cd_id cd_formula cd_molweight id clogp alogs cas_reg_no tpsa lipinski name no_formulations stem molfile mrdef enhanced_stereo arom_c sp3_c sp2_c sp_c halogen hetero_sp2_c rotb molimg o_n oh_nh inchi smiles rgb fda_labels inchikey status 5596 C23H17FN6O 412.428 5392 2.27 -4.89 1029712-80-8 85.07 0 capmatinib -tinib " -INDIGO-07192114512D 31 35 0 0 0 0 0 0 0 0999 V2000 0.5727 4.8308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0206 4.2177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2756 3.4331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0825 3.2615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2765 2.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0215 2.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5736 1.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3805 1.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6355 2.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0834 2.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9326 0.9807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6776 0.1961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2296 -0.4170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8971 -1.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4491 -0.9600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0366 -0.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2916 0.5391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7395 1.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7855 1.8638 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 8 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 13 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 11 19 4 0 0 0 0 14 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 21 26 4 0 0 0 0 24 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 23 30 4 0 0 0 0 6 31 1 0 0 0 0 M END " Capmatinib is a kinase inhibitor indicated for the treatment of adult patients with metastatic non-small cell lung cancer (NSCLC) whose tumors have a mutation that leads to mesenchymal-epithelial transition (MET) exon 14 skipping as detected by an FDA-approved test. f 20 2 1 0 1 1 4 NA 7 1 InChI=1S/C23H17FN6O/c1-25-22(31)18-6-5-16(11-19(18)24)21-13-28-23-27-12-17(30(23)29-21)10-14-4-7-20-15(9-14)3-2-8-26-20/h2-9,11-13H,10H2,1H3,(H,25,31) CNC(=O)C1=C(C=C(C=C1)C2=NN3C(=CN=C3N=C2)CC4=CC5=C(C=C4)N=CC=C5)F 28 LIOLIMKSCNQPLV-UHFFFAOYSA-N ONP 5597 C29H31N7O3 525.613 5393 3.21 -4.25 2152628-33-4 112.04 1 selpercatinib -tinib " -INDIGO-07192114512D 39 44 0 0 0 0 0 0 0 0999 V2000 13.4108 6.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0013 5.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2851 5.7245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5919 4.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7669 4.5953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3574 3.8791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7730 3.1664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3635 2.4501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5385 2.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2869 1.6609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9564 1.1789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6218 1.6666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5034 1.4026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7199 1.1444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1230 3.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5324 3.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2980 3.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8885 2.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0635 2.4361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6480 3.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0575 3.8650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8824 3.8685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8230 3.1453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4136 2.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5886 2.4255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5195 3.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5825 3.8544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4075 3.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1730 3.1382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3480 3.1347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9325 3.8474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1075 3.8439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6920 4.5566 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1014 5.2728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9264 5.2763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3419 4.5636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6859 5.9855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8609 5.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7175 4.9056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 8 12 4 0 0 0 0 10 13 1 0 0 0 0 13 14 3 0 0 0 0 9 15 4 0 0 0 0 15 16 4 0 0 0 0 6 16 4 0 0 0 0 15 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 17 22 4 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 23 28 1 0 0 0 0 27 29 1 0 0 0 0 25 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 31 36 4 0 0 0 0 34 37 1 0 0 0 0 37 38 1 0 0 0 0 2 39 1 0 0 0 0 M END " Selpercatinib is a kinase inhibitor. Selpercatinib inhibited wild-type RET and multiple mutated RET isoforms as well as VEGFR1 and VEGFR3 with IC50 values ranging from 0.92 nM to 67.8 nM. In other enzyme assays, selpercatinib also inhibited FGFR 1, 2, and 3 at higher concentrations that were still clinically achievable. In cellular assays, selpercatinib inhibited RET at approximately 60-fold lower concentrations than FGFR1 and 2 and approximately 8-fold lower concentration than VEGFR3 f 17 11 0 1 0 0 8 NA 10 1 InChI=1S/C29H31N7O3/c1-29(2,37)18-39-24-9-25(28-21(10-30)13-33-36(28)17-24)20-5-6-26(31-12-20)34-15-22-8-23(16-34)35(22)14-19-4-7-27(38-3)32-11-19/h4-7,9,11-13,17,22-23,37H,8,14-16,18H2,1-3H3 CC(C)(COC1=CN2C(=C(C=N2)C#N)C(=C1)C3=CN=C(C=C3)N4CC5CC(C4)N5CC6=CN=C(C=C6)OC)O 31 XIIOFHFUYBLOLW-UHFFFAOYSA-N ONP 5598 C24H21BrFN5O2 510.367 5394 5.06 -4.94 1442472-39-0 86.36 1 ripretinib -tinib " -INDIGO-07192114512D 33 36 0 0 0 0 0 0 0 0999 V2000 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 3 12 1 0 0 0 0 12 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 14 19 4 0 0 0 0 19 20 1 0 0 0 0 17 21 1 0 0 0 0 16 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 26 31 4 0 0 0 0 6 32 1 0 0 0 0 32 33 1 0 0 0 0 M END " Ripretinib is a tyrosine kinase inhibitor that inhibits KIT proto-oncogene receptor tyrosine kinase (KIT) and platelet derived growth factor receptor A (PDGFRA) kinase, including wild type, primary, and secondary mutations. Ripretinib also inhibits other kinases in vitro, such as PDGFRB, TIE2, VEGFR2, and BRAF f 17 3 4 0 2 2 5 NA 7 3 InChI=1S/C24H21BrFN5O2/c1-3-31-21-12-22(27-2)28-13-14(21)9-17(23(31)32)16-10-20(19(26)11-18(16)25)30-24(33)29-15-7-5-4-6-8-15/h4-13H,3H2,1-2H3,(H,27,28)(H2,29,30,33) CCN1C2=CC(=NC=C2C=C(C1=O)C3=CC(=C(C=C3Br)F)NC(=O)NC4=CC=CC=C4)NC 26 CEFJVGZHQAGLHS-UHFFFAOYSA-N ONP 5482 C13H19N3O7 329.309 5377 -1.13 -1.81 140.92 0 molnupiravir " -INDIGO-05102006422D 23 24 0 0 0 0 0 0 0 0999 V2000 -2.6786 0.8920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3931 0.4795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3931 -0.3455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6786 -0.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9641 -0.3455 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9641 0.4795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2496 -0.7580 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2496 0.8920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1075 0.8920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8220 0.4795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5822 -0.2731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9947 -1.5426 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1697 -1.5426 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0852 -0.7580 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7997 -0.3455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5141 -0.7580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3303 -2.2963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2049 -2.2777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2286 -0.3455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9431 -0.7581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6576 -0.3456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2286 0.4795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9431 -1.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 7 5 1 6 0 0 0 6 8 2 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 11 14 1 0 0 0 0 11 7 1 0 0 0 0 7 12 1 0 0 0 0 15 16 1 0 0 0 0 14 15 1 6 0 0 0 12 17 1 1 0 0 0 13 18 1 1 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 2 0 0 0 0 20 23 1 0 0 0 0 M END " EIDD-1931 has broad spectrum antiviral activity against SARS-CoV-2, MERS-CoV, SARS-CoV, and related zoonotic group 2b or 2c Bat-CoVs, as well as increased potency against a coronavirus bearing resistance mutations to the nucleoside analog inhibitor remdesivir f 0 8 5 0 0 3 6 NA 10 4 InChI=1S/C13H19N3O7/c1-6(2)12(19)22-5-7-9(17)10(18)11(23-7)16-4-3-8(15-21)14-13(16)20/h3-4,6-7,9-11,17-18,21H,5H2,1-2H3,(H,14,15,20)/t7-,9-,10-,11-/m1/s1 CC(C)C(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(NO)=NC1=O 14 HTNPEHXGEKVIHG-QCNRFFRDSA-N 5599 C18H23FO2 289.381 5395 3.63 -3.93 94153-53-4 40.46 0 fluoroestradiol F 18 " -INDIGO-07192114512D 21 24 0 0 1 0 0 0 0 0999 V2000 4.3228 -0.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9629 -0.1684 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4311 -0.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6190 -0.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3387 0.1221 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8705 0.7528 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6826 0.6076 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3340 1.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0168 0.6509 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7875 -0.1416 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2939 -0.7929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7927 0.9312 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5902 1.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7781 1.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2463 1.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5266 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9948 -0.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1827 -0.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0976 0.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4342 1.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9098 0.7029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 6 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 6 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 6 0 0 0 9 12 1 1 0 0 0 6 13 1 1 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 5 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 15 20 4 0 0 0 0 19 21 1 0 0 0 0 M ISO 1 12 18 M END " Fluoroestradiol F 18 binds ER and it is a radioactive diagnostic agent indicated for positron emission tomography (PET) imaging. The following binding affinity: Kd = 0.13 ± 0.02 nM, Bmax = 1901 ± 89 fmol/mg, and IC50 = 0.085 nM, was determined in an ER-positive human breast cancer cell line (MCF-7). Fluoroestradiol F 18 is indicated for characterization of estrogen receptor status of known or suspected metastatic lesions in patients with confirmed ER-positive breast cancer. f 6 12 0 0 1 0 0 NA 2 2 InChI=1S/C18H23FO2/c1-18-7-6-13-12-5-3-11(20)8-10(12)2-4-14(13)15(18)9-16(19)17(18)21/h3,5,8,13-17,20-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1/i19-1 C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)[18F])CCC4=C3C=CC(=C4)O 20 KDLLNMRYZGUVMA-ZYMZXAKXSA-N ONP 4929 5146 171544-35-7 ferumoxsil a large superparamagnetic iron oxide colloid; a miscible darkening agent; see also the dextran-coated superparamagnetic iron oxides - ferumoxides and ferumoxtran f NA 3931 Na2O4S 142.04 4212 7757-82-6 80.26 sodium sulfate 17 Sodium sulfate, potassium sulfate, and magnesium sulfate combination is used to cleanse the colon (bowel) before colonoscopy. f NA 14 5600 C16H10FN3 262.278 5396 3.18 -4.37 1522051-90-6 41.57 0 flortaucipir F 18 " -INDIGO-07192114512D 20 23 0 0 0 0 0 0 0 0999 V2000 3.7054 -0.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8985 -0.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3464 0.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6014 1.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4084 1.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9604 0.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7674 0.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0223 1.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8293 1.7117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3813 1.0986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1264 0.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3194 0.1425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1883 1.2701 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9339 1.5105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2665 1.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5214 0.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9694 -0.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1624 -0.2006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0925 0.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4595 1.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 4 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 1 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 10 13 1 0 0 0 0 4 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 3 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 15 20 4 0 0 0 0 M ISO 1 13 18 M STY 1 1 DAT M SLB 1 1 1 M SAL 1 1 14 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DA ALL 1 1 M SED 1 IMPL_H1 M END " Flortaucipir F 18 is a radioactive diagnostic agent indicated for positron emission tomography (PET) imaging of the brain to estimate the density and distribution of aggregated tau neurofibrillary tangles (NFTs) in adult patients with cognitive impairment who are being evaluated for Alzheimer’s disease (AD). It binds to aggregated tau protein. In the brains of patients with AD, tau aggregates combine to form NFTs, one of two components required for the neuropathological diagnosis of AD. In vitro, flortaucipir F 18 binds to paired helical filament (PHF) tau purified from brain homogenates of donors with AD. The dissociation constant (Kd) of flortaucipir F 18 binding to PHFs is 0.57 nM. In vivo, flortaucipir F 18 is differentially retained in neocortical areas that contain aggregated tau. In vitro, tritiated flortaucipir has been reported to bind with low nanomolar affinity to monoamine oxidase-A and monoamine oxidase-B, which could contribute to off target binding f 16 0 0 0 1 0 1 NA 3 1 InChI=1S/C16H10FN3/c17-16-4-2-11(8-19-16)10-1-3-12-13-9-18-6-5-14(13)20-15(12)7-10/h1-9,20H/i17-1 C1=CC2=C(C=C1C3=CN=C(C=C3)[18F])NC4=C2C=NC=C4 21 GETAAWDSFUCLBS-SJPDSGJFSA-N ONP 5480 C37H38N2O6 606.719 5375 7.59 -5.1 481-49-2 61.86 2 cepharanthine " -INDIGO-05102006422D 46 53 0 0 0 0 0 0 0 0999 V2000 -0.2679 -1.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9823 -1.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9823 -2.6223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2679 -3.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4466 -2.6223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4466 -1.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2312 -2.8773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7161 -2.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2312 -1.5424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6968 -3.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4113 -2.6223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3890 -1.7973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6968 -1.3848 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6968 -0.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2679 -0.5598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1611 1.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4466 0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1611 -0.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8755 -0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8755 0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8755 2.3278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1611 1.9152 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5900 1.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5900 1.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4466 2.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8755 3.1528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4466 -0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7444 -1.1432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5683 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8810 4.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5954 3.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5954 2.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8810 2.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1665 2.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1665 3.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3099 4.1172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0244 3.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3099 2.4672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3099 1.6422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0244 1.2297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0244 0.4047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3099 -0.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5954 0.4047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5954 1.2297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1611 2.7402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1258 -1.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 2 13 1 0 0 0 0 3 10 1 0 0 0 0 13 14 1 1 0 0 0 1 15 1 0 0 0 0 16 17 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 16 20 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 21 24 1 0 0 0 0 22 16 1 0 0 0 0 20 23 1 0 0 0 0 22 25 1 0 0 0 0 21 26 1 0 0 0 0 15 27 1 0 0 0 0 17 27 1 0 0 0 0 27 18 2 0 0 0 0 18 28 1 0 0 0 0 28 29 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 30 35 2 0 0 0 0 31 36 1 0 0 0 0 36 37 1 0 0 0 0 32 38 1 0 0 0 0 38 39 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 40 1 0 0 0 0 39 44 2 0 0 0 0 42 14 1 0 0 0 0 34 25 1 0 0 0 0 22 45 1 6 0 0 0 12 46 1 0 0 0 0 M END " The mechanism of action of cepharanthine is multifactorial. The drug exerts membrane effects (modulation of efflux pumps, membrane rigidification) as well as different intracellular and nuclear effects. Cepharanthine interferes with several metabolic axes, primarily with the AMP-activated protein kinase (AMPK) and NFkappaB signaling pathways. In particular, the anti-inflammatory effects of cepharanthine rely on AMPK activation and NFkappaB inhibition. f 24 13 0 0 0 0 2 NA 8 0 InChI=1S/C37H38N2O6/c1-38-13-11-24-18-31(41-4)33-20-27(24)28(38)16-23-7-10-30(40-3)32(17-23)44-26-8-5-22(6-9-26)15-29-35-25(12-14-39(29)2)19-34-36(37(35)45-33)43-21-42-34/h5-10,17-20,28-29H,11-16,21H2,1-4H3/t28-,29+/m1/s1 COC1=C2OC3=CC=C(C[C@@H]4N(C)CCC5=CC6=C(OCO6)C(OC6=C(OC)C=C7CCN(C)[C@H](CC(C=C1)=C2)C7=C6)=C45)C=C3 42 YVPXVXANRNDGTA-WDYNHAJCSA-N 5481 C27H35N6O8P 602.585 5376 1.71 -3.25 1809249-37-3 203.55 2 remdesivir -vir " -INDIGO-05102006422D 42 45 0 0 0 0 0 0 0 0999 V2000 4.5979 -2.6177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1854 -3.8872 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0104 -3.8872 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2653 -3.1027 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2143 -3.1027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4998 -2.6902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7853 -3.1027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4998 -1.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9288 -2.6902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2143 -1.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0709 -2.6902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -3.1027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3581 -2.6902 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0726 -3.1027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -3.9277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7870 -2.6902 0.0000 P 0 0 2 0 0 0 0 0 0 0 0 0 2.5015 -3.1027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2159 -2.6902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9304 -3.1027 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3849 -4.6224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7360 -4.5792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3581 -1.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4125 -1.9551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2363 -1.9983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8249 0.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4125 -0.5261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8250 -1.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6500 -1.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0625 -0.5261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6499 0.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2121 -0.4398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7996 -1.1543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2121 -1.8688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0371 -1.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4496 -1.1543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0371 -0.4398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6246 -3.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2920 -2.6534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9572 -2.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9064 -3.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5476 -4.1411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2746 -1.1543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 12 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 19 18 1 1 0 0 0 3 20 1 6 0 0 0 2 21 1 6 0 0 0 1 19 1 0 0 0 0 19 2 1 0 0 0 0 13 22 1 6 0 0 0 16 23 1 1 0 0 0 16 24 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 25 30 2 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 31 36 1 0 0 0 0 37 38 1 0 0 0 0 34 38 2 0 0 0 0 27 23 1 0 0 0 0 4 39 1 1 0 0 0 4 40 1 0 0 0 0 40 41 3 0 0 0 0 39 37 2 0 0 0 0 33 39 1 0 0 0 0 35 42 1 0 0 0 0 M END " Remdesivir is an investigational nucleotide analog with broad-spectrum antiviral activity. Remdesivir has demonstrated in vitro and in vivo activity in animal models against the viral pathogens MERS and SARS, which are also coronaviruses and are structurally similar to COVID-19. The limited preclinical data on remdesivir in MERS and SARS indicate that remdesivir may have potential activity against COVID-19. The only direct-acting antiviral (DAA) currently approved by FDA for the treatment of COVID-19 in certain populations. f 12 13 1 1 0 1 14 NA 14 4 InChI=1S/C27H35N6O8P/c1-4-18(5-2)13-38-26(36)17(3)32-42(37,41-19-9-7-6-8-10-19)39-14-21-23(34)24(35)27(15-28,40-21)22-12-11-20-25(29)30-16-31-33(20)22/h6-12,16-18,21,23-24,34-35H,4-5,13-14H2,1-3H3,(H,32,37)(H2,29,30,31)/t17-,21+,23+,24+,27-,42-/m0/s1 CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@](C#N)([C@H](O)[C@@H]1O)C1=CC=C2N1N=CN=C2N)OC1=CC=CC=C1 27 RWWYLEGWBNMMLJ-YSOARWBDSA-N ONP 5483 C17H15FN2O2 298.317 5378 2.99 -4.04 68.26 0 mefuparib -parib " -INDIGO-05102006422D 22 24 0 0 0 0 0 0 0 0999 V2000 -2.7679 2.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4823 2.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4823 1.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7679 0.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0534 1.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0534 2.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2688 0.9620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7839 1.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2687 2.2969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7679 -0.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1968 2.4545 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0411 1.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4536 0.9149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2786 0.9149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6911 1.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2786 2.3439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4536 2.3439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5161 1.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9287 2.3439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7537 2.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0534 -0.4331 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4823 -0.4331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 4 10 1 0 0 0 0 2 11 1 0 0 0 0 8 12 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 13 1 0 0 0 0 12 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 2 0 0 0 0 M END " Poly(ADP-ribose) Polymerase Inhibitors f 14 2 1 0 1 1 4 NA 4 2 InChI=1S/C17H15FN2O2/c1-20-9-10-2-4-11(5-3-10)15-7-12-6-13(18)8-14(17(19)21)16(12)22-15/h2-8,20H,9H2,1H3,(H2,19,21) CNCC1=CC=C(C=C1)C1=CC2=C(O1)C(=CC(F)=C2)C(N)=O 17 ROBJKLPZIPNAMV-UHFFFAOYSA-N 5077 C23H26FN6O9P 580.466 5280 1.56 -4.05 901119-35-5 186.72 2 fostamatinib 2 -tinib " -INDIGO-03252019372D 40 43 0 0 0 0 0 0 0 0999 V2000 -0.1389 2.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8534 1.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8534 1.0557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1389 0.6432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5756 1.0557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5756 1.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1389 -0.1818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5756 -0.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2900 -0.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5756 -1.4193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2900 -1.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0045 -1.4193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0045 -0.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5678 2.2933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2823 1.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9968 2.2933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7112 1.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7112 1.0557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9968 0.6432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2823 1.0557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4257 2.2933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1402 1.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1402 1.0557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4257 0.6432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1389 3.1183 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7190 -0.1818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7190 -1.8318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2900 -2.6568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7190 0.6432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4335 -1.4193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0045 -3.0693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8546 2.2932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9640 1.0989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3537 0.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4257 3.1183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1402 3.5308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1402 4.3558 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -5.8546 4.7683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6210 4.9969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4257 3.9433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 9 13 1 0 0 0 0 9 8 2 0 0 0 0 8 10 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 15 2 0 0 0 0 16 15 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 21 17 1 0 0 0 0 24 18 1 0 0 0 0 1 25 1 0 0 0 0 13 26 1 0 0 0 0 12 27 1 0 0 0 0 11 28 1 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 22 32 2 0 0 0 0 23 33 1 0 0 0 0 23 34 1 0 0 0 0 21 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 M END " Fostamatinib is a tyrosine kinase inhibitor with demonstrated activity against spleen tyrosine kinase (SYK). The major metabolite of fostamatinib, R406, inhibits signal transduction of Fc-activating receptors and B-cell receptor. The fostamatinib metabolite R406 reduces antibody-mediated destruction of platelets. f 15 7 1 0 1 1 10 NA 15 4 InChI=1S/C23H26FN6O9P/c1-23(2)21(31)30(11-38-40(32,33)34)20-14(39-23)6-7-17(28-20)27-19-13(24)10-25-22(29-19)26-12-8-15(35-3)18(37-5)16(9-12)36-4/h6-10H,11H2,1-5H3,(H2,32,33,34)(H2,25,26,27,28,29) COC1=CC(NC2=NC(NC3=CC=C4OC(C)(C)C(=O)N(COP(O)(O)=O)C4=N3)=C(F)C=N2)=CC(OC)=C1OC 26 1 GKDRMWXFWHEQQT-UHFFFAOYSA-N ONP 4954 5167 135968-09-1 lenograstim -grastim A glycosylated form of a recombinant therapeutic agent which is chemically identical to or similar to an endogenous human granulocyte colony-stimulating factor (G-CSF). Produced endogenously by monocytes, fibroblasts, and endothelial cells, G-CSF binds to and activates specific cell surface receptors, stimulating neutrophil progenitor proliferation and differentiation and selected neutrophil functions. f NA 5080 C31H36F6N4O5P 689.616 5283 2.66 -6.64 1703748-89-3 103.2 1 fosnetupitant 1 -pitant " -INDIGO-03252019372D 47 50 0 0 0 0 0 0 0 0999 V2000 -0.6654 0.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0491 0.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0491 -0.4229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6654 -0.8354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3799 -0.4229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3799 0.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6654 1.6396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0943 -0.8354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7635 -0.8354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4780 -1.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1925 -0.8354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9070 -1.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1925 -0.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6214 -0.8354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3359 -1.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3359 -2.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6214 -2.4854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9070 -2.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6214 -0.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9070 0.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9070 1.2271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6214 1.6396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3359 1.2271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3359 0.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0504 -0.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0504 -2.4854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7648 -2.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4793 -2.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4793 -3.3104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7648 -3.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0504 -3.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3038 -3.3392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9165 -4.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7410 -2.6396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5655 -2.6684 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9.3900 -2.6972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5943 -1.8439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5367 -3.4929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4780 -2.0729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1760 -0.1210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3510 -1.5499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8088 -1.2479 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5068 -0.1210 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6818 -1.5499 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6654 2.4646 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4904 1.6396 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1596 1.6396 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 5 8 1 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 12 14 1 0 0 0 0 12 18 2 0 0 0 0 14 19 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 19 20 1 0 0 0 0 19 24 2 0 0 0 0 24 25 1 0 0 0 0 16 26 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 26 27 1 0 0 0 0 26 31 1 0 0 0 0 29 32 1 0 0 0 0 29 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 35 38 1 0 0 0 0 10 39 2 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 42 8 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 45 7 1 0 0 0 0 7 46 1 0 0 0 0 7 47 1 0 0 0 0 M CHG 1 29 1 M END " Netupitant is a selective antagonist of human substance P/neurokinin 1 (NK-1) receptors. Delayed emesis has been largely associated with the activation of tachykinin family neurokinin 1 (NK-1) receptors (broadly distributed in the central and peripheral nervous systems) by substance P. As shown in in vitro and in vivo studies, netupitant inhibits substance P mediated responses. f 17 13 1 0 6 1 10 NA 9 2 InChI=1S/C31H35F6N4O5P/c1-20-8-6-7-9-24(20)25-17-27(40-10-12-41(5,13-11-40)19-46-47(43,44)45)38-18-26(25)39(4)28(42)29(2,3)21-14-22(30(32,33)34)16-23(15-21)31(35,36)37/h6-9,14-18H,10-13,19H2,1-5H3,(H-,43,44,45)/p+1 CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=C(C)C=CC=C1)N1CC[N+](C)(COP(O)(O)=O)CC1 26 1 HZIYEEMJNBKMJH-UHFFFAOYSA-O ONP 5082 C29H34Cl2N6O3S2 649.65 5285 4.81 -5.15 570406-98-3 101.9 1 avatrombopag 1 " -INDIGO-03252019372D 42 47 0 0 0 0 0 0 0 0999 V2000 1.2980 0.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7105 -0.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5355 -0.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9480 0.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5355 0.7740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7105 0.7740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4730 0.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7730 0.0595 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1855 -0.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0106 -0.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4231 0.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0106 0.7740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1855 0.7740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0605 0.7740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0605 -0.6549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7645 -0.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2494 0.0125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0340 -0.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0340 -1.0674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2494 -1.3224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7015 0.2425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6152 1.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2827 1.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0364 1.2123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1226 0.3919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4551 -0.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7038 1.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6176 2.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2850 3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0387 2.6671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1249 1.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4575 1.3617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7015 -1.5524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4861 -1.2974 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9710 -1.9649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4861 -2.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7015 -2.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7410 -3.4169 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9480 -1.3694 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.2481 0.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6606 0.7740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6606 -0.6549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 4 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 7 14 2 0 0 0 0 7 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 16 17 1 0 0 0 0 16 20 2 0 0 0 0 18 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 21 22 1 0 0 0 0 21 26 1 0 0 0 0 24 27 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 27 28 1 0 0 0 0 27 32 1 0 0 0 0 19 33 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 33 34 1 0 0 0 0 33 37 2 0 0 0 0 36 38 1 0 0 0 0 3 39 1 0 0 0 0 11 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 M END " Avatrombopag is an orally bioavailable, small molecule TPO receptor agonist that stimulates proliferation and differentiation of megakaryocytes from bone marrow progenitor cells resulting in an increased production of platelets. Avatrombopag does not compete with TPO for binding to the TPO receptor and has an additive effect with TPO on platelet production. f 12 15 2 0 2 2 7 NA 9 2 InChI=1S/C29H34Cl2N6O3S2/c30-20-15-23(41-17-20)24-27(37-12-10-35(11-13-37)21-4-2-1-3-5-21)42-29(33-24)34-26(38)19-14-22(31)25(32-16-19)36-8-6-18(7-9-36)28(39)40/h14-18,21H,1-13H2,(H,39,40)(H,33,34,38) OC(=O)C1CCN(CC1)C1=NC=C(C=C1Cl)C(=O)NC1=NC(C2=CC(Cl)=CS2)=C(S1)N1CCN(CC1)C1CCCCC1 31 1 OFZJKCQENFPZBH-UHFFFAOYSA-N ONP 5057 C26H23N7O2 465.517 5260 2.05 -4.63 1420477-60-6 118.51 0 acalabrutinib 1 -tinib " -INDIGO-01021810572D 35 39 0 0 0 0 0 0 0 0999 V2000 -0.3654 0.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0799 0.0803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0799 -0.7447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3654 -1.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3490 -0.7447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3490 0.0803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7944 -1.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0635 0.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0635 1.3178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7780 0.0803 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4924 0.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2069 1.7303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4924 1.3178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2069 0.0803 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9214 0.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9214 1.3178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5481 -0.8217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1001 -1.4348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6876 -2.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8806 -1.9777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6586 0.0776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1777 -0.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8821 -1.3337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8437 -0.0514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0232 -2.9029 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8380 -3.0319 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9670 -3.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2320 -4.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6486 -3.6380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4214 -2.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2078 -1.6517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2182 -2.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0151 -2.8757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8219 -3.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3245 0.5897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 12 16 2 0 0 0 0 13 11 2 0 0 0 0 11 14 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 7 1 0 0 0 0 17 7 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 21 24 2 0 0 0 0 17 24 1 0 0 0 0 23 18 1 0 0 0 0 25 19 1 6 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 25 26 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 3 0 0 0 0 33 34 1 0 0 0 0 24 35 1 0 0 0 0 M END " Acalabrutinib is a small-molecule inhibitor of BTK. Acalabrutinib and its active metabolite, ACP-5862, form a covalent bond with a cysteine residue in the BTK active site, leading to inhibition of BTK enzymatic activity. BTK is a signaling molecule of the B cell antigen receptor (BCR) and cytokine receptor pathways. In B cells, BTK signaling results in activation of pathways necessary for B-cell proliferation, trafficking, chemotaxis, an adhesion. In nonclinical studies, acalabrutinib inhibited BTK mediated activation of downstream signaling proteins CD86 and CD69 and inhibited malignant B-cell proliferation and survival. f 17 5 2 2 0 2 5 NA 9 2 InChI=1S/C26H23N7O2/c1-2-6-21(34)32-15-5-7-19(32)25-31-22(23-24(27)29-14-16-33(23)25)17-9-11-18(12-10-17)26(35)30-20-8-3-4-13-28-20/h3-4,8-14,16,19H,5,7,15H2,1H3,(H2,27,29)(H,28,30,35)/t19-/m0/s1 CC#CC(=O)N1CCC[C@H]1C1=NC(=C2N1C=CN=C2N)C1=CC=C(C=C1)C(=O)NC1=CC=CC=N1 31 1 WDENQIQQYWYTPO-IBGZPJMESA-N ONP 5058 C27H41NO8 507.624 5261 3.7 -5.2 860005-21-6 139.36 1 latanoprostene bunod 1 " -INDIGO-01021810572D 38 39 0 0 0 0 0 0 0 0999 V2000 3.5913 -1.5361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8768 -1.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8768 -2.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5913 -3.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3057 -2.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3057 -1.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8768 -0.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1623 -0.7111 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1623 -1.5361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5913 -0.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4479 -0.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7334 -0.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0189 -0.2986 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7334 0.9389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0189 0.5264 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4479 0.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7657 0.7814 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2506 0.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7657 -0.5535 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2729 0.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0189 1.3514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0189 -1.1236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0206 1.5660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0207 -1.3381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9873 0.9389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7018 0.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4163 0.9389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1307 0.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8452 0.9389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1307 -0.2986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5597 0.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2741 0.9389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9886 0.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7031 0.9389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4176 0.5264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1320 0.9388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8465 0.5263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1320 1.7638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 6 0 0 0 7 10 1 0 0 0 0 1 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 13 12 1 1 0 0 0 15 14 1 6 0 0 0 14 16 1 0 0 0 0 15 13 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 17 15 1 0 0 0 0 19 13 1 0 0 0 0 16 20 2 0 0 0 0 15 21 1 1 0 0 0 13 22 1 6 0 0 0 17 23 1 6 0 0 0 19 24 1 6 0 0 0 25 26 1 0 0 0 0 25 20 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 M CHG 2 36 1 37 -1 M END " Latanoprostene bunod is thought to lower intraocular pressure by increasing outflow of aqueous humor through both the trabecular meshwork and uveoscleral routes. Intraocular pressure is a major modifiable risk factor for glaucoma progression. Reduction of intraocular pressure reduces risk of glaucomatous visual field loss. f 6 18 3 0 0 1 19 NA 9 3 InChI=1S/C27H41NO8/c29-22(15-14-21-10-4-3-5-11-21)16-17-24-23(25(30)20-26(24)31)12-6-1-2-7-13-27(32)35-18-8-9-19-36-28(33)34/h1,3-6,10-11,22-26,29-31H,2,7-9,12-20H2/b6-1-/t22-,23+,24+,25-,26+/m0/s1 O[C@H](CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)OCCCCO[N+]([O-])=O)CCC1=CC=CC=C1 15 1 LOVMMUBRQUFEAH-UIEAZXIASA-N ONP 4930 CH4N2O 62.048 5147 -1.66 0.84 594-05-8 69.11 UREA C 14 " -INDIGO-08151712072D 4 3 0 0 0 0 0 0 0 0999 V2000 -0.4125 -1.3554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0164 -1.3554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -0.1179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 M ISO 1 2 14 M END " f 0 0 1 0 0 1 0 NA 3 2 InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)/i1+2 N[14C](N)=O 1 XSQUKJJJFZCRTK-NJFSPNSNSA-N 5059 C29H28F4N4O4 572.561 5262 6.92 -4.76 917389-32-3 77.84 2 letermovir 4 -vir " -INDIGO-01021810572D 41 45 0 0 0 0 0 0 0 0999 V2000 -4.2021 -0.1722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2021 0.6528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9166 1.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6311 0.6528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6311 -0.1722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9166 -0.5847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7732 -0.1722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7732 0.6528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4877 1.0653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4877 -0.5847 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0587 -0.5847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6298 -1.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6298 -0.5847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3442 -0.1722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0587 -1.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3442 -1.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0587 1.0653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6298 1.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6298 1.8903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3442 2.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0587 1.8903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3442 0.6528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0847 2.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5136 2.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5136 3.1278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7992 3.5403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0847 3.1278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7992 1.8903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9166 1.8903 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4877 -1.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2021 -1.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9166 -1.4097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2021 -2.6472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7732 -1.8222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7732 -2.6472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0847 -0.1722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7992 4.3653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5136 4.7778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7992 0.2403 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4972 -0.8867 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3278 0.5423 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 7 10 1 0 0 0 0 9 2 1 0 0 0 0 1 10 1 0 0 0 0 7 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 12 16 2 0 0 0 0 14 11 1 0 0 0 0 11 15 2 0 0 0 0 8 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 18 22 1 0 0 0 0 21 17 1 0 0 0 0 17 22 1 0 0 0 0 19 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 24 28 2 0 0 0 0 27 23 2 0 0 0 0 23 28 1 0 0 0 0 3 29 1 0 0 0 0 10 30 1 1 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 15 34 1 0 0 0 0 34 35 1 0 0 0 0 13 36 1 0 0 0 0 26 37 1 0 0 0 0 37 38 1 0 0 0 0 39 36 1 0 0 0 0 36 40 1 0 0 0 0 36 41 1 0 0 0 0 M END " Letermovir inhibits the CMV DNA terminase complex (pUL51, pUL56, and pUL89) which is required for viral DNA processing and packaging. Biochemical characterization and electron microscopy demonstrated that letermovir affects the production of proper unit length genomes and interferes with virion maturation. Genotypic characterization of virus resistant to letermovir confirmed that letermovir targets the terminase complex. f 18 9 2 0 4 2 7 NA 8 1 InChI=1S/C29H28F4N4O4/c1-40-20-6-3-5-19(16-20)35-11-13-36(14-12-35)28-34-27-21(7-4-8-22(27)30)23(17-26(38)39)37(28)24-15-18(29(31,32)33)9-10-25(24)41-2/h3-10,15-16,23H,11-14,17H2,1-2H3,(H,38,39)/t23-/m0/s1 COC1=CC=CC(=C1)N1CCN(CC1)C1=NC2=C(C=CC=C2F)[C@H](CC(O)=O)N1C1=C(OC)C=CC(=C1)C(F)(F)F 29 1 FWYSMLBETOMXAG-QHCPKHFHSA-N ONP 5049 C12H16BNO5S 297.13 5253 -3.44 -3.28 1360457-46-0 95.86 0 vaborbactam 1 -bactam " -INDIGO-09071710092D 22 23 0 0 0 0 0 0 0 0999 V2000 0.7955 1.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0811 0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0811 -0.1473 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7955 -0.5598 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 1.5100 -0.1473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5100 0.6777 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2245 1.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9389 0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6534 1.0902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9389 -0.1473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7955 -1.3848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6334 -0.5598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3479 -0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0623 -0.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3479 0.6777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7768 -0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8631 0.6732 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6700 0.8447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0825 0.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5305 -0.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6334 0.2652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2245 0.2652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 1 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 4 11 1 0 0 0 0 3 12 1 1 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 16 17 1 0 0 0 0 16 20 2 0 0 0 0 3 21 1 6 0 0 0 6 22 1 6 0 0 0 M END " Vaborbactam is a non-suicidal beta-lactamase inhibitor that protects meropenem from degradation by certain serine beta-lactamases such as Klebsiella pneumoniae carbapenemase (KPC). Vaborbactam does not have any antibacterial activity. Vaborbactam does not decrease the activity of meropenem against meropenem-susceptible organisms. f 4 6 2 0 0 2 5 NA 6 3 InChI=1S/C12H16BNO5S/c15-11(7-9-2-1-5-20-9)14-10-4-3-8(6-12(16)17)19-13(10)18/h1-2,5,8,10,18H,3-4,6-7H2,(H,14,15)(H,16,17)/t8-,10-/m0/s1 OB1O[C@H](CC(O)=O)CC[C@@H]1NC(=O)CC1=CC=CS1 12 1 IOOWNWLVCOUUEX-WPRPVWTQSA-N ONP 5050 C8H12ClN3O2 217.65 5254 1.69 -2.35 166734-83-4 60.96 0 levornidazole -nidazole " -INDIGO-01021810582D 14 14 0 0 0 0 0 0 0 0999 V2000 -5.9469 2.2100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7171 1.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6740 1.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8771 0.8770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4278 1.5689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3151 0.5713 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1860 -0.2435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0853 0.8670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5814 0.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7666 -0.0223 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4709 -0.7925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2474 0.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6039 1.6120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6561 -0.9215 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 6 0 0 0 5 13 1 0 0 0 0 11 14 1 0 0 0 0 M CHG 2 6 1 8 -1 M END " Levornidazole is a nitroimidazole derivative, which is mediated through the reduction in anaerobic environment into amino or the formation of free radicals from the nitro, interacting with celluar components, results in the death of microorganisms. It is indicated for the treatment of a variety of infectious diseases caused by sensitive anaerobic bacteria. f 3 5 0 0 1 0 4 NA 5 0 InChI=1S/C8H12ClN3O2/c1-6(3-9)5-11-7(2)10-4-8(11)12(13)14/h4,6H,3,5H2,1-2H3/t6-/m1/s1 C[C@H](CCl)CN1C(C)=NC=C1[N+]([O-])=O 6 YDSAJOSZKLMHFJ-ZCFIWIBFSA-N 5051 C11H18N4O4 270.289 5255 -0.52 -1.34 92478-27-8 93.66 0 morinidazole -nidazole " -INDIGO-01021810582D 19 20 0 0 0 0 0 0 0 0999 V2000 -8.6084 -0.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1276 -1.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6783 -2.0694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8814 -1.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8382 -1.0321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2403 -2.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1463 -0.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8219 0.0605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4112 -0.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7193 -0.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4112 -1.7823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9843 -0.8826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2698 -0.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9843 -1.7076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2698 -2.1201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5553 -1.7076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5553 -0.8826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2386 0.6438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6188 0.2740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 1 8 1 0 0 0 0 9 7 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 13 12 1 0 0 0 0 12 14 1 0 0 0 0 8 18 1 0 0 0 0 8 19 2 0 0 0 0 M CHG 2 8 1 18 -1 M END " Morinidazole is a nitroimidazole antibiotic indicated for the treatment of sensitive anaerobic bacterial infections including appendicitis and pelvic inflammatory disease caused by anaerobic bacteria. t 3 8 0 0 0 0 5 NA 8 1 InChI=1S/C11H18N4O4/c1-9-12-6-11(15(17)18)14(9)8-10(16)7-13-2-4-19-5-3-13/h6,10,16H,2-5,7-8H2,1H3 CC1=NC=C(N1CC(O)CN1CCOCC1)[N+]([O-])=O 10 GAZGHCHCYRSPIV-UHFFFAOYSA-N 5022 C11H14N4O4 266.257 5229 -1.23 -1.78 209799-67-7 129.97 1 forodesine " -INDIGO-08151712072D 19 21 0 0 0 0 0 0 0 0999 V2000 -7.0714 3.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7859 2.7107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7859 1.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0714 1.4732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3570 1.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3570 2.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5724 1.6308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0874 2.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5723 2.9656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0714 3.9482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3175 0.8461 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8024 0.1787 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3175 -0.4887 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5329 -0.2338 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5329 0.5912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6274 0.1787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5725 -1.2733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8654 -0.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1118 -0.3832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 1 10 2 0 0 0 0 11 7 1 6 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 1 0 0 0 13 17 1 1 0 0 0 14 18 1 6 0 0 0 18 19 1 0 0 0 0 M END " Forodesine is a transition state analogue that binds preferentially to and inhibits purine nucleotide phosphorylase (PNP), resulting in the accumulation of deoxyguanosine triphosphate and the subsequent inhibition of the enzyme ribonucleoside diphosphate reductase and DNA synthesis. This agent selectively causes apoptosis in stimulated or malignant T-lymphocytes. A transition state analogue is a substrate designed to mimic the properties or the geometry of the transition state of reaction. f 4 5 2 0 0 2 2 NA 8 6 InChI=1S/C11H14N4O4/c16-2-5-9(17)10(18)7(15-5)4-1-12-8-6(4)13-3-14-11(8)19/h1,3,5,7,9-10,12,15-18H,2H2,(H,13,14,19)/t5-,7+,9-,10+/m1/s1 OC[C@H]1N[C@H]([C@H](O)[C@@H]1O)C1=CNC2=C1NC=NC2=O 15 IWKXDMQDITUYRK-KUBHLMPHSA-N 5025 C35H30N4O4 570.649 5231 5.53 -4.56 120685-11-2 77.73 2 midostaurin 1 " -INDIGO-08151712072D 45 53 0 0 0 0 0 0 0 0999 V2000 -3.0937 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5062 2.1582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3313 2.1582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7438 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3313 0.7293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5062 0.7293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8832 0.1162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6369 0.4517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5507 1.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9543 0.1162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2006 0.4517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2868 1.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3906 0.1161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0581 0.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9719 1.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2182 1.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4469 0.1161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 0.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8656 1.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6193 1.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5862 2.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9188 3.4277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2513 2.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3708 3.1977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7117 -0.6908 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1258 -0.6908 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9006 -0.2434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6754 -1.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9006 -2.0328 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1258 -1.5854 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9006 -2.8578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1861 -3.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6151 -3.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6151 -4.0953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3295 -2.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3295 -2.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0440 -1.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7585 -2.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7585 -2.8577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0440 -3.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4113 -1.9979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3053 -0.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5302 -0.7936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6151 -2.4453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6969 -1.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 4 9 1 0 0 0 0 5 7 1 0 0 0 0 10 11 1 0 0 0 0 1 12 1 0 0 0 0 6 10 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 8 13 2 0 0 0 0 9 16 2 0 0 0 0 9 8 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 11 17 2 0 0 0 0 12 20 2 0 0 0 0 12 11 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 2 23 1 0 0 0 0 3 21 1 0 0 0 0 21 24 2 0 0 0 0 25 7 1 6 0 0 0 26 10 1 6 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 26 1 0 0 0 0 27 26 1 0 0 0 0 27 25 1 0 0 0 0 25 28 1 0 0 0 0 29 31 1 6 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 35 36 1 0 0 0 0 35 40 2 0 0 0 0 30 41 1 6 0 0 0 26 42 1 1 0 0 0 25 43 1 1 0 0 0 29 44 1 1 0 0 0 41 45 1 0 0 0 0 M END " Midostaurin is a small molecule that inhibits multiple receptor tyrosine kinases. In vitro biochemical or cellular assays have shown that midostaurin or its major human active metabolites CGP62221 and CGP52421 inhibit the activity of wild type FLT3, FLT3 mutant kinases (ITD and TKD), KIT (wild type and D816V mutant), PDGFR-alfa/beta, VEGFR2, as well as members of the serine/threonine kinase PKC (protein kinase C) family. Midostaurin demonstrated the ability to inhibit FLT3 receptor signaling and cell proliferation, and it induced apoptosis in leukemic cells expressing ITD and TKD mutant FLT3 receptors or overexpressing wild type FLT3 and PDGF receptors. Midostaurin also demonstrated the ability to inhibit KIT signaling, cell proliferation and histamine release and induce apoptosis in mast cells. f 24 9 2 0 0 2 3 NA 8 1 InChI=1S/C35H30N4O4/c1-35-32(42-3)25(37(2)34(41)19-11-5-4-6-12-19)17-26(43-35)38-23-15-9-7-13-20(23)28-29-22(18-36-33(29)40)27-21-14-8-10-16-24(21)39(35)31(27)30(28)38/h4-16,25-26,32H,17-18H2,1-3H3,(H,36,40)/t25-,26-,32-,35+/m1/s1 CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=CC=CC=C3C3=C4CNC(=O)C4=C4C5=CC=CC=C5N2C4=C13)N(C)C(=O)C1=CC=CC=C1 45 1 BMGQWWVMWDBQGC-IIFHNQTCSA-N OFP 4912 5129 143003-46-7 alglucerase -ase modified form of human placental glucocerebrosidase; oligosaccharide units of glucocerebrosidase are sequentially deglycosylated to yield a mannose-terminated preparation which is targeted to the mannose lectin on the macrophage plasma membrane f NA 5484 C26H27FN10 498.57 5379 2.47 -4.22 1703793-34-3 106.29 0 avapritinib 3 -tinib " -INDIGO-05102006422D 37 42 0 0 0 0 0 0 0 0999 V2000 -1.0268 1.4500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7412 1.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7412 0.2125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0268 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3123 0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3123 1.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4022 -0.2000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1166 0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8311 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5456 0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5456 1.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8311 1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1166 1.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4557 1.4500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1702 2.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8847 2.2750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8847 1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1702 1.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4557 2.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5991 2.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3136 3.9251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0281 3.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0281 2.6875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3136 2.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5991 3.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6955 2.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4406 1.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6156 1.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3380 -0.5189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0054 -0.0340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7505 0.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9255 0.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6706 -0.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3380 -1.3439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2600 1.4500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0276 -0.9351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8515 -0.8919 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 2 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 15 19 1 0 0 0 0 18 14 1 0 0 0 0 14 19 1 0 0 0 0 16 20 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 21 25 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 23 26 1 0 0 0 0 28 24 2 0 0 0 0 24 20 1 0 0 0 0 20 25 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 29 33 1 0 0 0 0 32 27 1 0 0 0 0 29 34 1 0 0 0 0 11 35 1 0 0 0 0 7 36 1 1 0 0 0 7 37 1 0 0 0 0 M END " Avapritinib is a tyrosine kinase inhibitor that targets PDGFRA and PDGFRA D842 mutants as well as multiple KIT exon 11, 11/17 and 17 mutants with half maximal inhibitory concentrations (IC50s) less than 25 nM. Certain mutations in PDGFRA and KIT can result in the autophosphorylation and constitutive activation of these receptors which can contribute to tumor cell proliferation. Other potential targets for avapritinib include wild type KIT, PDGFRB, and CSFR1. f 19 7 0 0 1 0 5 NA 10 1 InChI=1S/C26H27FN10/c1-26(28,20-3-5-22(27)6-4-20)21-13-29-25(30-14-21)36-9-7-35(8-10-36)24-23-11-18(16-37(23)33-17-31-24)19-12-32-34(2)15-19/h3-6,11-17H,7-10,28H2,1-2H3/t26-/m0/s1 CN1C=C(C=N1)C1=CN2N=CN=C(N3CCN(CC3)C3=NC=C(C=N3)[C@@](C)(N)C3=CC=C(F)C=C3)C2=C1 31 1 DWYRIWUZIJHQKQ-SANMLTNESA-N ONP 5485 C34H44N4O4 572.75 5380 3.18 -4.79 1403254-99-8 83.14 1 tazemetostat 1 -stat " -INDIGO-05102006422D 42 46 0 0 0 0 0 0 0 0999 V2000 -4.8438 -0.8697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1293 -0.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1293 0.3679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8438 0.7804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5582 0.3679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5582 -0.4572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4148 0.7804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7003 0.3679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9859 0.7804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7003 -0.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9859 -0.8697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2714 -0.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2714 0.3679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5569 -0.8697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5569 -1.6947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1576 -2.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8720 -1.6947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8720 -0.8697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1576 -0.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5865 -0.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5865 -2.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1576 -2.9322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8720 -3.3447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5569 -3.3447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2714 -2.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8720 -4.1697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5865 -4.5822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3010 -4.1697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3010 -3.3447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5865 -2.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5865 0.3678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3009 -0.8696 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0154 -0.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7299 -0.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7299 -1.6946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4444 -2.1071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1589 -1.6946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1589 -0.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4444 -0.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8734 -2.1071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4444 0.3679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0155 -2.1071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 9 13 2 0 0 0 0 9 8 1 0 0 0 0 8 10 2 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 15 1 0 0 0 0 14 19 2 0 0 0 0 12 14 1 0 0 0 0 18 20 1 0 0 0 0 17 21 1 0 0 0 0 16 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 23 26 1 0 0 0 0 23 30 1 0 0 0 0 20 31 2 0 0 0 0 20 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 34 35 1 0 0 0 0 34 39 2 0 0 0 0 37 40 1 0 0 0 0 39 41 1 0 0 0 0 35 42 2 0 0 0 0 M END " Tazemetostat is an inhibitor of the methyltransferase, EZH2, and some EZH2 gain-of-function mutations including Y646X and A687V. Tazemetostat also inhibited EZH1 with a half-maximal inhibitory concentration (IC50) of 392 nM, approximately 36 times higher than the IC50 for inhibition of EZH2 f 12 16 6 0 0 2 9 NA 8 2 InChI=1S/C34H44N4O4/c1-5-38(29-10-14-41-15-11-29)32-20-28(27-8-6-26(7-9-27)22-37-12-16-42-17-13-37)19-30(25(32)4)33(39)35-21-31-23(2)18-24(3)36-34(31)40/h6-9,18-20,29H,5,10-17,21-22H2,1-4H3,(H,35,39)(H,36,40) CCN(C1CCOCC1)C1=CC(=CC(C(=O)NCC2=C(C)C=C(C)NC2=O)=C1C)C1=CC=C(CN2CCOCC2)C=C1 29 1 NSQSAUGJQHDYNO-UHFFFAOYSA-N ONP 5486 C28H28F2N6O3 534.568 5381 3.68 -3.85 1289023-67-1 113.68 1 rimegepant 1 -gepant " -INDIGO-05102006422D 41 46 0 0 0 0 0 0 0 0999 V2000 -3.6161 1.3748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3594 1.0168 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5429 0.2126 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0286 -0.4325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2036 -0.4325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6892 0.2126 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8728 1.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1686 1.8626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5458 1.4501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5458 0.6251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1686 0.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8831 0.6251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8831 1.4501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2603 0.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2603 -0.6124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9748 0.6251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5976 1.8626 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0218 -0.2724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4411 -1.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0286 -1.8614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2036 -1.8614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7911 -1.1470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1841 -0.3066 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1841 0.7318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7718 3.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5968 3.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0093 2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5969 1.7313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7719 1.7313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3593 2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0094 1.0168 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.8343 2.4458 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9795 1.7901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2651 1.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2651 0.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9795 0.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6940 0.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6940 1.3776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8526 2.6472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6776 2.6472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4032 3.3391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 1 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 13 17 1 0 0 0 0 6 16 1 1 0 0 0 6 18 1 6 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 4 19 2 0 0 0 0 5 22 2 0 0 0 0 5 4 1 0 0 0 0 3 23 1 1 0 0 0 3 24 1 6 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 25 30 2 0 0 0 0 28 31 1 0 0 0 0 27 32 1 0 0 0 0 2 29 1 6 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 33 38 2 0 0 0 0 39 40 1 0 0 0 0 40 33 1 0 0 0 0 39 41 2 0 0 0 0 17 39 1 0 0 0 0 34 17 1 0 0 0 0 M END " Rimegepant is a calcitonin gene-related peptide receptor antagonist f 16 10 2 0 2 2 4 NA 9 2 InChI=1S/C28H28F2N6O3/c29-20-6-1-4-17(23(20)30)18-8-9-22(25-19(24(18)31)5-2-12-32-25)39-28(38)35-14-10-16(11-15-35)36-21-7-3-13-33-26(21)34-27(36)37/h1-7,12-13,16,18,22,24H,8-11,14-15,31H2,(H,33,34,37)/t18-,22+,24-/m0/s1 N[C@H]1[C@@H](CC[C@@H](OC(=O)N2CCC(CC2)N2C(=O)NC3=NC=CC=C23)C2=NC=CC=C12)C1=C(F)C(F)=CC=C1 34 1 KRNAOFGYEFKHPB-ANJVHQHFSA-N ONP 5083 C37H53NO8 639.83 5286 6 -5.09 113507-06-5 116.04 2 moxidectin 1 " -INDIGO-03252019372D 47 51 0 0 0 0 0 0 0 0999 V2000 -1.7063 2.4520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4208 2.0395 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4208 1.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7063 0.8020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9919 1.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9919 2.0395 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2774 3.2770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9919 2.8645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2774 1.6270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4370 2.0395 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4370 2.8645 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1353 2.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8498 2.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5642 2.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2787 2.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5642 3.2770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2787 1.2145 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9932 0.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5642 0.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5642 -0.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8497 -0.4355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7063 -0.0230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4208 -0.4355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4208 -1.2605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1353 -0.0230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1353 -1.6730 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1353 -2.4981 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4208 -2.9106 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7064 -2.4981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7064 -1.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9199 -2.7530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4048 -2.0856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9199 -1.4181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1515 1.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 2.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1515 0.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5805 1.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2949 2.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5805 0.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1515 3.2770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2774 4.1020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9919 4.5145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7064 4.1020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2215 -0.8526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4208 -3.7356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9919 -2.9106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1353 -3.3231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 6 8 1 1 0 0 0 6 9 1 0 0 0 0 2 12 1 1 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 6 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 4 22 1 1 0 0 0 22 23 1 0 0 0 0 24 23 1 6 0 0 0 23 25 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 24 26 1 0 0 0 0 24 30 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 26 33 1 0 0 0 0 27 31 1 1 0 0 0 21 33 2 0 0 0 0 10 34 1 1 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 11 40 1 6 0 0 0 7 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 26 44 1 6 0 0 0 28 45 1 1 0 0 0 29 46 1 0 0 0 0 27 47 1 6 0 0 0 M END " The mechanism by which moxidectin exhibits its effect against O. volvulus is not known. Studies with other nematodes suggest that moxidectin binds to glutamate-gated chloride channels (GluCl), gamma-aminobutyric acid (GABA) receptors and/or ATP-binding cassette (ABC) transporters. This leads to increased permeability, influx of chloride ions, hyperpolarization and muscle paralysis. Additionally, there is a reduction in motility of all stages of the parasite, excretion of immunomodulatory proteins, and the fertility of both male and female adult worms. f 0 25 12 0 0 2 3 NA 9 2 InChI=1S/C37H53NO8/c1-21(2)14-25(6)33-26(7)31(38-42-8)19-36(46-33)18-29-17-28(45-36)13-12-23(4)15-22(3)10-9-11-27-20-43-34-32(39)24(5)16-30(35(40)44-29)37(27,34)41/h9-12,14,16,21-22,26,28-30,32-34,39,41H,13,15,17-20H2,1-8H3/b10-9+,23-12+,25-14+,27-11+,38-31+/t22-,26-,28+,29-,30-,32+,33+,34+,36-,37+/m0/s1 CO\N=C1/C[C@]2(C[C@@H]3C[C@@H](C\C=C(C)\C[C@@H](C)\C=C\C=C4/CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)O[C@@H]([C@H]1C)C(\C)=C\C(C)C 31 1 YZBLFMPOMVTDJY-LSGXYNIPSA-N ONP 5084 C25H48N6O10 592.691 5287 -2.37 -1.68 1154757-24-0 269.29 3 plazomicin 2 -micin " -INDIGO-03252019372D 43 45 0 0 0 0 0 0 0 0999 V2000 -2.5992 -0.4647 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3137 -0.8772 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3137 -1.7022 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5992 -2.1147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8847 -1.7022 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8847 -0.8772 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5992 0.3603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1703 -0.4647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1703 0.7532 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1703 2.4032 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8847 1.9907 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8847 1.1657 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4558 1.1657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4558 1.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5992 0.7532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5992 2.4032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3137 1.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1703 -2.1147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4558 -1.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2587 -2.1147 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4558 -0.8772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9731 -1.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2587 -2.9397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6876 -2.1147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4021 -1.7022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0281 -2.1147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0281 -0.4647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7426 -0.8772 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4571 -0.4647 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1715 -0.8772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1715 -1.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4571 -2.1147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7426 -1.7022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4571 0.3603 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4571 -2.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1716 -3.3522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8860 -2.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6005 -3.3522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3150 -2.9397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8114 0.2340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0281 -1.2897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7834 2.9552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6182 3.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 6 0 0 0 6 8 1 1 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 12 9 1 0 0 0 0 9 13 1 0 0 0 0 12 15 1 6 0 0 0 11 16 1 1 0 0 0 16 17 1 0 0 0 0 5 18 1 6 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 6 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 3 26 1 6 0 0 0 2 27 1 1 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 28 1 0 0 0 0 29 28 1 0 0 0 0 29 34 1 1 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 9 40 1 1 0 0 0 28 41 1 6 0 0 0 10 42 1 1 0 0 0 10 43 1 6 0 0 0 M END " Plazomicin is an aminoglycoside that acts by binding to bacterial 30S ribosomal subunit, thereby inhibiting protein synthesis. Plazomicin has concentration-dependent bactericidal activity as measured by time kill studies. In vitro studies demonstrated a plazomicin post-antibiotic effect ranging from 0.2 to 2.6 hours at 2X MIC against Enterobacteriaceae. f 0 22 3 0 0 1 13 NA 16 11 InChI=1S/C25H48N6O10/c1-25(37)11-38-24(18(35)21(25)29-2)41-20-15(31-22(36)16(33)5-6-26)9-14(28)19(17(20)34)40-23-13(27)4-3-12(39-23)10-30-7-8-32/h3,13-21,23-24,29-30,32-35,37H,4-11,26-28H2,1-2H3,(H,31,36)/t13-,14+,15-,16+,17+,18-,19-,20+,21-,23-,24-,25+/m1/s1 CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@@H](C[C@H](N)[C@@H](O[C@H]3OC(CNCCO)=CC[C@H]3N)[C@@H]2O)NC(=O)[C@@H](O)CCN)OC[C@]1(C)O 15 2 IYDYFVUFSPQPPV-PEXOCOHZSA-N ONP 4907 C36H66N6O6Tc 777.866 5124 109581-73-9 81.54 technetium (99mTc) sestamibi 2 A technetium imaging agent used to reveal blood-starved cardiac tissue during a heart attack. f NA 2 5068 C26H30N6O3 474.565 5271 1.6 -4.9 381231-18-1 144.9 1 macimorelin 1 -morelin " -INDIGO-01021810582D 36 39 0 0 0 0 0 0 0 0999 V2000 -0.2159 0.3267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9304 -0.0858 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4985 -0.0858 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2159 1.1517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2130 0.3267 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9275 -0.0858 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6419 0.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3564 -0.0859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6419 1.1516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6449 0.3267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3594 -0.0858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0738 0.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3593 -0.9108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7883 -0.0859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5232 1.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5889 0.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9304 -0.9108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2159 -1.3233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5543 -1.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1728 -2.1472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6241 -2.3607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -1.6688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0366 -3.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8616 -3.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2741 -2.3607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8616 -1.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2130 1.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9275 1.7236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8207 2.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0137 2.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6812 1.3881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2332 2.0011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5236 4.1133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7166 3.9418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4617 3.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0756 3.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 2 17 1 1 0 0 0 17 18 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 19 22 1 0 0 0 0 19 18 2 0 0 0 0 18 20 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 23 1 0 0 0 0 22 26 1 0 0 0 0 5 27 1 6 0 0 0 27 28 1 0 0 0 0 31 32 1 0 0 0 0 29 32 1 0 0 0 0 30 28 1 0 0 0 0 28 31 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 33 36 2 0 0 0 0 35 30 1 0 0 0 0 29 36 1 0 0 0 0 30 29 2 0 0 0 0 M END " Macimorelin stimulates GH release by activating growth hormone secretagogue receptors present in the pituitary and hypothalamus. f 16 7 3 0 0 3 9 NA 9 6 InChI=1S/C26H30N6O3/c1-26(2,27)25(35)31-22(13-18-11-16-7-3-5-9-20(16)30-18)24(34)32-23(29-15-33)12-17-14-28-21-10-6-4-8-19(17)21/h3-11,14-15,22-23,28,30H,12-13,27H2,1-2H3,(H,29,33)(H,31,35)(H,32,34)/t22-,23-/m1/s1 CC(C)(N)C(=O)N[C@H](CC1=CC2=C(N1)C=CC=C2)C(=O)N[C@H](CC1=CNC2=C1C=CC=C2)NC=O 26 1 VPBQKRKRYYPMOF-DHIUTWEWSA-N ONP 4993 C16H17N7O2S 371.42 5202 0.48 -3.02 1187594-09-7 120.56 0 baricitinib 2 -tinib " -INDIGO-08151712072D 26 29 0 0 0 0 0 0 0 0999 V2000 -7.0714 2.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7859 1.5911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7859 0.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0714 0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3570 0.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3570 1.5911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.3990 0.2141 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0634 -0.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2430 -0.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6425 0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5562 -0.4669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7493 -0.6384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3368 0.0761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8888 0.6891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6223 0.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9079 0.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6223 1.6553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2057 1.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0390 1.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6223 2.4803 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9079 2.8928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1934 2.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0348 3.1948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3368 2.0678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1934 0.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4789 0.9011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 3 7 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 19 17 1 0 0 0 0 18 15 1 0 0 0 0 15 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 20 23 2 0 0 0 0 20 24 2 0 0 0 0 16 25 1 0 0 0 0 25 26 3 0 0 0 0 M END " Baricitinib is a selective and reversible inhibitor of Janus kinase (JAK)1 and JAK2. Janus kinases (JAKs) are enzymes that transduce intracellular signals from cell surface receptors for a number of cytokines and growth factors involved in haematopoiesis, inflammation and immune function. Within the intracellular signalling pathway, JAKs phosphorylate and activate signal transducers and activators of transcription (STATs), which activate gene expression within the cell. Baricitinib modulates these signalling pathways by partially inhibiting JAK1 and JAK2 enzymatic activity, thereby reducing the phosphorylation and activation of STATs. FDA issued an Emergency use authorization (EUA) on November 19, 2020 that permits use of baricitinib in combination with remdesivir for treatment of suspected or laboratory-confirmed COVID-19 in hospitalized patients ≥2 years of age requiring supplemental oxygen, invasive mechanical ventilation, or extracorporeal membrane oxygenation (ECMO). f 9 6 0 1 0 0 4 NA 9 1 InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20) CCS(=O)(=O)N1CC(CC#N)(C1)N1C=C(C=N1)C1=NC=NC2=C1C=CN2 23 1 XUZMWHLSFXCVMG-UHFFFAOYSA-N ONP 4994 C19H18FN3O 323.371 5203 3.01 -4.45 283173-50-2 56.92 0 rucaparib 3 -parib " -INDIGO-08151712072D 24 27 0 0 0 0 0 0 0 0999 V2000 -14.7357 2.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4632 1.7178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4901 0.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7649 0.4149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0619 0.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0350 1.6713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8656 -0.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2882 -0.9932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.4675 -0.9092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0215 -0.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2425 1.9005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.2860 0.5663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7796 1.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6470 -0.6685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.1639 2.1534 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -11.9550 1.1907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5660 0.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7415 0.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3059 1.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6949 1.8645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5195 1.8913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4813 1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0923 0.3825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2678 0.3556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 4 7 1 0 0 0 0 12 13 2 0 0 0 0 11 13 1 0 0 0 0 11 6 1 0 0 0 0 5 12 1 0 0 0 0 12 10 1 0 0 0 0 7 14 2 0 0 0 0 2 15 1 0 0 0 0 13 16 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 16 17 1 0 0 0 0 16 21 2 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 M END " Rucaparib is an inhibitor of poly (ADP-ribose) polymerase (PARP) enzymes, including PARP-1, PARP-2, and PARP-3, which play a role in DNA repair. In vitro studies have shown that rucaparib-induced cytotoxicity may involve inhibition of PARP enzymatic activity and increased formation of PARP-DNA complexes resulting in DNA damage, apoptosis, and cell death. Increased rucaparib-induced cytotoxicity was observed in tumor cell lines with deficiencies in BRCA1/2 and other DNA repair genes. Rucaparib has been shown to decrease tumor growth in mouse xenograft models of human cancer with or without deficiencies in BRCA. f 14 4 1 0 1 1 3 NA 4 3 InChI=1S/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24) CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=CC(F)=CC(N1)=C23 22 1 HMABYWSNWIZPAG-UHFFFAOYSA-N ONP 5000 C22H21N3O4 391.427 5209 4.16 -4.49 610798-31-7 74.73 0 icotinib -tinib " -INDIGO-08151712072D 29 32 0 0 0 0 0 0 0 0999 V2000 2.2982 0.7956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5837 0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5837 -0.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2982 -0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0127 -0.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0127 0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8693 0.7955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8693 1.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8693 3.2706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1548 2.8581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1548 2.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5837 2.0330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5837 2.8581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5597 1.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2742 2.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2742 2.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5597 3.2705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7272 0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4416 1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9886 1.6205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7031 2.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7031 2.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9886 3.2705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2865 3.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1115 3.4414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6948 2.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6948 2.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1115 1.4496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2865 1.4496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 12 13 1 0 0 0 0 9 13 2 0 0 0 0 11 8 1 0 0 0 0 8 12 2 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 10 17 1 0 0 0 0 11 14 1 0 0 0 0 6 18 1 0 0 0 0 18 19 3 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 15 20 1 0 0 0 0 16 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 22 24 1 0 0 0 0 29 21 1 0 0 0 0 M END " Icotinib is a new epidermal growth factor receptor (EGFR) tyrosine kinase inhibitor (TKI) that developed and used in China for the treatment of patients with non-small cell lung cancer (NSCLC). f 14 6 0 2 0 0 2 NA 7 1 InChI=1S/C22H21N3O4/c1-2-16-4-3-5-17(12-16)25-22-18-13-20-21(14-19(18)23-15-24-22)29-11-9-27-7-6-26-8-10-28-20/h1,3-5,12-15H,6-11H2,(H,23,24,25) C#CC1=CC=CC(NC2=NC=NC3=C2C=C2OCCOCCOCCOC2=C3)=C1 22 QQLKULDARVNMAL-UHFFFAOYSA-N 5001 C26H26N6O2S 486.59 5210 5.05 -4.79 1353550-13-6 82.62 1 olmutinib -tinib " -INDIGO-08151712072D 35 39 0 0 0 0 0 0 0 0999 V2000 0.0000 0.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.9429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.7072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 0.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 1.5322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 1.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4303 1.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3275 0.8466 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9920 1.6003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1716 1.5141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.9429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 0.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 1.5322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 1.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 2.7697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 1.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 1.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 11 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 17 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 1 23 1 0 0 0 0 2 21 1 0 0 0 0 3 24 1 0 0 0 0 24 25 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 25 26 1 0 0 0 0 25 30 2 0 0 0 0 27 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 2 0 0 0 0 M END " Olmutinib is an oral, third-generation epidermal growth factor receptor tyrosine kinase inhibitor (EGFR TKI) for the treatment of non-small cell lung cancer (NSCLC). Third-generation EGFR TKIs with covalent binding to the receptors demonstrate irreversible enzymatic inhibition of activating EGFR mutations and T790M mutation (a common reason for acquired EGFR TKI resistance), while sparing wild-type EGFR. f 18 5 3 0 0 1 7 NA 8 2 InChI=1S/C26H26N6O2S/c1-3-23(33)27-19-5-4-6-21(17-19)34-25-24-22(11-16-35-24)29-26(30-25)28-18-7-9-20(10-8-18)32-14-12-31(2)13-15-32/h3-11,16-17H,1,12-15H2,2H3,(H,27,33)(H,28,29,30) CN1CCN(CC1)C1=CC=C(NC2=NC3=C(SC=C3)C(OC3=CC=CC(NC(=O)C=C)=C3)=N2)C=C1 29 FDMQDKQUTRLUBU-UHFFFAOYSA-N 4992 C14H10BNO3 251.05 5201 2.63 -4.03 906673-24-3 62.48 0 crisaborole 1 " -INDIGO-08151712072D 19 21 0 0 0 0 0 0 0 0999 V2000 -7.0125 -0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7270 -0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7270 -1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0125 -1.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2980 -1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2980 -0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5836 -1.7089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8691 -1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1546 -0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8691 -0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1546 -1.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4402 -1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4402 -0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6556 -1.5514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1706 -0.8839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6555 -0.2165 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -8.4414 -0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1559 0.3536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4006 0.5681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 9 13 2 0 0 0 0 10 8 2 0 0 0 0 8 11 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 3 0 0 0 0 16 19 1 0 0 0 0 M END " Crisaborole is a phosphodiesterase 4 (PDE-4) inhibitor. PDE-4 inhibition results in increased intracellular cyclic adenosine monophosphate (cAMP) levels. The specific mechanism(s) by which crisaborole exerts its therapeutic action for the treatment of atopic dermatitis is not well defined. f 12 1 0 1 0 0 2 NA 4 1 InChI=1S/C14H10BNO3/c16-8-10-1-3-12(4-2-10)19-13-5-6-14-11(7-13)9-18-15(14)17/h1-7,17H,9H2 OB1OCC2=CC(OC3=CC=C(C=C3)C#N)=CC=C12 17 1 USZAGAREISWJDP-UHFFFAOYSA-N ONP 4978 C27H21F3N8O 530.515 5188 4.94 -5.36 926037-48-1 110.51 1 radotinib -tinib " -INDIGO-08151712072D 39 43 0 0 0 0 0 0 0 0999 V2000 -8.7214 -1.9741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.4359 -2.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4359 -3.2116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7214 -3.6241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0070 -3.2116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0070 -2.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2925 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5780 -2.3866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8635 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8635 -1.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5780 -0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2925 -1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1491 -2.3866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4346 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7201 -2.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0056 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0056 -1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7201 -0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4346 -1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2912 -2.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5767 -1.9741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2912 -3.2116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8622 -2.3867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8622 -3.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1477 -3.6242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5667 -3.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5667 -2.3867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1477 -1.9742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2812 -1.9742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0349 -2.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5869 -1.6967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1744 -0.9822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3675 -1.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4074 -1.7829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1478 -4.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1490 -0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5667 -4.8617 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8622 -4.8617 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1478 -5.2742 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 16 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 27 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 29 30 1 0 0 0 0 29 33 1 0 0 0 0 31 34 1 0 0 0 0 25 35 1 0 0 0 0 19 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 35 39 1 0 0 0 0 M END " A second-generation tyrosine kinase inhibitor of Bcr-Abl fusion protein and the platelet-derived growth factor receptor (PDGFR), with potential antineoplastic activity. Upon administration, radotinib specifically inhibits the Bcr-Abl fusion protein, an abnormal enzyme expressed in Philadelphia chromosome-positive chronic myeloid leukemia (CML) cells. In addition, this agent also inhibits PDGFR thereby blocking PDGFR-mediated signal transduction pathways. The inhibitory effect of radotinib on these specific tyrosine kinases may decrease cellular proliferation and inhibit angiogenesis. This agent has shown potent efficacy in CML cells that are resistant to the first-generation standard tyrosine kinase inhibitors, such as imatinib, nilotinib and dasatinib. f 23 3 1 0 3 1 7 NA 9 2 InChI=1S/C27H21F3N8O/c1-16-3-4-18(9-23(16)37-26-33-6-5-22(36-26)24-13-31-7-8-32-24)25(39)35-20-10-19(27(28,29)30)11-21(12-20)38-14-17(2)34-15-38/h3-15H,1-2H3,(H,35,39)(H,33,36,37) CC1=CN(C=N1)C1=CC(NC(=O)C2=CC=C(C)C(NC3=NC=CC(=N3)C3=CN=CC=N3)=C2)=CC(=C1)C(F)(F)F 31 DUPWHXBITIZIKZ-UHFFFAOYSA-N 4979 5189 1357448-54-4 albutrepenonacog alfa -nonacog derived from recombinant factor IX and recombinant human albumin; used to treat hemophilia B f NA 4977 C4H8FeN2O4 203.963 5187 20150-34-9 85.82 ferrous bisglycinate 6 an iron fortificant in bread for iron-deficient school children f NA 6 4980 H2Mg3O12Si4 379.259 5190 14807-96-6 63.19 talc 10 Finely powdered native hydrous magnesium silicate. It is used as a dusting powder, either alone or with starch or boric acid, for medicinal and toilet preparations. It is also an excipient and filler for pills, tablets, and for dusting tablet molds. (From Merck Index, 11th ed) f NA 10 4962 C29H24Cl2N2O7S 615.48 5174 2.28 -5.03 1025967-78-5 133.99 1 lifitegrast 1 -tegrast " -INDIGO-08151712072D 42 46 0 0 0 0 0 0 0 0999 V2000 -8.4268 -0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1413 -0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1413 -1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4268 -1.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7123 -1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7123 -0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9258 -1.7576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4108 -1.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9259 -0.4228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9978 -1.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2834 -1.5027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9978 -2.7402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5689 -1.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8544 -1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8544 -0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5689 -0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2834 -0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1399 -1.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4255 -1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4254 -0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1399 -0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1399 0.5598 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7110 -1.9152 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7110 -0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7110 0.5598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9965 -0.6777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2820 -0.2652 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5676 -0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2820 0.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5675 0.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1469 0.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8614 0.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8614 1.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1470 2.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5675 1.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1470 3.0348 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5675 3.4473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8614 3.4473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1470 3.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1469 -0.2652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5676 -1.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5676 0.1473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 2 9 1 0 0 0 0 3 7 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 14 18 2 0 0 0 0 15 21 2 0 0 0 0 15 14 1 0 0 0 0 21 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 1 0 0 0 29 30 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 30 31 1 0 0 0 0 30 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 2 0 0 0 0 36 39 1 0 0 0 0 28 40 1 0 0 0 0 28 41 2 0 0 0 0 27 42 1 6 0 0 0 M END " a lymphocyte function-associated antigen-1 ( LFA-1) antagonist, blocks the interaction of LFA-1 with its cognate ligand intercellular adhesion molecule-1 (ICAM-1), LFA-1/ICAM-1 interaction can contribute to the formation of an immunological synapse resulting in T-cell activation and migration to target tissues f 20 6 3 0 2 3 7 NA 9 2 InChI=1S/C29H24Cl2N2O7S/c1-41(38,39)20-4-2-3-16(11-20)12-23(29(36)37)32-27(34)25-22(30)13-19-15-33(9-7-21(19)26(25)31)28(35)18-6-5-17-8-10-40-24(17)14-18/h2-6,8,10-11,13-14,23H,7,9,12,15H2,1H3,(H,32,34)(H,36,37)/t23-/m0/s1 CS(=O)(=O)C1=CC=CC(C[C@H](NC(=O)C2=C(Cl)C=C3CN(CCC3=C2Cl)C(=O)C2=CC=C3C=COC3=C2)C(O)=O)=C1 33 1 JFOZKMSJYSPYLN-QHCPKHFHSA-N ONP 4963 C1366H2122N394O416S20 31361.54 5175 129805-33-0 eptotermin alfa -otermin an osteoinductive initiates bone formation through the induction of cellular differentiation in mesenchymal cells, which are recruited to the implant site from bone marrow periosteum and muscle, used for treatment of non-union of bone fractures f NA 5044 C28H30N2O6 490.556 5248 6.23 -4.37 848259-27-8 94.26 1 pemafibrate -fibrate " -INDIGO-08151712072D 36 39 0 0 0 0 0 0 0 0999 V2000 -0.7366 1.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4511 1.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4511 0.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7366 0.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0221 0.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0221 1.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6923 0.1179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1655 0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8800 0.5304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4068 0.5304 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1213 0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4068 1.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1213 1.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8357 0.5304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1213 -0.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5945 0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3482 0.4534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9002 -0.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4877 -0.8741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6807 -0.7026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9002 -1.5886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7252 -1.5886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1377 -0.8742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7252 -0.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8800 1.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5945 1.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3089 1.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0234 1.7679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7379 1.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4524 1.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1669 1.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1669 0.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4524 0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7379 0.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8813 0.1178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5958 0.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 6 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 2 0 0 0 0 9 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 16 17 1 0 0 0 0 16 20 2 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 18 24 1 0 0 0 0 19 21 1 0 0 0 0 9 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 29 30 1 0 0 0 0 29 34 2 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 M END " Pemafibrate is a selective PPAR-alpha modulator (SPPARM-alpha) that has antihyperlipidaemic activity. f 19 8 1 0 0 1 13 NA 8 1 InChI=1S/C28H30N2O6/c1-3-25(27(31)32)35-23-9-6-8-20(18-23)19-30(28-29-24-10-4-5-11-26(24)36-28)16-7-17-34-22-14-12-21(33-2)13-15-22/h4-6,8-15,18,25H,3,7,16-17,19H2,1-2H3,(H,31,32)/t25-/m1/s1 CC[C@@H](OC1=CC=CC(CN(CCCOC2=CC=C(OC)C=C2)C2=NC3=C(O2)C=CC=C3)=C1)C(O)=O 23 ZHKNLJLMDFQVHJ-RUZDIDTESA-N 4764 (C47H62ClN4O14S)3-4 4990 1018448-65-1 trastuzumab emtansine 2 -zumab Immunotoxin that consists of humanized monoclonal anti-HER2 antibody TRASTUZUMAB covalently linked to anti-microtubule agent MAYTANSINOID DM1 for treatment of metastatic breast cancer in patients who previously received trastuzumab and a TAXANES, separately or in combination. f NA 1 4897 5114 9000-55-9 podophyllin 2 A genus of poisonous American herbs, family BERBERIDACEAE. The roots yield PODOPHYLLOTOXIN and other pharmacologically important agents. The plant was formerly used as a cholagogue and cathartic. It is different from the European mandrake, MANDRAGORA. f NA 2 5045 C19H20FN5O4 401.398 5249 -1.12399995326996 -3.31 219680-11-2 107.36 0 zabofloxacin -floxacin " -INDIGO-08151712072D 29 33 0 0 0 0 0 0 0 0999 V2000 -4.9205 0.3831 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6350 -0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6350 -0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9205 -1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2061 -0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2061 -0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4916 0.3831 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4916 -1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7771 -0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7771 -0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3495 0.3830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4916 1.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0627 -1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3482 -0.8545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0627 -2.0920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4916 -2.0920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3495 -1.2670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.4357 1.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2427 1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6552 0.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1032 0.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0791 1.9225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9041 1.9225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0291 2.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8260 2.3854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0396 1.5886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4756 0.5743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.3006 0.5154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6612 -0.2267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 7 10 1 0 0 0 0 7 6 1 0 0 0 0 5 8 1 0 0 0 0 2 11 1 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 8 16 2 0 0 0 0 3 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 11 18 1 0 0 0 0 11 21 1 0 0 0 0 22 23 1 0 0 0 0 12 22 1 0 0 0 0 23 12 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 19 1 0 0 0 0 19 24 1 0 0 0 0 20 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 M END " Zabofloxacin is a fluoroquinolone antibiotic with enhanced in-vitro activity against Streptococcus pneumoniae, including strains resistant to other antibiotics. The spectrum of activity of Zabofloxacin includes those bacterial strains that are responsible for most community-acquired respiratory infections. f 5 9 5 0 1 3 4 NA 9 2 InChI=1S/C19H20FN5O4/c1-29-23-14-6-24(9-19(14)7-21-8-19)17-13(20)4-11-15(26)12(18(27)28)5-25(10-2-3-10)16(11)22-17/h4-5,10,21H,2-3,6-9H2,1H3,(H,27,28)/b23-14- CON=C1CN(CC11CNC1)C1=NC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O 25 ZNPOCLHDJCAZAH-UCQKPKSFSA-N 5046 C21H23NO3S 369.48 5250 2.71 -4.84 395683-14-4 54.45 0 imrecoxib -coxib " -INDIGO-08151712072D 26 28 0 0 0 0 0 0 0 0999 V2000 -2.5045 1.0259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1719 0.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9170 -0.2436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0920 -0.2436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8370 0.5410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9565 0.7959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4019 -0.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2224 -0.8248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7073 -1.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3718 -2.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5513 -2.3322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0663 -1.6647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1281 1.6028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9127 1.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5258 1.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3543 0.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5696 0.2438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6070 -0.9111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0524 0.7959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8809 1.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0963 1.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3104 1.5607 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.8567 -2.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1073 1.7742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5240 0.7638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0761 2.3517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 6 13 1 0 0 0 0 6 17 2 0 0 0 0 4 18 2 0 0 0 0 5 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 15 22 1 0 0 0 0 10 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 22 26 2 0 0 0 0 M END " Imrecoxib is a selective cyclooxygenase-2 (COX-2) inhibitor indicated for treatment of osteoarthritis. f 12 6 3 0 0 1 5 NA 4 0 InChI=1S/C21H23NO3S/c1-4-13-22-14-19(16-9-11-18(12-10-16)26(3,24)25)20(21(22)23)17-7-5-15(2)6-8-17/h5-12H,4,13-14H2,1-3H3 CCCN1CC(=C(C1=O)C1=CC=C(C)C=C1)C1=CC=C(C=C1)S(C)(=O)=O 20 AXMZZGKKZDJGAZ-UHFFFAOYSA-N 5047 C19H17F6N7O 473.383 5251 3.76 -4.11 1446502-11-9 108.74 0 enasidenib 2 " -INDIGO-08151712072D 33 35 0 0 0 0 0 0 0 0999 V2000 4.9783 1.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6928 1.5089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6928 0.6839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9783 0.2714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2639 0.6839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2639 1.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5494 0.2714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5494 -0.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2639 -1.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2639 -0.9661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8349 -0.9661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8349 -1.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5494 -2.2036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1205 -2.2036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1205 -3.0286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4060 -3.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6915 -3.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6915 -2.2036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4060 -1.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9783 2.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9783 -2.2036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9783 -3.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2639 -3.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8514 -2.7266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6764 -4.1555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5494 -3.8536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4060 -4.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4060 -5.0911 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2310 -4.2661 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5810 -4.2661 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9783 3.5714 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8033 2.7464 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1533 2.7464 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 9 13 2 0 0 0 0 10 8 2 0 0 0 0 8 11 1 0 0 0 0 12 14 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 15 1 0 0 0 0 14 19 2 0 0 0 0 1 20 1 0 0 0 0 9 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 16 27 1 0 0 0 0 28 27 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 31 20 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 M END " Enasidenib is a small molecule inhibitor of the isocitrate dehydrogenase 2 (IDH2) enzyme. Enasidenib targets the mutant IDH2 variants R140Q, R172S, and R172K at approximately 40-fold lower concentrations than the wild-type enzyme in vitro. Inhibition of the mutant IDH2 enzyme by enasidenib led to decreased 2-hydroxyglutarate (2-HG) levels and induced myeloid differentiation in vitro and in vivo in mouse xenograft models of IDH2 mutated AML. In blood samples from patients with AML with mutated IDH2, enasidenib decreased 2-HG levels, reduced blast counts and increased percentages of mature myeloid cells. f 13 6 0 0 6 0 8 NA 8 3 InChI=1S/C19H17F6N7O/c1-17(2,33)9-27-15-30-14(11-4-3-5-12(29-11)18(20,21)22)31-16(32-15)28-10-6-7-26-13(8-10)19(23,24)25/h3-8,33H,9H2,1-2H3,(H2,26,27,28,30,31,32) CC(C)(O)CNC1=NC(=NC(NC2=CC(=NC=C2)C(F)(F)F)=N1)C1=CC=CC(=N1)C(F)(F)F 18 1 DYLUUSLLRIQKOE-UHFFFAOYSA-N ONP 4984 C21H31O8P 442.445 5193 0.42 -2.78 3863-59-0 141.36 0 hydrocortisone phosphate -cort- " -INDIGO-08151712072D 34 37 0 0 0 0 0 0 0 0999 V2000 1.8563 -2.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1412 -3.2312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1412 -4.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8563 -4.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5713 -4.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5713 -3.2312 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2862 -4.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0013 -4.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0013 -3.2312 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2862 -2.8188 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7162 -2.8188 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7162 -1.9938 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0013 -1.5813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2862 -1.9938 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4286 -4.4688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5713 -1.5813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7162 -3.6437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2862 -3.6437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7162 -1.1687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0013 -2.4062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5713 -2.4062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2862 -1.1687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -3.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9859 -2.4062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -1.7370 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3250 -1.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.9120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7849 -0.4995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2151 -0.4995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9300 -0.9120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6443 -0.4993 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 8.3589 -0.9116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6441 0.3257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3588 -0.0868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 3 15 2 0 0 0 0 14 16 1 1 0 0 0 11 17 1 6 0 0 0 10 18 1 6 0 0 0 12 19 1 1 0 0 0 9 20 1 1 0 0 0 6 21 1 1 0 0 0 14 22 1 6 0 0 0 11 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 12 25 1 0 0 0 0 25 26 1 6 0 0 0 25 27 1 1 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 2 0 0 0 0 M END " f 0 17 4 0 0 2 4 NA 8 4 InChI=1S/C21H31O8P/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25H,3-8,10-11H2,1-2H3,(H2,26,27,28)/t14-,15-,16-,18+,19-,20-,21-/m0/s1 C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)COP(O)(O)=O 24 BGSOJVFOEQLVMH-VWUMJDOOSA-N OFM 4985 C7H17NO5 195.215 5194 -1.56 0.09 6284-40-8 113.18 1 meglumine " -INDIGO-08151712072D 13 12 0 0 0 0 0 0 0 0999 V2000 -7.5429 -0.1179 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.5429 -0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2573 -1.3554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8284 0.2946 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.2573 0.2946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8284 1.1196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1139 -0.1179 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3994 0.2946 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1139 -0.9429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6850 -0.1179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3994 1.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6850 1.5321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9705 1.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 1 0 0 0 4 6 1 1 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 1 0 0 0 8 10 1 6 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 M END " 1-Deoxy-1-(methylamino)-D-glucitol. A derivative of sorbitol in which the hydroxyl group in position 1 is replaced by a methylamino group. Often used in conjunction with iodinated organic compounds as contrast medium. f 0 7 0 0 0 0 6 NA 6 6 InChI=1S/C7H17NO5/c1-8-2-4(10)6(12)7(13)5(11)3-9/h4-13H,2-3H2,1H3/t4-,5+,6+,7+/m0/s1 CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO 0 MBBZMMPHUWSWHV-BDVNFPICSA-N OFM 4588 C15H23NO3 265.353 4824 1.69 -2.73 100696-30-8 58.56 0 etilefrine pivalate -frine " -INDIGO-08151712082D 19 19 0 0 0 0 0 0 0 0999 V2000 -0.2652 0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9796 -0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9796 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2652 -1.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4493 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4493 -0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6941 0.0295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1638 0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4086 -0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1231 0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4086 -1.2080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8375 -0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1231 0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8375 0.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8782 -0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5927 0.0295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3072 -0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0216 0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1638 0.8545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 2 7 1 0 0 0 0 8 6 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 8 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 8 19 1 0 0 0 0 M END " t 6 8 1 0 0 1 7 NA 4 2 InChI=1S/C15H23NO3/c1-5-16-10-13(17)11-7-6-8-12(9-11)19-14(18)15(2,3)4/h6-9,13,16-17H,5,10H2,1-4H3 CCNCC(O)C1=CC(OC(=O)C(C)(C)C)=CC=C1 8 DRMHNJGOEAYOIZ-UHFFFAOYSA-N 4955 C19H28N4O6S2 472.58 5168 1.98 -3.61 33075-00-2 137.4 0 cefathiamidine cef- " -INDIGO-08151712072D 32 33 0 0 0 0 0 0 0 0999 V2000 -1.2670 1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9814 0.8545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9814 0.0295 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2670 -0.3831 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5525 0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5525 0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8064 0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8064 0.0295 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2670 2.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5525 2.5045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9814 2.5045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1620 1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8764 0.8545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5909 1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3054 0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5909 2.0920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3898 1.4378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5209 -0.3830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2354 0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9498 -0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2354 0.8545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6643 0.0295 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.3788 -0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0933 0.0295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3788 -1.2080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6643 -1.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6643 -2.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9498 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8077 -0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5222 0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8077 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9814 -0.7955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 2 7 1 0 0 0 0 8 3 1 0 0 0 0 1 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 7 17 2 0 0 0 0 8 18 1 6 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 24 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 3 32 1 1 0 0 0 M END " first generation of cephalosporin antibacterial used for the treatment of respiratory, liver, five senses, urinary tract infections, endocarditis and sepsis f 0 12 7 0 0 5 10 NA 10 3 InChI=1S/C19H28N4O6S2/c1-9(2)20-19(21-10(3)4)31-8-13(25)22-14-16(26)23-15(18(27)28)12(6-29-11(5)24)7-30-17(14)23/h9-10,14,17H,6-8H2,1-5H3,(H,20,21)(H,22,25)(H,27,28)/t14-,17-/m1/s1 CC(C)N\C(SCC(=O)N[C@H]1[C@H]2SCC(COC(C)=O)=C(N2C1=O)C(O)=O)=N/C(C)C 17 JYXACOFERDBGGQ-RHSMWYFYSA-N 4956 C30H50O5 490.725 5169 6.09 -4.67 104121-92-8 90.15 1 eldecalcitol " -INDIGO-08151712072D 38 40 0 0 0 0 0 0 0 0999 V2000 -8.6036 2.0331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3180 1.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3180 0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6036 0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8891 0.7955 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.8891 1.6205 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1045 0.5406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6196 1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1045 1.8754 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8891 2.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8891 -0.0295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8495 2.6600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.4015 3.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0425 2.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4905 2.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6835 2.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1315 1.7768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3245 1.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3865 0.9922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5482 1.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6036 -0.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3180 -0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3180 -1.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0325 -2.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0325 -2.9170 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.3180 -3.3295 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.6036 -2.9170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.6036 -2.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8891 -1.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8891 -3.3295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7470 -3.3295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7347 -3.9129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9014 -3.9129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7264 -3.9129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1389 -4.6274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9639 -4.6274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3764 -3.9129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3076 2.0890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 1 0 0 0 5 11 1 6 0 0 0 9 12 1 0 0 0 0 12 13 1 6 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 4 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 23 24 1 0 0 0 0 23 28 1 0 0 0 0 28 29 2 0 0 0 0 27 30 1 1 0 0 0 25 31 1 6 0 0 0 26 32 1 1 0 0 0 26 33 1 6 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 9 38 1 6 0 0 0 M END " an analog of vitamin D for the treatment of osteoporosis f 0 24 6 0 0 0 10 NA 5 4 InChI=1S/C30H50O5/c1-20(9-6-15-29(3,4)34)24-13-14-25-22(10-7-16-30(24,25)5)11-12-23-19-26(32)28(27(33)21(23)2)35-18-8-17-31/h11-12,20,24-28,31-34H,2,6-10,13-19H2,1,3-5H3/b22-11+,23-12-/t20-,24-,25+,26-,27-,28-,30-/m1/s1 C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)[C@@H](OCCCO)[C@H](O)C1=C 16 FZEXGDDBXLBRTD-AYIMTCTASA-N 4957 5170 604802-70-2 epoetin zeta -poetin a copy of human erythropoietin and works in exactly the same way as the natural hormone to stimulate red blood cell production f NA 4925 C25H34FN3O2 427.564 5142 4.11 -4.76 706779-91-1 44.81 0 pimavanserin 3 -anserin " -INDIGO-08151712072D 31 33 0 0 0 0 0 0 0 0999 V2000 -10.6071 1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3216 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3216 0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6071 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8927 0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8927 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1782 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4637 0.3241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7493 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4637 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4637 2.7991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.1782 2.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1782 1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7493 1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7493 2.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0361 1.5616 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.4637 3.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0348 0.3241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7493 -0.9134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3203 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6059 0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8914 1.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6059 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8914 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1769 0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1769 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4624 1.5616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7480 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0335 1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3190 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0335 2.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 13 10 1 0 0 0 0 10 14 1 0 0 0 0 2 16 1 0 0 0 0 11 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 22 26 2 0 0 0 0 23 21 2 0 0 0 0 21 24 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 M END " an atypical antipsychotic, mechanism of action of pimavanserin in the treatment of hallucinations and delusions associated with Parkinson's disease psychosis is unknown. however, the effect of pimavanserin could be mediated through a combination of inverse agonist and antagonist activity at serotonin 5-HT2A receptors and to a lesser extent at serotonin 5-HT2C receptors f 12 12 1 0 1 1 8 NA 5 1 InChI=1S/C25H34FN3O2/c1-19(2)18-31-24-10-6-20(7-11-24)16-27-25(30)29(23-12-14-28(3)15-13-23)17-21-4-8-22(26)9-5-21/h4-11,19,23H,12-18H2,1-3H3,(H,27,30) CC(C)COC1=CC=C(CNC(=O)N(CC2=CC=C(F)C=C2)C2CCN(C)CC2)C=C1 19 1 RKEWSXXUOLRFBX-UHFFFAOYSA-N ONP 4926 C15H10Cl2N4O6 413.17 5143 2.31 -3.97 923287-50-7 149.46 0 opicapone 2 -capone " -INDIGO-08151712072D 27 29 0 0 0 0 0 0 0 0999 V2000 -7.9848 -0.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6993 -0.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6993 -1.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9848 -1.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2704 -1.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2704 -0.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4138 -1.7679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9848 -2.5929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4138 -0.1179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.1282 -0.5304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4138 0.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5559 -0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8022 -0.4534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2502 0.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6627 0.8741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4696 0.7026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4297 0.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0942 -0.6803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2737 -0.7665 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7887 -0.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1243 0.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9448 0.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2803 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5791 -1.3477 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6394 1.3220 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9682 -0.1853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9381 -1.5202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 6 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 14 17 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 17 18 1 0 0 0 0 17 22 2 0 0 0 0 22 23 1 0 0 0 0 18 24 1 0 0 0 0 21 25 1 0 0 0 0 20 26 1 0 0 0 0 19 27 1 0 0 0 0 M CHG 4 9 1 11 -1 19 1 27 -1 M END " a peripheral, selective and reversible catechol-O-methyltransferase (COMT) inhibitor endowed with a high binding affinity (sub-picomolar) that translates into a slow complex dissociation rate constant and a long duration of action (>24 hours) in vivo f 13 2 0 0 2 0 3 NA 10 2 InChI=1S/C15H10Cl2N4O6/c1-5-10(13(17)20(24)6(2)11(5)16)14-18-15(27-19-14)7-3-8(21(25)26)12(23)9(22)4-7/h3-4,22-23H,1-2H3 CC1=C(C2=NOC(=N2)C2=CC(O)=C(O)C(=C2)[N+]([O-])=O)C(Cl)=[N+]([O-])C(C)=C1Cl 18 1 ASOADIZOVZTJSR-UHFFFAOYSA-N ONP 4915 CNa2O3 105.988 5132 497-19-8 63.19 sodium carbonate used topically for dermatitides, mouthwash, vaginal douche; veterinary use as emergency emetic; RN given refers to carbonic acid, di-Na salt; structure f NA 5048 C30H29ClN6O3 557.05 5252 5 -4.92 698387-09-6 112.4 1 neratinib 1 -tinib " -INDIGO-08151712072D 40 43 0 0 0 0 0 0 0 0999 V2000 3.6241 0.6188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9096 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9096 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6241 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3386 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3386 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1952 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4807 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4807 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1952 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7662 0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0518 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6627 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7662 -1.0313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7662 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0518 -2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4807 -2.2688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6627 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3772 -2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0917 -1.8563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8061 -2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0917 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0530 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6241 -1.8563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3386 -2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3386 -3.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0531 -3.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7676 -3.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7675 -2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0531 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4820 -3.5063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7675 -1.4438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1965 -3.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9110 -3.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9110 -4.3313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6255 -4.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3399 -4.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3399 -3.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6254 -3.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4820 -1.8563 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 7 2 1 0 0 0 0 10 3 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 5 23 1 0 0 0 0 4 24 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 26 2 0 0 0 0 25 30 1 0 0 0 0 28 31 1 0 0 0 0 23 32 3 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 34 35 1 0 0 0 0 34 39 2 0 0 0 0 29 40 1 0 0 0 0 M END " Neratinib is a kinase inhibitor that irreversibly binds to Epidermal Growth Factor Receptor (EGFR), Human Epidermal Growth Factor Receptor 2 (HER2), and HER4. In vitro, neratinib reduces EGFR and HER2 autophosphorylation, downstream MAPK and AKT signaling pathways, and showed antitumor activity in EGFR and/or HER2 expressing carcinoma cell lines. Neratinib human metabolites M3, M6, M7 and M11 inhibited the activity of EGFR, HER2 and HER4 in vitro. In vivo, oral administration of neratinib inhibited tumor growth in mouse xenograft models with tumor cell lines expressing HER2 and EGFR. f 20 6 3 1 1 1 11 NA 9 2 InChI=1S/C30H29ClN6O3/c1-4-39-28-16-25-23(15-26(28)36-29(38)9-7-13-37(2)3)30(20(17-32)18-34-25)35-21-10-11-27(24(31)14-21)40-19-22-8-5-6-12-33-22/h5-12,14-16,18H,4,13,19H2,1-3H3,(H,34,35)(H,36,38)/b9-7+ CCOC1=CC2=NC=C(C#N)C(NC3=CC=C(OCC4=CC=CC=N4)C(Cl)=C3)=C2C=C1NC(=O)\C=C\CN(C)C 27 1 JWNPDZNEKVCWMY-VQHVLOKHSA-N ONP 3969 I2(C6H9NO)n 4249 25655-41-8 povidone-iodine 488 An iodinated polyvinyl polymer used as topical antiseptic in surgery and for skin and mucous membrane infections, also as aerosol. The iodine may be radiolabeled for research purposes. f NA 435 4916 C45H50ClN7O7S 868.45 5133 10.21 -5.97 1257044-40-8 172.03 3 venetoclax 4 " -INDIGO-08151712072D 61 68 0 0 0 0 0 0 0 0999 V2000 5.5688 -2.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8543 -2.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8543 -3.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5688 -4.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2832 -3.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2832 -2.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1398 -4.2134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4253 -3.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7108 -4.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7108 -5.0384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4253 -5.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1398 -5.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9977 -2.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9977 -1.7384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7122 -2.9759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4266 -2.5634 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.1411 -2.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8556 -2.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1411 -3.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8556 -4.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5700 -3.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5700 -2.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2845 -2.5634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2845 -1.7384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9990 -2.9759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2845 -4.2134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2845 -5.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5700 -5.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8556 -5.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1411 -5.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1411 -6.2759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8556 -6.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5700 -6.2759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0141 -1.8489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8391 -1.8489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9964 -5.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2819 -5.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5674 -3.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1470 -4.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1470 -5.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5674 -5.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2819 -4.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5674 -6.2759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1470 -6.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1470 -7.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5674 -7.9259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2819 -7.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2819 -6.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5674 -8.7509 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5595 -3.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9439 -4.4269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9977 -4.2134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9977 -5.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2832 -5.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2832 -6.2759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9977 -6.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7122 -6.2759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7122 -5.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6701 -6.8279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0057 -7.5816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8261 -7.4954 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 3 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 6 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 18 22 1 0 0 0 0 18 17 2 0 0 0 0 17 19 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 21 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 28 1 0 0 0 0 29 28 1 0 0 0 0 16 34 2 0 0 0 0 16 35 2 0 0 0 0 10 36 1 0 0 0 0 36 37 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 38 42 1 0 0 0 0 41 37 2 0 0 0 0 37 42 1 0 0 0 0 41 43 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 43 44 2 0 0 0 0 43 48 1 0 0 0 0 46 49 1 0 0 0 0 39 50 1 0 0 0 0 39 51 1 0 0 0 0 5 52 1 0 0 0 0 52 53 1 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 53 54 2 0 0 0 0 53 58 1 0 0 0 0 59 60 2 0 0 0 0 60 61 1 0 0 0 0 55 59 1 0 0 0 0 56 61 1 0 0 0 0 M CHG 2 23 1 25 -1 M END " Venetoclax is a selective and orally bioavailable small-molecule inhibitor of BCL-2, an anti-apoptotic protein. Overexpression of BCL-2 has been demonstrated in CLL cells where it mediates tumor cell survival and has been associated with resistance to chemotherapeutics. Venetoclax helps restore the process of apoptosis by binding directly to the BCL-2 protein, displacing pro-apoptotic proteins like BIM, triggering mitochondrial outer membrane permeabilization and the activation of caspases. In nonclinical studies, venetoclax has demonstrated cytotoxic activity in tumor cells that overexpress BCL-2. f 25 17 3 0 1 1 12 NA 14 3 InChI=1S/C45H50ClN7O7S/c1-45(2)15-11-33(39(26-45)31-3-5-34(46)6-4-31)29-51-17-19-52(20-18-51)35-7-9-38(42(24-35)60-36-23-32-12-16-47-43(32)49-28-36)44(54)50-61(57,58)37-8-10-40(41(25-37)53(55)56)48-27-30-13-21-59-22-14-30/h3-10,12,16,23-25,28,30,48H,11,13-15,17-22,26-27,29H2,1-2H3,(H,47,49)(H,50,54) CC1(C)CCC(CN2CCN(CC2)C2=CC(OC3=CC4=C(NC=C4)N=C3)=C(C=C2)C(=O)NS(=O)(=O)C2=CC(=C(NCC3CCOCC3)C=C2)[N+]([O-])=O)=C(C1)C1=CC=C(Cl)C=C1 47 1 LQBVNQSMGBZMKD-UHFFFAOYSA-N ONP 4877 C14H18N3NaO10Tc 510.205 5096 12775-34-7 145.33 technetium Tc-99M pentetate used to perform kidney imaging, brain imaging, to assess renal perfusion, and to estimate glomerular filtration rate f NA 4876 ClTl 236.42 5095 -1.32 -0.29 55172-29-7 thallous chloride Tl-201 3 " -INDIGO-08151712072D 2 1 0 0 0 0 0 0 0 0999 V2000 0.8250 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Tl 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 0 0 0 M ISO 1 2 201 M END " non-pyrogenic diagnostic radiopharmaceutical for intravenous administration f 0 0 0 0 1 0 0 NA 0 0 InChI=1S/ClH.Tl/h1H;/q;+1/p-1/i;1-3 Cl[201Tl] 0 3 GBECUEIQVRDUKB-RYDPDVNUSA-M OFP 4875 5094 1351337-07-9 obiltoxaximab 1 -ximab A monoclonal antibody that neutralizes toxins produced by BACILLUS ANTHRACIS. It is used to treat inhalational ANTHRAX. f NA 1 5070 C34H39N5O7PdS 768.19 5273 759457-82-4 157.56 padeliporfin -porfin Padeliporfin is retained within the vascular system. When activated with 753 nm wavelength laser light, padeliporfin triggers a cascade of pathophysiological events resulting in focal necrosis within a few days. Activation within the illuminated tumour vasculature, generates oxygen radicals causing local hypoxia that induces the release of nitric oxide radicals. This results in transient arterial vasodilatation that triggers the release of the vasoconstrictor, endothelin-1. Rapid consumption of the NO radicals, by oxygen radicals, leads to the formation of reactive nitrogen species (RNS) (e.g. peroxynitrite), in parallel to arterial constriction. In addition, impaired deformability is thought to enhance erythrocyte aggregability and formation of blood clots at the interface of the arterial supply (feeding arteries) and tumour microcirculation, results in occlusion of the tumour vasculature. This is enhanced by RNS-induced endothelial cell apoptosis and initiation of self-propagated tumour cells necrosis through peroxidation of their membrane. f NA 5085 C21H30O2 314.469 5288 6.94 -4.4 13956-29-1 40.46 cannabidiol 9 " -INDIGO-03252019372D 23 24 0 0 0 0 0 0 0 0999 V2000 1.9246 2.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2101 2.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2101 1.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9246 0.8615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6391 1.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6391 2.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0162 0.6472 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3535 2.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0680 2.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7825 2.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4970 2.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2114 2.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7307 1.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4452 0.6472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4452 -0.1778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7307 -0.5903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0162 -0.1778 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1596 1.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6982 -0.5903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4127 -0.1778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6982 -1.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4957 2.5115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9246 0.0365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 3 1 1 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 7 1 0 0 0 0 13 7 1 0 0 0 0 14 18 1 0 0 0 0 17 19 1 6 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 2 22 1 0 0 0 0 4 23 1 0 0 0 0 M END " The precise mechanisms by which cannabidiol exerts its anticonvulsant effect in humans are unknown. Cannabidiol does not appear to exert its anticonvulsant effects through interaction with cannabinoid receptors. f 6 11 4 0 0 0 6 NA 2 2 InChI=1S/C21H30O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h11-13,17-18,22-23H,2,5-10H2,1,3-4H3/t17-,18+/m0/s1 CCCCCC1=CC(O)=C([C@@H]2C=C(C)CC[C@H]2C(C)=C)C(O)=C1 12 9 QHMBSVQNZZTUGM-ZWKOTPCHSA-N ONP 5086 C22H27ClFN7O4S 540.01 5289 2.88 -4.68 1269440-17-6 140.13 2 encorafenib 1 -rafenib " -INDIGO-03252019372D 36 38 0 0 0 0 0 0 0 0999 V2000 -4.0105 -1.9018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7951 -2.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4082 -1.6047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2367 -0.7977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4521 -0.5428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8390 -1.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2806 0.2642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3974 -2.4538 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.1929 -1.8597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3644 -2.6666 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.8326 0.8773 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4201 1.5917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6131 1.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5269 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5359 -3.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7556 2.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2707 3.0128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5761 2.4316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8124 0.1872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0979 0.5997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3835 0.1872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3835 -0.6378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0979 -1.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8124 -0.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6690 0.5997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0455 0.1872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7599 0.5997 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4744 0.1872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7599 1.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1889 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9034 0.1872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1889 1.4247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6178 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8498 -0.2457 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.5574 -2.8382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1714 -2.4951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 1 8 1 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 7 11 2 0 0 0 0 7 14 1 0 0 0 0 10 15 1 0 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 14 19 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 19 20 1 0 0 0 0 19 24 2 0 0 0 0 21 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 6 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 31 33 1 0 0 0 0 4 34 1 0 0 0 0 10 35 2 0 0 0 0 10 36 2 0 0 0 0 M END " Encorafenib is a kinase inhibitor that targets BRAF V600E, as well as wild-type BRAF and CRAF. Mutations in the BRAF gene, such as BRAF V600E, can result in constitutively activated BRAF kinases that may stimulate tumor cell growth. Encorafenib was also able to bind to other kinases in vitro including JNK1, JNK2, JNK3, LIMK1, LIMK2, MEK4, and STK36 and substantially reduce ligand binding to these kinases at clinically achievable concentrations. Encorafenib inhibited in vitro growth of tumor cell lines expressing BRAF V600 E, D, and K mutations. In mice implanted with tumor cells expressing BRAF V600E, encorafenib induced tumor regressions associated with RAF/MEK/ERK pathway suppression. f 13 8 1 0 2 1 9 NA 11 3 InChI=1S/C22H27ClFN7O4S/c1-12(2)31-11-16(17-6-7-25-21(28-17)26-10-13(3)27-22(32)35-4)20(29-31)15-8-14(23)9-18(19(15)24)30-36(5,33)34/h6-9,11-13,30H,10H2,1-5H3,(H,27,32)(H,25,26,28)/t13-/m0/s1 COC(=O)N[C@@H](C)CNC1=NC(=CC=N1)C1=CN(N=C1C1=C(F)C(NS(C)(=O)=O)=CC(Cl)=C1)C(C)C 23 1 CMJCXYNUCSMDBY-ZDUSSCGKSA-N ONP 5188 C19H15F3N2O3 376.335 5291 2.94 -4.25 869572-92-9 66.48 0 tecovirimat 1 -vir- " -INDIGO-03252019372D 33 37 0 0 0 0 0 0 0 0999 V2000 -6.2723 0.4456 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9868 0.0330 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9868 -0.7920 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2723 -1.2045 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5579 -0.7920 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5579 0.0330 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7733 -1.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2883 -0.3795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7732 0.2879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4633 -0.3795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3239 0.9798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2884 -1.7144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0509 -1.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2259 -1.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4634 -1.8084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9761 -0.4012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8009 -0.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8259 -1.8156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0010 -1.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5761 -1.1228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2488 -1.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6737 -0.4300 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6487 -1.8587 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0736 -1.1516 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.7013 -0.3795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9326 -0.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9482 -0.6686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5147 0.8569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5579 -1.6170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2723 1.2706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2723 -2.0295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3223 0.7867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4361 -1.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 7 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 16 17 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 16 20 2 0 0 0 0 17 14 2 0 0 0 0 14 18 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 25 2 1 0 0 0 0 3 25 1 0 0 0 0 1 26 1 0 0 0 0 4 27 1 0 0 0 0 27 26 2 0 0 0 0 5 29 1 1 0 0 0 5 6 1 0 0 0 0 6 28 1 1 0 0 0 1 30 1 6 0 0 0 4 31 1 6 0 0 0 2 32 1 1 0 0 0 3 33 1 1 0 0 0 M END " Tecovirimat targets and inhibits the activity of the orthopoxvirus VP37 protein (encoded by and highly conserved in all members of the orthopoxvirus genus) and blocks its interaction with cellular Rab9 GTPase and TIP47, which prevents the formation of egress-competent enveloped virions necessary for cell-to-cell and long-range dissemination of virus. f 6 8 5 0 3 3 3 NA 5 1 InChI=1S/C19H15F3N2O3/c20-19(21,22)9-3-1-8(2-4-9)16(25)23-24-17(26)14-10-5-6-11(13-7-12(10)13)15(14)18(24)27/h1-6,10-15H,7H2,(H,23,25)/t10-,11+,12+,13-,14-,15+ FC(F)(F)C1=CC=C(C=C1)C(=O)NN1C(=O)[C@H]2[C@H]([C@H]3C=C[C@@H]2[C@@H]2C[C@H]32)C1=O 25 1 CSKDFZIMJXRJGH-VWLPUNTISA-N ONP 4542 ClH2HgN 252.07 4786 -1.5 -0.28 10124-48-8 26.02 mercuric amidochloride -mer- " -INDIGO-08151712082D 3 2 0 0 0 0 0 0 0 0999 V2000 -1.0018 0.0589 0.0000 Hg 0 0 0 0 0 0 0 0 0 0 0 0 -0.1768 0.0589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8268 0.0589 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 M END " f 0 0 0 0 1 0 0 NA 1 1 InChI=1S/ClH.Hg.H2N/h1H;;1H2/q;+2;-1/p-1 N[Hg]Cl 0 WRWRKDRWMURIBI-UHFFFAOYSA-M 5071 C21H18F3N3O5 449.386 5274 0.02 -3.92 1611493-60-7 99.18 0 bictegravir 1 -vir- " -INDIGO-03071819412D 35 39 0 0 0 0 0 0 0 0999 V2000 -3.4524 0.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1668 0.3133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1668 -0.5117 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4524 -0.9242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7379 -0.5117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7379 0.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0234 0.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0234 -0.9242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3090 -0.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3090 0.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5945 -0.9242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1200 -0.5117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5945 -1.7492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8344 -0.9242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5489 -0.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2634 0.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5489 0.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2634 -0.9242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9778 -0.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9778 0.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8813 0.7258 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5958 0.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5958 -0.5117 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8813 -0.9242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3102 -0.0992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5958 1.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4524 1.5508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0234 1.5508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5945 0.7258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8344 0.7258 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6923 0.7258 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2634 -1.7492 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5458 1.4795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9703 -1.2468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1668 -1.3367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 5 8 1 0 0 0 0 7 6 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 16 20 2 0 0 0 0 17 15 2 0 0 0 0 15 18 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 21 2 1 0 0 0 0 24 3 1 0 0 0 0 23 25 1 6 0 0 0 21 26 1 6 0 0 0 26 25 1 0 0 0 0 1 27 2 0 0 0 0 7 28 1 0 0 0 0 10 29 2 0 0 0 0 17 30 1 0 0 0 0 20 31 1 0 0 0 0 18 32 1 0 0 0 0 21 33 1 1 0 0 0 23 34 1 1 0 0 0 3 35 1 6 0 0 0 M END " Bictegravir inhibits the strand transfer activity of HIV-1 integrase (integrase strand transfer inhibitor; INSTI), an HIV-1 encoded enzyme that is required for viral replication. Inhibition of integrase prevents the integration of linear HIV-1 DNA into host genomic DNA, blocking the formation of the HIV-1 provirus and propagation of the virus. f 6 8 7 0 3 3 3 NA 8 2 InChI=1S/C21H18F3N3O5/c22-9-3-14(23)12(15(24)4-9)6-25-20(30)13-7-26-8-16-27(10-1-2-11(5-10)32-16)21(31)17(26)19(29)18(13)28/h3-4,7,10-11,16,29H,1-2,5-6,8H2,(H,25,30)/t10-,11+,16+/m0/s1 OC1=C2N(C[C@H]3O[C@@H]4CC[C@@H](C4)N3C2=O)C=C(C(=O)NCC2=C(F)C=C(F)C=C2F)C1=O 29 1 SOLUWJRYJLAZCX-LYOVBCGYSA-N ONP 5073 C26H27F3N2O6 520.505 5276 2.78 -4.62 1152311-62-0 113.18 1 tezacaftor 3 -caftor " -INDIGO-03071819412D 37 41 0 0 0 0 0 0 0 0999 V2000 -6.4286 1.6722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1430 1.2597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1430 0.4347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4286 0.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7141 0.4347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7141 1.2597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9399 1.4732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3892 0.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8701 0.1402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9996 1.6722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2852 1.2597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5707 1.6722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2852 0.4347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8562 1.2597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1418 1.6722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8562 0.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1418 0.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4273 0.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4273 1.2597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4490 2.3641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6251 2.4072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1418 2.4972 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0333 -0.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2185 -0.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8439 -0.1487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0291 -0.0197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2666 0.7505 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0814 0.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2526 1.3917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3771 1.6498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8439 -1.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0201 -1.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4293 -0.9701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5976 -1.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9302 -2.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9413 1.3944 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.9084 0.1402 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 2 1 0 0 0 0 9 3 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 15 19 2 0 0 0 0 15 14 1 0 0 0 0 14 16 2 0 0 0 0 21 20 1 0 0 0 0 20 10 1 0 0 0 0 10 21 1 0 0 0 0 15 22 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 18 25 1 0 0 0 0 17 23 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 1 0 0 0 28 30 1 0 0 0 0 24 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 31 34 1 0 0 0 0 31 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 M END " Tezacaftor facilitates the cellular processing and trafficking of normal and select mutant forms of CFTR (including F508del-CFTR) to increase the amount of mature CFTR protein delivered to the cell surface. f 14 11 1 0 3 1 8 NA 8 4 InChI=1S/C26H27F3N2O6/c1-24(2,13-33)22-8-14-7-18(17(27)10-19(14)31(22)11-16(34)12-32)30-23(35)25(5-6-25)15-3-4-20-21(9-15)37-26(28,29)36-20/h3-4,7-10,16,32-34H,5-6,11-13H2,1-2H3,(H,30,35)/t16-/m1/s1 CC(C)(CO)C1=CC2=C(C=C(F)C(NC(=O)C3(CC3)C3=CC=C4OC(F)(F)OC4=C3)=C2)N1C[C@@H](O)CO 25 2 MJUVRTYWUMPBTR-MRXNPFEDSA-N ONP 4969 C38H73N21O10S2 1048.26 5181 -11.7309999465942 -3.9 1262780-97-1 557.71 3 etelcalcetide 3 -tide " -INDIGO-08151712072D 71 70 0 0 0 0 0 0 0 0999 V2000 -8.7168 -1.8437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4292 -2.2562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4300 -1.0187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7160 -0.6062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8589 -1.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1445 0.2188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5726 -1.8437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7160 -2.2562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8576 -2.2562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0010 -1.8437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1445 -0.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2858 -1.8437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.4313 -2.2562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5734 -2.2562 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.2879 -1.8437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0023 -2.2562 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.0023 -3.0812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.7168 -1.0187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8581 -2.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1437 -1.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8581 -0.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8581 0.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5726 0.6313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5726 1.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8581 1.8688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2871 1.8688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1437 -1.8437 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8581 -3.0812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7155 -2.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8589 -1.8437 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.1445 -2.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4300 -1.8437 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7155 -3.0812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0016 -1.8437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2871 -3.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2871 -2.2562 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0016 -1.0187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4305 -1.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1450 -2.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8594 -1.8437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5739 -2.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2884 -1.8437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0029 -2.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7173 -1.8437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0029 -3.0812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4305 -1.8437 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1450 -0.6062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5713 -2.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1432 -1.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5713 -0.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5713 0.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2858 0.6313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2858 1.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5713 1.8688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0003 1.8688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1432 -1.8437 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5713 -3.0812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5721 -1.8437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2866 -3.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2866 -2.2562 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5721 -1.0187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7147 -1.8437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0003 -3.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2858 -3.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2858 -4.3187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5713 -4.7312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5713 -5.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2858 -5.9687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1432 -5.9687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0003 -2.2562 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7147 -1.0187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 29 10 1 0 0 0 0 48 12 1 0 0 0 0 3 11 1 0 0 0 0 58 9 1 0 0 0 0 19 7 1 0 0 0 0 11 5 1 0 0 0 0 11 6 2 0 0 0 0 34 8 1 0 0 0 0 62 2 1 0 0 0 0 38 4 1 0 0 0 0 30 14 1 0 0 0 0 16 17 1 6 0 0 0 16 15 1 0 0 0 0 15 14 1 0 0 0 0 16 1 1 0 0 0 0 1 18 2 0 0 0 0 27 2 1 6 0 0 0 27 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 27 19 1 0 0 0 0 19 28 2 0 0 0 0 32 3 1 1 0 0 0 32 31 1 0 0 0 0 31 30 1 0 0 0 0 32 29 1 0 0 0 0 29 33 2 0 0 0 0 36 35 1 0 0 0 0 36 7 1 1 0 0 0 36 34 1 0 0 0 0 34 37 2 0 0 0 0 46 8 1 1 0 0 0 46 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 2 0 0 0 0 46 38 1 0 0 0 0 38 47 2 0 0 0 0 56 9 1 6 0 0 0 56 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 2 0 0 0 0 56 48 1 0 0 0 0 48 57 2 0 0 0 0 60 59 1 0 0 0 0 60 10 1 1 0 0 0 60 58 1 0 0 0 0 58 61 2 0 0 0 0 70 12 1 1 0 0 0 70 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 67 69 2 0 0 0 0 70 62 1 0 0 0 0 62 71 2 0 0 0 0 M END " Etelcalcetide is a synthetic peptide calcimimetic agent which reduces parathyroid hormone (PTH) secretion through binding and activation of the calcium-sensing receptor. The reduction in PTH is associated with a concomitant decrease in serum calcium and phosphate levels. f 0 25 13 0 0 13 36 NA 31 22 InChI=1S/C38H73N21O10S2/c1-18(28(62)56-22(27(40)61)8-4-12-49-35(41)42)53-30(64)23(9-5-13-50-36(43)44)58-32(66)25(11-7-15-52-38(47)48)59-31(65)24(10-6-14-51-37(45)46)57-29(63)19(2)54-33(67)26(55-20(3)60)17-71-70-16-21(39)34(68)69/h18-19,21-26H,4-17,39H2,1-3H3,(H2,40,61)(H,53,64)(H,54,67)(H,55,60)(H,56,62)(H,57,63)(H,58,66)(H,59,65)(H,68,69)(H4,41,42,49)(H4,43,44,50)(H4,45,46,51)(H4,47,48,52)/t18-,19-,21+,22-,23-,24-,25-,26-/m1/s1 C[C@@H](NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](C)NC(=O)[C@@H](CSSC[C@H](N)C(O)=O)NC(C)=O)C(=O)N[C@H](CCCNC(N)=N)C(N)=O 24 1 ANIAZGVDEUQPRI-ZJQCGQFWSA-N ONP 4879 C16H21ClN4 304.82 5097 3.08 -2.87 20326-12-9 35.16 0 mepiprazole " -INDIGO-08151712072D 21 23 0 0 0 0 0 0 0 0999 V2000 -7.1304 -2.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8448 -2.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8448 -3.2705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1304 -3.6831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4159 -3.2705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4159 -2.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7014 -2.0330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9870 -0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7014 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9870 -2.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2725 -2.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2725 -1.2080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5580 -0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8435 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8435 -2.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5110 -2.5180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2561 -3.3025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4311 -3.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1761 -2.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9461 -3.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1304 -4.5081 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 9 7 1 0 0 0 0 7 10 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 18 20 1 0 0 0 0 4 21 1 0 0 0 0 M END " psychotropic agent; tranquilizer in schizophrenia; possible chronobiotic agent for therapy in circadian rhythm desynchronization; RN given refers to parent cpd; RN for EMD 16923 with MF unknown: 52499-69-1 f 9 7 0 0 1 0 4 NA 4 1 InChI=1S/C16H21ClN4/c1-13-11-15(19-18-13)5-6-20-7-9-21(10-8-20)16-4-2-3-14(17)12-16/h2-4,11-12H,5-10H2,1H3,(H,18,19) CC1=CC(CCN2CCN(CC2)C2=CC(Cl)=CC=C2)=NN1 15 DOTIMEKVTCOGED-UHFFFAOYSA-N 4880 C21H26F3N5 405.469 5098 2.83 -3.63 108785-69-9 37.19 0 lorpiprazole " -INDIGO-08151712072D 31 35 0 0 0 0 0 0 0 0999 V2000 -8.4268 -0.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1413 -0.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1413 -1.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4268 -1.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7123 -1.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7123 -0.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4268 -2.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7123 -3.0054 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -9.1413 -3.0054 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.4268 -3.4179 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.9978 -0.1179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2834 1.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9978 0.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2834 -0.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5689 -0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5689 0.7072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8544 1.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1400 0.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1400 -0.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8074 -0.6028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5525 -1.3874 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7275 -1.3874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4726 -0.6028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0601 -1.8723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3926 -1.3874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6475 -0.6028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8052 -2.6569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9802 -2.6569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7252 -1.8723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6782 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6435 -2.4556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 6 11 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 12 16 1 0 0 0 0 13 11 1 0 0 0 0 11 14 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 25 24 1 0 0 0 0 25 26 1 0 0 0 0 24 22 1 0 0 0 0 23 26 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 24 27 1 0 0 0 0 25 29 1 0 0 0 0 25 30 1 0 0 0 0 24 31 1 0 0 0 0 M END " t 8 13 0 0 3 0 5 NA 5 0 InChI=1S/C21H26F3N5/c22-21(23,24)16-4-2-5-17(13-16)28-11-9-27(10-12-28)8-7-19-25-26-20-18-6-1-3-15(18)14-29(19)20/h2,4-5,13,15,18H,1,3,6-12,14H2 FC(F)(F)C1=CC=CC(=C1)N1CCN(CCC2=NN=C3C4CCCC4CN23)CC1 23 BNRMWKUVWLKDQJ-UHFFFAOYSA-N 4873 5092 83712-60-1 defibrotide 1 Single-stranded polydeoxyribonucleotide extracted from mammalian organs and used in the treatment of HEPATIC VENO-OCCLUSIVE DISEASE in patients with kidney or lung abnormalities following HEMATOPOIETIC STEM CELL TRANSPLANTATION. The compound is a sodium salt. f NA 1 5489 C13H10FN3 227.242 5384 1.36 -2.81 928134-65-0 41.61 0 osilodrostat 3 -stat " -INDIGO-05102006422D 17 19 0 0 0 0 0 0 0 0999 V2000 -2.1205 0.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8350 0.3009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8350 -0.5241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1205 -0.9366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4061 -0.5241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4061 0.3009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6916 -0.9366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5495 -0.9366 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.5495 0.7134 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2169 2.7676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8843 2.2826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6294 1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8044 1.4980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5494 2.2826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8843 0.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2169 0.2285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0229 -1.3491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 3 8 1 0 0 0 0 9 2 1 1 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 2 0 0 0 0 15 16 1 0 0 0 0 12 15 1 0 0 0 0 16 9 1 0 0 0 0 13 9 1 0 0 0 0 7 17 3 0 0 0 0 M END " Osilodrostat is a cortisol synthesis inhibitor. It inhibits 11beta-hydroxylase (CYP11B1), the enzyme responsible for the final step of cortisol biosynthesis in the adrenal gland f 9 3 0 1 1 0 1 NA 3 0 InChI=1S/C13H10FN3/c14-12-5-9(6-15)1-3-11(12)13-4-2-10-7-16-8-17(10)13/h1,3,5,7-8,13H,2,4H2/t13-/m1/s1 FC1=C(C=CC(=C1)C#N)[C@H]1CCC2=CN=CN12 16 1 USUZGMWDZDXMDG-CYBMUJFWSA-N ONP 4544 C20H8Br2HgNa2O6 750.658 4788 129-16-8 109.72 mercurochrome -mer- A once-popular mercury containing topical antiseptic. f NA 5493 C17H15BrClFN4O3 457.68 5388 3.73 -4.34 606143-52-6 88.41 0 selumetinib 2 -metinib " -INDIGO-05102006422D 27 29 0 0 0 0 0 0 0 0999 V2000 -2.4777 0.0214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1922 -0.3911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1922 -1.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4777 -1.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7632 -1.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7632 -0.3911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9767 -1.4710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4616 -0.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9768 -0.1362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0487 0.0214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0487 -1.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4777 0.8464 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2724 -2.2412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0487 -2.4536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3802 -1.6286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0947 -1.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8092 -1.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5236 -1.2161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0487 0.8464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3343 1.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7633 1.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7633 2.0839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0488 2.4964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3343 2.0839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3802 0.8464 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0488 3.3214 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.3343 -1.2161 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 2 9 1 0 0 0 0 3 7 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 1 12 1 0 0 0 0 7 13 1 0 0 0 0 11 14 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 20 24 2 0 0 0 0 20 19 1 0 0 0 0 19 21 2 0 0 0 0 20 25 1 0 0 0 0 23 26 1 0 0 0 0 19 10 1 0 0 0 0 11 27 1 0 0 0 0 27 15 1 0 0 0 0 M END " Selumetinib is an inhibitor of mitogen-activated protein kinase kinases 1 and 2 (MEK1/2). MEK1/2 proteins are upstream regulators of the extracellular signal-related kinase (ERK) pathway. Both MEK and ERK are critical components of the RAS-regulated RAF-MEK-ERK pathway, which is often activated in different types of cancers f 13 3 1 0 3 1 6 NA 7 3 InChI=1S/C17H15BrClFN4O3/c1-24-8-21-16-13(24)7-10(17(26)23-27-5-4-25)15(14(16)20)22-12-3-2-9(18)6-11(12)19/h2-3,6-8,22,25H,4-5H2,1H3,(H,23,26) CN1C=NC2=C(F)C(NC3=CC=C(Br)C=C3Cl)=C(C=C12)C(=O)NOCCO 18 1 CYOHGALHFOKKQC-UHFFFAOYSA-N ONP 5189 C28H22ClF3N6O3 582.97 5292 2.11 -4.45 1448347-49-6 119.29 2 ivosidenib 1 " -INDIGO-03252019372D 41 45 0 0 0 0 0 0 0 0999 V2000 -3.8393 2.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5538 1.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5538 1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8393 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1248 1.0607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1248 1.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8393 -0.1768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5067 -0.6617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2518 -1.4463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4268 -1.4463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1719 -0.6617 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4574 -0.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4574 0.5758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7429 -0.6617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0284 -0.2492 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7429 -1.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4574 -1.8993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4574 -2.7243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7429 -3.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0284 -2.7243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0284 -1.8993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3140 -0.6617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0284 0.5758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3140 0.9883 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7429 0.9883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3140 1.8133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2212 -0.2492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3140 -3.1368 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4005 -0.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3140 -1.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4005 -1.8993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1150 -1.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1150 -0.6617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4005 0.5758 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8766 2.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2733 2.9793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2894 2.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3398 3.5313 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7924 3.6204 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.2682 2.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9827 2.7107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 11 12 1 6 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 16 17 1 0 0 0 0 16 21 2 0 0 0 0 15 22 1 0 0 0 0 15 23 1 6 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 8 27 2 0 0 0 0 20 28 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 29 33 2 0 0 0 0 29 22 1 0 0 0 0 22 30 2 0 0 0 0 29 34 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 35 26 1 0 0 0 0 26 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 2 40 1 0 0 0 0 40 41 3 0 0 0 0 M END " Ivosidenib is a small molecule inhibitor that targets the mutant isocitrate dehydrogenase 1 (IDH1) enzyme. Susceptible IDH1 mutations are defined as those leading to increased levels of 2-hydroxyglutarate(2-HG) in the leukemia cells and where efficacy is predicted by 1) clinically meaningful remissions with the recommended dose of ivosidenib and/or 2) inhibition of mutant IDH1 enzymatic activity at concentrations of ivosidenib sustainable at the recommended dosage according to validated methods. The most common of such mutations are R132H and R132C substitutions. f 16 8 3 1 4 3 7 NA 9 1 InChI=1S/C28H22ClF3N6O3/c29-21-4-2-1-3-20(21)25(26(40)36-18-11-28(31,32)12-18)37(19-10-17(30)14-34-15-19)27(41)22-5-6-24(39)38(22)23-9-16(13-33)7-8-35-23/h1-4,7-10,14-15,18,22,25H,5-6,11-12H2,(H,36,40)/t22-,25-/m0/s1 FC1=CN=CC(=C1)N([C@H](C(=O)NC1CC(F)(F)C1)C1=CC=CC=C1Cl)C(=O)[C@@H]1CCC(=O)N1C1=NC=CC(=C1)C#N 33 1 WIJZXSAJMHAVGX-DHLKQENFSA-N ONP 5191 C32H30F5N3O5 631.6 5293 4.17 -5.41 834153-87-6 99.18 1 elagolix 2 " -INDIGO-03252019372D 46 49 0 0 0 0 0 0 0 0999 V2000 -3.9062 3.9277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6207 3.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6207 2.6902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9062 2.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1918 2.6902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1918 3.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3352 2.2777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0026 2.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9062 1.4527 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4773 2.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4773 1.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7628 1.0402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0483 1.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0483 2.2777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7628 2.6902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1918 1.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7628 3.5152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3339 1.0402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7628 0.2152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0003 -1.9283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1753 -1.9283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7628 -1.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1753 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0003 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4128 -1.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4128 0.2152 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9378 -1.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5253 -0.4993 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5253 -1.9283 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1128 -1.2138 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3339 2.6902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3806 2.2777 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0951 2.6902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8095 2.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5240 2.6902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2385 2.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9529 2.6902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6674 2.2777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9529 3.5152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0687 1.5858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7162 1.5240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5410 1.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2912 0.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6912 0.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5161 0.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9410 0.7881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 15 17 2 0 0 0 0 13 18 2 0 0 0 0 12 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 20 25 2 0 0 0 0 23 19 1 0 0 0 0 24 26 1 0 0 0 0 22 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 14 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 2 0 0 0 0 32 40 1 1 0 0 0 32 41 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 42 46 2 0 0 0 0 42 41 1 0 0 0 0 41 43 2 0 0 0 0 M END " Elagolix is a GnRH receptor antagonist that inhibits endogenous GnRH signaling by binding competitively to GnRH receptors in the pituitary gland. Administration of ORILISSA results in dose-dependent suppression of luteinizing hormone (LH) and follicle-stimulating hormone (FSH), leading to decreased blood concentrations of the ovarian sex hormones, estradiol and progesterone. f 18 9 5 0 5 3 12 NA 8 2 InChI=1S/C32H30F5N3O5/c1-19-28(21-11-6-14-26(45-2)29(21)34)30(43)40(18-25(20-9-4-3-5-10-20)38-16-8-15-27(41)42)31(44)39(19)17-22-23(32(35,36)37)12-7-13-24(22)33/h3-7,9-14,25,38H,8,15-18H2,1-2H3,(H,41,42)/t25-/m0/s1 COC1=CC=CC(=C1F)C1=C(C)N(CC2=C(F)C=CC=C2C(F)(F)F)C(=O)N(C[C@H](NCCCC(O)=O)C2=CC=CC=C2)C1=O 27 1 HEAUOKZIVMZVQL-VWLOTQADSA-N ONP 5074 C36H45N3O7S2 695.89 5277 7.71 -6.37 439087-18-0 142.11 2 elobixibat " -INDIGO-03071819412D 48 51 0 0 0 0 0 0 0 0999 V2000 -0.5316 0.3101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2460 -0.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2460 -0.9275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5316 -1.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1829 -0.9275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1829 -0.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6977 0.2175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0501 -0.5285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6866 -1.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8810 -1.4466 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8948 0.4071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7173 1.2127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3742 2.8267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1588 2.5718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3303 1.7648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9326 1.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7611 2.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2165 -2.2003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 -1.9315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8974 0.3101 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8974 1.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8974 -1.3400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6118 -0.9275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3263 -1.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0408 -0.9274 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3263 -2.1649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7553 -1.3399 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4697 -0.9274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7553 -2.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0408 -2.5774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0408 -3.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7553 -3.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4697 -3.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4697 -2.5774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1842 -1.3399 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4697 -0.1024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8987 -0.9274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6131 -1.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3276 -0.9274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6132 -2.1649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6632 0.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7084 -1.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6068 -1.8445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2651 -2.3418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0249 -2.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4478 -0.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0609 0.3207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8456 0.0657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 7 1 0 0 0 0 2 11 1 0 0 0 0 10 3 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 13 17 2 0 0 0 0 15 12 1 0 0 0 0 12 16 2 0 0 0 0 10 18 2 0 0 0 0 10 19 2 0 0 0 0 6 20 1 0 0 0 0 20 21 1 0 0 0 0 5 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 1 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 29 30 1 0 0 0 0 29 34 2 0 0 0 0 28 35 1 0 0 0 0 28 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 2 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 41 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 M END " Elobixibat is an IBAT inhibitor approved in Japan for the treatment of chronic constipation. IBAT is the bile acid/sodium symporter responsible for the reuptake of bile acids in the ileum which is the initial step in the enterohepatic circulation. By inhibiting the uptake of bile acids, elobixibat increases the bile acid concentration in the gut, and this accelerates intestinal passage and softens the stool. f 18 15 3 0 0 3 16 NA 10 3 InChI=1S/C36H45N3O7S2/c1-4-6-18-36(19-7-5-2)24-39(27-16-12-9-13-17-27)28-20-30(47-3)29(21-31(28)48(44,45)25-36)46-23-32(40)38-34(26-14-10-8-11-15-26)35(43)37-22-33(41)42/h8-17,20-21,34H,4-7,18-19,22-25H2,1-3H3,(H,37,43)(H,38,40)(H,41,42)/t34-/m1/s1 CCCCC1(CCCC)CN(C2=CC=CC=C2)C2=C(C=C(OCC(=O)N[C@@H](C(=O)NCC(O)=O)C3=CC=CC=C3)C(SC)=C2)S(=O)(=O)C1 29 XFLQIRAKKLNXRQ-UUWRZZSWSA-N 5075 C21H15F4N5O2S 477.44 5278 2.138 -5.43 956104-40-8 89.33 0 apalutamide 1 -lutamide " Mrv2001 01212111040D 0 0 0 0 0 999 V3000 M V30 BEGIN CTAB M V30 COUNTS 33 36 0 0 0 M V30 BEGIN ATOM M V30 1 C 3.2335 -1.441 0 0 M V30 2 C 1.8999 -2.211 0 0 M V30 3 C 3.2335 -4.5211 0 0 M V30 4 N 4.5672 -3.7511 0 0 M V30 5 C 4.5672 -2.211 0 0 M V30 6 C 5.9009 -1.441 0 0 M V30 7 C 3.2335 0.099 0 0 M V30 8 F 4.5672 0.869 0 0 M V30 9 F 1.8999 0.869 0 0 M V30 10 F 3.2335 1.639 0 0 M V30 11 N 7.1925 -0.6023 0 0 M V30 12 C -3.1292 -3.6846 0 0 M V30 13 C -4.4629 -1.3746 0 0 M V30 14 C -5.7965 -2.1446 0 0 M V30 15 C -5.7965 -3.6847 0 0 M V30 16 C -4.4629 -4.4547 0 0 M V30 17 C -3.1292 -2.1446 0 0 M V30 18 C -7.1303 -1.3746 0 0 M V30 19 N -8.4639 -2.1447 0 0 M V30 20 O -7.1303 0.1654 0 0 M V30 21 C -9.7976 -1.3747 0 0 M V30 22 F -4.4629 0.1654 0 0 M V30 23 C -0.6375 -3.6846 0 0 M V30 24 N -1.8834 -4.5898 0 0 M V30 25 C -1.4075 -6.0544 0 0 M V30 26 C 0.1325 -6.0544 0 0 M V30 27 N 0.6084 -4.5898 0 0 M V30 28 C -2.9475 -6.0544 0 0 M V30 29 C -2.9475 -7.5944 0 0 M V30 30 C -1.4075 -7.5944 0 0 M V30 31 O 0.9025 -7.3881 0 0 M V30 32 C 1.8999 -3.7511 0 0 M V30 33 S -0.6375 -2.1446 0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 2 1 2 M V30 2 1 3 4 M V30 3 2 4 5 M V30 4 1 1 5 M V30 5 1 5 6 M V30 6 1 1 7 M V30 7 1 7 8 M V30 8 1 7 9 M V30 9 1 7 10 M V30 10 3 6 11 M V30 11 1 13 14 M V30 12 2 14 15 M V30 13 1 15 16 M V30 14 2 13 17 M V30 15 2 16 12 M V30 16 1 12 17 M V30 17 1 14 18 M V30 18 1 18 19 M V30 19 2 18 20 M V30 20 1 19 21 M V30 21 1 13 22 M V30 22 1 23 24 M V30 23 1 24 25 M V30 24 1 25 26 M V30 25 1 26 27 M V30 26 1 23 27 M V30 27 1 28 29 M V30 28 1 29 30 M V30 29 2 26 31 M V30 30 1 27 32 M V30 31 1 24 12 M V30 32 1 2 32 M V30 33 2 32 3 M V30 34 1 28 25 M V30 35 1 25 30 M V30 36 2 23 33 M V30 END BOND M V30 END CTAB M END " Apalutamide is an Androgen Receptor (AR) inhibitor that binds directly to the ligand-binding domain of the AR. Apalutamide inhibits AR nuclear translocation, inhibits DNA binding, and impedes AR-mediated transcription. A major metabolite, N-desmethyl apalutamide, is a less potent inhibitor of AR, and exhibited one-third the activity of apalutamide in an in vitro transcriptional reporter assay. Apalutamide administration caused decreased tumor cell proliferation and increased apoptosis leading to decreased tumor volume in mouse xenograft models of prostate cancer. f 11 6 3 1 4 3 4 NA 7 1 InChI=1S/C21H15F4N5O2S/c1-27-17(31)13-4-3-11(8-15(13)22)30-19(33)29(18(32)20(30)5-2-6-20)12-7-14(21(23,24)25)16(9-26)28-10-12/h3-4,7-8,10H,2,5-6H2,1H3,(H,27,31) CNC(=O)C1=CC=C(C=C1F)N1C(=S)N(C(=O)C11CCC1)C1=CC(=C(N=C1)C#N)C(F)(F)F 26 1 HJBWBFZLDZWPHF-UHFFFAOYSA-N ONP 4937 C5H8FNO2 132.125 5153 -2.52 0.11 222727-39-1 63.32 fluciclovine (18F) 1 " -INDIGO-08151712072D 10 10 0 0 0 0 0 0 0 0999 V2000 -2.3571 1.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9405 1.1491 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3571 0.5657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7738 1.1491 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1904 1.7325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1904 0.5657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5239 1.7325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5239 0.5657 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3935 0.7793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4039 -0.2311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 6 0 0 0 4 6 1 1 0 0 0 2 7 1 6 0 0 0 2 8 1 1 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 M ISO 1 8 18 M END " a radiotracer containing a synthetic amino acid analogue of L-leucine radiolabeled with fluorine F 18 with diagnostic imaging use f 0 4 1 0 1 1 1 NA 3 2 InChI=1S/C5H8FNO2/c6-3-1-5(7,2-3)4(8)9/h3H,1-2,7H2,(H,8,9)/t3-,5-/i6-1 N[C@]1(C[C@H]([18F])C1)C(O)=O 5 1 NTEDWGYJNHZKQW-DGMDOPGDSA-N OFP 4938 C49H54N8O8 883.019 5154 6.41 -5.21 1377049-84-7 193.1 3 velpatasvir 5 -asvir " -INDIGO-08151712072D 70 78 0 0 0 0 0 0 0 0999 V2000 -8.0732 -2.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7877 -2.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7877 -3.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0732 -4.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3587 -3.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3587 -2.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6443 -2.4161 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6443 -1.5911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9298 -2.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9298 -1.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9298 -0.3536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2153 -1.5911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2153 0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2153 -2.4161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9298 -3.6536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5972 -4.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3423 -4.9231 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5173 -4.9231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2624 -4.1385 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8272 -5.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6477 -5.5043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1327 -6.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8499 -3.4240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4374 -4.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9524 -4.8059 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1679 -4.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1679 -3.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9524 -3.4711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5004 -3.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7860 -2.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5004 -2.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7860 -3.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0715 -3.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0715 -2.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7860 -1.1785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0715 -0.7660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3570 -1.1785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3570 -2.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3574 -0.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3574 -2.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0719 -2.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0719 -1.1785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7864 -0.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7864 -2.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5008 -2.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5008 -1.1785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9579 0.0409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7784 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1139 -0.6265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1909 0.8416 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0113 0.9279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1828 1.7348 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4684 2.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8553 1.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5634 0.3148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3085 -0.4698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3703 0.4863 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9224 -0.1267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6253 1.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6675 -0.9114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2195 -1.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8605 -1.0829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0445 -1.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4222 1.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5953 2.4493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0078 1.7348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3659 0.8416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8388 2.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6443 -3.2411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1288 -5.7200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 6 1 1 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 17 20 1 6 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 19 23 1 1 0 0 0 19 24 1 6 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 24 25 1 0 0 0 0 24 28 2 0 0 0 0 27 29 1 0 0 0 0 30 31 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 30 34 2 0 0 0 0 31 29 2 0 0 0 0 29 32 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 30 35 1 0 0 0 0 34 38 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 39 42 2 0 0 0 0 39 37 1 0 0 0 0 38 40 1 0 0 0 0 37 38 2 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 43 46 2 0 0 0 0 41 44 1 0 0 0 0 43 42 1 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 46 49 1 0 0 0 0 43 47 1 0 0 0 0 50 48 1 6 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 50 51 1 0 0 0 0 50 54 1 0 0 0 0 51 55 1 0 0 0 0 55 56 2 0 0 0 0 55 57 1 0 0 0 0 57 58 1 0 0 0 0 57 59 1 6 0 0 0 58 60 1 0 0 0 0 60 61 1 0 0 0 0 60 62 2 0 0 0 0 61 63 1 0 0 0 0 59 64 1 0 0 0 0 52 65 1 1 0 0 0 52 66 1 6 0 0 0 50 67 1 1 0 0 0 59 68 1 0 0 0 0 7 69 1 6 0 0 0 17 70 1 1 0 0 0 M END " pan-genotypic NS5A inhibitor for the treatment of chronic genotype 1-6 hepatitis C virus (HCV) infection f 26 19 4 0 0 4 13 NA 16 4 InChI=1S/C49H54N8O8/c1-26(2)41(54-48(60)63-5)47(59)57-27(3)12-17-38(57)45-51-36-16-14-30-20-35-33-15-13-31(19-32(33)25-65-40(35)21-34(30)43(36)53-45)37-22-50-44(52-37)39-18-28(24-62-4)23-56(39)46(58)42(55-49(61)64-6)29-10-8-7-9-11-29/h7-11,13-16,19-22,26-28,38-39,41-42H,12,17-18,23-25H2,1-6H3,(H,50,52)(H,51,53)(H,54,60)(H,55,61)/t27-,28-,38-,39-,41-,42+/m0/s1 COC[C@H]1C[C@H](N(C1)C(=O)[C@H](NC(=O)OC)C1=CC=CC=C1)C1=NC(=CN1)C1=CC2=C(C=C1)C1=C(OC2)C=C2C3=C(C=CC2=C1)N=C(N3)[C@@H]1CC[C@H](C)N1C(=O)[C@@H](NC(=O)OC)C(C)C 54 4 FHCUMDQMBHQXKK-CDIODLITSA-N ONP 4958 C29H34O17 654.574 1835 -1.67 -2.39 23869-24-1 274.75 3 monoxerutin " -INDIGO-08151712072D 46 50 0 0 0 0 0 0 0 0999 V2000 0.7124 -4.4546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -4.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -5.8406 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0041 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -4.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -6.2541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -6.2521 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7165 -2.7964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -5.2838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -7.0771 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7165 -5.8406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -7.0791 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -4.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -7.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -7.4906 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7165 -7.4906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -2.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -5.2838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8538 -4.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8538 -7.0771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -8.3156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8538 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5682 -7.4906 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5682 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8558 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5662 -8.3156 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2806 -7.0771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2827 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 -8.7271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2806 -8.7271 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9951 -7.4906 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9972 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2806 -9.5521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9972 -8.3156 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7096 -7.0771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7116 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7096 -8.7271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 1 1 6 0 0 0 3 6 1 0 0 0 0 7 3 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 12 6 1 0 0 0 0 7 13 1 1 0 0 0 14 7 1 0 0 0 0 8 15 1 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 11 15 1 0 0 0 0 11 18 2 0 0 0 0 12 19 1 6 0 0 0 20 12 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 6 0 0 0 15 22 2 0 0 0 0 16 23 1 0 0 0 0 17 24 2 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 20 28 1 1 0 0 0 22 29 1 0 0 0 0 23 30 1 0 0 0 0 23 31 2 0 0 0 0 24 31 1 0 0 0 0 26 29 2 0 0 0 0 29 33 1 0 0 0 0 31 34 1 0 0 0 0 32 27 1 6 0 0 0 35 32 1 0 0 0 0 32 36 1 0 0 0 0 33 37 1 0 0 0 0 35 38 1 1 0 0 0 39 35 1 0 0 0 0 40 36 1 0 0 0 0 37 41 1 0 0 0 0 39 42 1 1 0 0 0 43 39 1 0 0 0 0 40 43 1 0 0 0 0 40 44 1 1 0 0 0 41 45 1 0 0 0 0 43 46 1 6 0 0 0 M END " f 12 14 3 0 0 1 9 NA 17 10 InChI=1S/C29H34O17/c1-10-19(34)22(37)24(39)28(43-10)42-9-17-20(35)23(38)25(40)29(45-17)46-27-21(36)18-15(33)7-12(41-5-4-30)8-16(18)44-26(27)11-2-3-13(31)14(32)6-11/h2-3,6-8,10,17,19-20,22-25,28-35,37-40H,4-5,9H2,1H3/t10-,17+,19-,20+,22+,23-,24+,25+,28+,29-/m0/s1 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(OCCO)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 26 MBHXKZDTQCSVPM-BDAFLREQSA-N 4913 C20H32N6O12S2 612.63 5130 -5.83 -3.18 27025-41-8 317.64 3 oxiglutatione 1 " -INDIGO-08151712072D 40 39 0 0 0 0 0 0 0 0999 V2000 -4.0661 1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3516 1.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6371 1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9227 1.8857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6371 0.6482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2082 1.4732 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4937 1.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2082 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2208 1.4732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4937 2.7107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9352 1.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6497 1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3642 1.8857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6497 0.6482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9227 0.2357 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9227 -0.5893 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6371 -1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6371 -1.8268 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7805 1.8857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4950 1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7805 2.7107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2095 1.8857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4950 0.6482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3516 -2.2393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9227 -2.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9227 -3.0643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2082 -1.8268 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4937 -2.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2208 -1.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9352 -2.2393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2208 -1.0018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0661 -1.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7805 -2.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0661 -1.0018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4950 -1.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2095 -2.2393 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9240 -1.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2095 -3.0643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6384 -2.2393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9240 -1.0018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 6 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 8 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 17 1 1 0 0 0 1 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 1 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 24 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 6 0 0 0 37 39 1 0 0 0 0 37 40 2 0 0 0 0 M END " A GLUTATHIONE dimer formed by a disulfide bond between the cysteine sulfhydryl side chains during the course of being oxidized. f 0 12 8 0 0 8 21 NA 18 10 InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1 N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)C(=O)NCC(O)=O)C(O)=O 12 1 YPZRWBKMTBYPTK-BJDJZHNGSA-N OFP 4972 ClRb 117.37 5184 132486-03-4 rubidium Rb-82 chloride 2 Rb-82 is analogous to potassium ion (K+) in its biochemical behavior and is rapidly extracted by the myocardium proportional to the blood flow. Rb+ participates in the sodium-potassium (Na+/K+) ion exchange pumps that are present in cell membranes. The intracellular uptake of Rb-82 requires maintenance of ionic gradient across cell membranes. Rb-82 radioactivity is increased in viable myocardium reflecting intracellular retention, while the tracer is cleared rapidly from necrotic or infarcted tissue. f NA 2 4914 5131 9001-09-6 chymopapain A cysteine endopeptidase isolated from papaya latex. Preferential cleavage at glutamic and aspartic acid residues. EC 3.4.22.6. f NA 5192 C27H31FN4O8 558.563 5294 0.01 -2.82 1334714-66-7 193.73 3 eravacycline dihydrochloride 1 -cycline " -INDIGO-03252019372D 42 46 0 0 0 0 0 0 0 0999 V2000 -1.1607 3.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8752 2.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8752 2.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1607 1.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4462 2.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4462 2.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2682 1.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9827 2.0651 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9827 2.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2682 3.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6972 3.3026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6972 1.6526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4116 2.0651 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4116 2.8901 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1261 1.6526 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8406 2.0651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8406 2.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1261 3.3026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5897 3.3027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3041 2.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0186 3.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3041 2.0652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7331 2.8902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5177 3.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0026 2.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5177 1.8103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7331 2.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1607 4.1277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1607 0.8277 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2683 4.1277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6972 4.1276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1262 4.1276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5551 1.6526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5551 3.3026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5551 4.1276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2696 2.8901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4117 3.7151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4116 1.2401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9827 1.2401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1261 0.8276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4117 0.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8406 0.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 7 1 0 0 0 0 6 10 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 11 14 1 0 0 0 0 11 9 2 0 0 0 0 8 12 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 15 1 0 0 0 0 14 18 1 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 23 1 0 0 0 0 24 23 1 0 0 0 0 1 28 1 0 0 0 0 4 29 1 0 0 0 0 10 30 2 0 0 0 0 11 31 1 0 0 0 0 18 32 2 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 14 37 1 1 0 0 0 13 38 1 1 0 0 0 8 39 1 1 0 0 0 15 40 1 1 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 M END " Eravacycline is a fluorocycline antibacterial within the tetracycline class of antibacterial drugs. Eravacycline disrupts bacterial protein synthesis by binding to the 30S ribosomal subunit thus preventing the incorporation of amino acid residues into elongating peptide chains. f 6 13 8 0 1 4 5 NA 12 6 InChI=1S/C27H31FN4O8/c1-31(2)20-13-8-11-7-12-14(28)9-15(30-16(33)10-32-5-3-4-6-32)21(34)18(12)22(35)17(11)24(37)27(13,40)25(38)19(23(20)36)26(29)39/h9,11,13,20,34,36-37,40H,3-8,10H2,1-2H3,(H2,29,39)(H,30,33)/t11-,13-,20-,27-/m0/s1 CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=C(C(O)=C(NC(=O)CN5CCCC5)C=C4F)C(=O)C3=C(O)[C@]2(O)C(=O)C(C(N)=O)=C1O 30 1 HLFSMUUOKPBTSM-ISIOAQNYSA-N ONP 4741 4968 428863-50-7 certolizumab pegol 2 -zumab A polyethylene-glycolated Fab' fragment of TUMOR NECROSIS FACTOR antibody that binds specifically to TNF-ALPHA and neutralises it in a dose-dependent manner. It also inhibits the production of lipopolysaccharide-induced TNF-ALPHA and IL-1 BETA and is used to treat RHEUMATOID ARTHRITIS and PSORIATIC ARTHRITIS. f NA 1 5198 C29H40N4O7 556.66 5299 1.22 -3.42 389139-89-3 176.66 3 omadacycline 2 -cycline " -INDIGO-03252019372D 42 45 0 0 0 0 0 0 0 0999 V2000 -3.8393 3.3473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5538 2.9348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5538 2.1098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8393 1.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1248 2.1098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1248 2.9348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4103 1.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6959 2.1098 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6959 2.9348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4103 3.3473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9814 1.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2669 2.1097 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2669 2.9347 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9814 3.3473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4476 1.6972 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1621 2.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1621 2.9347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4476 3.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8393 4.1723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8393 0.8723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5538 0.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4103 4.1723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9814 4.1723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4476 4.1722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8765 1.6972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8765 3.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8765 4.1722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5910 2.9347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4476 0.8722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2669 0.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1620 0.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2237 3.7586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2669 1.2847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6959 1.2848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1248 0.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2682 3.3473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9827 2.9348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6972 3.3473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4116 2.9348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1261 3.3473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8610 2.2429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9991 2.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 7 1 0 0 0 0 6 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 8 11 1 0 0 0 0 9 14 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 12 15 1 0 0 0 0 13 18 1 0 0 0 0 1 19 1 0 0 0 0 4 20 1 0 0 0 0 20 21 1 0 0 0 0 10 22 2 0 0 0 0 14 23 1 0 0 0 0 18 24 2 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 15 29 1 1 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 13 32 1 1 0 0 0 12 33 1 1 0 0 0 8 34 1 1 0 0 0 20 35 1 0 0 0 0 2 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 M END " Omadacycline is an aminomethylcycline antibacterial within the tetracycline class of antibacterial drugs. Omadacycline binds to the 30S ribosomal subunit and blocks protein synthesis. Omadacycline is active in vitro against Gram positive bacteria expressing tetracycline resistance active efflux pumps (tetK and tet L) and ribosomal protection proteins (tet M). In general, omadacycline is considered bacteriostatic; however, omadacycline has demonstrated bactericidal activity against some isolates of S. pneumoniae and H. influenzae. f 6 16 7 0 0 3 7 NA 11 6 InChI=1S/C29H40N4O7/c1-28(2,3)12-31-11-14-10-17(32(4)5)15-8-13-9-16-21(33(6)7)24(36)20(27(30)39)26(38)29(16,40)25(37)18(13)23(35)19(15)22(14)34/h10,13,16,21,31,34,36-37,40H,8-9,11-12H2,1-7H3,(H2,30,39)/t13-,16-,21-,29-/m0/s1 CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=C(C(O)=C(CNCC(C)(C)C)C=C4N(C)C)C(=O)C3=C(O)[C@]2(O)C(=O)C(C(N)=O)=C1O 24 1 JEECQCWWSTZDCK-IQZGDKDPSA-N ONP 5199 C19H14F2N6O 380.359 5300 0.62 -3.58 1207456-01-6 84.2 0 talazoparib tosylate 3 -parib " -INDIGO-03252019372D 28 32 0 0 0 0 0 0 0 0999 V2000 -5.8259 0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5404 -0.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5404 -0.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8259 -1.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1114 -0.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1114 -0.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3970 0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3970 -1.3161 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6825 -0.9036 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6825 -0.0786 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1114 1.5715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8259 1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3970 1.1590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2548 -1.3161 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9680 -1.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2536 -0.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9680 -2.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2536 -2.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5391 -2.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5391 -1.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8246 -2.5536 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9680 0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6994 1.1140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3092 -0.1625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6334 0.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8746 1.0996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1726 1.7898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5404 1.5715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 5 8 1 0 0 0 0 7 6 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 1 1 0 0 0 0 7 13 2 0 0 0 0 3 14 1 0 0 0 0 9 15 1 1 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 16 20 2 0 0 0 0 16 15 1 0 0 0 0 15 17 2 0 0 0 0 19 21 1 0 0 0 0 10 22 1 6 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 23 26 1 0 0 0 0 23 22 1 0 0 0 0 22 24 2 0 0 0 0 23 27 1 0 0 0 0 12 28 2 0 0 0 0 M END " Talazoparib is an inhibitor of poly (ADP-ribose) polymerase (PARP) enzymes, including PARP1 and PARP2, which play a role in DNA repair. In vitro studies with cancer cell lines that harbored defects in DNA repair genes, including BRCA 1 and 2, have shown that talazoparib-induced cytotoxicity may involve inhibition of PARP enzymatic activity and increased formation of PARP-DNA complexes resulting in DNA damage, decreased cell proliferation, and apoptosis. Talazoparib anti-tumor activity was observed in human patient-derived xenograft breast cancer tumor models that expressed mutated or wild-type BRCA 1 and 2. f 14 3 2 0 2 2 2 NA 7 2 InChI=1S/C19H14F2N6O/c1-27-18(22-8-23-27)15-16(9-2-4-10(20)5-3-9)24-13-7-11(21)6-12-14(13)17(15)25-26-19(12)28/h2-8,15-16,24H,1H3,(H,26,28)/t15-,16-/m1/s1 CN1N=CN=C1[C@@H]1[C@H](NC2=C3C1=NNC(=O)C3=CC(F)=C2)C1=CC=C(F)C=C1 27 2 HWGQMRYQVZSGDQ-HZPDHXFCSA-N ONP 4860 C49H55N9O7 882.035 5080 6.66 -5.3 1370468-36-2 188.8 3 elbasvir 1 -asvir " -INDIGO-08151712072D 69 77 0 0 0 0 0 0 0 0999 V2000 0.5009 -1.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2136 -2.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2136 -3.1822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5009 -3.5947 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2154 -3.1822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2154 -2.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9981 -3.4371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4831 -2.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9982 -2.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3036 -2.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6391 -3.6096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1542 -4.2770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3337 -4.1907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4596 -3.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0117 -3.0827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7653 -3.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6791 -4.2388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8721 -4.4103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4798 -3.0058 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5660 -2.1853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3730 -2.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7855 -2.7283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2335 -3.3413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9530 -1.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1683 -1.8882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1245 -0.8263 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5114 -0.2742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9091 -0.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0807 0.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5222 -1.1234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7268 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1137 0.0229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5552 -1.3361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3291 -0.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7079 -1.4097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4798 -3.8308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2154 -0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5009 -1.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9298 -1.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9298 -1.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5009 -4.4197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2136 -4.8322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2136 -5.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5009 -6.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2154 -5.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2154 -4.8322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6443 -0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3980 -1.0427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9500 -0.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5375 0.2849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7306 0.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7705 -0.5158 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1830 -1.2303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9899 -1.0588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0761 -0.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3225 0.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8474 -1.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0269 -2.0702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3323 -2.6514 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9968 -3.4051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1528 -2.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6378 -3.2326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4884 -1.8115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1718 -3.4051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7593 -4.1196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7593 -2.6906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9343 -4.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3580 0.1986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7448 -1.9369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 5 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 2 9 2 0 0 0 0 3 7 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 11 14 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 14 15 1 0 0 0 0 14 18 2 0 0 0 0 19 16 1 6 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 6 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 27 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 32 34 1 0 0 0 0 26 35 1 1 0 0 0 19 36 1 1 0 0 0 37 38 1 0 0 0 0 39 40 1 0 0 0 0 37 40 2 0 0 0 0 6 39 2 0 0 0 0 38 1 2 0 0 0 0 1 6 1 0 0 0 0 4 41 1 1 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 41 42 2 0 0 0 0 41 46 1 0 0 0 0 40 47 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 47 48 1 0 0 0 0 47 51 2 0 0 0 0 52 49 1 6 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 52 53 1 0 0 0 0 52 56 1 0 0 0 0 53 57 1 0 0 0 0 57 58 2 0 0 0 0 57 59 1 0 0 0 0 59 60 1 0 0 0 0 59 61 1 6 0 0 0 61 62 1 0 0 0 0 61 63 1 0 0 0 0 60 64 1 0 0 0 0 64 65 1 0 0 0 0 64 66 2 0 0 0 0 65 67 1 0 0 0 0 52 68 1 1 0 0 0 59 69 1 1 0 0 0 M END " inhibits NS5A protein of hepatitis C virus f 26 19 4 0 0 4 13 NA 16 4 InChI=1S/C49H55N9O7/c1-27(2)41(54-48(61)63-5)45(59)56-20-10-14-37(56)43-50-25-34(52-43)30-17-19-36-32(22-30)23-39-33-18-16-31(24-40(33)65-47(58(36)39)29-12-8-7-9-13-29)35-26-51-44(53-35)38-15-11-21-57(38)46(60)42(28(3)4)55-49(62)64-6/h7-9,12-13,16-19,22-28,37-38,41-42,47H,10-11,14-15,20-21H2,1-6H3,(H,50,52)(H,51,53)(H,54,61)(H,55,62)/t37-,38-,41-,42-,47-/m0/s1 COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C1=NC(=CN1)C1=CC2=C(C=C1)N1[C@@H](OC3=CC(=CC=C3C1=C2)C1=CNC(=N1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C)C1=CC=CC=C1 54 1 BVAZQCUMNICBAQ-PZHYSIFUSA-N ONP 5494 C26H24N8O2 480.532 5389 5.19 -5.08 937263-43-9 110.85 1 tucatinib 2 -tinib " -INDIGO-05102006422D 36 41 0 0 0 0 0 0 0 0999 V2000 -1.8750 2.6777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5895 2.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5895 1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8750 1.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1605 1.4402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1605 2.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3040 1.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0184 1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0184 2.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3040 2.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7329 1.0277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4474 1.4401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8750 0.2027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1605 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1605 -1.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4460 -1.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2684 -1.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2684 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4460 0.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9829 -1.4473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6974 -1.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4118 -1.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1264 -1.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1264 -0.2098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4119 0.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6974 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9829 0.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5834 1.0096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4039 1.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7394 0.3422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2320 1.1852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7169 1.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2320 2.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4474 2.2651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3580 2.3718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4088 1.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 2 10 1 0 0 0 0 3 7 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 21 22 1 0 0 0 0 21 26 2 0 0 0 0 18 27 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 24 30 1 0 0 0 0 25 28 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 12 1 0 0 0 0 31 12 2 0 0 0 0 32 35 1 0 0 0 0 32 36 1 0 0 0 0 M END " Tucatinib is a tyrosine kinase inhibitor of HER2. In vitro, tucatinib inhibits phosphorylation of HER2 and HER3, resulting in inhibition of downstream MAPK and AKT signaling and cell proliferation, and showed anti-tumor activity in HER2 expressing tumor cells. In vivo, tucatinib inhibited the growth of HER2 expressing tumors. The combination of tucatinib and trastuzumab showed increased anti-tumor activity in vitro and in vivo compared to either drug alone f 20 5 1 0 0 1 5 NA 10 2 InChI=1S/C26H24N8O2/c1-16-10-17(5-7-22(16)36-19-8-9-34-23(12-19)28-15-30-34)31-24-20-11-18(4-6-21(20)27-14-29-24)32-25-33-26(2,3)13-35-25/h4-12,14-15H,13H2,1-3H3,(H,32,33)(H,27,29,31) CC1=CC(NC2=NC=NC3=C2C=C(NC2=NC(C)(C)CO2)C=C3)=CC=C1OC1=CC2=NC=NN2C=C1 33 1 SDEAXTCZPQIFQM-UHFFFAOYSA-N ONP 5495 C24H27F2N5O4 487.508 5390 2.93 -3.53 1513857-77-6 83.16 0 pemigatinib 3 -tinib " -INDIGO-05102006422D 35 39 0 0 0 0 0 0 0 0999 V2000 -1.7634 -0.9161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4778 -1.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4778 -2.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7634 -2.5661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0489 -2.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0489 -1.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7634 -0.0910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0489 0.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3344 -0.0910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3344 -0.9161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2624 -2.4085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7474 -1.7411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2625 -1.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3800 0.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0489 1.1465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4779 0.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1923 -0.0910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5724 -1.7411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9849 -1.0266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5724 -0.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9849 0.4023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8099 0.4023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2224 -0.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8099 -1.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0945 -0.0910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8090 0.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8090 1.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0945 1.5590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3800 1.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0945 -0.9160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3344 1.5590 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0945 2.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5234 -0.0910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2379 0.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8090 2.7965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 1 7 1 0 0 0 0 6 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 2 13 1 0 0 0 0 3 11 1 0 0 0 0 9 14 1 0 0 0 0 8 15 2 0 0 0 0 7 16 1 0 0 0 0 16 17 1 0 0 0 0 12 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 14 25 1 0 0 0 0 14 29 2 0 0 0 0 25 30 1 0 0 0 0 29 31 1 0 0 0 0 28 32 1 0 0 0 0 26 33 1 0 0 0 0 33 34 1 0 0 0 0 32 35 1 0 0 0 0 M END " Pemigatinib inhibited FGFR1-3 phosphorylation and signaling and decreased cell viability in cancer cell lines with activating FGFR amplifications and fusions that resulted in constitutive activation of FGFR signaling. f 13 10 1 0 2 1 6 NA 9 1 InChI=1S/C24H27F2N5O4/c1-4-30-21-14(11-27-23-16(21)9-15(28-23)13-29-5-7-35-8-6-29)12-31(24(30)32)22-19(25)17(33-2)10-18(34-3)20(22)26/h9-11H,4-8,12-13H2,1-3H3,(H,27,28) CCN1C(=O)N(CC2=CN=C3NC(CN4CCOCC4)=CC3=C12)C1=C(F)C(OC)=CC(OC)=C1F 26 1 HCDMJFOHIXMBOV-UHFFFAOYSA-N ONP 4510 4755 746637-33-2 technetium Tc 99m tilmanocept Tilmanocept is a receptor-targeted radiopharmaceutical that is designed to rapidly transit lymphatic vessels; it biotargets, accumulates, and is retained in primary, key predictive, draining lymph nodes (sentinel lymphnodes). The drug substance, tilmanocept, specifically binds to mannose binding receptor proteins (CD206) that reside on the surface of macrophages and dendritic cells. Macrophages are present in high concentrations in lymph nodes. f NA 5200 C27H23F2N3O7S 571.55 5301 2.16 -4.14 1985606-14-1 97.85 1 baloxavir marboxil 4 -vir " -INDIGO-03252019372D 42 47 0 0 0 0 0 0 0 0999 V2000 -0.4750 2.2471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4791 1.4221 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1633 0.9046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9685 1.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3302 1.8256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9759 2.5707 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1726 2.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0839 0.1174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4742 -0.4901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2794 -0.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5266 0.4765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2415 2.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3604 3.3687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7128 3.8799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0536 3.5747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2242 1.0679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3318 0.6560 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 -0.9182 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9387 1.4804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6531 1.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6531 0.2429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9387 -0.1697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2242 0.2429 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9387 -0.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2242 -1.4072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5097 -0.9947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5097 -0.1697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6531 2.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3676 2.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3676 1.4804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9387 2.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0821 2.7179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0821 1.0679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3676 -0.1696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7965 1.4804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5110 1.0679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2255 1.4804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9400 1.0679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2255 2.3054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6544 1.4804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1710 1.8715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5097 0.6554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 3 8 2 0 0 0 0 4 11 2 0 0 0 0 4 3 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 7 15 2 0 0 0 0 1 12 2 0 0 0 0 7 1 1 0 0 0 0 2 16 1 0 0 0 0 11 17 1 0 0 0 0 10 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 16 1 0 0 0 0 19 16 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 22 24 1 0 0 0 0 23 27 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 28 31 2 0 0 0 0 19 31 1 0 0 0 0 30 20 2 0 0 0 0 29 32 2 0 0 0 0 30 33 1 0 0 0 0 21 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 2 0 0 0 0 38 40 1 0 0 0 0 2 41 1 1 0 0 0 23 42 1 1 0 0 0 M END " Baloxavir marboxil is a prodrug that is converted by hydrolysis to baloxavir, the active form that exerts anti-influenza virus activity. Baloxavir inhibits the endonuclease activity of the polymerase acidic (PA) protein, an influenza virus-specific enzyme in the viral RNA polymerase complex required for viral gene transcription, resulting in inhibition of influenza virus replication. The 50% inhibitory concentration (IC50) of baloxavir was 1.4 to 3.1 nM (n=4) for influenza A viruses and 4.5 to 8.9 nM (n=3) for influenza B viruses in a PA endonuclease assay. Viruses with reduced susceptibility to baloxavir have amino acid substitutions in the PA protein. It was investigated as a potential treatment during the early stages of the COVID-19 pandemic but in vitro antiviral activity against SARS-CoV-2 was not confirmed. f 12 8 7 0 2 3 6 NA 10 0 InChI=1S/C27H23F2N3O7S/c1-36-27(35)39-14-38-25-19(33)8-9-31-24(25)26(34)30-10-11-37-12-21(30)32(31)23-15-6-7-18(28)22(29)17(15)13-40-20-5-3-2-4-16(20)23/h2-9,21,23H,10-14H2,1H3/t21-,23+/m1/s1 COC(=O)OCOC1=C2N(C=CC1=O)N([C@@H]1COCCN1C2=O)[C@H]1C2=CC=C(F)C(F)=C2CSC2=CC=CC=C12 36 3 RZVPBGBYGMDSBG-GGAORHGYSA-N ONP 5767 C31H31F2N5O3 559.618 5461 5.9 -4.48 2296729-00-3 98.99 1 sotorasib " -INDIGO-04142215222D 41 45 0 0 0 0 0 0 0 0999 V2000 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3428 -1.8076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9513 -3.2287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 14 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 10 22 1 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 1 0 0 0 0 24 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 6 28 1 0 0 0 0 22 28 4 0 0 0 0 26 29 1 0 0 0 0 29 30 4 0 0 0 0 30 31 1 0 0 0 0 30 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 29 35 4 0 0 0 0 35 36 1 0 0 0 0 5 37 4 0 0 0 0 37 38 1 0 0 0 0 37 39 4 0 0 0 0 39 40 4 0 0 0 0 40 41 4 0 0 0 0 4 41 4 0 0 0 0 M END " Sotorasib is an inhibitor of KRASG12C, a tumor-restricted, mutant-oncogenic form of the RAS GTPase, KRAS. Sotorasib forms an irreversible, covalent bond with the unique cysteine of KRASG12C, locking the protein in an inactive state that prevents downstream signaling without affecting wild-type KRAS. Sotorasib blocked KRAS signaling, inhibited cell growth, and promoted apoptosis only in KRAS G12C tumor cell lines. Sotorasib inhibited KRASG12C in vitro and in vivo with minimal detectable off-target activity. In mouse tumor xenograft models sotorasib-treatment led to tumor regressions and prolonged survival and was associated with anti-tumor immunity in KRAS G12C models. f 16 9 5 0 2 3 3 NA 9 1 InChI=1S/C30H30F2N6O3/c1-6-23(40)36-12-13-37(18(5)15-36)28-19-14-21(32)26(24-20(31)8-7-9-22(24)39)34-29(19)38(30(41)35-28)27-17(4)10-11-33-25(27)16(2)3/h6-11,14,16,18,39H,1,12-13,15H2,2-5H3 CC(C)C1=C(N2C(=O)N=C(N3CCN(CC3C)C(=O)C=C)C3=CC(F)=C(N=C23)C2=C(F)C=CC=C2O)C(C)=CC=N1 33 NXQKSXLFSAEQCZ-UHFFFAOYSA-N ONP 5768 C44H67N5O4 730.051 5462 6.03 -6.32 1207753-03-4 125.38 2 ibrexafungerp " -INDIGO-07192114522D 53 59 0 0 1 0 0 0 0 0999 V2000 6.0808 -0.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1347 0.3750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8746 0.7399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9284 1.5632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5606 0.2817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4487 0.8332 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1165 0.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2964 -0.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8085 0.6534 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9884 0.5635 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6562 -0.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8054 -0.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3483 0.3837 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4749 -0.3032 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2707 -0.5206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9872 -0.1116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2046 0.6843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6804 1.1389 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5005 1.2288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8327 1.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6528 2.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1407 1.4086 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9608 1.4985 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2930 2.2537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8050 2.9189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1130 2.3436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4729 2.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9998 1.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2833 1.2091 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0659 0.4133 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7526 0.3096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2516 0.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0700 0.8629 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1737 1.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8885 0.7592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7070 0.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9922 1.5776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7848 -0.0593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9664 0.0444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3687 1.7146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3431 2.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1195 2.8183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6249 2.1663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1609 1.4841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3390 3.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2783 3.8259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9605 4.2898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7034 3.9310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7641 3.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0819 2.6443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0305 -0.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4763 -0.1018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0191 1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 6 2 1 1 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 1 0 0 0 11 12 1 0 0 0 0 13 12 1 1 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 17 1 1 0 0 0 13 18 1 0 0 0 0 18 19 1 0 0 0 0 10 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 9 22 1 0 0 0 0 22 23 1 0 0 0 0 6 23 1 0 0 0 0 23 24 1 6 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 22 27 1 6 0 0 0 18 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 14 30 1 0 0 0 0 30 31 1 1 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 1 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 33 39 1 1 0 0 0 29 40 1 6 0 0 0 40 41 4 0 0 0 0 41 42 4 0 0 0 0 42 43 4 0 0 0 0 43 44 4 0 0 0 0 40 44 4 0 0 0 0 41 45 1 0 0 0 0 45 46 4 0 0 0 0 46 47 4 0 0 0 0 47 48 4 0 0 0 0 48 49 4 0 0 0 0 49 50 4 0 0 0 0 45 50 4 0 0 0 0 14 51 1 6 0 0 0 9 52 1 1 0 0 0 6 53 1 6 0 0 0 M END " Ibrexafungerp, a triterpenoid antifungal agent, inhibits glucan synthase, an enzyme involved in the formation of 1,3-beta-D-glucan, an essential component of the fungal cell wall. Ibrexafungerp has concentration-dependent fungicidal activity against Candida species as measured by time kill studies. Ibrexafungerp retains in vitro antifungal activity when tested at pH 4.5 (the normal vaginal pH). f 7 34 3 0 0 1 9 NA 9 2 InChI=1S/C44H67N5O4/c1-27(2)28(3)39(7)18-19-41(9)30-12-13-33-40(8)23-52-25-44(33,31(30)14-17-42(41,10)34(39)37(50)51)22-32(35(40)53-24-43(11,45)38(4,5)6)49-36(47-26-48-49)29-15-20-46-21-16-29/h14-16,20-21,26-28,30,32-35H,12-13,17-19,22-25,45H2,1-11H3,(H,50,51)/t28-,30+,32-,33+,34-,35+,39-,40-,41-,42+,43+,44+/m1/s1 C[C@H](C(C)C)[C@]1(CC[C@@]2([C@H]3CC[C@H]4[C@]5(COC[C@]4(C3=CC[C@]2([C@@H]1C(=O)O)C)C[C@H]([C@@H]5OC[C@@](C)(C(C)(C)C)N)N6C(=NC=N6)C7=CC=NC=C7)C)C)C 38 BODYFEUFKHPRCK-ZCZMVWJSSA-N ONP 4730 4957 380610-27-5 pertuzumab 1 -zumab a humanized HER-2 monoclonal antibody; prevents ERBB2 receptor protein from binding (dimerizing) to other receptors in the HER family f NA 1 5201 C21H19FN6O2 406.421 5302 2.07 -3.57 1454846-35-5 110.06 0 lorlatinib 2 -tinib " -INDIGO-03252019372D 30 33 0 0 0 0 0 0 0 0999 V2000 -8.5714 4.5527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2859 4.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2859 3.3152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5714 2.9027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8570 3.3152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8570 4.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0004 2.9027 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.1425 2.9027 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1425 2.0777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4280 3.3152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4280 1.6652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7135 2.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4280 0.8402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7135 0.4276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9991 0.8402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9991 1.6652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2846 2.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5576 3.1972 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3278 2.9015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4877 1.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0384 2.5560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1425 4.5527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1425 5.3777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2271 4.0955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5573 4.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3908 3.2756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1425 0.4277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1132 1.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2145 2.5992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7386 0.3940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 1 0 0 0 9 11 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 12 16 2 0 0 0 0 12 11 1 0 0 0 0 11 13 2 0 0 0 0 16 17 1 0 0 0 0 18 19 2 0 0 0 0 20 21 1 0 0 0 0 18 21 1 0 0 0 0 19 17 1 0 0 0 0 17 20 2 0 0 0 0 6 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 19 26 1 0 0 0 0 13 27 1 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 28 30 3 0 0 0 0 M END " Lorlatinib is a kinase inhibitor with in vitro activity against ALK and ROS1 as well as TYK1, FER, FPS, TRKA, TRKB, TRKC, FAK, FAK2, and ACK. Lorlatinib demonstrated in vitro activity against multiple mutant forms of the ALK enzyme, including some mutations detected in tumors at the time of disease progression on crizotinib and other ALK inhibitors. f 14 5 1 1 1 1 0 NA 8 1 InChI=1S/C21H19FN6O2/c1-11-15-7-13(22)4-5-14(15)21(29)27(2)10-16-19(17(8-23)28(3)26-16)12-6-18(30-11)20(24)25-9-12/h4-7,9,11H,10H2,1-3H3,(H2,24,25)/t11-/m1/s1 C[C@H]1OC2=C(N)N=CC(=C2)C2=C(C#N)N(C)N=C2CN(C)C(=O)C2=CC=C(F)C=C12 24 1 IIXWYSCJSQVBQM-LLVKDONJSA-N ONP 4959 C21H43N5O7 477.603 5171 -2.1 -1.57 59711-96-5 199.73 2 etimicin " -INDIGO-08151712072D 34 36 0 0 0 0 0 0 0 0999 V2000 -7.3955 -1.5321 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.1100 -1.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1100 -2.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3955 -3.1822 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6811 -2.7697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6811 -1.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9666 -1.5321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2521 -1.9446 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5377 -1.5321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2521 -2.7697 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5377 -3.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8232 -2.7697 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8232 -1.9446 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1087 -1.5321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1087 -0.0810 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3942 0.3315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3942 1.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1087 1.5691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8232 1.1566 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8232 0.3315 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5376 1.5691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2521 1.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6921 2.1524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5253 2.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5377 -0.0809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1087 -3.1822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3943 -2.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6798 -3.1821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5377 -0.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9666 -3.1822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3955 -0.7071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3955 -4.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1100 -4.4197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8232 -0.4935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 7 1 1 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 9 13 1 0 0 0 0 9 8 1 0 0 0 0 8 10 1 0 0 0 0 13 14 1 1 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 19 21 1 1 0 0 0 21 22 1 0 0 0 0 18 23 1 1 0 0 0 18 24 1 6 0 0 0 20 25 1 6 0 0 0 12 26 1 6 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 9 29 1 6 0 0 0 10 30 1 6 0 0 0 1 31 1 1 0 0 0 4 32 1 6 0 0 0 32 33 1 0 0 0 0 15 34 1 1 0 0 0 M END " f 0 21 0 0 0 0 8 NA 12 8 InChI=1S/C21H43N5O7/c1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)14(27)17(13)33-20-15(28)18(25-3)21(2,29)9-30-20/h10-20,25-29H,4-9,22-24H2,1-3H3/t10-,11+,12-,13+,14-,15+,16+,17-,18+,19?,20+,21-/m0/s1 CCN[C@@H]1C[C@H](N)[C@@H](OC2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O 12 NZGMVSJQULXLHF-NORJTPJDSA-N 4511 C9H12N4O3Zn 289.6 4756 107667-60-7 polaprezinc stimulates bone growth f NA 4410 C26H29MgNO10 539.82 4662 64425-90-7 choline magnesium trisalicylate 1 f NA 1 5021 5228 1219013-68-9 simoctocog alfa -octocog Simoctocog alfa (human coagulation factor VIII (rDNA)) is a purified protein that has 1440 amino acids. The amino acid sequence is comparable to the 90 + 80 kDa form of human plasma factor VIII (i.e. B-domain deleted). Simoctocog alfa is produced by recombinant DNA technology in genetical human embryonic kidney (HEK) 293F cells. f NA 4940 C26H44O4 420.634 5155 5.36 -4.58 459789-99-2 77.76 1 obeticholic acid 2 " -INDIGO-08151712072D 38 41 0 0 0 0 0 0 0 0999 V2000 -9.7232 -1.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4377 -2.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4377 -3.1232 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.7232 -3.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0087 -3.1232 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.0087 -2.2982 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.2943 -1.8857 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.2943 -3.5357 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.5798 -3.1232 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.5798 -2.2982 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.5798 -0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2943 -1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8654 -1.8857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8654 -1.0607 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0808 -2.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5958 -1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0807 -0.8058 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8257 -0.0212 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3778 0.5919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0188 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4668 -0.4628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6598 -0.2913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6122 0.7757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1078 -0.9044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4048 0.4933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8654 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0087 -1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1522 -3.5357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4377 -3.9482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0087 -3.9482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2943 -4.3607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5798 -4.7732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5798 -3.9482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5798 -1.4732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8653 -3.5357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8654 -2.7107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2838 -0.5923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2943 -2.7107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 5 8 1 0 0 0 0 7 6 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 11 14 1 0 0 0 0 12 7 1 0 0 0 0 10 13 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 6 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 18 23 1 1 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 14 26 1 1 0 0 0 6 27 1 1 0 0 0 3 28 1 6 0 0 0 3 29 1 1 0 0 0 5 30 1 1 0 0 0 8 31 1 6 0 0 0 31 32 1 0 0 0 0 8 33 1 1 0 0 0 10 34 1 1 0 0 0 9 35 1 6 0 0 0 13 36 1 6 0 0 0 17 37 1 6 0 0 0 7 38 1 6 0 0 0 M END " obeticholic acid is an agonist for FXR, a nuclear receptor expressed in the liver and intestine f 0 25 1 0 0 1 5 NA 4 3 InChI=1S/C26H44O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h15-21,23-24,27,30H,5-14H2,1-4H3,(H,28,29)/t15-,16-,17-,18-,19+,20+,21+,23+,24-,25-,26-/m1/s1 CC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@H]([C@H](C)CCC(O)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H](O)C[C@@H]12 20 1 ZXERDUOLZKYMJM-ZWECCWDJSA-N ONP 4861 C38H50N6O9S 766.91 5081 6.19 -4.85 1350514-68-9 195.22 3 grazoprevir -previr " -INDIGO-08151712072D 60 66 0 0 0 0 0 0 0 0999 V2000 -0.8030 2.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5189 2.5516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7769 1.2947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0930 1.7214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0900 2.5464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2319 2.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9478 2.5567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6608 2.9718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3768 2.5619 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3798 1.7369 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6668 1.3218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6698 0.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9568 0.0818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9598 -0.7432 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2468 -1.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5309 -0.6999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 1.3063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3360 1.7162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3390 2.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6260 2.9563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0489 1.3012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7649 1.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7679 2.5361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0549 2.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4779 1.2960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3857 0.0869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5241 -1.1231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0927 2.1520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6743 -0.3307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1804 -1.9064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2386 -0.7106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9366 -1.9064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3768 3.3869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3798 0.9119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7336 -0.9142 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2842 -0.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8034 0.4188 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5736 0.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0217 0.6824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7336 -1.7392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0191 -1.3267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6954 -0.9142 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0191 -2.1517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4099 -1.3267 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1243 -0.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8388 -1.3267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1243 -0.0892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6954 -1.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4099 -2.1517 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5533 -0.9142 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2677 -1.3267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1408 -0.1997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9658 -0.1997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6802 -2.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0927 -1.3267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1918 1.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4099 -2.9767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1243 -2.5642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1243 -3.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2468 -1.7846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 5 1 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 8 1 1 0 0 0 9 10 1 0 0 0 0 10 11 1 6 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 4 17 2 0 0 0 0 18 19 2 0 0 0 0 20 5 2 0 0 0 0 18 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 19 1 0 0 0 0 22 25 1 0 0 0 0 12 26 2 0 0 0 0 14 27 1 6 0 0 0 9 28 1 0 0 0 0 28 10 1 0 0 0 0 14 29 1 1 0 0 0 27 30 1 0 0 0 0 27 31 1 0 0 0 0 27 32 1 0 0 0 0 9 33 1 6 0 0 0 10 34 1 1 0 0 0 20 19 1 0 0 0 0 17 18 1 0 0 0 0 5 4 1 0 0 0 0 16 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 16 1 0 0 0 0 37 3 1 6 0 0 0 37 39 1 1 0 0 0 35 40 1 6 0 0 0 35 41 1 1 0 0 0 41 42 1 0 0 0 0 41 43 2 0 0 0 0 44 42 1 1 0 0 0 44 45 1 6 0 0 0 45 46 1 0 0 0 0 45 47 2 0 0 0 0 44 48 1 0 0 0 0 48 49 1 0 0 0 0 49 44 1 0 0 0 0 46 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 2 0 0 0 0 50 53 2 0 0 0 0 51 54 1 0 0 0 0 54 55 1 0 0 0 0 55 51 1 0 0 0 0 25 56 1 0 0 0 0 49 57 1 1 0 0 0 49 58 1 6 0 0 0 58 59 2 0 0 0 0 15 60 2 0 0 0 0 M END " has antiviral activity f 8 24 6 0 0 4 7 NA 15 3 InChI=1S/C38H50N6O9S/c1-6-22-19-38(22,35(47)43-54(49,50)25-13-14-25)42-32(45)29-18-24-20-44(29)34(46)31(37(2,3)4)41-36(48)53-30-16-21(30)10-8-7-9-11-27-33(52-24)40-28-17-23(51-5)12-15-26(28)39-27/h6,12,15,17,21-22,24-25,29-31H,1,7-11,13-14,16,18-20H2,2-5H3,(H,41,48)(H,42,45)(H,43,47)/t21-,22-,24-,29+,30-,31-,38-/m1/s1 COC1=CC2=C(C=C1)N=C1CCCCC[C@@H]3C[C@H]3OC(=O)N[C@H](C(=O)N3C[C@@H](C[C@H]3C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3CC3)OC1=N2)C(C)(C)C 42 OBMNJSNZOWALQB-NCQNOWPTSA-N ONP 4766 C29H42HgN2O9 763.252 4992 60064-28-0 131.39 merethoxylline procaine f NA 5204 C21H22N6O 374.448 5304 2.27 -3.9 1095173-27-5 96.84 0 glasdegib 2 -degib " -INDIGO-03252019372D 28 31 0 0 0 0 0 0 0 0999 V2000 0.2232 0.9589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4913 0.5464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4913 -0.2786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2232 -0.6911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9377 -0.2786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9377 0.5464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6522 -0.6911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3666 -0.2786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0811 -0.6911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3666 0.5464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7956 -0.2786 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5100 0.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7956 0.5465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5100 -0.6911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2245 -0.2786 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2245 0.5465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9390 0.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9390 -0.6911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2447 -0.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8322 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2447 -2.3975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0697 -2.3975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4822 -1.6831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0697 -0.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0252 -1.5115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6926 -0.3555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2057 0.9589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9202 1.3714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 11 9 1 6 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 12 16 1 0 0 0 0 13 11 1 0 0 0 0 11 14 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 1 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 19 24 1 0 0 0 0 19 26 1 0 0 0 0 20 25 1 0 0 0 0 25 18 1 0 0 0 0 18 26 2 0 0 0 0 19 20 2 0 0 0 0 21 22 2 0 0 0 0 23 24 2 0 0 0 0 2 27 1 0 0 0 0 27 28 3 0 0 0 0 M END " Glasdegib is an inhibitor of the Hedgehog pathway. Glasdegib binds to and inhibits Smoothened, a transmembrane protein involved in hedgehog signal transduction. f 13 6 1 1 0 1 3 NA 7 3 InChI=1S/C21H22N6O/c1-27-11-10-16(24-21(28)23-15-8-6-14(13-22)7-9-15)12-19(27)20-25-17-4-2-3-5-18(17)26-20/h2-9,16,19H,10-12H2,1H3,(H,25,26)(H2,23,24,28)/t16-,19-/m1/s1 CN1CC[C@H](C[C@@H]1C1=NC2=C(N1)C=CC=C2)NC(=O)NC1=CC=C(C=C1)C#N 24 1 SFNSLLSYNZWZQG-VQIMIIECSA-N ONP 5206 C21H22F2N6O2 428.444 5305 2.7 -3.26 1223403-58-4 86 0 larotrectinib 6 -tinib " -INDIGO-03252019372D 31 35 0 0 0 0 0 0 0 0999 V2000 -2.8125 5.2447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5270 4.8322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5270 4.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8125 3.5946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0980 4.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0980 4.8322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3135 3.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8285 4.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3134 5.0870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2414 3.5946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9089 4.0796 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5763 3.5946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3214 2.8101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4964 2.8101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9089 4.9046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9089 6.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6233 6.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6233 5.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1944 5.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1944 6.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4799 6.5546 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.3378 4.9046 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9779 2.9985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1529 2.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2596 2.2840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2596 3.7130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6721 4.9825 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0047 4.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0846 3.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3395 4.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6721 5.8075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 5 7 2 0 0 0 0 6 9 1 0 0 0 0 3 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 10 1 0 0 0 0 11 10 1 0 0 0 0 11 15 1 6 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 19 20 1 0 0 0 0 16 20 2 0 0 0 0 18 15 1 0 0 0 0 15 19 2 0 0 0 0 20 21 1 0 0 0 0 18 22 1 0 0 0 0 7 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 27 30 1 0 0 0 0 28 26 1 0 0 0 0 26 29 1 0 0 0 0 27 31 1 1 0 0 0 M END " Larotrectinib is an inhibitor of the tropomyosin receptor kinases (TRK), TRKA, TRKB, and TRKC. In a broad panel of purified enzyme assays, larotrectinib inhibited TRKA, TRKB, and TRKC with IC50 values between 5-11 nM. One other kinase TNK2 was inhibited at approximately 100-fold higher concentration. TRKA, B, and C are encoded by the genes NTRK1, NTRK2, and NTRK3.Chromosomal rearrangements involving in-frame fusions of these genes with various partners can result in constitutively-activated chimeric TRK fusion proteins that can act as an oncogenic driver, promoting cell proliferation and survival in tumor cell lines. f 12 8 1 0 2 1 3 NA 8 2 InChI=1S/C21H22F2N6O2/c22-13-3-4-16(23)15(10-13)18-2-1-7-28(18)19-6-9-29-20(26-19)17(11-24-29)25-21(31)27-8-5-14(30)12-27/h3-4,6,9-11,14,18,30H,1-2,5,7-8,12H2,(H,25,31)/t14-,18+/m0/s1 O[C@H]1CCN(C1)C(=O)NC1=C2N=C(C=CN2N=C1)N1CCC[C@@H]1C1=CC(F)=CC=C1F 27 2 NYNZQNWKBKUAII-KBXCAEBGSA-N ONP 4844 C15H17ClN2O2 292.76 5064 3.43 -3.69 38083-17-9 44.12 0 climbazole " -INDIGO-09071710092D 20 21 0 0 0 0 0 0 0 0999 V2000 -5.1563 -0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8707 -0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8707 -1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1563 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4418 -1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4418 -0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5852 -1.9741 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.7273 -0.3241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0128 -0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0128 -1.5616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6803 -2.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4254 -2.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6004 -2.8311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3454 -2.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2984 -0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5839 -0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2984 0.5009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8694 -0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5839 -1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8694 -1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 9 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 M END " Climbazole is a conazole fungicide. It is also use in shampoo and cleaner as an anti-dandruff agents and anti-bacteria agent. t 9 6 1 0 1 1 6 NA 4 0 InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3 CC(C)(C)C(=O)C(OC1=CC=C(Cl)C=C1)N1C=CN=C1 12 OWEGWHBOCFMBLP-UHFFFAOYSA-N 3955 O2 31.998 4235 7782-44-7 34.14 oxygen 1134 " -INDIGO-08151712082D 2 1 0 0 0 0 0 0 0 0999 V2000 -2.0330 -0.5598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2080 -0.5598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 M END " An element with atomic symbol O, atomic number 8, and atomic weight [15.99903; 15.99977]. It is the most abundant element on earth and essential for respiration. f 0 0 0 0 0 0 0 NA 2 0 InChI=1S/O2/c1-2 O=O 1 1111 MYMOFIZGZYHOMD-UHFFFAOYSA-N 4845 C26H34O4 410.554 5065 5.53 -5.16 23454-33-3 52.6 1 trenbolone hexahydrobenzylcarbonate " -INDIGO-08151712072D 32 36 0 0 0 0 0 0 0 0999 V2000 -4.9205 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6350 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6350 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9205 -2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2061 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2061 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4916 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4916 -2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7771 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7771 -1.0312 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7771 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4916 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0627 -0.6187 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0627 0.2063 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2781 -0.8737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7932 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2780 0.4612 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3495 -2.2688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7771 -0.2062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0627 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0231 1.2458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0627 -1.4437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1981 1.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2144 1.9603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2144 0.5313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0394 0.5313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4519 -0.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0394 -0.8976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4520 -1.6121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2770 -1.6121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6894 -0.8977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2769 -0.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 5 8 1 0 0 0 0 7 6 2 0 0 0 0 11 12 2 0 0 0 0 13 14 1 0 0 0 0 11 14 1 0 0 0 0 12 7 1 0 0 0 0 10 13 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 3 18 2 0 0 0 0 10 19 1 1 0 0 0 14 20 1 1 0 0 0 17 21 1 1 0 0 0 13 22 1 6 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 27 28 1 0 0 0 0 27 32 1 0 0 0 0 M END " f 0 18 8 0 0 2 5 NA 4 0 InChI=1S/C26H34O4/c1-26-14-13-21-20-10-8-19(27)15-18(20)7-9-22(21)23(26)11-12-24(26)30-25(28)29-16-17-5-3-2-4-6-17/h13-15,17,22-24H,2-12,16H2,1H3/t22-,23+,24+,26+/m1/s1 C[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)OCC1CCCCC1 28 GQJSFWYQKNQCIK-APFRJGHOSA-N 4846 5066 191588-94-0 tenecteplase 1 -ase A tissue plasminogen activator enzyme that acts as a fibrinolytic agent; it is used for the dissolution of blood clots, such as those that occur in acute MYOCARDIAL INFARCTION. f NA 1 4847 C14H19BCl2N2O4 361.03 5067 1.1 -4.47 1072833-77-2 98.66 0 ixazomib 6 -zomib " -INDIGO-08151712072D 24 24 0 0 0 0 0 0 0 0999 V2000 -4.8027 -0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5171 -1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5171 -1.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8027 -2.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0882 -1.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0882 -1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2316 -0.5893 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.3737 -2.2393 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.3737 -0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3737 0.2357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6593 -1.0018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9448 -0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2303 -1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5159 -0.5893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2303 -1.8268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1986 -1.0018 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9131 -0.5893 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 0.1986 -1.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9131 -1.4143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9131 -2.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9131 -3.0643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6275 -1.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6276 -1.0018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9131 0.2357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 6 0 0 0 16 19 1 1 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 M END " an oral proteasome inhibitor with antineoplastic activity; MLN2238 is the biologically active form of MLN9708 f 6 6 2 0 2 2 7 NA 6 4 InChI=1S/C14H19BCl2N2O4/c1-8(2)5-12(15(22)23)19-13(20)7-18-14(21)10-6-9(16)3-4-11(10)17/h3-4,6,8,12,22-23H,5,7H2,1-2H3,(H,18,21)(H,19,20)/t12-/m0/s1 CC(C)C[C@H](NC(=O)CNC(=O)C1=C(Cl)C=CC(Cl)=C1)B(O)O 10 2 MXAYKZJJDUDWDS-LBPRGKRZSA-N ONP 4848 C11H20N2O2 212.293 5068 1.01 -0.66 357336-20-0 63.4 0 brivaracetam 7 -racetam " -INDIGO-08151712072D 17 17 0 0 0 0 0 0 0 0999 V2000 -2.4872 1.2654 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8228 0.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2097 -0.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4952 0.3722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6667 1.1791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2959 -0.8608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7415 0.0366 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0741 0.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6796 0.1860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1603 1.3420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9551 -0.7603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1582 -0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6387 -0.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4872 2.0904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2841 1.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8675 0.8955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6644 1.1091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 7 11 1 1 0 0 0 7 12 1 6 0 0 0 12 13 1 0 0 0 0 1 14 1 6 0 0 0 1 15 1 1 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 M END " Brivaracetam displays a high and selective affinity for synaptic vesicle protein 2A (SV2A) in the brain, which may contribute to the anticonvulsant effect. f 0 9 2 0 0 2 5 NA 4 1 InChI=1S/C11H20N2O2/c1-3-5-8-6-10(14)13(7-8)9(4-2)11(12)15/h8-9H,3-7H2,1-2H3,(H2,12,15)/t8-,9+/m1/s1 CCC[C@H]1CN([C@@H](CC)C(N)=O)C(=O)C1 7 1 MSYKRHVOOPPJKU-BDAKNGLRSA-N ONP 4853 C19H30NO2 304.453 5073 -0.68 -6.7 7681-80-3 26.3 0 pentapiperium metilsulfate " -INDIGO-08151712072D 22 23 0 0 0 0 0 0 0 0999 V2000 -7.6312 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3457 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3457 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6312 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9168 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9168 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2023 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4878 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2023 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4878 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9168 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6312 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7734 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4878 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0589 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3444 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6299 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6299 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3444 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0589 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4164 2.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8049 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 13 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 M CHG 1 18 1 M END " f 6 12 1 0 0 1 6 NA 3 0 InChI=1S/C19H30NO2/c1-5-15(2)18(16-9-7-6-8-10-16)19(21)22-17-11-13-20(3,4)14-12-17/h6-10,15,17-18H,5,11-14H2,1-4H3/q+1 CCC(C)C(C(=O)OC1CC[N+](C)(C)CC1)C1=CC=CC=C1 12 WSWDKMFWJOALEW-UHFFFAOYSA-N 4825 C23H34O5 390.52 5045 3.19 -4.59 23930-37-2 80.67 0 alfadolone acetate -olone " -INDIGO-08151712072D 33 36 0 0 0 0 0 0 0 0999 V2000 -3.3589 -0.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0734 -0.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0734 -1.7679 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3589 -2.1804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6445 -1.7679 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6445 -0.9428 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9300 -0.5303 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9300 -2.1804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2155 -1.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2155 -0.9428 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2155 0.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9300 0.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5011 -0.5303 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5011 0.2947 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2835 -0.7853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7684 -0.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2836 0.5496 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5385 1.3342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0135 1.9473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3455 1.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9289 0.9223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6445 0.7072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7879 -2.1804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6445 -0.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6445 -2.5929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9300 -1.3553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2155 -0.1178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5011 1.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5011 -1.3553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0805 0.7631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7258 1.1358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3091 0.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9393 1.9327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 7 6 1 0 0 0 0 5 8 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 11 14 1 0 0 0 0 12 7 1 0 0 0 0 10 13 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 12 22 2 0 0 0 0 3 23 1 6 0 0 0 6 24 1 1 0 0 0 5 25 1 6 0 0 0 7 26 1 6 0 0 0 10 27 1 1 0 0 0 14 28 1 1 0 0 0 13 29 1 6 0 0 0 17 30 1 6 0 0 0 21 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 M END " a neuroactive steroid and general anesthetic f 0 20 3 0 0 3 4 NA 5 1 InChI=1S/C23H34O5/c1-13(24)28-12-20(27)18-7-6-17-16-5-4-14-10-15(25)8-9-22(14,2)21(16)19(26)11-23(17,18)3/h14-18,21,25H,4-12H2,1-3H3/t14-,15+,16-,17-,18+,21+,22-,23-/m0/s1 CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C 23 QRJOQYLXZPQQMX-FWROMSNXSA-N 4849 5069 1339940-90-7 susoctocog alfa -octocog a recombinant B-domain deleted porcine sequence Factor VIII, binds to von Willebrand factor f NA 4826 C21H21F3IN3O2 531.318 5046 5.11 -4.1 934660-93-2 64.6 2 cobimetinib 1 -metinib " -INDIGO-08151712072D 31 34 0 0 0 0 0 0 0 0999 V2000 -6.0402 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7546 0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7546 -0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0402 -0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3257 -0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3257 0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4691 0.7366 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -4.6112 -0.9134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8968 -0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1823 -0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4678 -0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4678 0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1823 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8968 0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1823 -1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0402 -1.7384 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6112 0.7366 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1823 1.5616 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.8967 -2.1509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4678 -2.1509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2543 -2.9478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4574 -2.7342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6709 -1.9373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2439 -3.5311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6605 -2.5207 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0771 -3.1041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7198 -2.8905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9333 -2.0936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3499 -1.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4470 -1.7238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6605 -3.3457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 4 16 1 0 0 0 0 14 17 1 0 0 0 0 13 18 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 20 21 1 0 0 0 0 23 20 1 0 0 0 0 22 24 1 0 0 0 0 25 22 1 6 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 25 26 1 0 0 0 0 25 30 1 0 0 0 0 25 31 1 1 0 0 0 M END " Cobimetinib is a reversible inhibitor of mitogen-activated protein kinase (MAPK)/extracellular signal regulated kinase 1 (MEK1) and MEK2. MEK proteins are upstream regulators of the extracellular signal-related kinase (ERK) pathway, which promotes cellular proliferation. BRAF V600E and K mutations result in constitutive activation of the BRAF pathway which includes MEK1 and MEK2. In mice implanted with tumor cell lines expressing BRAF V600E, cobimetinib inhibited tumor cell growth. f 12 8 1 0 4 1 4 NA 5 3 InChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2/t17-/m0/s1 OC1(CN(C1)C(=O)C1=C(NC2=CC=C(I)C=C2F)C(F)=C(F)C=C1)[C@@H]1CCCCN1 22 1 BSMCAPRUBJMWDF-KRWDZBQOSA-N ONP 3960 OZn 81.38 4240 -1.12 1314-13-2 17.07 zinc oxide 4219 " -INDIGO-08151712082D 2 1 0 0 0 0 0 0 0 0999 V2000 -0.9134 -0.6777 0.0000 Zn 0 0 0 0 0 0 0 0 0 0 0 0 -0.0884 -0.6777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 M END " A mild astringent and topical protectant with some antiseptic action. It is also used in bandages, pastes, ointments, dental cements, and as a sunblock. f 0 0 0 0 0 0 0 NA 1 0 InChI=1S/O.Zn O=[Zn] 1 3310 XLOMVQKBTHCTTD-UHFFFAOYSA-N 4827 C25H29NO4S 439.57 5047 5.87 -5.47 495399-09-2 60.69 1 saroglitazar -glitazar " -INDIGO-08151712072D 31 33 0 0 0 0 0 0 0 0999 V2000 9.4286 -3.8893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7141 -4.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7141 -5.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4286 -5.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1430 -5.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1430 -4.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8575 -5.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9996 -3.8893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2852 -4.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5707 -3.8893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8562 -4.3018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1025 -3.9663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5505 -4.5793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9630 -5.2938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7700 -5.1223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9310 -3.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5441 -2.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3725 -1.8003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5879 -1.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9748 -2.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1464 -2.9044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4164 -0.7383 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6317 -0.4834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3831 -5.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5720 -5.1268 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2865 -5.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5720 -4.3018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2864 -3.8893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2864 -3.0643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0009 -5.1268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2865 -6.3643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 16 17 1 0 0 0 0 16 21 2 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 15 24 1 0 0 0 0 7 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 6 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 26 30 1 0 0 0 0 26 31 2 0 0 0 0 M END " a PPARalpha and PPARgamma agonist f 16 8 1 0 0 1 11 NA 5 1 InChI=1S/C25H29NO4S/c1-4-29-24(25(27)28)17-19-6-10-21(11-7-19)30-16-15-26-18(2)5-14-23(26)20-8-12-22(31-3)13-9-20/h5-14,24H,4,15-17H2,1-3H3,(H,27,28)/t24-/m0/s1 CCO[C@@H](CC1=CC=C(OCCN2C(C)=CC=C2C2=CC=C(SC)C=C2)C=C1)C(O)=O 18 MRWFZSLZNUJVQW-DEOSSOPVSA-N 4828 C17H26ClNO 295.85 5048 4.82 -5.32 362665-56-3 12.47 0 pitolisant 2 " -INDIGO-08151712072D 20 21 0 0 0 0 0 0 0 0999 V2000 3.3884 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6739 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6739 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3884 -2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1029 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1029 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8173 -2.2688 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9595 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2450 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5305 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1840 -1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8984 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6129 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3274 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0418 -1.0313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7563 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4708 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4708 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7563 -2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0418 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 M END " Pitolisant is a potent, orally active histamine H3-receptor antagonist/inverse agonist which, via its blockade of histamine auto-receptors enhances the activity of brain histaminergic neurons, a major arousal system with widespread projections to the whole brain. Pitolisant also modulates various neurotransmitter systems, increasing acetylcholine, noradrenaline and dopamine release in the brain. f 6 11 0 0 1 0 8 NA 2 0 InChI=1S/C17H26ClNO/c18-17-9-7-16(8-10-17)6-4-14-20-15-5-13-19-11-2-1-3-12-19/h7-10H,1-6,11-15H2 ClC1=CC=C(CCCOCCCN2CCCCC2)C=C1 10 1 NNACHAUCXXVJSP-UHFFFAOYSA-N ONP 4802 C20H21F3N4O 390.41 5022 4.09 -3.34 167933-07-5 38.82 0 flibanserin 1 -anserin " -INDIGO-08151712072D 28 31 0 0 0 0 0 0 0 0999 V2000 1.4732 -1.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7587 -1.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7587 -2.6223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4732 -3.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1877 -2.6223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1877 -1.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0443 -1.3848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0443 -0.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6702 -0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3847 -0.5598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3847 -1.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6702 -1.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0992 -0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9022 -1.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9022 -0.5598 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6166 -1.7973 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6166 -0.9723 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8136 -0.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5281 -0.1473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6144 0.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4213 0.8447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8338 0.1302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2818 -0.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6763 1.6293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1243 2.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3173 2.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0624 1.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4533 -1.2898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 10 13 1 0 0 0 0 6 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 13 18 1 0 0 0 0 18 19 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 20 27 2 0 0 0 0 21 24 2 0 0 0 0 20 21 1 0 0 0 0 23 28 2 0 0 0 0 M END " a serotonin receptor modulator with high affinity for the following serotonin (5-hydroxytryptamine or 5-T) receptors: agonist activity at 5-HT1A and antagonist activity at 5-HT2A. Flibanserin also has moderate antagonist activities at the 5-HT2B, 5-HT2C, and dopamine D4 receptors, used in the treatment of premenopausal women with hypoactive sexual desire disorder f 12 7 1 0 3 1 5 NA 5 1 InChI=1S/C20H21F3N4O/c21-20(22,23)15-4-3-5-16(14-15)26-11-8-25(9-12-26)10-13-27-18-7-2-1-6-17(18)24-19(27)28/h1-7,14H,8-13H2,(H,24,28) FC(F)(F)C1=CC=CC(=C1)N1CCN(CCN2C(=O)NC3=CC=CC=C23)CC1 21 1 PPRRDFIXUUSXRA-UHFFFAOYSA-N ONP 4804 C1142H1758N320O328S18 25795.62 5024 246539-15-1 10367 dibotermin alfa -otermin a member of the TGF-beta superfamily and closely related to the osteogenic/bone morphogenetic proteins f NA 4927 C6H10O6 178.14 5144 -2.23 0.52 90-80-2 107.22 0 gluconolactone 1 " -INDIGO-08151712072D 12 12 0 0 0 0 0 0 0 0999 V2000 -6.1580 0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8725 -0.0884 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8725 -0.9134 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1580 -1.3259 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4436 -0.9134 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4436 -0.0884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1580 1.1491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5870 0.3241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5870 -1.3259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1580 -2.1509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7291 -1.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0146 -0.9134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 2 0 0 0 0 2 8 1 1 0 0 0 3 9 1 6 0 0 0 4 10 1 1 0 0 0 5 11 1 6 0 0 0 11 12 1 0 0 0 0 M END " f 0 5 1 0 0 1 1 NA 6 4 InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1 OC[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@@H]1O 6 1 PHOQVHQSTUBQQK-SQOUGZDYSA-N OFP 5773 C26H24N6O2 452.518 5467 5.02 -5.19 911417-87-3 104.82 0 belumosudil -sudil " -INDIGO-04012211542D 34 38 0 0 0 0 0 0 0 0999 V2000 12.0726 -0.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3582 -0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3582 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6437 -0.5396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9292 -0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9292 0.6979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2148 -0.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5003 -0.1271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7858 -0.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7858 -1.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0714 -1.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3569 -1.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3569 -0.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0714 -0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6424 -0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9279 -0.5396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 -0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 -0.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 -0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9279 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6424 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9279 1.9354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 3.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 3.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9999 3.4279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5150 2.7604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9999 2.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 9 14 4 0 0 0 0 13 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 17 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 15 24 4 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 26 31 4 0 0 0 0 29 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 28 34 4 0 0 0 0 M STY 1 1 DAT M SLB 1 1 1 M SAL 1 1 32 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DA ALL 1 1 M SED 1 IMPL_H1 M END " Belumosudil is an inhibitor of rho-associated, coiled-coil containing protein kinase (ROCK) which inhibits ROCK2 and ROCK1 with IC50 values of approximately 100 nanoM and 3 microM, respectively. Belumosudil downregulated proinflammatory responses via regulation of STAT3/STAT5 phosphorylation and shifting Th17/Treg balance in ex-vivo or in vitro-human T cell assays. Belumosudil also inhibited aberrant pro-fibrotic signaling, in vitro. In vivo, belumosudil demonstrated activity in animal models of chronic GVHD. f 21 4 1 0 0 1 7 NA 8 3 InChI=1S/C26H24N6O2/c1-16(2)28-24(33)15-34-20-7-5-6-17(13-20)25-30-23-9-4-3-8-21(23)26(31-25)29-19-10-11-22-18(12-19)14-27-32-22/h3-14,16H,15H2,1-2H3,(H,27,32)(H,28,33)(H,29,30,31) CC(C)NC(=O)COC1=CC=CC(=C1)C2=NC3=CC=CC=C3C(=N2)NC4=CC5=C(C=C4)NN=C5 28 GKHIVNAUVKXIIY-UHFFFAOYSA-N ONP 4732 4959 214745-43-4 efalizumab -zumab a humanized anti-CD11anti-adhesion monoclonal antibody f NA 3961 C15H22O3 250.338 4241 5.91 -4.02 118-60-5 46.53 1 octisalate 4150 " -INDIGO-08151712082D 18 18 0 0 0 0 0 0 0 0999 V2000 -1.4298 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5744 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -3.2139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5744 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -3.2139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5744 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 8 5 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 M END " t 6 8 1 0 0 1 8 NA 3 1 InChI=1S/C15H22O3/c1-3-5-8-12(4-2)11-18-15(17)13-9-6-7-10-14(13)16/h6-7,9-10,12,16H,3-5,8,11H2,1-2H3 CCCCC(CC)COC(=O)C1=C(O)C=CC=C1 8 3975 FMRHJJZUHUTGKE-UHFFFAOYSA-N 5774 C37H48N4O8S2 740.93 5468 7.75 -5.81 501692-44-0 174.37 3 odevixibat -ixibat " -INDIGO-04012211542D 51 54 0 0 1 0 0 0 0 0999 V2000 -2.6664 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7893 2.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1443 2.6485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2673 3.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6223 3.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2643 4.7220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4600 4.9056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1850 4.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8995 4.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6140 4.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6140 3.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8995 3.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1850 3.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4600 3.0518 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1850 2.5374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8179 2.3085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2643 3.2354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 3.1537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 2.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0429 1.9162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7574 2.3287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0429 1.0912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7574 0.6787 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7574 -0.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4719 -0.5588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4719 -1.3838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7574 -1.7963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0429 -1.3838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0429 -0.5588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7574 -2.6213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4719 1.0912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1863 0.6787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4719 1.9162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1863 2.3287 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9008 1.9162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6153 2.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1863 3.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4719 3.5662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9008 3.5662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 4.8037 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0429 4.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2764 5.7099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8812 6.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6976 7.0753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0908 7.3185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6955 6.7574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5119 5.9531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2673 4.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1443 5.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7893 5.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6664 6.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 5 17 1 0 0 0 0 11 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 23 22 1 1 0 0 0 23 24 1 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 24 29 4 0 0 0 0 27 30 1 0 0 0 0 23 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 34 33 1 6 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 34 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 10 40 1 0 0 0 0 40 41 1 0 0 0 0 7 42 1 0 0 0 0 42 43 4 0 0 0 0 43 44 4 0 0 0 0 44 45 4 0 0 0 0 45 46 4 0 0 0 0 46 47 4 0 0 0 0 42 47 4 0 0 0 0 5 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 M END " Odevixibat is a reversible inhibitor of the ileal bile acid transporter (IBAT). It decreases the reabsorption of bile acids (primarily the salt forms) from the terminal ileum. Pruritus is a common symptom in patients with PFIC and the pathophysiology of pruritus in patients with PFIC is not completely understood. Although the complete mechanism by which odevixibat improves pruritus in PFIC patients is unknown, it may involve inhibition of the IBAT, which results in decreased reuptake of bile salts, as observed by a decrease in serum bile acids. f 18 16 3 0 0 3 17 NA 12 5 InChI=1S/C37H48N4O8S2/c1-5-8-19-37(20-9-6-2)24-41(26-13-11-10-12-14-26)29-21-31(50-4)30(22-32(29)51(47,48)40-37)49-23-33(43)39-34(25-15-17-27(42)18-16-25)35(44)38-28(7-3)36(45)46/h10-18,21-22,28,34,40,42H,5-9,19-20,23-24H2,1-4H3,(H,38,44)(H,39,43)(H,45,46)/t28-,34+/m0/s1 CCCCC1(CN(C2=CC(=C(C=C2S(=O)(=O)N1)OCC(=O)N[C@H](C3=CC=C(C=C3)O)C(=O)N[C@@H](CC)C(=O)O)SC)C4=CC=CC=C4)CCCC 29 XULSCZPZVQIMFM-IPZQJPLYSA-N ONP 5788 C176H290N56O51S3 4102.78 5480 1480724-61-5 1739.73 3 vosoritide -ritide " -INDIGO-04012211542D 286291 0 0 1 0 0 0 0 0999 V2000 -2.3382 17.4530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5302 17.2865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9820 17.9030 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2418 18.6860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1740 17.7365 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2904 18.5532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0196 18.9391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4504 18.9163 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0247 18.3240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9219 18.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3966 18.8984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2850 17.4829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1081 17.4269 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4711 16.6861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0111 16.0013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2942 16.6301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6573 15.8893 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4804 15.8334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9404 16.5182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8435 15.0926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6666 15.0366 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0297 14.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5697 13.6110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8528 14.2398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2159 13.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0390 13.4431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4990 14.1279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4021 12.7023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2252 12.6463 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5883 11.9055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1282 11.2207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4114 11.8495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7744 11.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5975 11.0528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0576 11.7376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9606 10.3120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7837 10.2560 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.1468 9.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6868 8.8303 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14.0499 8.0895 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.5899 7.4047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7668 7.4607 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.4037 8.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8637 8.8863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5806 8.2574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2175 8.9982 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3944 9.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9344 8.3694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0313 9.7950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2082 9.8510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8451 10.5918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3051 11.2766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0220 10.6477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6589 11.3885 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8358 11.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3758 10.7597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4728 12.1853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6497 12.2413 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2866 12.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7466 13.6669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4635 13.0380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1004 13.7788 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2773 13.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8173 13.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9142 14.5756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0911 14.6316 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7280 15.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1880 16.0572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9049 15.4283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5418 16.1691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2813 16.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0560 15.9414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6444 16.9659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0818 15.4843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7413 15.5403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2013 14.8554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0244 14.9114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4844 14.2265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1213 13.4857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3075 14.2825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6311 13.9467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8080 14.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3480 13.3178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4449 14.7435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6404 13.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0035 12.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8266 12.2972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5434 11.6683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1896 11.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5527 10.8156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0927 10.1308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4558 9.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9958 8.7051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1989 10.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5620 9.9629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3851 9.9069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1020 9.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5684 8.4891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6848 7.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4503 7.3647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5667 6.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9176 6.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1520 6.3464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0356 7.1631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7972 6.6362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0984 6.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2816 6.0813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1287 5.3732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8579 4.9873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5567 5.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5263 6.2503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2859 5.0400 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.3163 4.2155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0455 3.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0758 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8050 2.6193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8354 1.7948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9847 5.4785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7139 5.0926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7442 4.2681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4127 5.5311 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.3823 6.3556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6531 6.7415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1418 5.1452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.8406 5.5837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8103 6.4082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5698 5.1978 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.6002 4.3734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9014 3.9349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9318 3.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1722 4.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2686 5.6364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.9978 5.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0282 4.4260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6966 5.6890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4258 5.3031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.1246 5.7416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0942 6.5661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8537 5.3557 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.8841 4.5313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6133 4.1454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6437 3.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3729 2.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4032 2.1106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.5525 5.7942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.2817 5.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3121 4.5839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9805 5.8469 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 24.9501 6.6713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2209 7.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1906 7.8817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4614 8.2676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4310 9.0920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.7097 5.4610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4085 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3781 6.7239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.1376 5.5136 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 27.1680 4.6891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4692 4.2506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4996 3.4262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7401 4.6365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8364 5.9521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5656 5.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5960 4.7418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.2644 6.0047 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.2340 6.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9936 5.6188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.6924 6.0574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6620 6.8818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.4216 5.6714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1204 6.1100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.8495 5.7241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8799 4.8996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.5483 6.1626 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 33.5180 6.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7888 7.3730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7584 8.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0292 8.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9988 9.4077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2775 5.7767 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.9763 6.2152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9459 7.0397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.7055 5.8293 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.7359 5.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0371 4.5663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0675 3.7419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3687 3.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6395 3.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6091 4.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3079 4.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9407 3.2508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.4043 6.2679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.1335 5.8819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1638 5.0575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.8323 6.3205 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 37.8019 7.1449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.0727 7.5308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.0423 8.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3131 8.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2827 9.5656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.5614 5.9346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39.2602 6.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.2298 7.1975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.9894 5.9872 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 40.0198 5.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.3210 4.7242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.3514 3.8998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.6526 3.4612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.6830 2.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.4121 2.2509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.9842 2.1983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 40.6882 6.4257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41.4174 6.0398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.4478 5.2154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42.1162 6.4783 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 42.0858 7.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.8453 6.0924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 43.5441 6.5310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.5138 7.3554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44.2733 6.1451 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 44.3037 5.3206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.6049 4.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.8757 5.2680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.6353 4.0577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 44.9721 6.5836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 45.7013 6.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.7317 5.3732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46.4001 6.6362 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 47.1656 6.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.6947 6.9617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.2562 7.6604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.4560 7.4593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 45.8230 7.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.0483 7.7047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 45.9647 8.8011 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 46.6139 9.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.3794 9.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.5805 8.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.4036 8.1467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 48.7112 8.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.0782 9.4413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 45.1992 9.1087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 45.0828 9.9255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.3173 10.2330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 45.7319 10.4346 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 46.4975 10.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.1466 10.6362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.9121 10.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.4864 9.7363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48.5612 10.8378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 45.6156 11.2514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 46.2647 11.7606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.0302 11.4530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46.1483 12.5773 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 45.3828 12.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.7336 12.3757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.9681 12.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.8517 13.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.3190 12.1741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 46.7974 13.0865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 46.6810 13.9032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.9155 14.2108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47.3301 14.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.2138 15.2292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 47.8629 15.7383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.6284 15.4308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47.7465 16.5551 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 47.0173 16.9410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.1590 17.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.9758 17.8701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.3388 17.1293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2437 10.9408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0668 10.8849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8807 11.6817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6852 13.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5083 13.2752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9683 13.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8714 12.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1266 15.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7635 16.4623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1173 16.5742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7543 17.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2143 17.9998 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8512 18.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5681 18.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2050 18.8526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 6 0 0 0 5 3 1 6 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 55 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 59 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 2 0 0 0 0 67 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 5 73 1 0 0 0 0 70 74 1 6 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 2 0 0 0 0 78 80 1 0 0 0 0 66 81 1 1 0 0 0 81 82 1 0 0 0 0 82 83 2 0 0 0 0 82 84 1 0 0 0 0 62 85 1 6 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 86 88 1 0 0 0 0 58 89 1 1 0 0 0 89 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 54 94 1 6 0 0 0 94 95 1 0 0 0 0 95 96 1 0 0 0 0 95 97 1 0 0 0 0 46 98 1 6 0 0 0 98 99 1 0 0 0 0 99100 4 0 0 0 0 100101 4 0 0 0 0 101102 4 0 0 0 0 102103 4 0 0 0 0 103104 4 0 0 0 0 99104 4 0 0 0 0 42105 1 6 0 0 0 105106 1 0 0 0 0 106107 2 0 0 0 0 106108 1 0 0 0 0 108109 1 0 0 0 0 109110 1 0 0 0 0 110111 2 0 0 0 0 110112 1 0 0 0 0 112113 1 0 0 0 0 113114 1 0 0 0 0 114115 1 0 0 0 0 115116 1 0 0 0 0 116117 1 0 0 0 0 112118 1 1 0 0 0 118119 1 0 0 0 0 119120 2 0 0 0 0 119121 1 0 0 0 0 121122 1 0 0 0 0 122123 1 0 0 0 0 121124 1 6 0 0 0 124125 1 0 0 0 0 125126 2 0 0 0 0 125127 1 0 0 0 0 127128 1 0 0 0 0 128129 1 0 0 0 0 129130 1 0 0 0 0 129131 1 0 0 0 0 127132 1 1 0 0 0 132133 1 0 0 0 0 133134 2 0 0 0 0 133135 1 0 0 0 0 135136 1 0 0 0 0 136137 1 0 0 0 0 137138 2 0 0 0 0 137139 1 0 0 0 0 139140 1 0 0 0 0 140141 1 0 0 0 0 141142 1 0 0 0 0 142143 1 0 0 0 0 143144 1 0 0 0 0 139145 1 1 0 0 0 145146 1 0 0 0 0 146147 2 0 0 0 0 146148 1 0 0 0 0 148149 1 0 0 0 0 149150 1 0 0 0 0 150151 1 0 0 0 0 151152 1 0 0 0 0 152153 1 0 0 0 0 148154 1 6 0 0 0 154155 1 0 0 0 0 155156 2 0 0 0 0 155157 1 0 0 0 0 157158 1 0 0 0 0 158159 1 0 0 0 0 159160 2 0 0 0 0 159161 1 0 0 0 0 157162 1 1 0 0 0 162163 1 0 0 0 0 163164 2 0 0 0 0 163165 1 0 0 0 0 165166 1 6 0 0 0 165167 1 0 0 0 0 167168 1 0 0 0 0 168169 2 0 0 0 0 168170 1 0 0 0 0 170171 1 0 0 0 0 171172 1 0 0 0 0 172173 2 0 0 0 0 172174 1 0 0 0 0 174175 1 0 0 0 0 175176 1 0 0 0 0 176177 1 0 0 0 0 177178 1 0 0 0 0 178179 1 0 0 0 0 174180 1 6 0 0 0 180181 1 0 0 0 0 181182 2 0 0 0 0 181183 1 0 0 0 0 183184 1 0 0 0 0 184185 1 0 0 0 0 185186 4 0 0 0 0 186187 4 0 0 0 0 187188 4 0 0 0 0 188189 4 0 0 0 0 189190 4 0 0 0 0 185190 4 0 0 0 0 188191 1 0 0 0 0 183192 1 1 0 0 0 192193 1 0 0 0 0 193194 2 0 0 0 0 193195 1 0 0 0 0 195196 1 0 0 0 0 196197 1 0 0 0 0 197198 1 0 0 0 0 198199 1 0 0 0 0 199200 1 0 0 0 0 195201 1 6 0 0 0 201202 1 0 0 0 0 202203 2 0 0 0 0 202204 1 0 0 0 0 204205 1 0 0 0 0 205206 1 0 0 0 0 206207 1 0 0 0 0 207208 1 0 0 0 0 208209 1 0 0 0 0 209210 2 0 0 0 0 209211 1 0 0 0 0 204212 1 1 0 0 0 212213 1 0 0 0 0 213214 2 0 0 0 0 213215 1 0 0 0 0 215216 1 6 0 0 0 215217 1 0 0 0 0 217218 1 0 0 0 0 218219 2 0 0 0 0 218220 1 0 0 0 0 220221 1 0 0 0 0 221222 1 0 0 0 0 222223 2 0 0 0 0 222224 1 0 0 0 0 220225 1 1 0 0 0 225226 1 0 0 0 0 226227 2 0 0 0 0 228226 1 1 0 0 0 228229 1 0 0 0 0 229230 1 0 0 0 0 230231 1 0 0 0 0 231232 1 0 0 0 0 228232 1 0 0 0 0 232233 1 0 0 0 0 233234 2 0 0 0 0 233235 1 0 0 0 0 235236 1 0 0 0 0 236237 1 0 0 0 0 237238 4 0 0 0 0 238239 4 0 0 0 0 239240 4 0 0 0 0 240241 4 0 0 0 0 237241 4 0 0 0 0 235242 1 1 0 0 0 242243 1 0 0 0 0 243244 2 0 0 0 0 243245 1 0 0 0 0 245246 1 0 0 0 0 246247 1 0 0 0 0 247248 1 0 0 0 0 248249 2 0 0 0 0 248250 1 0 0 0 0 245251 1 1 0 0 0 251252 1 0 0 0 0 252253 2 0 0 0 0 252254 1 0 0 0 0 254255 1 0 0 0 0 255256 1 0 0 0 0 256257 1 0 0 0 0 257258 2 0 0 0 0 257259 1 0 0 0 0 254260 1 6 0 0 0 260261 1 0 0 0 0 261262 2 0 0 0 0 261263 1 0 0 0 0 263264 1 0 0 0 0 264265 1 0 0 0 0 265266 2 0 0 0 0 267265 1 6 0 0 0 267268 1 0 0 0 0 268269 1 0 0 0 0 269270 1 0 0 0 0 270271 1 0 0 0 0 267271 1 0 0 0 0 37272 1 6 0 0 0 272273 2 0 0 0 0 272274 1 0 0 0 0 29275 1 1 0 0 0 275276 1 0 0 0 0 276277 1 0 0 0 0 276278 1 0 0 0 0 21279 1 1 0 0 0 279280 1 0 0 0 0 17281 1 6 0 0 0 281282 1 0 0 0 0 282283 1 0 0 0 0 283284 1 0 0 0 0 13285 1 1 0 0 0 285286 1 0 0 0 0 M STY 1 1 DAT M SLB 1 1 1 M SAL 1 1 241 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DA ALL 1 1 M SED 1 IMPL_H1 M END " Vosoritide is a modified type C natriuretic peptide (CNP). In patients with achondroplasia, endochondral bone growth is negatively regulated due to a gain of function mutation in fibroblast growth factor receptor 3 (FGFR3). Binding of vosoritide to natriuretic peptide receptor-B (NPR-B) antagonises FGFR3 downstream signalling by inhibiting the extracellular signal-regulated kinases 1 and 2 (ERK1/2) in the mitogen-activated protein kinase (MAPK) pathway at the level of rapidly accelerating fibrosarcoma serine/threonine protein kinase (RAF-1). As a result, vosoritide, like CNP, acts as a positive regulator of endochondral bone growth as it promotes chondrocyte proliferation and differentiation. f 15 115 46 0 0 46 110 NA 107 61 InChI=1S/C176H290N56O51S3/c1-14-95(10)143-172(280)201-84-138(245)209-125(86-234)168(276)221-113(54-65-284-13)159(267)229-124(85-233)152(260)200-81-135(242)206-114(66-91(2)3)150(258)198-83-140(247)211-128(174(282)283)89-286-285-88-127(170(278)224-118(70-98-34-16-15-17-35-98)151(259)199-80-137(244)207-115(67-92(4)5)162(270)217-108(41-23-29-60-182)155(263)223-117(69-94(8)9)164(272)226-122(75-142(250)251)167(275)219-110(160(268)231-143)44-32-63-193-176(188)189)210-139(246)82-197-149(257)105(38-20-26-57-179)215-169(277)126(87-235)230-163(271)116(68-93(6)7)208-136(243)79-196-147(255)103(36-18-24-55-177)213-153(261)106(39-21-27-58-180)218-166(274)121(74-132(185)239)222-144(252)96(11)203-133(240)77-195-148(256)104(37-19-25-56-178)214-165(273)119(71-99-46-48-101(236)49-47-99)225-156(264)107(40-22-28-59-181)216-154(262)109(43-31-62-192-175(186)187)212-145(253)97(12)204-161(269)120(73-131(184)238)227-171(279)129-45-33-64-232(129)173(281)123(72-100-76-190-90-202-100)228-158(266)112(51-53-141(248)249)220-157(265)111(50-52-130(183)237)205-134(241)78-194-146(254)102-42-30-61-191-102/h15-17,34-35,46-49,76,90-97,102-129,143,191,233-236H,14,18-33,36-45,50-75,77-89,177-182H2,1-13H3,(H2,183,237)(H2,184,238)(H2,185,239)(H,190,202)(H,194,254)(H,195,256)(H,196,255)(H,197,257)(H,198,258)(H,199,259)(H,200,260)(H,201,280)(H,203,240)(H,204,269)(H,205,241)(H,206,242)(H,207,244)(H,208,243)(H,209,245)(H,210,246)(H,211,247)(H,212,253)(H,213,261)(H,214,273)(H,215,277)(H,216,262)(H,217,270)(H,218,274)(H,219,275)(H,220,265)(H,221,276)(H,222,252)(H,223,263)(H,224,278)(H,225,264)(H,226,272)(H,227,279)(H,228,266)(H,229,267)(H,230,271)(H,231,268)(H,248,249)(H,250,251)(H,282,283)(H4,186,187,192)(H4,188,189,193)/t95-,96-,97-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,143-/m0/s1 CC[C@H](C)[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCNC(=N)N)CC(=O)O)CC(C)C)CCCCN)CC(C)C)CC2=CC=CC=C2)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC5=CN=CN5)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)CNC(=O)[C@@H]6CCCN6)C(=O)O)CC(C)C)CO)CCSC)CO 126 IGYWDDBBJPSOTG-WBAGYEQSSA-N 5487 C19H36O5 344.492 5382 3.95 -4.21 738606-46-7 94.83 0 bempedoic acid 2 " -INDIGO-05102006432D 24 23 0 0 0 0 0 0 0 0999 V2000 -5.2009 1.5178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4864 1.9303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9154 1.9303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6298 1.5178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9154 2.7553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5754 0.7828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8264 0.7828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7720 1.5178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0575 1.9303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3430 1.5178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6285 1.9303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9141 1.5178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1996 1.9303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9141 0.6928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5149 1.5178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2294 1.9303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9438 1.5178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6583 1.9303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3727 1.5178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0872 1.9303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8017 1.5178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0872 2.7553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9982 0.7828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7473 0.7828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 M END " Bempedoic acid is an adenosine triphosphate-citrate lyase (ACL) inhibitor that lowers low-density lipoprotein cholesterol (LDL-C) by inhibition of cholesterol synthesis in the liver. ACL is an enzyme upstream of 3-hydroxy-3-methyl-glutaryl-coenzyme A (HMG-CoA) reductase in the cholesterol biosynthesis pathway. Bempedoic acid and its active metabolite, ESP15228, require coenzyme A (CoA) activation by very long-chain acyl-CoA synthetase 1 (ACSVL1) to ETC-1002-CoA and ESP15228-CoA, respectively. ACSVL1 is expressed primarily in the liver. Inhibition of ACL by ETC-1002-CoA results in decreased cholesterol synthesis in the liver and lowers LDL-C in blood via upregulation of low-density lipoprotein receptors f 0 17 2 0 0 2 14 NA 5 3 InChI=1S/C19H36O5/c1-18(2,16(21)22)13-9-5-7-11-15(20)12-8-6-10-14-19(3,4)17(23)24/h15,20H,5-14H2,1-4H3,(H,21,22)(H,23,24) CC(C)(CCCCCC(O)CCCCCC(C)(C)C(O)=O)C(O)=O 2 2 HYHMLYSLQUKXKP-UHFFFAOYSA-N ONP 5488 C23H24N4O3 404.47 5383 3.44 -3.4 1306760-87-1 104.2 0 ozanimod 3 -imod " -INDIGO-05102006432D 30 33 0 0 0 0 0 0 0 0999 V2000 -3.5045 0.5795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2189 0.1670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2189 -0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5045 -1.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7900 -0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7900 0.1670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5045 -1.8956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9557 -1.0929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6778 -0.6938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3844 -1.1195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6932 0.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5045 -2.7206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0755 0.5795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2909 1.6594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0755 1.4044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2909 0.3245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8060 0.9919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0190 0.9919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4315 0.2774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2565 0.2774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6690 0.9919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2565 1.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4315 1.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1766 -0.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8440 -0.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5114 -0.5072 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2258 -0.9197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9403 -0.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6548 -0.9197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3693 -0.5072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 7 12 3 0 0 0 0 6 13 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 14 17 2 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 19 24 1 0 0 0 0 20 26 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 26 27 1 1 0 0 0 15 13 1 0 0 0 0 13 16 2 0 0 0 0 M END " Ozanimod is a sphingosine 1-phosphate (S1P) receptor modulator that binds with high affinity to S1P receptors 1 and 5. Ozanimod blocks the capacity of lymphocytes to egress from lymph nodes, reducing the number of lymphocytes in peripheral blood. The mechanism by which ozanimod exerts therapeutic effects in multiple sclerosis is unknown but may involve the reduction of lymphocyte migration into the central nervous system f 14 8 0 1 0 0 7 NA 7 2 InChI=1S/C23H24N4O3/c1-14(2)29-21-9-6-15(12-16(21)13-24)23-26-22(27-30-23)19-5-3-4-18-17(19)7-8-20(18)25-10-11-28/h3-6,9,12,14,20,25,28H,7-8,10-11H2,1-2H3/t20-/m0/s1 CC(C)OC1=CC=C(C=C1C#N)C1=NC(=NO1)C1=C2CC[C@H](NCCO)C2=CC=C1 22 1 XRVDGNKRPOAQTN-FQEVSTJZSA-N ONP 5069 C50H71N13O12 1046.197 5272 -3.84 -4.75 4474-91-3 406.34 angiotensin II 1 " -INDIGO-03071819412D 76 79 0 0 0 0 0 0 0 0999 V2000 11.7880 4.4986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1935 3.9266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0045 2.7825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0229 1.8673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8432 1.7529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8616 0.8376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6819 0.7232 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2997 -0.1920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2951 0.7538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5533 2.9213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7972 2.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1843 2.8969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7788 3.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5714 3.2402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5806 4.2698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3916 3.1258 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9953 1.7529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6174 2.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6082 1.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4009 1.1808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5990 0.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3916 0.1512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5898 -0.6497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3824 -0.8785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9953 -1.2217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4101 2.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4193 3.2402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6358 1.5241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6266 3.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2303 2.0961 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2395 3.1258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0322 2.8969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8340 0.7232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4561 1.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6847 0.4804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2961 -0.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7320 -0.9477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3434 -1.6755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5188 -1.7028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1302 -2.4305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0829 -1.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4715 -0.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2487 1.1808 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2579 2.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4745 0.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8708 1.8673 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4653 2.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0690 1.0664 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8800 2.8969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0782 2.0961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1055 -0.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2948 0.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2856 -0.6497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0782 -0.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3590 -1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1835 -1.6269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4123 -0.8343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7292 -0.3717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0874 0.1512 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0966 1.1808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4723 0.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1119 -0.0473 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5005 -0.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9285 -1.3695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1864 -1.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0097 1.3779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1929 2.1791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4784 1.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9409 0.8719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5806 0.1297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0431 -0.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8660 -0.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2264 0.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7638 0.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6555 1.4960 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3700 2.1201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 11 3 1 0 0 0 0 18 4 1 0 0 0 0 28 5 1 0 0 0 0 34 6 1 0 0 0 0 45 7 1 0 0 0 0 52 8 1 0 0 0 0 61 9 1 0 0 0 0 67 10 1 0 0 0 0 16 2 1 1 0 0 0 16 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 16 11 1 0 0 0 0 11 17 2 0 0 0 0 26 3 1 1 0 0 0 26 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 26 18 1 0 0 0 0 18 27 2 0 0 0 0 31 32 1 0 0 0 0 32 29 1 0 0 0 0 32 30 1 0 0 0 0 30 4 1 6 0 0 0 30 28 1 0 0 0 0 28 33 2 0 0 0 0 43 5 1 1 0 0 0 43 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 2 0 0 0 0 36 42 1 0 0 0 0 43 34 1 0 0 0 0 34 44 2 0 0 0 0 49 50 1 0 0 0 0 50 46 1 0 0 0 0 46 47 1 6 0 0 0 46 48 1 0 0 0 0 48 6 1 6 0 0 0 48 45 1 0 0 0 0 45 51 2 0 0 0 0 59 7 1 1 0 0 0 59 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 54 58 1 0 0 0 0 59 52 1 0 0 0 0 52 60 2 0 0 0 0 66 61 2 0 0 0 0 62 61 1 1 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 8 1 0 0 0 0 62 8 1 0 0 0 0 75 9 1 1 0 0 0 75 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 2 0 0 0 0 70 71 1 0 0 0 0 71 72 2 0 0 0 0 72 73 1 0 0 0 0 73 74 2 0 0 0 0 69 74 1 0 0 0 0 75 67 1 0 0 0 0 67 76 2 0 0 0 0 M END " Angiotensin II is a naturally occurring peptide hormone of the renin-angiotensin-aldosterone system (RAAS) that causes vasoconstriction and an increase in blood pressure. Angiotensin II raises blood pressure by vasoconstriction and increased aldosterone release. Direct action of angiotensin II on the vessel wall is mediated by binding to the G-protein-coupled angiotensin II receptor type 1 on vascular smooth muscle cells, which stimulates Ca2+/calmodulin-dependent phosphorylation of myosin and causes smooth muscle contraction. f 15 25 10 0 0 10 29 NA 25 14 InChI=1S/C50H71N13O12/c1-5-28(4)41(47(72)59-36(23-31-25-54-26-56-31)48(73)63-20-10-14-38(63)45(70)60-37(49(74)75)22-29-11-7-6-8-12-29)62-44(69)35(21-30-15-17-32(64)18-16-30)58-46(71)40(27(2)3)61-43(68)34(13-9-19-55-50(52)53)57-42(67)33(51)24-39(65)66/h6-8,11-12,15-18,25-28,33-38,40-41,64H,5,9-10,13-14,19-24,51H2,1-4H3,(H,54,56)(H,57,67)(H,58,71)(H,59,72)(H,60,70)(H,61,68)(H,62,69)(H,65,66)(H,74,75)(H4,52,53,55)/t28-,33-,34-,35-,36-,37-,38-,40-,41-/m0/s1 CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O 39 1 CZGUSIXMZVURDU-JZXHSEFVSA-N ONP 4928 C17H19NO8S 397.4 5145 0.62 -2.53 141702-36-5 111.6 0 faropenem medoxil -penem " -INDIGO-08151712072D 29 32 0 0 0 0 0 0 0 0999 V2000 -5.8929 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7179 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7179 -0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8929 -0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1083 -1.0799 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6233 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1082 0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7983 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3134 -1.0800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5288 -0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5288 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3134 0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3012 0.5834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8929 -1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5429 -0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7179 -1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9554 -1.5395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9554 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8533 1.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4053 1.6526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0463 1.2110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7913 1.9956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9843 2.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3713 1.6151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6568 2.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8283 2.8345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6487 2.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0612 3.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9031 1.6920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 4 5 1 0 0 0 0 1 7 1 0 0 0 0 8 6 1 1 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 2 13 2 0 0 0 0 4 14 1 1 0 0 0 3 15 1 0 0 0 0 3 16 1 6 0 0 0 15 17 1 6 0 0 0 15 18 1 0 0 0 0 7 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 24 1 0 0 0 0 23 27 2 0 0 0 0 27 28 1 0 0 0 0 25 29 2 0 0 0 0 M END " a faropenem prodrug for treating bacterial infections f 0 10 7 0 0 3 6 NA 9 1 InChI=1S/C17H19NO8S/c1-7(19)11-14(20)18-12(13(27-15(11)18)9-4-3-5-23-9)16(21)24-6-10-8(2)25-17(22)26-10/h7,9,11,15,19H,3-6H2,1-2H3/t7-,9-,11+,15-/m1/s1 C[C@@H](O)[C@@H]1[C@H]2SC([C@H]3CCCO3)=C(N2C1=O)C(=O)OCC1=C(C)OC(=O)O1 21 JQBKWZPHJOEQAO-DVPVEWDBSA-N 5207 C29H44N8O3 552.724 5306 2.48 -4.39 1254053-43-4 121.11 2 gilteritinib 1 -tinib " -INDIGO-03252019372D 40 44 0 0 0 0 0 0 0 0999 V2000 -1.5179 0.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2323 0.5018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2323 -0.3232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5179 -0.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8034 -0.3232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8034 0.5018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0889 -0.7357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9468 0.9143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6613 0.5018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3757 0.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0902 0.5018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0902 -0.3232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3757 -0.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6613 -0.3232 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3757 1.7393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6613 2.1518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0902 2.1518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8047 -0.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3757 -1.5607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0902 -1.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8047 -1.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5191 -1.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5191 -2.7983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8047 -3.2108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0902 -2.7983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6255 -0.3232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0889 -1.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6255 -1.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3400 -1.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3400 -0.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0545 -1.9732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 -1.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0545 -2.7983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 -3.2108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4834 -2.7983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4834 -1.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1979 -3.2107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0889 0.9143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6462 0.5397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5191 -0.3232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 10 9 2 0 0 0 0 10 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 20 1 0 0 0 0 21 20 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 26 30 1 0 0 0 0 26 7 1 0 0 0 0 7 27 1 0 0 0 0 29 31 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 32 36 1 0 0 0 0 32 31 1 0 0 0 0 31 33 1 0 0 0 0 35 37 1 0 0 0 0 6 38 1 0 0 0 0 38 39 1 0 0 0 0 18 40 1 0 0 0 0 M END " Gilteritinib is a small molecule that inhibits multiple receptor tyrosine kinases, including FMS-like tyrosine kinase 3 (FLT3). Gilteritinib demonstrated the ability to inhibit FLT3 receptor signaling and proliferation in cells exogenously expressing FLT3 including FLT3-ITD, tyrosine kinase domain mutations (TKD) FLT3-D835Y and FLT3-ITD-D835Y, and it induced apoptosis in leukemic cells expressing FLT3-ITD. f 10 18 1 0 0 1 9 NA 11 3 InChI=1S/C29H44N8O3/c1-4-23-28(31-20-9-17-40-18-10-20)34-29(26(33-23)27(30)38)32-21-5-6-24(25(19-21)39-3)37-11-7-22(8-12-37)36-15-13-35(2)14-16-36/h5-6,19-20,22H,4,7-18H2,1-3H3,(H2,30,38)(H2,31,32,34) CCC1=NC(C(N)=O)=C(NC2=CC=C(N3CCC(CC3)N3CCN(C)CC3)C(OC)=C2)N=C1NC1CCOCC1 25 1 GYQYAJJFPNQOOW-UHFFFAOYSA-N ONP 5208 C24H26N2O2 374.484 5307 2.14 -5.22 870964-67-3 52.57 0 evocalcet -calcet " -INDIGO-03252019372D 28 31 0 0 0 0 0 0 0 0999 V2000 -3.9732 0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6877 -0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6877 -1.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9732 -1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2587 -1.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2587 -0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6877 1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4021 1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4021 0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9732 1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5443 0.2000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5443 1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8298 -0.2125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1153 0.2000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8604 0.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4479 -0.2849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2195 0.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0354 0.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9114 -0.2493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6259 0.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9114 -1.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6259 -1.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3403 -1.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3403 -0.2493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0548 -1.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7693 -1.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4838 -1.4868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7693 -0.2493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 1 10 2 0 0 0 0 9 2 2 0 0 0 0 6 11 1 0 0 0 0 11 12 1 1 0 0 0 11 13 1 0 0 0 0 14 13 1 1 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 15 18 1 0 0 0 0 15 14 1 0 0 0 0 14 16 1 0 0 0 0 17 19 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 20 24 2 0 0 0 0 20 19 1 0 0 0 0 19 21 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 M END " Evocalcet is a new type of oral calcimimetics agent. The drug suppresses parathyroid hormone secretion by acting on the calcium receptors on parathyroid gland cells. f 16 7 1 0 0 1 6 NA 4 2 InChI=1S/C24H26N2O2/c1-17(22-8-4-6-19-5-2-3-7-23(19)22)25-20-13-14-26(16-20)21-11-9-18(10-12-21)15-24(27)28/h2-12,17,20,25H,13-16H2,1H3,(H,27,28)/t17-,20+/m1/s1 C[C@@H](N[C@H]1CCN(C1)C1=CC=C(CC(O)=O)C=C1)C1=CC=CC2=CC=CC=C12 22 RZNUIYPHQFXBAN-XLIONFOSSA-N 5052 C23H28N8O4 480.529 5256 0.91 -3.32 1032568-63-0 139.79 1 copanlisib 1 -lisib " -INDIGO-01021810582D 35 39 0 0 0 0 0 0 0 0999 V2000 -7.8080 1.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5225 0.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5225 0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8080 -0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0936 0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0936 0.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3791 1.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3791 -0.2652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6646 0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6646 0.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9502 -0.2652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2076 2.1918 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3871 2.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0516 1.5244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2357 0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5212 -0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2357 0.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5212 -1.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8067 -1.5027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0922 -1.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0923 -0.2652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8067 0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3778 -1.5027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8080 -1.0902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0936 -1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2370 -0.2652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9514 0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6659 -0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3804 0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0949 -0.2652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.8093 0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5238 -0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5238 -1.0902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.8094 -1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0949 -1.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 5 8 1 0 0 0 0 7 6 1 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 7 12 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 16 18 2 0 0 0 0 16 22 1 0 0 0 0 20 23 1 0 0 0 0 4 24 1 0 0 0 0 24 25 1 0 0 0 0 3 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 30 31 1 0 0 0 0 30 35 1 0 0 0 0 M END " Copanlisib is an inhibitor of phosphatidylinositol-3-kinase (PI3K) with inhibitory activity predominantly against PI3K-alpha and PI3K-delta isoforms expressed in malignant B cells. Copanlisib has been shown to induce tumor cell death by apoptosis and inhibition of proliferation of primary malignant B cell lines. Copanlisib inhibits several key cell-signaling pathways, including B-cell receptor (BCR) signaling, CXCR12 mediated chemotaxis of malignant B cells, and NFkB signaling in lymphoma cell lines. f 10 10 3 0 0 3 7 NA 12 2 InChI=1S/C23H28N8O4/c1-33-19-17(35-10-2-6-30-8-11-34-12-9-30)4-3-16-18(19)28-23(31-7-5-25-20(16)31)29-21(32)15-13-26-22(24)27-14-15/h3-4,13-14H,2,5-12H2,1H3,(H2,24,26,27)(H,28,29,32) COC1=C(OCCCN2CCOCC2)C=CC2=C1N=C(NC(=O)C1=CN=C(N)N=C1)N1CCN=C21 28 1 PZBCKZWLPGJMAO-UHFFFAOYSA-N ONP 5219 5315 1655501-53-3 fremanezumab 2 -umab Fremanezumab-vfrm is a humanized monoclonal antibody that binds to calcitonin gene-related peptide (CGRP) ligand and blocks its binding to the receptor. f NA 1 4807 C25H26F6N2O2 500.485 5027 4.71 -5.48 552292-08-7 50.36 1 rolapitant 3 -pitant " -INDIGO-08151712072D 36 39 0 0 0 0 0 0 0 0999 V2000 1.6795 -0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9650 -0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9650 -1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6795 -1.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3939 -1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3939 -0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2505 -1.9152 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4639 -1.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1784 -1.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8929 -1.5027 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8929 0.1474 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6074 -0.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6074 -1.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1784 -1.0902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1784 -0.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6074 -1.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3218 -1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0363 -1.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0363 -2.7402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3219 -3.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6074 -2.7402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6073 0.5599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6073 1.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1784 1.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1784 0.5599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1907 1.9682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1620 -2.6297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6630 -2.6297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6795 0.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1084 -1.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3939 0.9723 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9650 0.9723 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6795 1.3848 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8229 -1.5027 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1084 -2.7402 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8229 -2.3277 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 9 1 1 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 13 10 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 6 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 23 24 1 0 0 0 0 11 22 1 1 0 0 0 11 25 1 6 0 0 0 23 26 2 0 0 0 0 7 27 1 6 0 0 0 7 28 1 1 0 0 0 1 29 1 0 0 0 0 5 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 33 1 0 0 0 0 30 34 1 0 0 0 0 30 35 1 0 0 0 0 30 36 1 0 0 0 0 M END " An orally bioavailable, centrally-acting, selective, neurokinin 1 receptor (NK1-receptor) antagonist with potential antiemetic activity. Upon oral administration, rolapitant competitively binds to and blocks the activity of the NK1-receptor in the central nervous system, thereby inhibiting the binding of the endogenous ligand, substance P (SP). This may prevent both SP-induced emesis and chemotherapy-induced nausea and vomiting (CINV). The interaction of SP with the NK1-receptor plays a key role in the induction of nausea and vomiting caused by emetogenic cancer chemotherapy. Compared to other NK1-receptor antagonists, rolapitant has both a more rapid onset of action and a much longer half-life. f 12 12 1 0 6 1 7 NA 4 2 InChI=1S/C25H26F6N2O2/c1-16(17-11-19(24(26,27)28)13-20(12-17)25(29,30)31)35-15-23(18-5-3-2-4-6-18)10-9-22(14-32-23)8-7-21(34)33-22/h2-6,11-13,16,32H,7-10,14-15H2,1H3,(H,33,34)/t16-,22-,23-/m1/s1 C[C@@H](OC[C@]1(CC[C@]2(CCC(=O)N2)CN1)C1=CC=CC=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F 22 2 FIVSJYGQAIEMOC-ZGNKEGEESA-N ONP 4716 C19H24N2O4 344.411 4943 1.26 -3.92 67346-49-0 90.82 0 arformoterol 1 -terol " -INDIGO-08151712072D 26 27 0 0 0 0 0 0 0 0999 V2000 -3.9482 -0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6627 -1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6627 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9482 -2.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2337 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2337 -1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3772 -2.3866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5193 -0.7366 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5193 0.0884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8048 -1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0903 -0.7366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3759 -1.1491 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3386 -0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0531 -1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0531 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7676 -2.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4820 -1.9742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4820 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7676 -0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1965 -2.3867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9110 -1.9742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3759 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9482 -3.2116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2337 -3.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2337 -4.4491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5193 -3.2116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 1 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 15 1 0 0 0 0 14 19 2 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 12 22 1 1 0 0 0 4 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 M END " the (R,R)-enantiomer of formoterol, is a selective long-acting beta2-adrenergic receptor agonist (beta2-agonist) that has two-fold greater potency than racemic formoterol f 12 6 1 0 0 1 8 NA 6 4 InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)/t13-,19+/m1/s1 COC1=CC=C(C[C@@H](C)NC[C@H](O)C2=CC(NC=O)=C(O)C=C2)C=C1 14 1 BPZSYCZIITTYBL-YJYMSZOUSA-N OFP 4809 C14H16N2O9 356.287 5029 -0.59 -1.26 4105-38-8 137.54 1 uridine triacetate 2 -uridine " -INDIGO-08151712072D 25 26 0 0 0 0 0 0 0 0999 V2000 -1.1196 1.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8341 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8341 -0.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1196 -0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4052 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4052 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5486 -0.5009 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3093 1.1491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5486 1.1491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3023 -0.1654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8543 -0.7784 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4418 -1.4929 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6348 -1.3214 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6747 -0.6922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0218 -1.8734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7773 -2.2466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2924 -2.9140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2371 -1.6185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1597 -1.3596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9802 -1.2734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8241 -2.1133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6280 -3.6677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4719 -2.8278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6240 -2.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0656 -0.8115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 3 1 1 0 0 0 6 8 2 0 0 0 0 2 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 11 14 1 1 0 0 0 13 15 1 6 0 0 0 12 16 1 6 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 14 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 18 25 2 0 0 0 0 M END " Uridine triacetate is an acetylated form of uridine. Following oral administration, uridine triacetate is deacetylated by nonspecific esterases present throughout the body, yielding uridine in the systemic circulation of patients with hereditary orotic aciduria who cannot synthesize adequate quantities of uridine due to a genetic defect in uridine nucleotide synthesis. f 0 7 7 0 0 5 7 NA 11 1 InChI=1S/C14H16N2O9/c1-6(17)22-10-11(23-7(2)18)13(24-8(3)19)25-12(10)16-5-4-9(20)15-14(16)21/h4-5,10-13H,1-3H3,(H,15,20,21)/t10-,11+,12-,13+/m1/s1 CC(=O)O[C@H]1O[C@H]([C@H](OC(C)=O)[C@@H]1OC(C)=O)N1C=CC(=O)NC1=O 18 2 BKCXTZWLBPOGRU-XQHKEYJVSA-N OFP 4799 C17H27Cl2N5 372.34 5020 5.57 -4.44 146510-36-3 83.79 1 olanexidine " -INDIGO-08151712072D 24 24 0 0 0 0 0 0 0 0999 V2000 -4.1250 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8395 0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8395 -0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1250 -1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4105 -0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4105 0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5539 0.6482 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.5539 -1.0018 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6961 -1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9816 -0.5893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2671 -1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5527 -0.5893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2671 -1.8268 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1618 -1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8763 -0.5893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1618 -1.8268 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5908 -1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3052 -0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0197 -1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7342 -0.5892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4486 -1.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1631 -0.5892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8776 -1.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5921 -0.5892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 M END " Olanexidine is a monobiguanide compound with bactericidal activity. f 6 9 2 0 2 2 9 NA 5 5 InChI=1S/C17H27Cl2N5/c1-2-3-4-5-6-7-10-22-16(20)24-17(21)23-12-13-8-9-14(18)15(19)11-13/h8-9,11H,2-7,10,12H2,1H3,(H5,20,21,22,23,24) CCCCCCCCNC(=N)NC(=N)NCC1=CC(Cl)=C(Cl)C=C1 12 ZZQMUJGZCZTLQD-UHFFFAOYSA-N 5055 C22H19ClN4O5 454.87 5258 4.12 -3.94 475108-18-0 107.74 0 tivozanib -anib " -INDIGO-01021810582D 32 35 0 0 0 0 0 0 0 0999 V2000 -9.3991 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1136 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1136 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3991 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6846 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6846 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9702 0.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9702 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2557 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2557 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8280 0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8280 -1.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5425 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5425 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9702 -2.2688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2557 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5412 -2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2557 -3.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5412 -3.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8268 -3.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8268 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5412 -4.7438 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.1123 -3.9188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3978 -3.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6834 -3.9188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3978 -2.6813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9689 -3.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2152 -3.8418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6632 -3.2288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0757 -2.5143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8826 -2.6858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7401 -1.7606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 7 10 2 0 0 0 0 5 8 1 0 0 0 0 7 6 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 8 15 1 0 0 0 0 15 16 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 17 21 1 0 0 0 0 17 16 2 0 0 0 0 16 18 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 27 28 2 0 0 0 0 27 31 1 0 0 0 0 30 32 1 0 0 0 0 M END " Tivozanib is an oral, once-daily, vascular endothelial growth factor (VEGF) tyrosine kinase inhibitor (TKI). It is a potent, selective and long half-life inhibitor of all three VEGF receptors and is designed to optimize VEGF blockade while minimizing off-target toxicities, potentially resulting in improved efficacy and minimal dose modifications. Tivozanib is indicated as first line treatment of adult patients with advanced renal cell carcinoma (RCC) and for adult patients who are VEGFR and mTOR pathway inhibitor-naive following disease progression after one prior treatment with cytokine therapy for advanced RCC. f 18 3 1 0 1 1 6 NA 9 2 InChI=1S/C22H19ClN4O5/c1-12-8-21(27-32-12)26-22(28)25-16-5-4-13(9-15(16)23)31-18-6-7-24-17-11-20(30-3)19(29-2)10-14(17)18/h4-11H,1-3H3,(H2,25,26,27,28) COC1=C(OC)C=C2C(OC3=CC=C(NC(=O)NC4=NOC(C)=C4)C(Cl)=C3)=CC=NC2=C1 25 SPMVMDHWKHCIDT-UHFFFAOYSA-N ONP 4812 C11H12O8P2 334.157 5032 -1.21 -2.59 6700-42-1 133.52 0 menadiol sodium diphosphate " -INDIGO-08151712072D 21 22 0 0 0 0 0 0 0 0999 V2000 -2.3277 -0.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0421 -0.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0421 -1.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3277 -2.1804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6132 -1.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6132 -0.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8987 -0.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8987 -2.1804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1843 -1.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1843 -0.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5302 -0.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8987 0.2947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8987 -3.0054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1843 -3.4179 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.1843 0.7072 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.5302 1.1197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2282 -0.0073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5968 1.4216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5302 -3.8304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2282 -2.7034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5968 -4.1323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 7 10 2 0 0 0 0 5 8 1 0 0 0 0 7 6 1 0 0 0 0 10 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 M END " f 10 1 0 0 0 0 4 NA 8 4 InChI=1S/C11H12O8P2/c1-7-6-10(18-20(12,13)14)8-4-2-3-5-9(8)11(7)19-21(15,16)17/h2-6H,1H3,(H2,12,13,14)(H2,15,16,17) CC1=C(OP(O)(O)=O)C2=CC=CC=C2C(OP(O)(O)=O)=C1 15 JTNHOVZOOVVGHI-UHFFFAOYSA-N OFM 4815 5035 8067-24-1 ergoloid mesylates A mixture of the mesylates (methane sulfonates) of DIHYDROERGOCORNINE; DIHYDROERGOCRISTINE; and the alpha- and beta-isomers of DIHYDROERGOCRYPTINE. The substance produces a generalized peripheral vasodilation and a fall in arterial pressure and has been used to treat symptoms of mild to moderate impairment of mental function in the elderly. f NA 4813 5033 9001-54-1 hyaluronidase 5 -ase An enzyme that catalyzes the random hydrolysis of 1,4-linkages between N-acetyl-beta-D-glucosamine and D-glucuronate residues in hyaluronate. (From Enzyme Nomenclature, 1992) There has been use as ANTINEOPLASTIC AGENTS to limit NEOPLASM METASTASIS. f NA 5 5214 C26H28N4O3 444.535 5311 1.87 -4.12 1190389-15-1 94.03 0 vibegron -begron " -INDIGO-03252019372D 35 39 0 0 0 0 0 0 0 0999 V2000 -5.1786 0.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8930 -0.3687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8930 -1.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1786 -1.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4641 -1.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4641 -0.3687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7496 0.0438 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7496 0.8688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0352 -0.3688 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3677 0.1162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7802 -1.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9552 -1.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7003 -0.3688 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0084 0.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2733 -0.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4411 0.1185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2733 -1.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4411 -1.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1556 -1.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1556 -0.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8701 -1.5315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5845 -1.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2990 -1.5315 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5845 -0.2940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9665 -1.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5539 -2.3160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3790 -2.3160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6339 -1.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1414 -3.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5539 -3.7450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3789 -3.7450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7914 -3.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3164 -3.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0872 -0.9208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6763 -0.8879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 1 0 0 0 7 9 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 10 13 1 0 0 0 0 10 9 1 0 0 0 0 9 11 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 16 20 1 0 0 0 0 16 15 2 0 0 0 0 15 17 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 23 22 1 6 0 0 0 22 24 2 0 0 0 0 27 28 1 0 0 0 0 25 28 1 0 0 0 0 25 23 1 0 0 0 0 23 26 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 26 29 1 0 0 0 0 27 32 2 0 0 0 0 27 26 1 0 0 0 0 29 33 2 0 0 0 0 13 34 1 1 0 0 0 9 35 1 1 0 0 0 M END " Vibegron is selectively binds to the beta 3 adrenergic receptor (beta3 AR) in bladder smooth muscle, resulting in relaxation of the detrusor muscle. f 12 9 5 0 0 3 6 NA 7 3 InChI=1S/C26H28N4O3/c31-24-14-15-27-23-13-12-22(30(23)24)26(33)29-19-8-6-17(7-9-19)16-20-10-11-21(28-20)25(32)18-4-2-1-3-5-18/h1-9,14-15,20-22,25,28,32H,10-13,16H2,(H,29,33)/t20-,21+,22-,25+/m0/s1 O[C@@H]([C@H]1CC[C@@H](CC2=CC=C(NC(=O)[C@@H]3CCC4=NC=CC(=O)N34)C=C2)N1)C1=CC=CC=C1 29 DJXRIQMCROIRCZ-XOEOCAAJSA-N ONP 5 C2H6O 46.069 1076 -0.23999999463558197 1.100000023841858 64-17-5 20.23 0 ethanol 5481 " -INDIGO-08151712082D 3 2 0 0 0 0 0 0 0 0999 V2000 1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 -1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 M END " A clear, colorless liquid rapidly absorbed from the gastrointestinal tract and distributed throughout the body. It has bactericidal activity and is used often as a topical disinfectant. It is widely used as a solvent and preservative in pharmaceutical preparations as well as serving as the primary ingredient in ALCOHOLIC BEVERAGES. f 0 2 0 0 0 0 0 NA 1 1 InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3 CCO 0 5256 LFQSCWFLJHTTHZ-UHFFFAOYSA-N 5215 C26H28N6O4S 520.61 5312 3.04 -4.51 1187451-19-9 119.31 1 omidenepag isopropyl -nepag " -INDIGO-03252019372D 37 40 0 0 0 0 0 0 0 0999 V2000 5.8348 0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1204 0.1223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1204 -0.7027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8348 -1.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5493 -0.7027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5493 0.1223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4059 0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6914 0.1223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9769 0.5348 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6914 -0.7027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9769 1.3598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9769 3.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2625 2.5973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2625 1.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6914 1.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6914 2.5973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9770 -1.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2625 -0.7027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5480 -1.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5480 -1.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2625 -2.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9770 -1.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8335 -0.7027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 -1.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 -0.7027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3099 -1.1152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 0.1223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1531 0.4916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6024 -0.2003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2638 -1.1152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9312 -0.6302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5187 -1.8998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3437 -1.8998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5986 -1.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0243 -0.7027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7388 -1.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0243 0.1223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 4 2 0 0 0 0 5 6 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 12 13 2 0 0 0 0 15 16 2 0 0 0 0 14 11 2 0 0 0 0 10 17 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 22 17 1 0 0 0 0 19 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 5 30 1 0 0 0 0 33 34 1 0 0 0 0 31 30 1 0 0 0 0 30 32 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 9 29 2 0 0 0 0 9 28 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 18 17 2 0 0 0 0 19 20 2 0 0 0 0 21 22 2 0 0 0 0 25 27 2 0 0 0 0 31 34 2 0 0 0 0 32 33 2 0 0 0 0 26 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 M END " Omidenepag isopropyl is a prodrug that is converted by hydrolysis to omidenepag, the active form that it is thought to lower ophthalmic pressure via a dual mechanism of action, increasing both the trabecular outfow facility and the uveoscleral outfow as a result of EP2 receptor stimulation, thereby promoting aqueous outfow. f 19 6 1 0 0 1 11 NA 10 1 InChI=1S/C26H28N6O4S/c1-20(2)36-26(33)17-28-25-8-3-6-22(30-25)19-31(37(34,35)24-7-4-13-27-16-24)18-21-9-11-23(12-10-21)32-15-5-14-29-32/h3-16,20H,17-19H2,1-2H3,(H,28,30) CC(C)OC(=O)CNC1=CC=CC(CN(CC2=CC=C(C=C2)N2C=CC=N2)S(=O)(=O)C2=CC=CN=C2)=N1 28 VIQCWEGEHRBLAC-UHFFFAOYSA-N 4796 C759H1186N208O232S10 17257.66 5017 143090-92-0 7115.02 anakinra 1 -kinra A ligand that binds to but fails to activate the INTERLEUKIN 1 RECEPTOR. It plays an inhibitory role in the regulation of INFLAMMATION and FEVER. Several isoforms of the protein exist due to multiple ALTERNATIVE SPLICING of its mRNA. As IL-1 levels are elevated in patients with COVID-19, anakinra is currently being investigated for its potential to combat cytokine release syndrome (CRS) in patients with severely ill COVID-19. f NA 1 4791 C24H29NO5 411.498 5012 4.47 -5.64 149709-62-6 92.7 0 sacubitril 3 -tril " -INDIGO-08151712072D 30 31 0 0 0 0 0 0 0 0999 V2000 -5.8045 2.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5189 1.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5189 0.8913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8045 0.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0900 0.8913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0900 1.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3755 0.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3755 -0.3462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6610 -0.7587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9465 -0.3462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9466 0.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6611 0.8913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2321 -0.7587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2321 -2.2098 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5176 -2.6223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9465 -2.6223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8031 -2.2098 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6610 -2.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3755 -2.6223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6610 -1.3848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0900 -2.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8044 -2.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5189 -2.2099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8044 -3.4474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0887 -2.6223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6258 -2.2098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0886 -3.4473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3403 -2.6223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0548 -2.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8031 -1.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 10 13 1 0 0 0 0 14 13 1 6 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 17 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 17 30 1 1 0 0 0 M END " inhibits neprilysin (neutral endopeptidase; NEP) via LBQ657, the active metabolite and leads to increased levels of peptides that are degraded by neprilysin such as natriuretic peptides. It has been approved in combination with valsartan (under the name ENTRESTO) for the treatment of heart failure. f 12 9 3 0 0 3 12 NA 6 2 InChI=1S/C24H29NO5/c1-3-30-24(29)17(2)15-21(25-22(26)13-14-23(27)28)16-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-12,17,21H,3,13-16H2,1-2H3,(H,25,26)(H,27,28)/t17-,21+/m1/s1 CCOC(=O)[C@H](C)C[C@@H](CC1=CC=C(C=C1)C1=CC=CC=C1)NC(=O)CCC(O)=O 17 1 PYNXFZCZUAOOQC-UTKZUKDTSA-N ONP 4797 5018 agalsidase beta 2 -ase recombinant protein for treatment of Fabry disease f NA 1 4798 5019 1192451-26-5 turoctocog alfa -octocog a recombinant coagulation factor VIII for prevention and treatment of bleeding in haemophilia A f NA 4792 C18H20FN5O2 357.389 5013 1.41 -3.22 865759-25-7 93.67 0 trelagliptin -gliptin " -INDIGO-08151712072D 26 28 0 0 0 0 0 0 0 0999 V2000 -3.1527 -0.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8671 -1.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8671 -2.1804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1527 -2.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4382 -2.1804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4382 -1.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1527 -3.4179 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1527 -0.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7237 -0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0093 -1.3554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0093 -2.1804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2948 -2.5929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4197 -2.1804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4197 -1.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2948 -0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7237 -2.5929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1342 -2.5929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2948 -3.4179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2948 -0.1179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4197 0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4197 1.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2948 1.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0092 1.1197 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0092 0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7237 1.5322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1527 0.7072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 4 7 1 0 0 0 0 1 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 13 17 2 0 0 0 0 12 18 1 0 0 0 0 15 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 23 25 1 6 0 0 0 8 26 3 0 0 0 0 M END " Trelagliptin is an orally active dipeptidyl peptidase (DPP)-4 inhibitor developed by Takeda and approved in Japan for the treatment of type 2 diabetes mellitus. f 6 7 4 1 1 2 3 NA 7 1 InChI=1S/C18H20FN5O2/c1-22-17(25)8-16(23-6-2-3-15(21)11-23)24(18(22)26)10-13-7-14(19)5-4-12(13)9-20/h4-5,7-8,15H,2-3,6,10-11,21H2,1H3/t15-/m1/s1 CN1C(=O)C=C(N2CCC[C@@H](N)C2)N(CC2=CC(F)=CC=C2C#N)C1=O 19 IWYJYHUNXVAVAA-OAHLLOKOSA-N 4793 C25H27N3O2S 433.57 5014 4.9 -5.28 913611-97-9 44.81 0 brexpiprazole 6 -piprazole " -INDIGO-08151712072D 31 35 0 0 0 0 0 0 0 0999 V2000 -4.5964 -1.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3109 -1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3109 -2.5634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5964 -2.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8820 -2.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8820 -1.7384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0254 -2.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1675 -1.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7398 -2.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4543 -2.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4543 -3.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7399 -4.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0254 -3.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0674 -2.4239 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.7318 -1.6702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9114 -1.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4530 -1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7385 -1.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0241 -1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3096 -1.3259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4049 -1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1193 -1.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4049 -2.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1193 -2.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8338 -2.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8338 -1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5483 -1.3259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5483 -2.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2627 -2.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2627 -1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9772 -1.3259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 9 16 1 0 0 0 0 10 14 1 0 0 0 0 8 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 22 26 1 0 0 0 0 22 21 2 0 0 0 0 21 23 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 27 30 1 0 0 0 0 25 28 1 0 0 0 0 27 26 1 0 0 0 0 30 31 2 0 0 0 0 M END " an atypical antipsychotic the efficacy of brexpiprazole may be mediated through a combination of partial agonist activity at serotonin 5-HT1A and dopamine D2 receptors, and antagonist activity at serotonin 5-HT2A receptors f 14 8 3 0 0 1 7 NA 5 1 InChI=1S/C25H27N3O2S/c29-25-9-7-19-6-8-20(18-22(19)26-25)30-16-2-1-11-27-12-14-28(15-13-27)23-4-3-5-24-21(23)10-17-31-24/h3-10,17-18H,1-2,11-16H2,(H,26,29) O=C1NC2=C(C=C1)C=CC(OCCCCN1CCN(CC1)C1=C3C=CSC3=CC=C1)=C2 26 1 ZKIAIYBUSXZPLP-UHFFFAOYSA-N ONP 4776 C32H35N5O5 569.662 5001 0.72 -5.33 864821-90-9 164.63 1 eluxadoline 2 -adol- " -INDIGO-08151712072D 42 45 0 0 0 0 0 0 0 0999 V2000 -7.6312 -1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3457 -1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3457 -2.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6312 -2.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9168 -2.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9168 -1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0602 -2.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0602 -3.4768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7747 -2.2393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2023 -1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6312 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2023 -2.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4878 -1.4143 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7734 -1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0589 -1.4143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7734 -0.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3444 -1.0018 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0589 -2.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4878 -2.2393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6300 -1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3444 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3444 -2.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3444 -3.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6299 -3.8893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9155 -3.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9155 -2.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6300 -2.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2010 -2.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2010 -1.4143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4865 -2.6518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2010 -3.8893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4865 -3.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6770 0.3081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9319 1.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7569 1.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0118 0.3081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2418 1.7602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9063 2.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3912 3.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2117 3.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5472 2.3414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0623 1.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 3 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 6 10 1 0 0 0 0 1 11 1 0 0 0 0 5 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 13 19 1 1 0 0 0 17 20 1 6 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 25 31 1 0 0 0 0 31 32 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 21 33 1 0 0 0 0 21 36 2 0 0 0 0 35 37 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 37 38 1 0 0 0 0 37 42 2 0 0 0 0 M END " Eluxadoline is a mu-opioid receptor agonist; eluxadoline is also a delta opioid receptor antagonist and a kappa opioid receptor agonist. The binding affinities (Ki) of eluxadoline for the human mu and delta opioid receptors are 1.8 nM and 430 nM, respectively. The binding affinity (Ki) of eluxadoline for the human kappa opioid receptor has not been determined; however, the Ki for guinea pig cerebellum kappa opioid receptor is 55 nM. In animals, eluxadoline interacts with opioid receptors in the gut. f 21 8 3 0 0 3 11 NA 10 4 InChI=1S/C32H35N5O5/c1-18-12-23(29(34)38)13-19(2)24(18)15-26(33)31(39)37(17-21-10-11-28(42-4)25(14-21)32(40)41)20(3)30-35-16-27(36-30)22-8-6-5-7-9-22/h5-14,16,20,26H,15,17,33H2,1-4H3,(H2,34,38)(H,35,36)(H,40,41)/t20-,26-/m0/s1 COC1=CC=C(CN([C@@H](C)C2=NC(=CN2)C2=CC=CC=C2)C(=O)[C@@H](N)CC2=C(C)C=C(C=C2C)C(N)=O)C=C1C(O)=O 27 1 QFNHIDANIVGXPE-FNZWTVRRSA-N ONP 4762 C24H40O4 392.58 4988 4.51 -4.35 83-44-3 77.76 0 deoxycholic acid 1 " -INDIGO-08151712072D 34 37 0 0 0 0 0 0 0 0999 V2000 -7.7786 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4930 -1.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4930 -2.6813 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7786 -3.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0641 -2.6813 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0641 -1.8562 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3496 -1.4437 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3496 -3.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6352 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6352 -1.8562 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6352 -0.2062 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3496 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9207 -1.4437 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9207 -0.6187 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1361 -1.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6512 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1361 -0.3638 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.2075 -3.0938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0641 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0641 -3.5063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3496 -2.2687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6352 -1.0312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9207 -2.2687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6352 0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8811 0.4208 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4331 1.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0741 0.5923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5221 -0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6676 1.2177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7151 0.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1631 -0.4625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4602 0.9353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9207 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3392 -0.1503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 5 8 1 0 0 0 0 7 6 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 11 14 1 0 0 0 0 12 7 1 0 0 0 0 10 13 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 3 18 1 6 0 0 0 6 19 1 1 0 0 0 5 20 1 1 0 0 0 7 21 1 6 0 0 0 10 22 1 1 0 0 0 13 23 1 6 0 0 0 11 24 1 6 0 0 0 17 25 1 1 0 0 0 25 26 1 6 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 25 29 1 1 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 14 33 1 1 0 0 0 17 34 1 6 0 0 0 M END " A bile acid formed by bacterial action from cholate. It is usually conjugated with glycine or taurine. Deoxycholic acid acts as a detergent to solubilize fats for intestinal absorption, is reabsorbed itself, and is used as a choleretic and detergent. f 0 23 1 0 0 1 4 NA 4 3 InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C 20 1 KXGVEGMKQFWNSR-LLQZFEROSA-N OFP 4750 C30H41FO7 532.649 4976 4.6 -5.23 5611-51-8 99.13 1 triamcinolone hexacetonide -olone " -INDIGO-08151712072D 40 44 0 0 0 0 0 0 0 0999 V2000 -1.5321 -5.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 -5.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 -6.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 -6.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 -6.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 -5.5687 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1032 -6.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6113 -6.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6113 -5.5688 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1032 -5.1563 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1032 -4.3313 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6113 -3.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3258 -4.3313 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3258 -5.1563 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0402 -3.9188 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7547 -4.3313 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7547 -5.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 -6.8063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 -4.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8176 -3.9188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 -5.9813 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3258 -3.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6113 -4.7438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3258 -5.9813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2117 -3.1118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0322 -3.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3677 -3.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4731 -2.9156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0322 -2.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8291 -2.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6481 -2.9081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8921 -2.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4861 -1.4867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9050 -0.7760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4990 -0.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7300 -0.7835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9180 0.6528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5120 1.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7429 0.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3305 1.3673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 7 1 0 0 0 0 6 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 15 13 1 0 0 0 0 17 14 1 0 0 0 0 3 18 2 0 0 0 0 6 19 1 1 0 0 0 11 20 1 1 0 0 0 10 21 1 6 0 0 0 13 22 1 1 0 0 0 9 23 1 1 0 0 0 14 24 1 6 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 15 25 1 6 0 0 0 16 27 1 6 0 0 0 15 28 1 1 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 28 31 2 0 0 0 0 28 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 M END " synthetic glucocorticoid analog used for anti-inflammatory effects in disorders of many organ systems f 0 23 7 0 1 3 6 NA 7 1 InChI=1S/C30H41FO7/c1-25(2,3)15-24(35)36-16-22(34)30-23(37-26(4,5)38-30)13-20-19-9-8-17-12-18(32)10-11-27(17,6)29(19,31)21(33)14-28(20,30)7/h10-12,19-21,23,33H,8-9,13-16H2,1-7H3/t19-,20-,21-,23+,27-,28-,29-,30+/m0/s1 CC(C)(C)CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]21C 28 TZIZWYVVGLXXFV-FLRHRWPCSA-N OFP 4754 C73H96GemtuzumabIN6O25S3 1680.67 4980 220578-59-6 gemtuzumab ozogamicin 1 -zumab Immunotoxin that consists of an anti-CD33 (CD33 ANTIGEN) monoclonal antibody conjugated to CALICHEAMICIN. It is used for the treatment of ACUTE MYELOID LEUKEMIA. f NA 1 4720 C35H35F2N8O5S 717.77 4947 -0.61 -5.16 742049-41-8 159.37 2 isavuconazonium 3 -conazole " -INDIGO-08151712072D 53 57 0 0 0 0 0 0 0 0999 V2000 4.6554 2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8304 2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4179 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8303 0.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6553 0.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0679 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8929 1.6500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5929 1.6500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4178 0.2210 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8345 0.8044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7034 -0.1915 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1323 -0.1915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1323 -1.0165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9889 0.2210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9027 1.0415 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0957 1.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6832 0.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2352 -0.1145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4649 -1.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7198 -2.2860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5448 -2.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7997 -1.5014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1373 0.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6222 1.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4427 0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7783 0.2399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2933 -0.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4728 -0.3413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5987 0.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4237 0.0719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1159 -0.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2909 -0.9059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0324 -3.3187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7469 -2.9062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4614 -3.3187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7469 -2.0812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3180 -2.9062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0324 -4.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3180 -2.0812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3965 -1.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1110 -2.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1110 -2.9062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3965 -3.3187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3965 -4.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1110 -4.5562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1759 -2.9062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8903 -3.3187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6736 -2.2517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8255 -4.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5399 -4.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8255 -3.3187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2544 -4.1437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9689 -4.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 3 8 1 0 0 0 0 9 4 1 1 0 0 0 9 10 1 6 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 14 15 1 0 0 0 0 14 18 2 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 13 19 1 0 0 0 0 13 22 1 0 0 0 0 17 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 3 0 0 0 0 11 31 1 1 0 0 0 11 32 1 6 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 33 37 1 0 0 0 0 33 38 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 37 39 2 0 0 0 0 37 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 46 35 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 46 20 1 0 0 0 0 45 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 2 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 M CHG 1 20 1 M END " prodrug of BAL4815 t 22 10 2 1 2 2 15 NA 13 2 InChI=1S/C35H35F2N8O5S/c1-22(33-42-30(18-51-33)25-9-7-24(15-38)8-10-25)35(48,28-14-27(36)11-12-29(28)37)19-45-21-44(20-41-45)23(2)50-34(47)43(4)32-26(6-5-13-40-32)17-49-31(46)16-39-3/h5-14,18,20-23,39,48H,16-17,19H2,1-4H3/q+1/t22-,23?,35+/m0/s1 CNCC(=O)OCC1=CC=CN=C1N(C)C(=O)OC(C)[N+]1=CN(C[C@@](O)([C@@H](C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)C2=C(F)C=CC(F)=C2)N=C1 34 1 RSWOJTICKMKTER-QXLBVTBOSA-N ONP 4735 C23H29FO6 420.477 4962 1.8 -4.23 338-98-7 100.9 0 isoflupredone acetate -pred- " -INDIGO-08151712072D 32 35 0 0 0 0 0 0 0 0999 V2000 -2.9170 -1.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6314 -1.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6314 -2.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9170 -3.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2025 -2.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2025 -1.7678 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4880 -3.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7735 -2.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7735 -1.7679 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4880 -1.3554 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4880 -0.5304 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7735 -0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0591 -0.5304 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0591 -1.3554 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7255 -1.6103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2104 -0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7256 -0.2755 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3459 -3.0054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2025 -0.1179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2025 -0.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9805 0.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4285 1.1223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7875 0.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5225 -0.0619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0591 0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4880 -2.1804 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7735 -0.9429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0591 -2.1804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3395 0.0675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1465 0.2390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6985 -0.3741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4015 1.0236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 7 1 0 0 0 0 6 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 3 18 2 0 0 0 0 11 19 1 1 0 0 0 6 20 1 1 0 0 0 17 21 1 1 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 17 24 1 6 0 0 0 13 25 1 1 0 0 0 10 26 1 6 0 0 0 9 27 1 1 0 0 0 14 28 1 6 0 0 0 23 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 M END " f 0 16 7 0 1 3 4 NA 6 2 InChI=1S/C23H29FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h6,8,10,16-18,27,29H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1 CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C 24 ZOCUOMKMBMEYQV-GSLJADNHSA-N 4736 C20H31NO2 317.473 4963 5.61 -4.74 1679-76-1 29.54 1 drofenine " -INDIGO-08151712072D 24 25 0 0 0 0 0 0 0 0999 V2000 -6.0107 1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7252 0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7252 0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0107 -0.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2962 0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2962 0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5818 -0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8673 0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5818 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2962 -1.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2962 -2.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5818 -2.8581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8673 -2.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8673 -1.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1528 -0.3830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8673 0.8545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4384 0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7239 -0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0094 0.0295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2949 -0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0094 0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2950 1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4195 0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8673 -0.7955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 5 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 20 23 1 0 0 0 0 7 24 1 0 0 0 0 M END " t 6 13 1 0 0 1 9 NA 3 0 InChI=1S/C20H31NO2/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5,7-8,11-12,18-19H,3-4,6,9-10,13-16H2,1-2H3 CCN(CC)CCOC(=O)C(C1CCCCC1)C1=CC=CC=C1 12 AGJBLWCLQCKRJP-UHFFFAOYSA-N 4673 C20H21N3O 319.408 4902 2.23 -4.53 170105-16-5 60.91 0 imidafenacin -fenacin " -INDIGO-08151712082D 24 26 0 0 0 0 0 0 0 0999 V2000 -7.3661 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5411 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7161 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5411 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8266 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2555 -0.5009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5411 1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3036 0.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4785 0.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0660 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4785 1.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3036 1.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7786 1.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6036 1.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0161 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6036 0.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7786 0.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8266 1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8266 2.7991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1592 3.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4141 4.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2391 4.0686 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4940 3.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2787 3.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 2 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 3 8 2 0 0 0 0 3 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 1 13 2 0 0 0 0 1 17 1 0 0 0 0 7 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 23 24 1 0 0 0 0 M END " f 15 4 1 0 0 1 6 NA 4 1 InChI=1S/C20H21N3O/c1-16-22-13-15-23(16)14-12-20(19(21)24,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,13,15H,12,14H2,1H3,(H2,21,24) CC1=NC=CN1CCC(C(N)=O)(C1=CC=CC=C1)C1=CC=CC=C1 18 SQKXYSGRELMAAU-UHFFFAOYSA-N 4717 C21H29N6O5P 476.474 4944 2.18 -3.3 379270-37-8 143.48 1 tenofovir alafenamide -fovir " -INDIGO-08151712072D 33 35 0 0 0 0 0 0 0 0999 V2000 50.4920 51.5555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.2065 51.9690 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 51.9209 51.5555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 52.6354 51.9690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.3498 51.5555 0.0000 P 0 0 2 0 0 0 0 0 0 0 0 0 54.0643 51.9690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 54.7787 51.5555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.7787 50.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.4953 50.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.2076 50.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.2076 51.5555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.4953 51.9690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.3498 50.7305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 52.6271 50.3314 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 52.6271 49.5064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.9127 49.0949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 51.1982 49.5064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.4838 49.0949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.1982 50.3314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.3416 49.0949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 51.9127 50.7449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.0643 51.1440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 51.2065 52.7940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.7776 51.9690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 48.3466 51.9690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.3466 52.7940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.0631 53.2055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 49.7776 52.7940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.6342 53.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.6342 54.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 46.9177 52.7940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 46.9177 51.9690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.6342 51.5555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 24 1 0 0 0 0 2 3 1 0 0 0 0 2 23 1 1 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 0 0 0 0 5 13 1 6 0 0 0 5 22 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 10 1 0 0 0 0 12 11 2 0 0 0 0 14 13 1 0 0 0 0 14 15 1 0 0 0 0 14 21 1 6 0 0 0 15 16 1 0 0 0 0 15 20 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 24 25 1 0 0 0 0 24 28 1 0 0 0 0 25 26 1 0 0 0 0 25 33 2 0 0 0 0 26 27 1 0 0 0 0 26 29 2 0 0 0 0 28 27 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 32 31 2 0 0 0 0 33 32 1 0 0 0 0 M END " a phosphonoamidate prodrug of tenofovir (2'deoxyadenosine monophosphate analog). Plasma exposure to tenofovir alafenamide allows for permeation into cells and then tenofovir alafenamide is intracellularly converted to tenofovir through hydrolysis by cathepsin A. Tenofovir is subsequently phosphorylated by cellular kinases to the active metabolite tenofovir diphosphate. Tenofovir diphosphate inhibits HIV replication through incorporation into viral DNA by the HIV reverse transcriptase, which results in DNA chain-termination f 11 9 1 0 0 1 12 NA 11 2 InChI=1S/C21H29N6O5P/c1-14(2)31-21(28)16(4)26-33(29,32-17-8-6-5-7-9-17)13-30-15(3)10-27-12-25-18-19(22)23-11-24-20(18)27/h5-9,11-12,14-16H,10,13H2,1-4H3,(H,26,29)(H2,22,23,24)/t15-,16+,33+/m1/s1 CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)CN1C=NC2=C(N)N=CN=C12)OC1=CC=CC=C1 21 LDEKQSIMHVQZJK-CAQYMETFSA-N ONP 4719 C7H11N3O6S 265.24 4946 -4.18 -1.25 1192500-31-4 130.24 0 avibactam 1 -bactam " -INDIGO-08151712072D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.8839 1.3922 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7089 1.3922 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.1214 0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7089 -0.0368 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8839 -0.0368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4714 0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8606 1.3922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8606 -0.0368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4440 -0.6202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4440 1.9755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4714 2.1066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3536 2.1066 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8839 2.8211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2409 -0.4066 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.8243 -0.9900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0378 -0.1931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8284 0.3078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7089 -0.8618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 7 1 1 0 0 0 4 8 1 1 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 2 0 0 0 0 1 11 1 6 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 2 0 0 0 0 4 18 1 6 0 0 0 M END " a non-beta-lactam beta-lactamase inhibitor that inactivates some beta-lactamases and protects ceftazidime from degradation by certain beta-lactamases f 0 5 2 0 0 2 3 NA 9 2 InChI=1S/C7H11N3O6S/c8-6(11)5-2-1-4-3-9(5)7(12)10(4)16-17(13,14)15/h4-5H,1-3H2,(H2,8,11)(H,13,14,15)/t4-,5+/m1/s1 NC(=O)[C@@H]1CC[C@@H]2C[N@]1C(=O)N2OS(O)(=O)=O 14 1 NDCUAPJVLWFHHB-UHNVWZDZSA-N ONP 4816 HNa2O4P 142.957 5036 7635-46-3 83.42 sodium phosphate (32P) f NA 4714 C24H29N7O2 447.543 4941 2.48 -4.41 571190-30-2 103.35 0 palbociclib 12 -ciclib " -INDIGO-08151712072D 33 37 0 0 0 0 0 0 0 0999 V2000 -2.0036 2.1214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7180 1.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7180 0.8839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0036 0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2891 0.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2891 1.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0036 -0.3536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2891 -0.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5746 -0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5746 0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4325 2.1214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1470 1.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8615 2.1214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5759 1.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5759 0.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8615 0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1470 0.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2904 0.4714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0049 0.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7194 0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7194 -0.3536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0049 -0.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2904 -0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1398 0.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7180 -0.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4717 -0.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0237 -1.0436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6112 -1.7581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8043 -1.5866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2891 -1.5911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1398 -0.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8543 -0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1398 -1.5911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 7 1 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 15 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 10 24 1 0 0 0 0 7 25 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 25 26 1 0 0 0 0 25 29 1 0 0 0 0 8 30 2 0 0 0 0 9 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 M END " Palbociclib is an inhibitor of cyclin-dependent kinases (CDK) 4 and 6. Cyclin D1 and CDK4/6 are downstream of signaling pathways which lead to cellular proliferation. In vitro, palbociclib reduced cellular proliferation of estrogen receptor (ER)-positive breast cancer cell lines by blocking progression of the cell from G1 into S phase of the cell cycle. Treatment of breast cancer cell lines with the combination of palbociclib and antiestrogens leads to decreased retinoblastoma (Rb) protein phosphorylation resulting in reduced E2F expression and signaling, and increased growth arrest compared to treatment with each drug alone. In vitro treatment of ER-positive breast cancer cell lines with the combination of palbociclib and antiestrogens led to increased cell senescence compared to each drug alone, which was sustained for up to 6 days following palbociclib removal and was greater if antiestrogen treatment was continued. In vivo studies using a patient-derived ER-positive breast cancer xenograft model demonstrated that the combination of palbociclib and letrozole increased the inhibition of Rb phosphorylation, downstream signaling, and tumor growth compared to each drug alone. f 9 11 4 0 0 2 5 NA 9 2 InChI=1S/C24H29N7O2/c1-15-19-14-27-24(28-20-8-7-18(13-26-20)30-11-9-25-10-12-30)29-22(19)31(17-5-3-4-6-17)23(33)21(15)16(2)32/h7-8,13-14,17,25H,3-6,9-12H2,1-2H3,(H,26,27,28,29) CC(=O)C1=C(C)C2=C(N=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2)N(C2CCCC2)C1=O 27 4 AHJRHEGDXFFMBM-UHFFFAOYSA-N ONP 4715 C21H19ClN4O4 426.86 4942 3.05 -4.84 417716-92-8 115.57 0 lenvatinib 8 -tinib " -INDIGO-08151712072D 30 33 0 0 0 0 0 0 0 0999 V2000 -5.9223 -0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6368 -0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6368 -1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9223 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2079 -1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2079 -0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4934 -0.3241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4934 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7789 -1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7789 -0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4934 -2.7991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7789 -3.2116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0645 -2.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7789 -4.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0645 -4.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3500 -4.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3500 -3.2116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0645 -5.2742 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6355 -4.4491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9210 -4.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2066 -4.4491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9211 -3.2116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5079 -4.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3329 -4.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9204 -3.3222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3513 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3513 -2.7991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0657 -1.5616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3513 -0.3241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0657 -0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 7 10 2 0 0 0 0 5 8 1 0 0 0 0 7 6 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 13 17 1 0 0 0 0 13 12 2 0 0 0 0 12 14 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 24 25 1 0 0 0 0 23 24 1 0 0 0 0 25 23 1 0 0 0 0 3 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 2 29 1 0 0 0 0 29 30 1 0 0 0 0 M END " a receptor tyrosine kinase (RTK) inhibitor that inhibits the kinase activities of vascular endothelial growth factor (VEGF) receptors VEGFR1 (FLT1), VEGFR2 (KDR), and VEGFR3 (FLT4) f 15 4 2 0 1 2 6 NA 8 3 InChI=1S/C21H19ClN4O4/c1-29-19-10-17-13(9-14(19)20(23)27)18(6-7-24-17)30-12-4-5-16(15(22)8-12)26-21(28)25-11-2-3-11/h4-11H,2-3H2,1H3,(H2,23,27)(H2,25,26,28) COC1=CC2=C(C=C1C(N)=O)C(OC1=CC=C(NC(=O)NC3CC3)C(Cl)=C1)=CC=N2 24 1 WOSKHXYHFSIKNG-UHFFFAOYSA-N ONP 4691 C38H74N2O4 623.019 4919 3.54 -8.37 38146-42-8 52.6 1 decamethoxine " -INDIGO-08151712072D 44 45 0 0 0 0 0 0 0 0999 V2000 -7.0714 -0.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7859 -1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7859 -2.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0714 -2.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3570 -2.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3570 -1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0714 -0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0714 -3.3589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3570 -3.7714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7859 -3.7714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6425 -2.5339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9280 -2.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2135 -2.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9280 -1.2964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4991 -2.9464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7846 -3.3589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0866 -2.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9116 -3.6609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0701 -2.9464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3557 -3.3589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6412 -2.9464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0733 -3.3589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7877 -2.9464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5022 -3.3589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2167 -2.9464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9312 -3.3589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6456 -2.9464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3601 -3.3589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0746 -3.7714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7890 -3.3589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9476 -4.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7726 -2.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5035 -3.7714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7890 -2.5339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2180 -3.3589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9325 -2.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2180 -2.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9325 -3.7714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6469 -3.3589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6469 -2.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9325 -1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9325 -4.5964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2180 -5.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6469 -5.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 19 20 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 28 32 1 0 0 0 0 30 33 1 0 0 0 0 30 34 2 0 0 0 0 33 35 1 0 0 0 0 36 37 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 36 40 1 0 0 0 0 37 35 1 0 0 0 0 35 38 1 0 0 0 0 36 41 1 0 0 0 0 38 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 M CHG 2 15 1 28 1 M END " a bisquaternary ammonium salt f 0 36 2 0 0 2 21 NA 6 0 InChI=1S/C38H74N2O4/c1-29(2)33-21-19-31(5)25-35(33)43-37(41)27-39(7,8)23-17-15-13-11-12-14-16-18-24-40(9,10)28-38(42)44-36-26-32(6)20-22-34(36)30(3)4/h29-36H,11-28H2,1-10H3/q+2 CC(C)C1CCC(C)CC1OC(=O)C[N+](C)(C)CCCCCCCCCC[N+](C)(C)CC(=O)OC1CC(C)CCC1C(C)C 12 ZADGGFKUEYIBJC-UHFFFAOYSA-N 3956 C18H26O3 290.403 4236 5.96 -5.81 5466-77-3 35.53 1 octinoxate 7068 " -INDIGO-08151712082D 21 21 0 0 0 0 0 0 0 0999 V2000 -1.6795 0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3939 -0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3939 -1.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6795 -1.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9650 -1.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9650 -0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1084 -1.5321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8229 -1.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2505 0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4639 -0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1784 -0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8929 -0.2946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1784 -1.5321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6074 -0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3218 -0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0363 -0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3218 0.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0363 0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7508 -0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4652 -0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1797 -0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 15 14 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 M END " a UV filter compound t 6 9 3 0 0 1 10 NA 3 0 InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3 CCCCC(CC)COC(=O)C=CC1=CC=C(OC)C=C1 9 4915 YBGZDTIWKVFICR-UHFFFAOYSA-N OFM 4692 C20H19FN4O4 398.394 4920 -1.51 -3.28 209342-40-5 105.9 0 finafloxacin -floxacin " -INDIGO-08151712072D 31 35 0 0 0 0 0 0 0 0999 V2000 -2.8580 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5725 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5725 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8580 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1436 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1436 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2870 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0014 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0014 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2870 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8580 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8580 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4456 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2705 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4291 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7146 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4291 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2870 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2870 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7159 -2.0625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.7159 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8022 0.4080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6091 0.5795 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0216 -0.1350 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4696 -0.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8466 -0.1350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2591 0.5795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8466 1.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0216 1.2940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4341 -0.8495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1966 1.2940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 7 2 1 0 0 0 0 10 3 1 0 0 0 0 4 11 2 0 0 0 0 1 12 1 0 0 0 0 13 14 1 0 0 0 0 12 13 1 0 0 0 0 14 12 1 0 0 0 0 5 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 7 18 1 0 0 0 0 18 19 3 0 0 0 0 9 20 1 0 0 0 0 8 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 21 22 1 0 0 0 0 21 25 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 23 29 1 0 0 0 0 24 26 1 0 0 0 0 24 30 1 1 0 0 0 23 31 1 6 0 0 0 M END " Finafloxacin belongs to the fluoroquinolone class of antibacterials which involves the inhibition of bacterial type II topoisomerase enzymes, DNA gyrase and topoisomerase IV, which are required for bacterial DNA replication, transcription, repair and recombination. f 6 9 4 1 1 2 3 NA 8 2 InChI=1S/C20H19FN4O4/c21-14-5-11-17(25(10-1-2-10)7-13(19(11)26)20(27)28)12(6-22)18(14)24-8-15-16(9-24)29-4-3-23-15/h5,7,10,15-16,23H,1-4,8-9H2,(H,27,28)/t15-,16-/m0/s1 OC(=O)C1=CN(C2CC2)C2=C(C=C(F)C(N3C[C@@H]4NCCO[C@H]4C3)=C2C#N)C1=O 26 FYMHQCNFKNMJAV-HOTGVXAUSA-N OFM 4693 C17H19FN2O2 302.349 4921 2.49 -4.49 133865-89-1 64.35 0 safinamide 2 " -INDIGO-08151712072D 22 23 0 0 0 0 0 0 0 0999 V2000 -6.4821 -0.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1966 -1.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1966 -2.1804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4821 -2.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7677 -2.1804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7677 -1.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4821 -3.4179 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.0532 -0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3387 -1.3554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6243 -0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9098 -1.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1953 -0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1953 -0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9098 0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6242 -0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4808 0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7663 -0.1179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0519 0.2946 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6626 -0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0519 1.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3771 0.2946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6626 -0.9429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 1 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 M END " Safinamide acts through both dopaminergic and non-dopaminergic mechanisms of action. Safinamide is a highly selective and reversible MAO-B inhibitor causing an increase in extracellular levels of dopamine in the striatum. Safinamide is associated with state-dependent inhibition of voltage-gated sodium (Na+) channels, and modulation of stimulated release of glutamate. To what extent the nondopaminergic effects contribute to the overall effect has not been established. f 12 4 1 0 1 1 7 NA 4 2 InChI=1S/C17H19FN2O2/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14/h2-9,12,20H,10-11H2,1H3,(H2,19,21)/t12-/m0/s1 C[C@H](NCC1=CC=C(OCC2=CC(F)=CC=C2)C=C1)C(N)=O 13 1 NEMGRZFTLSKBAP-LBPRGKRZSA-N ONP 4694 C23H31N12O8S2 667.7 4922 -9.85000038146973 -4.03 689293-68-3 299.38 3 ceftolozane 1 cef- " -INDIGO-08151712072D 47 50 0 0 0 0 0 0 0 0999 V2000 3.5652 0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8507 -0.2652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8507 -1.0902 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5652 -1.5027 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2796 -1.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2796 -0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0257 -0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0257 -1.0902 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5652 0.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2796 1.3848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8507 1.3848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9941 0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7086 -0.2652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7948 -1.0857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6018 -1.2572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0143 -0.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4623 0.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1817 -1.6377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9373 -2.0109 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8348 -0.4565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1703 0.2972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9908 0.3834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6854 0.9646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3264 1.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1468 1.2233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4824 1.9770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4423 0.3182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2007 -1.0902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0257 -1.9152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8507 -1.9152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4862 -1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2282 -1.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4862 -2.3277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9427 -1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2282 -0.2652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4862 0.1473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4862 0.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2007 1.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2007 2.2098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9152 0.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0737 1.6868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3106 0.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6964 -1.1671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2484 -1.7802 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8359 -2.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0290 -2.3231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1714 -3.2483 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 2 7 1 0 0 0 0 8 3 1 0 0 0 0 1 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 13 14 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 7 27 2 0 0 0 0 8 28 1 6 0 0 0 8 29 1 1 0 0 0 3 30 1 1 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 32 34 1 0 0 0 0 32 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 37 41 1 0 0 0 0 37 42 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 34 43 2 0 0 0 0 34 46 1 0 0 0 0 45 47 1 0 0 0 0 M CHG 1 13 1 M END " Ceftolozane belongs to the cephalosporin class of antibacterial drugs. The bactericidal action of ceftolozane results from inhibition of cell wall biosynthesis, and is mediated through binding to penicillin-binding proteins (PBPs). Ceftolozane is an inhibitor of PBPs of P. aeruginosa (e.g., PBP1b, PBP1c, and PBP3) and E. coli (e.g., PBP3). f 5 10 8 0 0 6 12 NA 20 8 InChI=1S/C23H30N12O8S2/c1-23(2,20(40)41)43-31-11(15-30-21(26)45-32-15)16(36)29-12-17(37)35-13(19(38)39)9(8-44-18(12)35)6-34-7-10(14(25)33(34)3)28-22(42)27-5-4-24/h7,12,18,25H,4-6,8,24H2,1-3H3,(H7,26,27,28,29,30,32,36,38,39,40,41,42)/p+1/b31-11-/t12-,18-/m1/s1 CN1C(N)=C(NC(=O)NCCN)C=[N+]1CC1=C(N2[C@H](SC1)[C@H](NC(=O)C(=N/OC(C)(C)C(O)=O)\C1=NSC(N)=N1)C2=O)C(O)=O 28 1 JHFNIHVVXRKLEF-DCZLAGFPSA-O ONP 4679 C21H30N4O5S 450.55 4908 4.2 -4.37 185106-16-5 113.02 0 acotiamide " -INDIGO-08151712072D 31 32 0 0 0 0 0 0 0 0999 V2000 -3.2411 -1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9555 -1.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9555 -2.7402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2411 -3.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5266 -2.7402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5266 -1.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8121 -3.1527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6700 -3.1527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6700 -3.9777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6700 -1.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3845 -1.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8121 -1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8121 -0.6777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0977 -1.9152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3832 -1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3705 -1.8382 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9225 -1.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5100 -0.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2969 -0.6822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8456 0.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3606 0.9104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6660 0.3292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1510 -0.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9714 -0.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4564 -0.9194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2768 -0.8332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1208 -1.6731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7618 -1.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6124 -0.0795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6057 -2.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3003 -1.7593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 6 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 15 16 1 0 0 0 0 15 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 27 31 1 0 0 0 0 M END " A prokinetic agent with gastrointestinal (GI) motility-enhancing activity. Although the exact mechanism by which acotiamide exerts its effect has yet to be fully elucidated, this agent appears to inhibit acetylcholinesterase (AchE), an enzyme responsible for the breakdown of acetylcholine (Ach). Increased Ach concentrations lead to an improvement of gastric emptying and GI motility and eventually to a reduction of dyspepsia symptoms. f 9 10 2 0 0 2 10 NA 9 3 InChI=1S/C21H30N4O5S/c1-12(2)25(13(3)4)8-7-22-20(28)15-11-31-21(23-15)24-19(27)14-9-17(29-5)18(30-6)10-16(14)26/h9-13,26H,7-8H2,1-6H3,(H,22,28)(H,23,24,27) COC1=CC(O)=C(C=C1OC)C(=O)NC1=NC(=CS1)C(=O)NCCN(C(C)C)C(C)C 15 TWHZNAUBXFZMCA-UHFFFAOYSA-N 5229 C21H34O2 318.501 5324 4.51 -5.37 516-54-1 37.3 1 brexanolone 1 -olone " -INDIGO-03252019372D 26 29 0 0 0 0 0 0 0 0999 V2000 -3.5938 0.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3082 -0.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3082 -1.0822 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5938 -1.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8793 -1.0822 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8793 -0.2571 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1648 -1.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4503 -1.0822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4503 -0.2572 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1648 0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4503 1.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1648 0.9803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7359 0.1553 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7359 0.9803 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0487 -0.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5337 0.5678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0488 1.2352 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8793 0.5679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6496 1.8008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4503 0.5678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3038 2.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2796 2.6032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1060 2.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7359 -0.6697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8361 -1.9060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0227 -1.4946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 7 1 0 0 0 0 6 10 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 11 14 1 0 0 0 0 9 13 1 0 0 0 0 12 10 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 6 18 1 1 0 0 0 14 19 1 1 0 0 0 9 20 1 1 0 0 0 17 21 1 1 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 13 24 1 6 0 0 0 5 25 1 6 0 0 0 3 26 1 6 0 0 0 M END " Brexanolone is a neuroactive steroid gamma-aminobutyric acid (GABA) A receptor positive modulator indicated for the treatment of postpartum depression (PPD) in adults. f 0 20 1 0 0 1 1 NA 2 1 InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16-,17+,18-,19?,20-,21+/m0/s1 CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C 20 1 AURFZBICLPNKBZ-ZMFJCIRDSA-N ONP 3831 C20H34AuO9PS 678.48 4122 34031-32-8 auranofin 2 An oral chrysotherapeutic agent for the treatment of rheumatoid arthritis. Its exact mechanism of action is unknown, but it is believed to act via immunological mechanisms and alteration of lysosomal enzyme activity. Its efficacy is slightly less than that of injected gold salts, but it is better tolerated, and side effects which occur are potentially less serious. f NA 2 5330 C10H14N2O2 194.234 5325 0.63 -2 178429-62-4 78.34 0 solriamfetol 2 " -INDIGO-03252019372D 14 14 0 0 0 0 0 0 0 0999 V2000 -2.9687 1.2268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6832 0.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6832 -0.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9687 -0.4232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2543 -0.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2543 0.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5398 1.2268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8253 0.8143 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1109 1.2268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6036 0.8143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3181 1.2268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0325 0.8143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3181 2.0518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8253 -0.0107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 8 14 1 6 0 0 0 M END " The mechanism of action of solriamfetol to improve wakefulness in patients with excessive daytime sleepiness associated with narcolepsy or obstructive sleep apnea is unclear. However, solriamfetol binds to the dopamine transporter and norepinephrine transporter with low affinity and inhibits the reuptake of dopamine and norepinephrine with low potency. Solriamfetol has no appreciable binding affinity for the serotonin transporter (Ki=81.5 μM) and does not inhibit serotonin reuptake (IC50 > 100 μM). Solriamfetol improves wakefulness in patients with excessive daytime sleepiness associated with narcolepsy or obstructive sleep apnea is unclear. However, its efficacy could be mediated through its activity as a dopamine and norepinephrine reuptake inhibitor (DNRI). f 6 3 1 0 0 1 5 NA 4 2 InChI=1S/C10H14N2O2/c11-9(7-14-10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H2,12,13)/t9-/m1/s1 N[C@@H](COC(N)=O)CC1=CC=CC=C1 8 1 UCTRAOBQFUDCSR-SECBINFHSA-N ONP 5331 C29H35F3N2O3 516.605 5326 5.85 -6.21 1230487-009 62.13 1 siponimod 2 " -INDIGO-03252019372D 37 40 0 0 0 0 0 0 0 0999 V2000 -2.4107 2.3206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1252 1.9080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1252 1.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4107 0.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6962 1.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6962 1.9080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8397 0.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4107 -0.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6962 -0.5670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1252 -0.5670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4107 -0.9795 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5541 1.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2686 0.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2686 -0.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5542 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8397 -0.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9818 2.3205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2673 1.9080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4472 2.3205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1616 1.9080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8761 2.3205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1616 1.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5906 3.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8761 3.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5906 1.9080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3050 2.3205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3050 3.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0195 1.9080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0195 3.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7340 3.1455 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7340 2.3205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5590 3.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5590 2.3205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2735 1.9080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9879 2.3205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2735 1.0830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0195 1.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 7 12 1 0 0 0 0 7 16 1 0 0 0 0 6 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 23 24 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 23 27 2 0 0 0 0 24 21 2 0 0 0 0 21 25 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 31 33 1 0 0 0 0 32 33 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 28 37 1 0 0 0 0 M END " Siponimod is a sphingosine-1-phosphate (S1P) receptor modulator. Siponimod binds with high affinity to S1P receptors 1 and 5. Siponimod blocks the capacity of lymphocytes to egress from lymph nodes, reducing the number of lymphocytes in peripheral blood. The mechanism by which siponimod exerts therapeutic effects in multiple sclerosis is unknown, but may involve reduction of lymphocyte migration into the central nervous system. f 12 15 2 0 3 2 10 NA 5 1 InChI=1S/C29H35F3N2O3/c1-3-21-14-23(10-11-24(21)15-34-16-25(17-34)28(35)36)19(2)33-37-18-20-9-12-26(22-7-5-4-6-8-22)27(13-20)29(30,31)32/h9-14,22,25H,3-8,15-18H2,1-2H3,(H,35,36)/b33-19+ CCC1=CC(=CC=C1CN1CC(C1)C(O)=O)C(\C)=N\OCC1=CC=C(C2CCCCC2)C(=C1)C(F)(F)F 22 1 KIHYPELVXPAIDH-HNSNBQBZSA-N ONP 4681 C46H65N13O11S2 1040.23 4910 -1.07 -4.36 56-59-7 405.32 3 felypressin -pressin " -INDIGO-08151712072D 73 76 0 0 0 0 0 0 0 0999 V2000 3.7335 0.5072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5620 -0.2998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6167 -2.2108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7990 -2.2530 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9267 -0.3841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2697 1.2299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0436 2.3339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4743 1.8241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0924 3.5465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3779 5.6090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3779 7.2590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0036 -1.6588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1313 0.2101 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9597 -0.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1751 -0.8518 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2190 -1.9137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0144 -2.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2298 -2.7628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4452 -3.0178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2736 -3.8247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4890 -4.0797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8759 -3.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0474 -2.7207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8321 -2.4657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4013 -1.9559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8429 -3.3149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7552 -1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5836 -1.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4121 -2.8050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0252 -3.3570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8537 -4.1640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0691 -4.4189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4560 -3.8669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6275 -3.0599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9705 -1.4460 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3683 -1.7431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8828 0.6778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3244 -0.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1090 -0.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7221 -0.9783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5506 -1.7852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5067 -0.7233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7113 -0.1291 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6675 0.9328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8282 2.5889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2259 2.2918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3974 3.0988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7843 3.6508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1820 3.3537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4413 2.0368 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9997 3.3958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2589 2.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9159 0.4651 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0874 1.2720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8720 1.5270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4305 2.8860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8069 3.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8069 2.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1394 1.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3944 1.0394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2194 1.0394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5213 3.5465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3779 4.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5213 6.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8069 5.6090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8069 4.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0924 4.3715 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2358 7.2590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5213 6.8465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6635 4.3715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6635 6.8465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6635 6.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9490 7.2590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 12 3 1 0 0 0 0 17 4 1 0 0 0 0 27 5 1 0 0 0 0 37 6 1 0 0 0 0 45 7 1 0 0 0 0 52 8 1 0 0 0 0 57 9 1 0 0 0 0 63 10 1 0 0 0 0 71 11 1 0 0 0 0 13 53 1 0 0 0 0 15 2 1 1 0 0 0 15 14 1 0 0 0 0 14 13 1 0 0 0 0 15 12 1 0 0 0 0 12 16 2 0 0 0 0 25 3 1 6 0 0 0 25 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 25 17 1 0 0 0 0 17 26 2 0 0 0 0 35 4 1 6 0 0 0 35 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 29 34 1 0 0 0 0 35 27 1 0 0 0 0 27 36 2 0 0 0 0 43 5 1 6 0 0 0 43 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 2 0 0 0 0 43 37 1 0 0 0 0 37 44 2 0 0 0 0 50 6 1 6 0 0 0 50 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 2 0 0 0 0 50 45 1 0 0 0 0 45 51 2 0 0 0 0 55 7 1 1 0 0 0 55 54 1 0 0 0 0 54 53 1 0 0 0 0 55 52 1 0 0 0 0 52 56 2 0 0 0 0 62 57 2 0 0 0 0 58 57 1 1 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 8 1 0 0 0 0 58 8 1 0 0 0 0 68 69 1 0 0 0 0 69 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 9 1 6 0 0 0 67 63 1 0 0 0 0 63 70 2 0 0 0 0 10 72 1 0 0 0 0 72 71 1 0 0 0 0 71 73 2 0 0 0 0 M END " A synthetic analog of LYPRESSIN with a PHENYLALANINE substitution at residue 2. Felypressin is a vasoconstrictor with reduced antidiuretic activity. f 12 23 11 0 0 11 19 NA 24 12 InChI=1S/C46H65N13O11S2/c47-18-8-7-14-29(40(64)52-23-38(51)62)54-45(69)35-15-9-19-59(35)46(70)34-25-72-71-24-28(48)39(63)55-31(20-26-10-3-1-4-11-26)43(67)56-32(21-27-12-5-2-6-13-27)42(66)53-30(16-17-36(49)60)41(65)57-33(22-37(50)61)44(68)58-34/h1-6,10-13,28-35H,7-9,14-25,47-48H2,(H2,49,60)(H2,50,61)(H2,51,62)(H,52,64)(H,53,66)(H,54,69)(H,55,63)(H,56,67)(H,57,65)(H,58,68)/t28-,29-,30-,31-,32-,33-,34-,35-/m0/s1 NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O 39 SFKQVVDKFKYTNA-DZCXQCEKSA-N 4682 C5H11ClHgN2O2 367.2 4911 62-37-3 81.42 chlormerodrin -mer- A mercurial compound that has been used as a diuretic but is now superseded by more potent and less toxic drugs. The radiolabeled form has been used as a diagnostic and research tool. t NA 4683 C50H67N7O8 894.127 4912 8.39 -5.67 1258226-87-7 178.72 3 ombitasvir 1 -asvir " -INDIGO-08151712072D 71 76 0 0 0 0 0 0 0 0999 V2000 2.5045 -1.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7900 -2.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7900 -3.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5045 -3.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2189 -3.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2189 -2.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5045 -0.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1719 -0.4874 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9170 0.2972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0920 0.2972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8370 -0.4874 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1226 -0.0749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8864 -0.0749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1226 -0.8999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8864 -0.8999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8864 -1.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6009 -2.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3153 -1.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3153 -0.8999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6008 -0.4874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0298 -2.1374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7443 -1.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4081 -0.4874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3064 -0.8999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3064 -1.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4081 -2.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1226 -1.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0209 -2.1374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7354 -1.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7354 -0.8999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7443 -0.8999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4498 -2.1374 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2703 -2.2236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4418 -3.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7273 -3.4431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1143 -2.8911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6633 -1.3405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8223 -1.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5674 -0.8259 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6293 -1.7821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1194 -0.2128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8645 0.5718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9264 -0.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7604 -0.6544 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5055 0.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6985 0.3018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0576 0.7433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4436 1.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3643 -1.0395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4587 -2.1374 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2736 -2.2664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0842 -2.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6676 -3.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4026 -3.0813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8570 -1.6831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6434 -0.8862 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6538 -1.8966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2268 -0.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8465 -0.6726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0133 0.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0237 -0.5163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6330 0.1242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8361 0.3378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2164 0.7076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6226 1.1347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4403 -1.0997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6723 -1.3405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5045 -4.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2189 -4.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7900 -4.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5045 -5.0973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 11 12 1 1 0 0 0 8 13 1 6 0 0 0 11 14 1 6 0 0 0 8 15 1 1 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 14 23 2 0 0 0 0 14 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 22 31 2 0 0 0 0 32 29 1 6 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 32 33 1 0 0 0 0 32 36 1 0 0 0 0 32 37 1 1 0 0 0 33 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 2 0 0 0 0 39 41 1 6 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 2 0 0 0 0 46 48 1 0 0 0 0 39 49 1 1 0 0 0 50 22 1 1 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 51 54 1 0 0 0 0 51 50 1 0 0 0 0 50 52 1 0 0 0 0 51 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 2 0 0 0 0 56 58 1 1 0 0 0 56 59 1 0 0 0 0 58 60 1 0 0 0 0 58 61 1 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 62 64 2 0 0 0 0 63 65 1 0 0 0 0 56 66 1 6 0 0 0 50 67 1 6 0 0 0 4 68 1 0 0 0 0 68 69 1 0 0 0 0 68 70 1 0 0 0 0 68 71 1 0 0 0 0 M END " inhibits HCV NS5A protein f 18 26 6 0 0 6 16 NA 15 4 InChI=1S/C50H67N7O8/c1-30(2)42(53-48(62)64-8)46(60)55-28-10-12-40(55)44(58)51-35-20-14-32(15-21-35)38-26-27-39(57(38)37-24-18-34(19-25-37)50(5,6)7)33-16-22-36(23-17-33)52-45(59)41-13-11-29-56(41)47(61)43(31(3)4)54-49(63)65-9/h14-25,30-31,38-43H,10-13,26-29H2,1-9H3,(H,51,58)(H,52,59)(H,53,62)(H,54,63)/t38-,39-,40-,41-,42-,43-/m0/s1 COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)NC1=CC=C(C=C1)[C@@H]1CC[C@H](N1C1=CC=C(C=C1)C(C)(C)C)C1=CC=C(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C)C=C1 44 1 PIDFDZJZLOTZTM-KHVQSSSXSA-N OFM 5332 C25H30N6O2 446.555 5327 4.34 -4.53 1346242-81-6 77.33 0 erdafitinib 3 -tinib " -INDIGO-03252019372D 33 36 0 0 0 0 0 0 0 0999 V2000 0.5134 2.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2011 1.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2011 0.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5134 0.4696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2279 0.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2279 1.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9156 0.4696 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6300 0.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6300 1.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9156 2.1196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9423 2.1196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9423 2.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6568 1.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3713 2.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0857 1.7071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8002 2.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5147 1.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8002 2.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9423 4.5947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2279 4.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2279 3.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6568 3.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6568 4.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3445 2.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5994 2.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4244 2.9042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6794 2.1196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0119 1.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4144 1.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5134 4.5947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2011 4.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3713 4.5947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0857 4.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 2 10 2 0 0 0 0 3 7 2 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 22 23 1 0 0 0 0 19 23 2 0 0 0 0 21 12 1 0 0 0 0 12 22 2 0 0 0 0 9 24 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 24 2 0 0 0 0 25 24 1 0 0 0 0 27 29 1 0 0 0 0 20 30 1 0 0 0 0 30 31 1 0 0 0 0 23 32 1 0 0 0 0 32 33 1 0 0 0 0 M END " Erdafitinib inhibited FGFR phosphorylation and signaling and decreased cell viability in cell lines expressing FGFR genetic alterations, including point mutations, amplifications, and fusions. Erdafitinib demonstrated antitumor activity in FGFR-expressing cell lines and xenograft models derived from tumor types, including bladder cancer. f 17 8 0 0 0 0 9 NA 8 1 InChI=1S/C25H30N6O2/c1-17(2)26-8-9-31(20-10-21(32-4)13-22(11-20)33-5)19-6-7-23-24(12-19)29-25(15-27-23)18-14-28-30(3)16-18/h6-7,10-17,26H,8-9H2,1-5H3 COC1=CC(=CC(OC)=C1)N(CCNC(C)C)C1=CC2=NC(=CN=C2C=C1)C1=CN(C)N=C1 22 1 OLAHOMJCDNXHFI-UHFFFAOYSA-N ONP 5333 C19H22F3N5O2S 441.47 5328 2.47 -4.92 1217486-61-7 101.21 0 alpelisib 3 -lisib " -INDIGO-03252019372D 30 32 0 0 0 0 0 0 0 0999 V2000 -1.1589 1.3552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8263 1.8402 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4937 1.3552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2388 0.5707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4138 0.5707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2082 1.7677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9227 3.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6371 2.5928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6371 1.7677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9227 1.3552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2082 2.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3516 1.3552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0661 1.7677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8009 0.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9023 0.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7805 1.3553 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0661 2.5927 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.7805 2.1802 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7237 -0.0968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4444 1.7677 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2701 1.3552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9845 1.7677 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2701 0.5302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0780 2.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2531 2.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6434 1.2712 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3192 1.7444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6434 0.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9289 0.0337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3579 0.0337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 1 2 0 0 0 0 2 1 1 0 0 0 0 3 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 7 11 2 0 0 0 0 10 6 2 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 4 19 1 0 0 0 0 1 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 24 27 1 0 0 0 0 25 22 1 0 0 0 0 22 26 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 26 28 1 1 0 0 0 M END " Alpelisib is an inhibitor of phosphatidylinositol-3- kinase (PI3K) with inhibitory activity predominantly against PI3Kalpha. Gain-of-function mutations in the gene encoding the catalytic alpha-subunit of PI3K (PIK3CA) lead to activation of PI3Kalpha and Akt-signaling, cellular transformation and the generation of tumors in in vitro and in vivo models. f 8 9 2 0 3 2 5 NA 7 2 InChI=1S/C19H22F3N5O2S/c1-10-14(11-6-7-24-13(9-11)18(2,3)19(20,21)22)30-16(25-10)26-17(29)27-8-4-5-12(27)15(23)28/h6-7,9,12H,4-5,8H2,1-3H3,(H2,23,28)(H,25,26,29)/t12-/m0/s1 CC1=C(SC(NC(=O)N2CCC[C@H]2C(N)=O)=N1)C1=CC(=NC=C1)C(C)(C)C(F)(F)F 19 1 STUWGJZDJHPWGZ-LBPRGKRZSA-N ONP 4669 C30H32F6N4O 578.603 4898 6.76 -5.31 290297-26-6 39.68 2 netupitant 1 -pitant " -INDIGO-08151712072D 41 44 0 0 0 0 0 0 0 0999 V2000 -2.1509 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8654 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8654 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1509 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4364 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4364 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7220 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5798 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2943 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0088 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0088 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2943 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5798 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7232 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1509 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8654 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8654 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1509 -3.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4364 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4364 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5798 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0075 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7219 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7070 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0075 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4215 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1359 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4215 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1359 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8504 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8504 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1359 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8504 2.0625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4215 2.0625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1359 2.4750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5649 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2793 -0.4125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5649 -1.6500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2793 -1.2375 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2945 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1195 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 9 13 1 0 0 0 0 12 8 1 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 4 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 24 26 1 0 0 0 0 27 28 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 27 31 2 0 0 0 0 28 26 2 0 0 0 0 26 29 1 0 0 0 0 27 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 30 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 M END " Netupitant is a selective antagonist of human substance P/neurokinin 1 (NK-1) receptors. Delayed emesis has been largely associated with the activation of tachykinin family neurokinin 1 (NK-1) receptors (broadly distributed in the central and peripheral nervous systems) by substance P. As shown in in vitro and in vivo studies, netupitant inhibits substance P mediated responses. f 17 12 1 0 6 1 7 NA 5 0 InChI=1S/C30H32F6N4O/c1-19-8-6-7-9-23(19)24-17-26(40-12-10-38(4)11-13-40)37-18-25(24)39(5)27(41)28(2,3)20-14-21(29(31,32)33)16-22(15-20)30(34,35)36/h6-9,14-18H,10-13H2,1-5H3 CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=C(C)C=CC=C1)N1CCN(C)CC1 24 1 WAXQNWCZJDTGBU-UHFFFAOYSA-N ONP 5439 C29H32N6O4S 560.67 5341 6.58 -4.04 950769-58-1 106.16 2 quizartinib -tinib " -INDIGO-03252019372D 40 45 0 0 0 0 0 0 0 0999 V2000 -4.2411 1.8741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9555 1.4616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9555 0.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2411 0.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5266 0.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5266 1.4616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7420 0.3817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2571 1.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7420 1.7165 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.6700 1.8741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3845 1.4616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0990 1.8741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8134 1.4616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5279 1.8741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2424 1.4616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2424 0.6366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5279 0.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8134 0.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2572 -0.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4725 -0.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4725 0.7941 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0436 -0.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7581 -0.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7581 -1.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0436 -1.6809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6709 -1.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6709 -0.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3854 -1.6809 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0998 -1.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8143 -1.6809 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5288 -1.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1962 -1.7533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7837 -0.4838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6087 -0.4838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8636 -1.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0998 -0.4434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5781 -1.6809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2926 -1.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9526 -2.4159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2035 -2.4159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 13 1 0 0 0 0 14 13 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 7 19 1 0 0 0 0 8 21 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 22 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 32 35 2 0 0 0 0 32 31 1 0 0 0 0 31 33 2 0 0 0 0 29 36 2 0 0 0 0 37 38 1 0 0 0 0 37 35 1 0 0 0 0 23 20 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 M END " Quizartinib is the most selective type II FLT3 inhibitor and has shown the strongest single-agent activity in patient population with R/R-AML (acute myeloid leukemia) with FLT3 mutations. The FLT3 tyrosine kinase inhibitors act as direct inhibitors of FLT3 via competitive inhibition of ATP-binding sites in the FLT3 receptor. Type II FLT3 inhibitors bind the FLT3 receptor in the inactive conformation in a region adjacent to the ATP-binding domain. As a result of this binding affinity, these inhibitors prevent activity of ITD (the internal tandem duplication) mutations but do not target TKD (the tyrosine kinase domain) mutations f 18 10 1 0 0 1 8 NA 10 2 InChI=1S/C29H32N6O4S/c1-29(2,3)25-17-26(33-39-25)32-27(36)30-20-6-4-19(5-7-20)22-18-35-23-9-8-21(16-24(23)40-28(35)31-22)38-15-12-34-10-13-37-14-11-34/h4-9,16-18H,10-15H2,1-3H3,(H2,30,32,33,36) CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C=C2)C2=CN3C(SC4=C3C=CC(OCCN3CCOCC3)=C4)=N2)=NO1 32 CVWXJKQAOSCOAB-UHFFFAOYSA-N 4819 5039 1401-55-4 tannic acid 1 f NA 1 4818 INa 153.896 5038 7790-26-3 sodium iodide (131I) 5 f NA 5 5334 C50H68N14O10 1025.182 5329 -1.79 -4.73 189691-06-3 378.97 3 bremelanotide 1 " -INDIGO-03252019372D 74 78 0 0 1 0 0 0 0 0999 V2000 -3.5246 -8.5105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2999 -8.7926 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7723 -9.4269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2124 -10.1246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9066 -10.8909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0121 -9.9216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8285 -10.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5263 -9.8668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2563 -10.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9541 -9.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6842 -10.1950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.3819 -9.7549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.1120 -10.1391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1443 -10.9634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8098 -9.6989 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.7775 -8.8745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.0474 -8.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3496 -8.9305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0151 -7.6660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.2850 -7.2818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5872 -7.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6196 -8.5463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8572 -7.3377 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1594 -7.7779 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4293 -7.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3970 -6.5693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7315 -7.8339 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0015 -7.4497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3037 -7.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5821 -7.4899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6992 -7.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9692 -6.6253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8509 -5.8088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0378 -5.6690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6536 -6.3991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2292 -6.9901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8249 -6.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5226 -6.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2527 -6.4574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9505 -6.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9182 -5.1929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1881 -4.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4903 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7129 -7.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6805 -6.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3783 -5.9613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3460 -5.1369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.0438 -4.6967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0115 -3.8724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.7738 -5.0809 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.5399 -10.0831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2376 -9.6429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0039 -9.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5315 -9.3145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.0913 -8.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3153 -7.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7397 -7.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9401 -7.4347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7160 -8.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2917 -8.8197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7165 -11.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4466 -11.4036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0187 -11.4596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8101 -8.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0957 -8.5105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8101 -9.7480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3812 -8.9230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0957 -7.6855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3812 -7.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3812 -6.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6667 -6.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6667 -8.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0477 -8.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6667 -7.6855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 1 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 15 13 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 19 17 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 23 21 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 27 25 1 0 0 0 0 27 28 1 6 0 0 0 28 29 1 0 0 0 0 2 29 1 0 0 0 0 29 30 2 0 0 0 0 27 31 1 1 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 32 36 1 0 0 0 0 23 37 1 1 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 38 43 1 0 0 0 0 19 44 1 6 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 15 51 1 6 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 55 60 1 0 0 0 0 52 60 1 0 0 0 0 11 61 1 1 0 0 0 61 62 2 0 0 0 0 61 63 1 0 0 0 0 1 64 1 0 0 0 0 65 64 1 0 0 0 0 64 66 2 0 0 0 0 65 67 1 6 0 0 0 65 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 72 74 2 0 0 0 0 M END " Bremelanotide is a melanocortin receptor (MCR) agonist that nonselectively activates several receptor subtypes with the following order of potency: MC1R, MC4R, MC3R, MC5R, MC2R. The mechanism by which VYLEESI improves HSDD in women is unknown. The MC1R is expressed on melanocytes; binding at this receptor leads to melanin expression and increased pigmentation f 17 23 10 0 0 10 17 NA 24 13 InChI=1S/C50H68N14O10/c1-3-4-16-35(58-29(2)65)43(67)64-41-25-42(66)54-20-11-10-18-37(49(73)74)60-46(70)39(23-31-26-56-34-17-9-8-15-33(31)34)62-44(68)36(19-12-21-55-50(51)52)59-45(69)38(22-30-13-6-5-7-14-30)61-47(71)40(63-48(41)72)24-32-27-53-28-57-32/h5-9,13-15,17,26-28,35-41,56H,3-4,10-12,16,18-25H2,1-2H3,(H,53,57)(H,54,66)(H,58,65)(H,59,69)(H,60,70)(H,61,71)(H,62,68)(H,63,72)(H,64,67)(H,73,74)(H4,51,52,55)/t35-,36-,37-,38+,39-,40-,41-/m0/s1 CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CN=CN2)NC1=O)C(O)=O 43 1 FFHBJDQSGDNCIV-MFVUMRCOSA-N ONP 5335 C17H11F6N7O 443.313 5330 2.96 -4.9 1393477-72-9 97.62 0 selinexor 1 " -INDIGO-03252019372D 31 33 0 0 0 0 0 0 0 0999 V2000 -3.1696 1.8518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8841 1.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8841 0.6143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1696 0.2018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4552 0.6143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4552 1.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7407 0.2018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1696 2.6768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5986 0.2018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4552 3.0893 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.8841 3.0893 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1696 3.5018 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5986 -0.6232 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.3131 0.6143 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.3131 -0.2107 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0733 0.6867 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4858 -0.5828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6608 -0.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4058 0.2018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3086 0.6143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0231 0.2018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0231 -0.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7376 -1.0357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3086 -1.0357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4520 -0.6232 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1665 -1.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8810 -0.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1665 -1.8607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8810 -2.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5954 -1.8607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5954 -1.0357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 1 8 1 0 0 0 0 3 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 16 19 1 0 0 0 0 16 7 2 0 0 0 0 7 17 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 27 31 2 0 0 0 0 27 26 1 0 0 0 0 26 28 2 0 0 0 0 M END " Selinexor reversibly inhibits nuclear export of tumor suppressor proteins (TSPs), growth regulators, and mRNAs of oncogenic proteins by blocking exportin 1(XPO1) f 12 2 3 0 6 1 7 NA 8 2 InChI=1S/C17H11F6N7O/c18-16(19,20)11-5-10(6-12(7-11)17(21,22)23)15-26-9-30(29-15)4-1-14(31)28-27-13-8-24-2-3-25-13/h1-9H,(H,25,27)(H,28,31)/b4-1- FC(F)(F)C1=CC(=CC(=C1)C1=NN(\C=C/C(=O)NNC2=NC=CN=C2)C=N1)C(F)(F)F 20 1 DEVSOMFAQLZNKR-RJRFIUFISA-N ONP 4670 C49H54F2N8O6 889.018 4899 6.71 -5.36 1256388-51-8 174.64 3 ledipasvir 6 -asvir " -INDIGO-08151712072D 66 75 0 0 0 0 0 0 0 0999 V2000 4.9500 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2355 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2355 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6645 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6645 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4490 -0.0487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9340 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4491 1.2861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5211 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8066 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0921 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0921 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8066 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5211 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3076 -1.2862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8226 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3075 0.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3334 -1.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1515 -2.1261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9720 -2.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7590 0.6187 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4734 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7590 1.4437 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4734 0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1879 0.6187 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1879 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4734 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7590 -1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1879 -1.0313 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1879 -1.8563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4734 -2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4734 -3.0938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7590 -1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7590 -3.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9024 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6169 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9024 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6724 1.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5930 0.4612 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3075 0.8737 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1584 -1.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6434 -0.7913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4280 -1.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4280 -1.8712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6434 -2.1261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0954 -0.5613 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0954 0.2637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8800 0.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3649 -0.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8800 -0.8162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4280 0.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6743 0.4131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4280 1.5737 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7135 1.9862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1425 1.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1425 2.8112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8569 1.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9990 1.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2846 1.9862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9990 0.7487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4299 1.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0794 0.2637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0793 -0.5613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0954 -1.3863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 3 10 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 10 2 0 0 0 0 11 10 1 0 0 0 0 17 18 1 0 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 16 22 2 0 0 0 0 17 19 2 0 0 0 0 16 17 1 0 0 0 0 23 8 1 6 0 0 0 25 24 1 1 0 0 0 26 27 1 0 0 0 0 27 28 1 1 0 0 0 24 28 1 0 0 0 0 25 23 1 0 0 0 0 23 26 1 0 0 0 0 26 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 34 36 1 0 0 0 0 31 37 1 6 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 25 40 1 0 0 0 0 40 27 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 20 43 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 43 44 1 0 0 0 0 43 47 2 0 0 0 0 48 45 1 6 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 48 49 1 0 0 0 0 48 52 1 0 0 0 0 49 53 1 0 0 0 0 53 54 2 0 0 0 0 53 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 1 6 0 0 0 57 58 1 0 0 0 0 57 59 1 0 0 0 0 56 60 1 0 0 0 0 60 61 1 0 0 0 0 60 62 2 0 0 0 0 61 63 1 0 0 0 0 64 65 1 0 0 0 0 65 51 1 0 0 0 0 51 64 1 0 0 0 0 48 66 1 1 0 0 0 M END " an inhibitor of the HCV NS5A protein, which is required for viral replication f 22 23 4 0 2 4 12 NA 14 4 InChI=1S/C49H54F2N8O6/c1-24(2)39(56-46(62)64-5)44(60)58-23-48(15-16-48)21-38(58)42-52-22-37(55-42)28-9-13-32-31-12-8-26(18-33(31)49(50,51)34(32)19-28)27-10-14-35-36(20-27)54-43(53-35)41-29-7-11-30(17-29)59(41)45(61)40(25(3)4)57-47(63)65-6/h8-10,12-14,18-20,22,24-25,29-30,38-41H,7,11,15-17,21,23H2,1-6H3,(H,52,55)(H,53,54)(H,56,62)(H,57,63)/t29-,30+,38-,39-,40-,41-/m0/s1 COC(=O)N[C@@H](C(C)C)C(=O)N1CC2(CC2)C[C@H]1C1=NC(=CN1)C1=CC=C2C3=CC=C(C=C3C(F)(F)C2=C1)C1=CC2=C(NC(=N2)[C@@H]2[C@H]3CC[C@H](C3)N2C(=O)[C@@H](NC(=O)OC)C(C)C)C=C1 55 3 VRTWBAAJJOHBQU-KMWAZVGDSA-N ONP 4658 C13H8N6 248.249 4888 0.92 -3.5 577778-58-6 91.14 0 topiroxostat -xostat " -INDIGO-08151712082D 19 21 0 0 0 0 0 0 0 0999 V2000 -5.5393 1.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2538 0.9134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2538 0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5393 -0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8248 0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8248 0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1103 -0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0241 -1.1446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2172 -1.3161 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8047 -0.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3567 0.0114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9842 -0.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4992 -1.1828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6787 -1.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3432 -0.3429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8281 0.3245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6486 0.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5393 2.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5393 2.9759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 10 12 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 13 1 0 0 0 0 12 17 2 0 0 0 0 1 18 1 0 0 0 0 18 19 3 0 0 0 0 M END " xanthine oxidoreductase inhibitor f 12 0 0 1 0 0 2 NA 6 1 InChI=1S/C13H8N6/c14-8-11-7-10(3-6-16-11)13-17-12(18-19-13)9-1-4-15-5-2-9/h1-7H,(H,17,18,19) N#CC1=NC=CC(=C1)C1=NNC(=N1)C1=CC=NC=C1 18 UBVZQGOVTLIHLH-UHFFFAOYSA-N 5437 C21H25ClO5S 424.94 5339 3.66 -4.01 1018899-04-1 79.15 0 sotagliflozin -gliflozin " -INDIGO-03252019372D 28 30 0 0 0 0 0 0 0 0999 V2000 -3.4375 1.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1520 0.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1520 -0.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4375 -0.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7230 -0.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7230 0.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0086 1.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2941 0.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5796 1.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2941 -0.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5796 -0.6465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1348 -0.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1348 0.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8664 -0.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6015 -0.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2934 -0.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8493 1.0036 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5638 2.2411 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8493 1.8286 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5638 0.5911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2782 1.0036 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2782 1.8286 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9927 0.5911 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7072 1.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9927 2.2411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5638 3.0661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1348 2.2411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0086 -0.6464 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 9 13 2 0 0 0 0 9 8 1 0 0 0 0 8 10 2 0 0 0 0 3 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 13 1 1 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 18 22 1 0 0 0 0 19 17 1 0 0 0 0 17 20 1 0 0 0 0 21 23 1 1 0 0 0 23 24 1 0 0 0 0 22 25 1 6 0 0 0 18 26 1 1 0 0 0 19 27 1 6 0 0 0 10 28 1 0 0 0 0 M END " Sotagliflozin is a dual inhibitor of sodium glucose cotransporter type 1 (SGLT1) and SGLT2. Local intestinal inhibition of SGLT1, the major transporter for glucose absorption, delays and reduces glucose absorption in the proximal intestine, resulting in a blunting and delay of postprandial hyperglycaemia. SGLT2 is the predominant transporter responsible for reabsorption of glucose from the glomerular filtrate back into the circulation. By inhibiting SGLT2, sotagliflozin reduces renal reabsorption of filtered glucose and lowers the renal threshold for glucose, and thereby increases urinary glucose excretion f 12 9 0 0 1 0 6 NA 5 3 InChI=1S/C21H25ClO5S/c1-3-26-15-7-4-12(5-8-15)10-14-11-13(6-9-16(14)22)20-18(24)17(23)19(25)21(27-20)28-2/h4-9,11,17-21,23-25H,3,10H2,1-2H3/t17-,18-,19+,20+,21-/m1/s1 CCOC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@@H]2O[C@H](SC)[C@@H](O)[C@H](O)[C@H]2O)C=C1 16 QKDRXGFQVGOQKS-CRSSMBPESA-N 4671 C18H26N4O23P4 790.306 4900 -5.91 -1.76 59985-21-6 393.55 3 diquafosol " -INDIGO-08151712072D 49 52 0 0 0 0 0 0 0 0999 V2000 -2.9759 1.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6904 1.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6904 0.7071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9759 0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2614 0.7071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2614 1.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9759 -0.5304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4048 1.9446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5470 0.2946 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8795 0.7796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2920 -0.4899 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4670 -0.4899 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2121 0.2946 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5725 0.5496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7770 -1.1574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0179 -1.1574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1856 -0.0025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1856 -0.8275 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.9001 -1.2400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9001 -0.4150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1783 -1.6525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6146 -0.8275 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.3290 -1.2400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0435 -0.8275 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.7580 -1.2400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6146 -0.0025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6146 -1.6525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0435 -0.0025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0435 -1.6525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4724 -0.8275 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.1869 -1.2400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9014 -0.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6159 -1.2400 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4724 -0.0025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4724 -1.6525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2833 -0.7550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8708 -2.0246 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6958 -2.0246 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9507 -1.2400 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6652 -0.8275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3796 0.4101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6652 -0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3796 -1.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0941 -0.8275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0941 -0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8086 0.4100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3796 -2.0650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3859 -2.6920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1807 -2.6920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 2 0 0 0 0 2 8 2 0 0 0 0 9 5 1 6 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 10 13 1 0 0 0 0 10 9 1 0 0 0 0 9 11 1 0 0 0 0 13 14 1 6 0 0 0 11 15 1 1 0 0 0 12 16 1 1 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 24 28 2 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 33 32 1 1 0 0 0 30 34 2 0 0 0 0 30 35 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 36 39 1 0 0 0 0 36 33 1 0 0 0 0 33 37 1 0 0 0 0 39 40 1 1 0 0 0 41 42 2 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 41 45 1 0 0 0 0 42 40 1 0 0 0 0 40 43 1 0 0 0 0 45 46 2 0 0 0 0 43 47 2 0 0 0 0 37 48 1 6 0 0 0 38 49 1 6 0 0 0 M END " purinoceptor P2Y(2) receptor agonist f 0 10 8 0 0 4 14 NA 27 10 InChI=1S/C18H26N4O23P4/c23-9-1-3-21(17(29)19-9)15-13(27)11(25)7(41-15)5-39-46(31,32)43-48(35,36)45-49(37,38)44-47(33,34)40-6-8-12(26)14(28)16(42-8)22-4-2-10(24)20-18(22)30/h1-4,7-8,11-16,25-28H,5-6H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,19,23,29)(H,20,24,30)/t7-,8-,11-,12-,13-,14-,15-,16-/m1/s1 O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O)N1C=CC(=O)NC1=O 36 NMLMACJWHPHKGR-NCOIDOBVSA-N 4820 5040 9004-07-3 chymotrypsin -ase A serine endopeptidase secreted by the pancreas as its zymogen, CHYMOTRYPSINOGEN and carried in the pancreatic juice to the duodenum where it is activated by TRYPSIN. It selectively cleaves aromatic amino acids on the carboxyl side. f NA 5440 C12H20N4O6S 348.37 5342 -4.53 -2.08 1174018-99-5 128.28 0 relebactam -bactam " -INDIGO-03252019372D 23 25 0 0 0 0 0 0 0 0999 V2000 2.3884 2.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6739 1.7295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6739 0.9045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3884 0.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1029 0.9045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1029 1.7295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9595 0.4920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2450 0.9045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4695 0.4920 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2450 1.7295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2128 0.8499 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.9561 0.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1396 -0.3123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6253 -0.9573 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8003 -0.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2859 -0.3123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6912 0.8665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6320 0.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8315 -0.7616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5234 -0.3123 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1909 -0.7972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0084 0.3551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0043 0.3288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 9 8 1 6 0 0 0 8 10 2 0 0 0 0 11 12 1 1 0 0 0 12 13 1 0 0 0 0 14 13 1 1 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 9 1 0 0 0 0 9 11 1 0 0 0 0 12 17 2 0 0 0 0 11 18 1 0 0 0 0 14 18 1 0 0 0 0 13 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 2 0 0 0 0 M END " RECARBRIO is a combination of imipenem/cilastatin and relebactam. Imipenem is a penem antibacterial drug, cilastatin sodium is a renal dehydropeptidase inhibitor, and relebactam is a beta lactamase inhibitor. Cilastatin limits the renal metabolism of imipenem and does not have antibacterial activity. The bactericidal activity of imipenem results from binding to PBP 2 and PBP 1B in Enterobacteriaceae and Pseudomonas aeruginosa and the subsequent inhibition of penicillin binding proteins (PBPs). Inhibition of PBPs leads to the disruption of bacterial cell wall synthesis. Imipenem is stable in the presence of some beta lactamases. Relebactam has no intrinsic antibacterial activity. Relebactam protects imipenem from degradation by certain serine beta lactamases such as Sulhydryl Variable (SHV), Temoneira (TEM), Cefotaximase-Munich 13 Reference ID: 4462927 (CTX-M), Enterobacter cloacae P99 (P99), Pseudomonas-derived cephalosporinase (PDC), and Klebsiella-pneumoniae carbapenemase (KPC) f 0 10 2 0 0 2 4 NA 10 3 InChI=1S/C12H20N4O6S/c17-11(14-8-3-5-13-6-4-8)10-2-1-9-7-15(10)12(18)16(9)22-23(19,20)21/h8-10,13H,1-7H2,(H,14,17)(H,19,20,21)/t9-,10+/m1/s1 OS(=O)(=O)ON1[C@H]2C[N@]([C@@H](CC2)C(=O)NC2CCNCC2)C1=O 19 SMOBCLHAZXOKDQ-ZJUUUORDSA-N ONP 5442 C20H15ClF3N5 417.82 5343 4.39 -5.12 1029044-16-3 66.49 0 pexidartinib 1 -tinib " -INDIGO-03252019372D 29 32 0 0 0 0 0 0 0 0999 V2000 7.5113 -8.8307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7968 -9.2432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7968 -10.0683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5113 -10.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2258 -10.0683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2258 -9.2432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9402 -8.8307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0823 -10.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3679 -10.0682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6534 -10.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9389 -10.0682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2244 -10.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2244 -11.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9389 -11.7182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6534 -11.3057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5100 -11.7182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7955 -11.3057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0109 -10.2258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5260 -10.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0109 -11.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7955 -10.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2945 -10.9795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6301 -11.7332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1452 -12.4006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6753 -12.3144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9402 -8.0057 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.6547 -9.2432 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.6547 -8.4182 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5197 -13.1357 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 20 17 1 0 0 0 0 17 21 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 19 22 2 0 0 0 0 20 25 2 0 0 0 0 20 19 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 24 29 1 0 0 0 0 M END " Pexidartinib is a small molecule tyrosine kinase inhibitor that targets colony stimulating factor 1 receptor (CSF1R), KIT proto-oncogene receptor tyrosine kinase (KIT), and FMS-like tyrosine kinase 3 (FLT3) harboring an internal tandem duplication (ITD) mutation. Overexpression of the CSF1R ligand promotes cell proliferation and accumulation in the synovium. In vitro, pexidartinib inhibited proliferation of cell lines dependent on CSF1R and ligand-induced autophosphorylation of CSF1R. Pexidartinib also inhibited the proliferation of a CSF1R dependent cell line in vivo. f 17 3 0 0 4 0 6 NA 5 2 InChI=1S/C20H15ClF3N5/c21-15-6-16-14(10-28-19(16)29-11-15)5-12-2-4-18(26-7-12)27-9-13-1-3-17(25-8-13)20(22,23)24/h1-4,6-8,10-11H,5,9H2,(H,26,27)(H,28,29) FC(F)(F)C1=CC=C(CNC2=NC=C(CC3=CNC4=NC=C(Cl)C=C34)C=C2)C=N1 22 1 JGWRKYUXBBNENE-UHFFFAOYSA-N ONP 4672 C267H404N72O78S6 6062.96 4901 160337-95-1 2437.98 insulin glargine 18 A recombinant LONG ACTING INSULIN and HYPOGLYCEMIC AGENT that is used to manage BLOOD GLUCOSE in patients with DIABETES MELLITUS. f NA 12 4742 4969 219685-50-4 eculizumab 1 -zumab a recombinant humanized monoclonal IgG2/4k antibody produced by murine myeloma cell culture, specifically binds to the complement protein C5 with high affinity, thereby inhibiting its cleavage to C5a and C5b and preventing the generation of the terminal complement complex C5b-9 f NA 1 4674 C31H33N5O4 539.636 4903 3.08 -4.24 656247-17-5 94.22 1 nintedanib 2 -anib " -INDIGO-08151712082D 40 44 0 0 0 0 0 0 0 0999 V2000 -6.7768 -1.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4913 -1.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4913 -0.2128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7768 0.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0623 -0.2128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0623 -1.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3479 0.1997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6334 -1.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6334 -0.2128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2057 0.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2057 1.0247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9202 -0.2128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6347 0.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9189 0.1997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9189 -1.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9189 -2.2753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2045 -1.0378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6334 -2.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6334 -3.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9189 -3.9253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2045 -3.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2045 -2.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4900 -1.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7755 -1.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4900 -2.2753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7755 -2.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0611 -2.2753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0611 -1.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3466 -2.6878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3679 -2.2753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3466 -3.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0823 -2.6878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3679 -1.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0823 -1.0378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7968 0.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0823 -0.2128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7968 -1.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5113 -1.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5113 -0.2128 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2257 0.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 8 9 1 0 0 0 0 7 9 1 0 0 0 0 7 5 1 0 0 0 0 6 8 1 0 0 0 0 3 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 9 14 2 0 0 0 0 8 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 16 18 2 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 24 28 1 0 0 0 0 24 23 2 0 0 0 0 23 25 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 35 36 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 35 39 1 0 0 0 0 36 34 1 0 0 0 0 34 37 1 0 0 0 0 39 40 1 0 0 0 0 M END " f 18 8 5 0 0 3 8 NA 9 2 InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38)/b29-28- COC(=O)C1=CC2=C(C=C1)\C(=C(\NC1=CC=C(C=C1)N(C)C(=O)CN1CCN(C)CC1)C1=CC=CC=C1)C(=O)N2 32 1 XZXHXSATPCNXJR-ZIADKAODSA-N ONP 4655 4885 923950-08-7 dulaglutide 4 -glutide a glucagon-like peptide-1 receptor agonist; GLP-1 immunoglobulin G (IgG4) Fc fusion protein with extended activity f NA 2 4656 C25H39NO3 401.591 4886 9.52 -7.51 282526-98-1 47.89 1 cetilistat -listat " -INDIGO-08151712082D 29 30 0 0 0 0 0 0 0 0999 V2000 -5.6571 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3716 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3716 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6571 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9427 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9427 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2282 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2282 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5137 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5137 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0861 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2282 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7993 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0848 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3703 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6559 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0586 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7731 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4876 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2020 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9165 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6310 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3454 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0599 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7744 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4889 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2033 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9178 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6323 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 7 10 2 0 0 0 0 5 8 1 0 0 0 0 7 6 1 0 0 0 0 3 11 1 0 0 0 0 8 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 14 15 1 0 0 0 0 M END " lipase inhibitor in randomized, placebo-controlled study of weight reduction in obese patients (3/2007) f 6 17 2 0 0 2 16 NA 4 0 InChI=1S/C25H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28-25-26-23-18-17-21(2)20-22(23)24(27)29-25/h17-18,20H,3-16,19H2,1-2H3 CCCCCCCCCCCCCCCCOC1=NC2=C(C=C(C)C=C2)C(=O)O1 13 MVCQKIKWYUURMU-UHFFFAOYSA-N 5443 C14H12F3N3O5 359.261 5344 2.79 -4.49 187235-37-6 91.33 0 pretomanid 1 " -INDIGO-03252019372D 25 27 0 0 0 0 0 0 0 0999 V2000 -4.6429 -0.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3573 -0.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3573 -1.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6429 -1.7402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 -1.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 -0.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2139 -0.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 -0.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7850 -0.0902 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0705 1.1473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7850 0.7348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.0902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.7348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4285 -0.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 0.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4286 0.9897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7385 0.3223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1510 1.0368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1510 -0.3922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0718 -1.7402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7863 -1.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5007 -1.7402 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.7863 -0.5027 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.5007 -0.9152 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 8 1 6 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 11 9 1 0 0 0 0 9 12 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 13 15 1 0 0 0 0 14 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 3 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 M END " Pretomanid Tablet is a nitroimidazooxazine antimycobacterial drug. Pretomanid kills actively replicating M. tuberculosis by inhibiting mycolic acid biosynthesis, thereby blocking cell wall production. Under anaerobic conditions, against non-replicating bacteria, pretomanid acts as a respiratory poison following nitric oxide release f 9 5 0 0 3 0 6 NA 8 0 InChI=1S/C14H12F3N3O5/c15-14(16,17)25-10-3-1-9(2-4-10)7-23-11-5-19-6-12(20(21)22)18-13(19)24-8-11/h1-4,6,11H,5,7-8H2/t11-/m0/s1 FC(F)(F)OC1=CC=C(CO[C@@H]2COC3=NC(=CN3C2)N(=O)=O)C=C1 17 1 ZLHZLMOSPGACSZ-NSHDSACASA-N ONP 5444 C31H34F2N6O2 560.65 5345 5.16 -4.8 1108743-60-7 85.52 2 entrectinib 2 -tinib " -INDIGO-03252019372D 41 46 0 0 0 0 0 0 0 0999 V2000 -6.9643 -0.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6788 -0.4357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6788 -1.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9643 -1.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2498 -1.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2498 -0.4357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5353 -1.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8209 -1.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1281 -0.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8353 -0.4358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0993 -1.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3922 -1.2358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4066 -0.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6033 -1.4770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1300 -0.8012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6265 -0.1423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2131 -2.1915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3881 -2.1915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9756 -2.9059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9756 -1.4770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9756 -0.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3881 -0.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1506 -1.4770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2619 -0.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1506 -0.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2619 -2.1915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0869 -2.1915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3244 -1.4770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4994 -1.4770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4994 -2.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3244 -2.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7369 -2.1914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2619 0.6664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2868 2.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1381 1.3880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0868 0.6520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5117 1.3592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1117 2.0808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5366 2.7879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9643 0.8018 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.3932 -1.6732 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 12 13 1 0 0 0 0 8 11 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 20 1 0 0 0 0 21 22 2 0 0 0 0 24 25 2 0 0 0 0 20 23 2 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 28 32 1 0 0 0 0 29 27 1 0 0 0 0 27 30 1 0 0 0 0 25 33 1 0 0 0 0 34 35 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 34 38 1 0 0 0 0 35 33 1 0 0 0 0 33 36 1 0 0 0 0 1 2 2 0 0 0 0 3 4 2 0 0 0 0 5 6 2 0 0 0 0 10 8 2 0 0 0 0 9 13 2 0 0 0 0 11 12 2 0 0 0 0 18 19 2 0 0 0 0 22 20 1 0 0 0 0 21 25 1 0 0 0 0 23 24 1 0 0 0 0 38 39 1 0 0 0 0 1 40 1 0 0 0 0 3 41 1 0 0 0 0 M END " Entrectinib is an inhibitor of the tropomyosin receptor tyrosine kinases (TRK) TRKA, TRKB, and TRKC (encoded by the neurotrophic tyrosine receptor kinase [NTRK] genes NTRK1, NTRK2, and NTRK3, respectively), proto-oncogene tyrosine-protein kinase ROS1 (ROS1), and anaplastic lymphoma kinase (ALK). f 19 11 1 0 2 1 7 NA 8 3 InChI=1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40) CN1CCN(CC1)C1=CC(NC2CCOCC2)=C(C=C1)C(=O)NC1=NNC2=CC=C(CC3=CC(F)=CC(F)=C3)C=C12 32 1 HAYYBYPASCDWEQ-UHFFFAOYSA-N ONP 4657 C5H4FN3O2 157.104 4887 1.02 -1.26 259793-96-9 89.1 0 favipiravir -vir " -INDIGO-08151712082D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.1491 1.0607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8636 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8636 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1491 -0.5893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4346 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4346 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2798 1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2798 1.8857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9943 0.6482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2798 -0.5893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5780 1.0607 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 M END " A pyrazinecarboxamide derivative with activity against RNA viruses. Favipiravir is converted to the ribofuranosyltriphosphate derivative by host enzymes and selectively inhibits the influenza viral RNA-dependent RNA polymerase. Several studies reported the use of favipiravir for the treatment of COVID-19 but additional data are needed to substantiate the initial reports. Given the lack of pharmacokinetic and safety data for the high favipiravir dosages proposed for treatment of COVID-19, the drug should be used with caution at such dosages. f 4 0 1 0 1 1 1 NA 5 2 InChI=1S/C5H4FN3O2/c6-2-1-8-5(11)3(9-2)4(7)10/h1H,(H2,7,10)(H,8,11) NC(=O)C1=NC(F)=CN=C1O 7 ZCGNOVWYSGBHAU-UHFFFAOYSA-N 4837 C258H384N64O78S6 5822.64 5057 207748-29-6 2293.28 insulin glulisine 2 Insulin glulisine [rDNA origin] is a rapid-acting human insulin analog used to lower blood glucose. Insulin glulisine is produced by recombinant DNA technology utilizing a non-pathogenic laboratory strain of Escherichia coli (K12). Insulin glulisine differs from human insulin in that the amino acid asparagine at position B3 is replaced by lysine and the lysine in position B29 is replaced by glutamic acid. f NA 1 4659 C35H46ClN5O9S 748.29 4889 5.67 -5.4 630420-16-5 182.33 3 asunaprevir -previr " -INDIGO-08151712082D 55 59 0 0 0 0 0 0 0 0999 V2000 -0.4714 1.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1859 1.1197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1859 0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4714 -0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2430 0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2430 1.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4714 -0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2430 -1.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9575 -0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9575 -0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2430 -2.1804 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9575 1.5321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9575 2.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9004 -0.1179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6148 0.2946 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0998 0.9621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8844 0.7072 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8844 -0.1179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0998 -0.3728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0315 0.8780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5988 1.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3133 0.7072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5988 1.9447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0278 1.1197 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7422 0.7072 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0278 1.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7422 2.3572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3133 2.3572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3133 3.1822 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.4567 0.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7068 1.3921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1712 0.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7422 -0.1178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5988 3.5947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7738 3.5947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1863 4.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0278 2.7697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7258 3.8966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5518 -0.6028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5518 -1.4278 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2869 -0.2282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2663 -1.8403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8373 -1.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5518 -2.2528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8373 -2.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1229 -1.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1229 -2.2528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9807 -1.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6952 -1.8403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9807 -0.6028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4097 -1.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1242 -1.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4097 -0.6028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1242 -1.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8844 1.5322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 7 1 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 3 14 1 0 0 0 0 15 14 1 1 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 6 0 0 0 17 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 24 22 1 1 0 0 0 24 25 1 0 0 0 0 24 26 1 6 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 25 30 1 6 0 0 0 24 31 1 0 0 0 0 31 25 1 0 0 0 0 30 32 2 0 0 0 0 25 33 1 1 0 0 0 29 34 1 0 0 0 0 35 36 1 0 0 0 0 34 35 1 0 0 0 0 36 34 1 0 0 0 0 29 37 2 0 0 0 0 29 38 2 0 0 0 0 18 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 40 42 1 0 0 0 0 40 43 1 6 0 0 0 40 44 1 1 0 0 0 43 45 1 0 0 0 0 43 46 1 0 0 0 0 43 47 1 0 0 0 0 42 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 2 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 51 54 1 0 0 0 0 17 55 1 1 0 0 0 M END " an NS3 protease inhibitor against hepatitis C virus f 9 20 6 0 1 4 13 NA 14 3 InChI=1S/C35H46ClN5O9S/c1-9-19-16-35(19,31(44)40-51(46,47)22-11-12-22)39-28(42)25-15-21(49-29-24-14-20(36)10-13-23(24)26(48-8)17-37-29)18-41(25)30(43)27(33(2,3)4)38-32(45)50-34(5,6)7/h9-10,13-14,17,19,21-22,25,27H,1,11-12,15-16,18H2,2-8H3,(H,38,45)(H,39,42)(H,40,44)/t19-,21-,25+,27-,35-/m1/s1 COC1=C2C=CC(Cl)=CC2=C(O[C@@H]2C[C@H](N(C2)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@]2(C[C@H]2C=C)C(=O)NS(=O)(=O)C2CC2)N=C1 34 XRWSZZJLZRKHHD-WVWIJVSJSA-N 5445 C17H19F3N6O 380.375 5346 2.45 -3.73 1310726-60-3 78.32 0 upadacitinib 1 -tinib " -INDIGO-03252019372D 27 30 0 0 0 0 0 0 0 0999 V2000 -5.1563 2.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8237 1.7570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5688 0.9724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7437 0.9724 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4888 1.7570 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3692 0.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5443 0.2518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6104 -0.5515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9346 -1.0247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2758 -0.5283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4659 -0.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9246 -0.0631 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1932 0.7169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0031 0.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1036 1.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3558 2.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7932 1.4385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5774 2.0926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5774 2.9176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2693 1.6433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0043 2.0178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6962 1.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4313 1.9430 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.6531 0.7446 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -9.3374 1.0493 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.7744 2.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7744 2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 4 6 1 1 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 7 10 1 0 0 0 0 7 6 1 0 0 0 0 6 8 2 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 7 14 1 0 0 0 0 10 11 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 2 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 5 26 1 1 0 0 0 26 27 1 0 0 0 0 M END " Upadacitinib is a Janus kinase (JAK) inhibitor. JAKs are intracellular enzymes which transmit signals arising from cytokine or growth factor-receptor interactions on the cellular membrane to influence cellular processes of hematopoiesis and immune cell function. Within the signaling pathway, JAKs phosphorylate and activate Signal Transducers and Activators of Transcription (STATs) which modulate intracellular activity including gene expression. Upadacitinib modulates the signaling pathway at the point of JAKs, preventing the phosphorylation and activation of STATs. f 8 8 1 0 3 1 4 NA 7 2 InChI=1S/C17H19F3N6O/c1-2-10-7-25(16(27)24-9-17(18,19)20)8-11(10)13-5-22-14-6-23-15-12(26(13)14)3-4-21-15/h3-6,10-11,21H,2,7-9H2,1H3,(H,24,27)/t10-,11+/m1/s1 CC[C@@H]1CN(C[C@@H]1C1=CN=C2C=NC3=C(C=CN3)N12)C(=O)NCC(F)(F)F 21 1 WYQFJHHDOKWSHR-MNOVXSKESA-N ONP 5446 C27H36N6O3S 524.68 5347 6.25 -4.74 936091-26-8 108.48 2 fedratinib 1 -tinib " -INDIGO-03252019372D 37 40 0 0 0 0 0 0 0 0999 V2000 -4.1964 2.3652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9109 1.9527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9109 1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1964 0.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4820 1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4820 1.9527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6254 2.3652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3398 1.9527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0543 2.3652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7688 1.9527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7675 0.7152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0530 1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3386 2.3652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0530 1.9527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3386 0.7152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6241 1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6241 1.9527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0904 2.3652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0904 0.7152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8049 1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5408 2.3526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8193 1.9526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5120 0.7028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2336 1.1027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2480 1.9276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9407 0.6778 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6623 1.0778 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3695 0.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0910 1.0529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4558 0.0104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3901 -0.0141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3695 -0.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0614 0.2036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4362 2.4376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1036 1.9527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8487 1.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0237 1.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 13 17 2 0 0 0 0 14 12 2 0 0 0 0 12 15 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 21 25 2 0 0 0 0 22 20 2 0 0 0 0 20 23 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 26 30 2 0 0 0 0 26 31 2 0 0 0 0 28 32 1 0 0 0 0 28 33 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 10 1 0 0 0 0 34 10 1 0 0 0 0 M END " Fedratinib is an oral kinase inhibitor with activity against wild type and mutationally activated Janus Associated Kinase 2 (JAK2) and FMS-like tyrosine kinase 3 (FLT3). Fedratinib is a JAK2-selective inhibitor with higher inhibitory activity for JAK2 over family members JAK1, JAK3 and TYK2. Abnormal activation of JAK2 is associated with myeloproliferative neoplasms (MPNs), including myelofibrosis and polycythemia vera. f 16 11 0 0 0 0 10 NA 9 3 InChI=1S/C27H36N6O3S/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31) CC1=CN=C(NC2=CC=C(OCCN3CCCC3)C=C2)N=C1NC1=CC=CC(=C1)S(=O)(=O)NC(C)(C)C 25 1 JOOXLOJCABQBSG-UHFFFAOYSA-N ONP 5447 C28H45NO5S 507.73 5348 3.74 -5.01 1061337-51-6 109.85 1 lefamulin 2 -mulin " -INDIGO-03252019372D 36 39 0 0 0 0 0 0 0 0999 V2000 -0.7006 0.2563 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2839 0.8396 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1089 0.8396 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6923 0.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6923 -0.5688 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1089 -1.1521 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2839 -1.1521 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7006 -0.5688 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0840 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5689 -0.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0841 0.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8346 -1.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5214 -1.8666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5173 -0.5688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9298 -1.2832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1416 -1.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5214 1.5541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5244 -0.6119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6585 0.1045 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8346 0.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3729 -0.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4966 1.2256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6574 1.0801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0290 1.6242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3464 1.5541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7589 2.2686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7589 0.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5839 0.8396 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.9964 0.1251 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8214 0.1251 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2339 -0.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8214 -1.3038 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9964 -1.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5839 -0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2339 0.8396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2339 -2.0183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 1 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 8 9 1 0 0 0 0 1 11 1 0 0 0 0 7 12 1 1 0 0 0 6 13 1 6 0 0 0 5 14 1 0 0 0 0 14 15 2 0 0 0 0 5 16 1 1 0 0 0 3 17 1 1 0 0 0 8 18 1 6 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 20 18 1 0 0 0 0 19 21 1 1 0 0 0 11 22 2 0 0 0 0 1 23 1 1 0 0 0 2 24 1 6 0 0 0 17 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 29 28 1 6 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 29 30 1 0 0 0 0 29 34 1 0 0 0 0 30 35 1 1 0 0 0 32 36 1 1 0 0 0 M END " XENLETA is a semi-synthetic antibacterial agent for oral and intravenous administration. Lefamulin inhibits bacterial protein synthesis through interactions (hydrogen bonds, hydrophobic interactions, and Van der Waals forces) with the A- and P-sites of the peptidyl transferase center (PTC) in domain V of the 23s rRNA of the 50S subunit. The binding pocket of the bacterial ribosome closes around the mutilin core for an induced fit that prevents correct positioning of tRNA. f 0 24 4 0 0 2 6 NA 6 3 InChI=1S/C28H45NO5S/c1-6-26(4)14-22(34-23(32)15-35-21-8-7-18(29)13-20(21)31)27(5)16(2)9-11-28(17(3)25(26)33)12-10-19(30)24(27)28/h6,16-18,20-22,24-25,31,33H,1,7-15,29H2,2-5H3/t16-,17+,18-,20-,21-,22-,24+,25+,26-,27+,28+/m1/s1 C[C@@H]1CC[C@@]23CCC(=O)[C@H]2[C@]1(C)[C@@H](C[C@@](C)(C=C)[C@@H](O)[C@@H]3C)OC(=O)CS[C@@H]1CC[C@@H](N)C[C@H]1O 22 1 KPVIXBKIJXZQJX-FCEONZPQSA-N ONP 4589 C19H17ClN2O3 356.81 4825 3.07 -3.91 248282-07-7 60.85 0 laquinimod -imod " -INDIGO-08151712082D 25 27 0 0 0 0 0 0 0 0999 V2000 -2.9759 0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6904 -0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6904 -1.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9759 -1.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2614 -1.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2614 -0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5470 0.0589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5470 -1.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8325 -1.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8325 -0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1180 -1.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5470 -2.4161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9759 -2.4161 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5470 0.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1180 0.0589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5964 -1.1786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1180 -2.4161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3109 -1.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5964 -0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3109 0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0254 -1.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3109 -2.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0254 -2.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7399 -2.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7399 -1.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 5 8 1 0 0 0 0 7 6 1 0 0 0 0 9 11 1 0 0 0 0 8 12 1 0 0 0 0 4 13 1 0 0 0 0 7 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 21 25 1 0 0 0 0 21 18 2 0 0 0 0 18 22 1 0 0 0 0 M END " Laquinimod is an immunomodulator developed by Teva for oral treatment for multiple sclerosis. f 12 3 4 0 1 2 3 NA 5 1 InChI=1S/C19H17ClN2O3/c1-3-22(12-8-5-4-6-9-12)19(25)16-17(23)15-13(20)10-7-11-14(15)21(2)18(16)24/h4-11,23H,3H2,1-2H3 CCN(C(=O)C1=C(O)C2=C(C=CC=C2Cl)N(C)C1=O)C1=CC=CC=C1 20 GKWPCEFFIHSJOE-UHFFFAOYSA-N 4661 C21H21FO5S 404.45 4890 3.38 -4.13 761423-87-4 90.15 0 ipragliflozin -gliflozin " -INDIGO-08151712082D 28 31 0 0 0 0 0 0 0 0999 V2000 -6.0991 -1.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8136 -0.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8136 0.0818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0991 0.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3846 0.0818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3846 -0.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6702 0.4943 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9557 -0.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9557 0.0818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2413 0.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5268 0.0818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5268 -0.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8123 -1.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0978 -0.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0978 0.0818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8123 0.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2413 -1.1557 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3834 0.4943 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3311 0.0818 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0456 0.4943 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0456 1.3193 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3311 1.7318 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3834 1.3193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3311 -0.7432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7601 0.0818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7601 1.7318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3311 2.5568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0456 2.9693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 8 9 2 0 0 0 0 7 9 1 0 0 0 0 7 5 1 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 18 15 1 6 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 1 0 0 0 20 25 1 6 0 0 0 21 26 1 1 0 0 0 22 27 1 6 0 0 0 27 28 1 0 0 0 0 M END " f 14 7 0 0 1 0 4 NA 5 4 InChI=1S/C21H21FO5S/c22-15-6-5-12(21-20(26)19(25)18(24)16(10-23)27-21)7-13(15)9-14-8-11-3-1-2-4-17(11)28-14/h1-8,16,18-21,23-26H,9-10H2/t16-,18-,19+,20-,21+/m1/s1 OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=CC(CC2=CC3=C(S2)C=CC=C3)=C(F)C=C1 20 AHFWIQIYAXSLBA-RQXATKFSSA-N 4662 C23H30O6S 434.55 4891 3.35 -3.93 898537-18-3 99.38 0 luseogliflozin -gliflozin " -INDIGO-08151712082D 30 32 0 0 0 0 0 0 0 0999 V2000 -5.5098 -2.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2243 -2.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2243 -3.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5098 -4.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7954 -3.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7954 -2.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0809 -2.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3664 -2.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9388 -4.2134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3664 -3.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6519 -4.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9374 -3.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9375 -2.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6519 -2.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2230 -2.5634 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5085 -2.9759 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2060 -2.5634 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2060 -1.7384 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5085 -1.3259 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2230 -1.7384 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2230 -4.2134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0809 -4.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6532 -3.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3677 -4.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2230 -5.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5085 -0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2230 -0.0884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9205 -1.3259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9205 -2.9759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5085 -3.8009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 8 10 2 0 0 0 0 8 14 1 0 0 0 0 15 13 1 6 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 12 21 1 0 0 0 0 10 22 1 0 0 0 0 9 23 1 0 0 0 0 23 24 1 0 0 0 0 21 25 1 0 0 0 0 19 26 1 6 0 0 0 26 27 1 0 0 0 0 18 28 1 1 0 0 0 17 29 1 6 0 0 0 16 30 1 1 0 0 0 M END " an antidiabetic agent that inhibits sodium-dependent glucose cotransporter 2 (SGLT2) f 12 11 0 0 0 0 7 NA 6 4 InChI=1S/C23H30O6S/c1-4-29-16-7-5-14(6-8-16)10-15-11-17(18(28-3)9-13(15)2)23-22(27)21(26)20(25)19(12-24)30-23/h5-9,11,19-27H,4,10,12H2,1-3H3/t19-,20-,21+,22-,23+/m1/s1 CCOC1=CC=C(CC2=C(C)C=C(OC)C(=C2)[C@@H]2S[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1 16 WHSOLWOTCHFFBK-ZQGJOIPISA-N 4649 C25H45N5O9 559.661 4880 147245-92-9 63.32 glatiramer acetate 6 A random polymer of L-ALANINE, L-GLUTAMIC ACID, L-LYSINE, and L-TYROSINE that structurally resembles MYELIN BASIC PROTEIN. It is used in the treatment of RELAPSING-REMITTING MULTIPLE SCLEROSIS. f NA 4 4650 C23H23ClN6O2 450.93 4881 5.1 -3.58 1030377-33-3 80.29 0 suvorexant 4 " -INDIGO-08151712082D 32 36 0 0 0 0 0 0 0 0999 V2000 -5.8339 -0.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5484 -0.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5484 -1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8339 -1.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1195 -1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1195 -0.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3349 -1.5219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8499 -0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3348 -0.1871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0249 -0.8545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6670 -1.5978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8628 -1.7814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2177 -1.2670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2177 -0.4421 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8627 0.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6670 -0.1112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4744 -1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2073 -1.1603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4128 -2.4477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0944 -2.9124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0328 -3.7351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2895 -4.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3921 -3.6284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3305 -2.8057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0122 -2.3410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7145 -4.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7888 -2.6193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2935 -1.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8288 -1.2851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0369 -1.5164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4744 -0.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2629 -1.6795 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 10 11 1 0 0 0 0 16 10 1 0 0 0 0 13 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 24 25 1 0 0 0 0 21 26 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 27 1 0 0 0 0 25 30 1 0 0 0 0 14 31 1 1 0 0 0 3 32 1 0 0 0 0 M END " a highly selective antagonist for orexin receptors OX1R and OX2R, the orexin neuropeptide signaling system is a central promoter of wakefulness, blocking the binding of wake-promoting neuropeptides orexin A and orexin B to receptors OX1R and OX2R is thought to suppress wake drive f 15 7 1 0 1 1 3 NA 8 0 InChI=1S/C23H23ClN6O2/c1-15-3-5-20(30-25-8-9-26-30)18(13-15)22(31)29-12-11-28(10-7-16(29)2)23-27-19-14-17(24)4-6-21(19)32-23/h3-6,8-9,13-14,16H,7,10-12H2,1-2H3/t16-/m1/s1 C[C@@H]1CCN(CCN1C(=O)C1=CC(C)=CC=C1N1N=CC=N1)C1=NC2=C(O1)C=CC(Cl)=C2 27 1 JYTNQNCOQXFQPK-MRXNPFEDSA-N ONP 4652 C20H24N4O4 384.436 4882 3.03 -3.33 155270-99-8 76.9 0 istradefylline 2 -fylline " -INDIGO-08151712082D 28 30 0 0 0 0 0 0 0 0999 V2000 -2.4161 1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1305 1.0607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1305 0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4161 -0.1768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7016 0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7016 1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9170 -0.0192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4321 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9170 1.3156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6620 2.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3929 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8054 -0.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6304 -0.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0429 -0.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 -0.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2804 -0.0664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 0.6481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0429 0.6481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2804 1.3626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 2.0771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1054 -0.0664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5179 0.6481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4161 2.2982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8450 -0.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8450 1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5595 1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4161 -1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7016 -1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 14 1 0 0 0 0 13 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 16 21 1 0 0 0 0 21 22 1 0 0 0 0 1 23 2 0 0 0 0 3 24 2 0 0 0 0 2 25 1 0 0 0 0 25 26 1 0 0 0 0 4 27 1 0 0 0 0 27 28 1 0 0 0 0 M END " selective antagonist at the A2A receptor, used in the treatment of Parkinson's disease f 9 7 4 0 0 2 6 NA 8 0 InChI=1S/C20H24N4O4/c1-6-23-18-17(19(25)24(7-2)20(23)26)22(3)16(21-18)11-9-13-8-10-14(27-4)15(12-13)28-5/h8-12H,6-7H2,1-5H3/b11-9+ CCN1C2=C(N(C)C(\C=C\C3=CC(OC)=C(OC)C=C3)=N2)C(=O)N(CC)C1=O 19 1 IQVRBWUUXZMOPW-PKNBQFBNSA-N ONP 4653 C28H38N2O6 498.62 4883 5.73 -4.49 154-82-5 77.54 1 simetride " -INDIGO-08151712082D 36 38 0 0 0 0 0 0 0 0999 V2000 -3.8009 0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5154 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5154 -0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8009 -1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0864 -0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0864 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3720 -1.0607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8009 -1.8857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0864 -2.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6575 -0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9430 -1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2285 -0.6482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9430 -1.8857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4859 -1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2004 -0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2004 0.1768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4859 0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2285 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9149 0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9149 1.4143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6294 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3438 0.5893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0583 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0583 -0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7728 -1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4873 -0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4873 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7728 0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7728 1.4143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0583 1.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2018 -1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9162 -0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6307 -1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2298 0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9443 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6588 0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 23 24 1 0 0 0 0 23 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 26 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 2 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 M END " a analgesic agent indicated for low back pain, symptomatic neuralgia, headache, menstrual pain, pharyngalgia/earache due to inflammation, toothache, postoperative pain, combined with caffeine f 12 14 2 0 0 2 12 NA 8 0 InChI=1S/C28H38N2O6/c1-5-7-21-9-11-23(25(17-21)33-3)35-19-27(31)29-13-15-30(16-14-29)28(32)20-36-24-12-10-22(8-6-2)18-26(24)34-4/h9-12,17-18H,5-8,13-16,19-20H2,1-4H3 CCCC1=CC(OC)=C(OCC(=O)N2CCN(CC2)C(=O)COC2=CC=C(CCC)C=C2OC)C=C1 20 IMOLVSPMDGCLMB-UHFFFAOYSA-N 5451 C19H18F3N3O2 377.367 5351 1.98 -4.33 439239-90-4 62.3 0 lasmiditan 2 -ditan " -INDIGO-03252019372D 27 29 0 0 0 0 0 0 0 0999 V2000 -8.9509 -0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6654 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6654 -1.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9509 -2.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2364 -1.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2364 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5220 -0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5219 0.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8075 -1.1500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0930 -0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3785 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0930 0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3785 -1.1500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6641 -0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6641 0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9496 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2351 -0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9496 -1.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5207 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8062 -0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8062 0.0875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5206 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2351 0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9509 0.0875 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -10.3798 -2.3875 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.5220 -2.3875 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0917 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 11 15 2 0 0 0 0 12 10 2 0 0 0 0 10 13 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 1 24 1 0 0 0 0 3 25 1 0 0 0 0 5 26 1 0 0 0 0 21 27 1 0 0 0 0 M END " Reyvow (lasmiditan) is a serotonin (5-HT) 1F receptor agonist for oral administration, bindinding with high affinity to the 5-HT1F receptor. Lasmiditan presumably exerts its therapeutic effects in the treatment of migraine through agonist effects at the 5-HT1F receptor; however, the precise mechanism is unknown. f 11 6 2 0 3 2 4 NA 5 1 InChI=1S/C19H18F3N3O2/c1-25-7-5-11(6-8-25)18(26)15-3-2-4-16(23-15)24-19(27)17-13(21)9-12(20)10-14(17)22/h2-4,9-11H,5-8H2,1H3,(H,23,24,27) CN1CCC(CC1)C(=O)C1=NC(NC(=O)C2=C(F)C=C(F)C=C2F)=CC=C1 19 1 XEDHVZKDSYZQBF-UHFFFAOYSA-N ONP 4941 C65H87GaN14O19S2 1500.54 5156 1051369-72-2 468.57 Gallium Ga 68 dotatate A radioactive diagnostic agent used for POSITRON EMISSION TOMOGRAPHY (PET) imaging of SOMATOSTATIN RECEPTOR positive neuroendocrine tumors and malignant abdominal paraganglioma. f NA 4641 C17H16FN6O6P 450.323 4873 -0.5 -2.87 856867-55-5 152.79 1 tedizolid phosphate 2 -ezolid " -INDIGO-08151712082D 31 34 0 0 0 0 0 0 0 0999 V2000 -0.9723 -0.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6868 -0.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6868 -1.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9723 -2.1804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2579 -1.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2579 -0.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4566 -2.1804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4013 -0.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5429 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3498 -3.1724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7623 -2.4579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2103 -1.8448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1157 0.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8302 0.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8302 -0.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1157 -0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4013 0.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5447 0.7072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6309 1.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4379 1.6992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8504 0.9847 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2983 0.3716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0178 2.0797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6868 0.7072 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5828 -2.3716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6708 0.8984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1558 1.5659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9762 1.4796 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -8.4612 2.1471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3118 0.7260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8012 1.4796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 9 1 0 0 0 0 7 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 13 17 2 0 0 0 0 16 8 2 0 0 0 0 8 17 1 0 0 0 0 14 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 19 23 2 0 0 0 0 17 24 1 0 0 0 0 11 25 1 0 0 0 0 21 26 1 6 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 2 0 0 0 0 M END " Tedizolid phosphate is a prodrug that is converted by phosphatases to tedizolid, the microbiologically active moiety, following oral and intravenous administration. The antibacterial activity of tedizolid is mediated by binding to the 50S subunit of the bacterial ribosome resulting in inhibition of protein synthesis. Tedizolid inhibits bacterial protein synthesis through a mechanism of action different from that of other non-oxazolidinone class antibacterial drugs; therefore, cross-resistance between tedizolid and other classes of antibacterial drugs is unlikely. f 12 4 1 0 1 1 6 NA 12 2 InChI=1S/C17H16FN6O6P/c1-23-21-16(20-22-23)15-5-2-10(7-19-15)13-4-3-11(6-14(13)18)24-8-12(30-17(24)25)9-29-31(26,27)28/h2-7,12H,8-9H2,1H3,(H2,26,27,28)/t12-/m1/s1 CN1N=NC(=N1)C1=CC=C(C=N1)C1=CC=C(C=C1F)N1C[C@H](COP(O)(O)=O)OC1=O 25 1 QCGUSIANLFXSGE-GFCCVEGCSA-N ONP 4642 C18H22F2N4O 348.398 4874 2.42 -2.76 164650-44-6 54.18 0 efinaconazole 1 -conazole " -INDIGO-08151712082D 25 27 0 0 0 0 0 0 0 0999 V2000 51.1592 52.7343 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 51.8736 53.1458 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 51.8736 53.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.5881 52.7343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 53.3005 53.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.0170 52.7343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.0170 51.9093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.3005 51.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.5881 51.9093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.7314 51.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.4447 53.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.7303 52.7343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 49.4620 51.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.6310 51.9625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 48.3934 52.7343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.0750 53.2400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 51.8736 52.3208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 51.1592 51.6290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.4447 51.2155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.7383 51.6412 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 50.4447 50.3905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.1592 49.9790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.8736 50.3905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.8736 51.2155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.1592 49.1540 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 11 1 0 0 0 0 1 17 1 6 0 0 0 1 18 1 1 0 0 0 2 3 1 1 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 10 2 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 16 15 2 0 0 0 0 18 19 2 0 0 0 0 18 24 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 22 25 1 0 0 0 0 23 22 1 0 0 0 0 24 23 2 0 0 0 0 M END " Efinaconazole is an azole antifungal. Efinaconazole inhibits fungal lanosterol 14α-demethylase involved in the biosynthesis of ergosterol, a constituent of fungal cell membranes. f 8 8 2 0 2 0 5 NA 5 1 InChI=1S/C18H22F2N4O/c1-13-5-7-23(8-6-13)14(2)18(25,10-24-12-21-11-22-24)16-4-3-15(19)9-17(16)20/h3-4,9,11-12,14,25H,1,5-8,10H2,2H3/t14-,18-/m1/s1 C[C@@H](N1CCC(=C)CC1)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1 16 1 NFEZZTICAUWDHU-RDTXWAMCSA-N OFP 4644 C40H50N8O6 738.89 4875 4.72 -4.94 1009119-64-5 174.64 2 daclatasvir 3 -asvir " -INDIGO-08151712082D 54 59 0 0 0 0 0 0 0 0999 V2000 46.3270 49.2013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.6125 48.7898 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 45.6125 47.9648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 44.8981 47.5513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.1836 47.9648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.4692 47.5513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.8981 46.7263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44.8981 49.2013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.1836 48.7898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.8981 50.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.0414 48.7898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46.3270 50.0263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 47.0088 50.5318 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 46.7712 51.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.9400 51.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.6740 50.5318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.7253 50.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.4070 50.6240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 49.0600 50.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.7939 49.3487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.9627 49.3487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 49.7744 50.5318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.7744 51.3568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.4910 51.7703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.2054 51.3568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.2054 50.5318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.4910 50.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.9199 51.7703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.9199 52.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.6343 53.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.3488 52.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.3488 51.7703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.6343 51.3568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.0632 53.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.7162 52.5013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 55.3999 53.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.1605 53.7786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 54.3293 53.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.1144 52.5953 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 56.7962 53.0990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 56.7962 53.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.5107 54.3375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 57.5107 55.1625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 58.2252 55.5740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.9396 55.1625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 59.6561 55.5740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.2252 56.3990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 58.2252 53.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.9396 54.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.2252 53.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.0818 54.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 57.4513 52.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.1832 51.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.3520 51.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 11 2 0 0 0 0 1 12 1 0 0 0 0 2 3 1 1 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 13 12 1 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 1 0 0 0 14 15 1 0 0 0 0 16 15 1 0 0 0 0 17 18 1 0 0 0 0 17 21 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 21 20 1 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 28 1 0 0 0 0 26 25 1 0 0 0 0 27 26 2 0 0 0 0 28 29 2 0 0 0 0 28 33 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 34 1 0 0 0 0 32 31 1 0 0 0 0 33 32 2 0 0 0 0 34 35 1 0 0 0 0 34 38 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 38 37 1 0 0 0 0 39 36 1 1 0 0 0 39 40 1 0 0 0 0 39 54 1 0 0 0 0 40 41 1 0 0 0 0 40 52 1 0 0 0 0 42 41 1 0 0 0 0 41 51 2 0 0 0 0 42 43 1 1 0 0 0 42 48 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 44 47 2 0 0 0 0 45 46 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 52 53 1 0 0 0 0 54 53 1 0 0 0 0 M END " an HCV NS5A inhibitor f 18 18 4 0 0 4 13 NA 14 4 InChI=1S/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33-,34-/m0/s1 COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C1=NC=C(N1)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CN=C(N1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C 40 1 FKRSSPOQAMALKA-CUPIEXAXSA-N OFM 4645 C15H14N2O4S 318.35 4876 0.96 -4.05 414864-00-9 95.5 0 belinostat 2 -inostat " -INDIGO-08151712082D 22 23 0 0 0 0 0 0 0 0999 V2000 -5.6571 -1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3716 -1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3716 -2.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6571 -2.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9427 -2.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9427 -1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2282 -1.0018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5137 -1.4143 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7993 -1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0848 -1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3703 -1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3703 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0848 0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7992 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9262 -2.1288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1012 -2.1288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6558 -1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0586 -1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7731 -0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7731 0.2357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4876 -1.0018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2021 -0.5893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 8 15 2 0 0 0 0 8 16 2 0 0 0 0 11 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 M END " a hydroxamate-type inhibitor of histone deacetylase f 12 0 3 0 0 1 4 NA 6 3 InChI=1S/C15H14N2O4S/c18-15(16-19)10-9-12-5-4-8-14(11-12)22(20,21)17-13-6-2-1-3-7-13/h1-11,17,19H,(H,16,18) ONC(=O)C=CC1=CC(=CC=C1)S(=O)(=O)NC1=CC=CC=C1 18 2 NCNRHFGMJRPRSK-UHFFFAOYSA-N ONP 4646 C7H6BFO2 151.93 4877 1.54 -1.13 174671-46-6 29.46 0 tavaborole 1 " -INDIGO-08151712082D 11 12 0 0 0 0 0 0 0 0999 V2000 1.0018 -3.1887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2873 -2.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2873 -1.9512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0018 -1.5387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7163 -1.9512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7163 -2.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4307 -1.5387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1452 -2.7762 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 3.1452 -1.9512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4272 -1.5387 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7285 -3.3595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 8 9 1 0 0 0 0 7 9 1 0 0 0 0 7 5 1 0 0 0 0 6 8 1 0 0 0 0 3 10 1 0 0 0 0 8 11 1 0 0 0 0 M END " The mechanism of action of tavaborole is inhibition of fungal protein synthesis. Tavaborole inhibits protein synthesis by inhibition of an aminoacyl-transfer ribonucleic acid (tRNA) synthetase (AARS).Tavaborole has been shown to be active against most strains of the following microorganisms, both in vitro and in clinical infections. f 6 1 0 0 1 0 0 NA 2 1 InChI=1S/C7H6BFO2/c9-6-1-2-7-5(3-6)4-11-8(7)10/h1-3,10H,4H2 OB1OCC2=C1C=CC(F)=C2 10 1 LFQDNHWZDQTITF-UHFFFAOYSA-N OFP 3816 C148H244N42O47 3363.827 994 -4.25 60731-46-6 1435.94 3 elcatonin " -INDIGO-08151712122D 237241 0 0 0 0 0 0 0 0999 V2000 -15.5240 6.8140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -16.6240 4.7621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.2626 3.0559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.6317 0.9663 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.5066 0.4679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.4402 2.1165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.6997 6.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1883 7.4282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.4766 5.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7352 5.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7684 4.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0711 4.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1043 3.3818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4070 2.9409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6765 3.3243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6433 4.1486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9792 2.8834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.8210 3.2092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6959 2.7108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5376 3.0367 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4125 2.5383 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2542 2.8642 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8708 2.3657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0291 2.6916 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 2.1932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3125 2.5191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4375 2.0207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5958 2.3466 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.7209 1.8481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.8792 2.1740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.0042 1.6756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.3988 0.7938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.4308 -0.0707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.6116 -1.2233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.5866 -2.1526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7655 -2.2826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.7405 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9193 -3.3419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.8943 -4.2713 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.0732 -4.4012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.0482 -5.3306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 40.0504 -4.3990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -16.5908 5.5864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.4418 6.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.2976 7.3836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.8103 6.0403 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -17.2975 6.0121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.9599 3.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.6572 3.9377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.3545 4.3787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.3212 5.2030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -18.0849 3.9952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.9267 4.3211 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -16.6904 3.1134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.5985 1.7906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3622 0.5829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.0263 1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2958 2.2316 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -16.7900 0.6404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.0595 1.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8680 2.1740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.2039 0.9088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9676 -0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6981 -0.6824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.9344 0.5254 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -13.1707 1.7331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7429 1.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3484 0.7938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7761 0.8513 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.1120 -0.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0788 0.4104 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.0124 2.0590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5514 2.8258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4850 4.4745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2487 3.2668 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.9128 4.5320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2155 4.0911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5847 2.0015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3932 3.1517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7291 1.8865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1569 1.9440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1237 2.7683 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.4928 0.6787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4596 1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3600 3.9761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2681 2.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9654 3.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3013 1.8290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1098 2.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2094 0.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1762 1.3305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8735 1.7715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8403 2.5958 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5453 -0.7590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5121 0.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0766 3.8035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9847 2.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8851 4.9538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6488 3.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6820 2.9217 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2210 3.6885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9183 4.1294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0179 1.6564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1735 2.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4098 1.5989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1071 1.1580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4430 2.4233 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2067 3.6310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2986 2.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6345 3.5735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9372 4.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9704 4.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7009 5.2222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2731 5.2797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6013 2.7492 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2654 1.4839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4569 2.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6932 1.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9627 1.0430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9295 0.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1990 -0.1648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6268 -0.2223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7264 2.2507 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4901 3.4585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5820 2.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6816 4.6087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9179 3.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8847 2.5766 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3457 3.3434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6484 3.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5488 1.3114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7402 2.4616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9765 1.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6738 0.8129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4404 1.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9673 0.4831 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5264 -0.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7270 -0.0103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0097 2.0782 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7734 3.2859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8653 1.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5371 4.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5039 3.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2012 3.2284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1680 2.4041 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8731 5.7589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8399 4.9346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8321 1.1388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0236 2.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6877 1.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2599 1.0813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2931 1.9057 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.9240 -0.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9572 0.6404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0568 3.1134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1487 1.7906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4846 3.0559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2151 3.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2483 4.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9788 4.6470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.5510 4.7045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4514 2.2316 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.1155 0.9663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3069 2.1165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8128 0.5254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5764 1.7331 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.2405 0.4679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5432 0.9088 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.3401 2.9409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4320 1.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7679 2.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4984 3.2668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5316 4.0911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2621 4.4745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9594 4.0336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6899 4.4170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.9262 3.2092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1957 2.8258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7347 2.0590 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.1625 2.0015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8404 0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0462 0.2824 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.7599 -0.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9356 -0.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7124 0.3361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0443 1.3049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8173 -1.4464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4327 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2288 -1.8927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4346 -2.1159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2307 -2.9153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.4365 -3.1384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2326 -3.9379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.8461 -2.5622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.2270 -0.8701 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.6135 -2.2458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9962 -1.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5885 -3.1752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2020 -1.7995 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.2038 -2.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9981 -2.5989 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.2001 -0.7769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.9712 -2.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5847 -1.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3789 -0.9069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9693 -1.4832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.5828 -0.1075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.3808 -1.9295 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 26.7673 -3.3051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.1501 -2.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7424 -4.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3558 -2.8588 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 27.3577 -3.8814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1520 -3.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3540 -1.8363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.1251 -3.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5347 -2.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9212 -4.3645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.3040 -3.6950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3059 -4.7176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5097 -3.9182 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 33.5078 -2.8956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2790 -4.6244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6886 -4.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0751 -5.4238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.4578 -4.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6655 -6.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.6636 -4.9775 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 37.0501 -6.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4597 -5.7769 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 37.6617 -3.9549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.2271 -4.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.8614 -5.1917 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 39.2449 -5.9222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.6686 -6.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.9290 -6.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.7694 -3.7657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 43 1 0 0 0 0 3 48 1 0 0 0 0 4 55 1 0 0 0 0 5 62 1 0 0 0 0 6 67 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 14 6 1 0 0 0 0 15 17 1 0 0 0 0 18 73 1 0 0 0 0 19 79 1 0 0 0 0 20 86 1 0 0 0 0 21 89 1 0 0 0 0 22 97 1 0 0 0 0 23104 1 0 0 0 0 24109 1 0 0 0 0 25117 1 0 0 0 0 26125 1 0 0 0 0 27132 1 0 0 0 0 28141 1 0 0 0 0 29149 1 0 0 0 0 30156 1 0 0 0 0 31164 1 0 0 0 0 32170 1 0 0 0 0 33181 1 0 0 0 0 34187 1 0 0 0 0 35197 1 0 0 0 0 36203 1 0 0 0 0 37210 1 0 0 0 0 38216 1 0 0 0 0 39219 1 0 0 0 0 40223 1 0 0 0 0 41226 1 0 0 0 0 42232 1 0 0 0 0 46 1 1 6 0 0 0 46 43 1 0 0 0 0 43 47 2 0 0 0 0 46 44 1 0 0 0 0 44 45 1 0 0 0 0 53 2 1 6 0 0 0 53 48 1 0 0 0 0 48 54 2 0 0 0 0 53 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 2 0 0 0 0 58 3 1 6 0 0 0 58 55 1 0 0 0 0 55 61 2 0 0 0 0 60 56 1 0 0 0 0 60 57 1 0 0 0 0 57 58 1 0 0 0 0 59 60 1 0 0 0 0 65 4 1 6 0 0 0 65 62 1 0 0 0 0 62 66 2 0 0 0 0 65 63 1 0 0 0 0 63 64 1 0 0 0 0 69 5 1 6 0 0 0 69 67 1 0 0 0 0 67 72 2 0 0 0 0 71 68 1 6 0 0 0 71 69 1 0 0 0 0 70 71 1 0 0 0 0 75 17 1 1 0 0 0 75 73 1 0 0 0 0 73 78 2 0 0 0 0 77 74 1 0 0 0 0 77 75 1 0 0 0 0 76 77 1 0 0 0 0 82 18 1 6 0 0 0 82 79 1 0 0 0 0 79 85 2 0 0 0 0 84 80 1 0 0 0 0 84 81 1 0 0 0 0 81 82 1 0 0 0 0 83 84 1 0 0 0 0 19 87 1 0 0 0 0 87 86 1 0 0 0 0 86 88 2 0 0 0 0 93 20 1 6 0 0 0 93 89 1 0 0 0 0 89 96 2 0 0 0 0 95 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 94 95 1 0 0 0 0 100 21 1 1 0 0 0 100 97 1 0 0 0 0 97103 2 0 0 0 0 102 98 1 0 0 0 0 102 99 1 0 0 0 0 99100 1 0 0 0 0 101102 1 0 0 0 0 107 22 1 6 0 0 0 107104 1 0 0 0 0 104108 2 0 0 0 0 107105 1 0 0 0 0 105106 1 0 0 0 0 115 23 1 1 0 0 0 115109 1 0 0 0 0 109116 2 0 0 0 0 115110 1 0 0 0 0 110111 1 0 0 0 0 111112 1 0 0 0 0 112113 1 0 0 0 0 112114 2 0 0 0 0 123 24 1 6 0 0 0 123117 1 0 0 0 0 117124 2 0 0 0 0 123118 1 0 0 0 0 118119 1 0 0 0 0 119120 1 0 0 0 0 120121 1 0 0 0 0 120122 2 0 0 0 0 128 25 1 1 0 0 0 128125 1 0 0 0 0 125131 2 0 0 0 0 130126 1 0 0 0 0 130127 1 0 0 0 0 127128 1 0 0 0 0 129130 1 0 0 0 0 139 26 1 6 0 0 0 139132 1 0 0 0 0 132140 2 0 0 0 0 139133 1 0 0 0 0 133134 1 0 0 0 0 134135 2 0 0 0 0 134138 1 0 0 0 0 135136 1 0 0 0 0 136137 1 0 0 0 0 137138 2 0 0 0 0 145 27 1 1 0 0 0 145141 1 0 0 0 0 141148 2 0 0 0 0 147142 1 0 0 0 0 142143 1 0 0 0 0 143144 1 0 0 0 0 144145 1 0 0 0 0 146147 1 0 0 0 0 152 28 1 6 0 0 0 152149 1 0 0 0 0 149155 2 0 0 0 0 154150 1 0 0 0 0 154151 1 0 0 0 0 151152 1 0 0 0 0 153154 1 0 0 0 0 162 29 1 1 0 0 0 162156 1 0 0 0 0 156163 2 0 0 0 0 162157 1 0 0 0 0 157158 1 0 0 0 0 158159 1 0 0 0 0 159160 1 0 0 0 0 159161 2 0 0 0 0 166 30 1 6 0 0 0 166164 1 0 0 0 0 164169 2 0 0 0 0 168165 1 1 0 0 0 168166 1 0 0 0 0 167168 1 0 0 0 0 179 31 1 1 0 0 0 179170 1 0 0 0 0 170180 2 0 0 0 0 179171 1 0 0 0 0 171172 1 0 0 0 0 172173 2 0 0 0 0 172178 1 0 0 0 0 173174 1 0 0 0 0 174175 2 0 0 0 0 175176 1 0 0 0 0 175177 1 0 0 0 0 177178 2 0 0 0 0 182 32 1 0 0 0 0 185 32 1 0 0 0 0 186181 2 0 0 0 0 182181 1 6 0 0 0 182183 1 0 0 0 0 183184 1 0 0 0 0 184185 1 0 0 0 0 195 33 1 6 0 0 0 195187 1 0 0 0 0 187196 2 0 0 0 0 195188 1 0 0 0 0 188189 1 0 0 0 0 189190 1 0 0 0 0 190191 1 0 0 0 0 191192 1 0 0 0 0 192193 1 0 0 0 0 192194 2 0 0 0 0 199 34 1 6 0 0 0 199197 1 0 0 0 0 197202 2 0 0 0 0 201198 1 6 0 0 0 201199 1 0 0 0 0 200201 1 0 0 0 0 208 35 1 1 0 0 0 208203 1 0 0 0 0 203209 2 0 0 0 0 208204 1 0 0 0 0 204205 1 0 0 0 0 205206 1 0 0 0 0 205207 2 0 0 0 0 212 36 1 6 0 0 0 212210 1 0 0 0 0 210215 2 0 0 0 0 214211 1 0 0 0 0 214212 1 0 0 0 0 213214 1 0 0 0 0 37217 1 0 0 0 0 217216 1 0 0 0 0 216218 2 0 0 0 0 221 38 1 0 0 0 0 221219 1 0 0 0 0 219222 2 0 0 0 0 221220 1 6 0 0 0 39224 1 0 0 0 0 224223 1 0 0 0 0 223225 2 0 0 0 0 228 40 1 6 0 0 0 228226 1 0 0 0 0 226231 2 0 0 0 0 230227 1 1 0 0 0 230228 1 0 0 0 0 229230 1 0 0 0 0 233 41 1 0 0 0 0 236 41 1 0 0 0 0 237232 2 0 0 0 0 233232 1 6 0 0 0 233234 1 0 0 0 0 234235 1 0 0 0 0 235236 1 0 0 0 0 M END " synthetic S-S bond between 1-7 amino acids displaced by C-C bond; deamino dicarba analog of eel calcitonin; has been given orphan drug approval for intrathecal treatment of intractable pain f 9 101 38 0 0 38 97 NA 89 49 InChI=1S/C148H244N42O47/c1-69(2)52-91(178-142(232)115(75(13)14)185-127(217)86-30-21-20-22-36-108(202)165-100(65-191)137(227)177-97(59-107(153)201)135(225)175-95(56-73(9)10)133(223)182-102(67-193)139(229)188-116(77(16)194)143(233)171-86)122(212)160-63-110(204)164-84(31-23-25-47-149)123(213)172-94(55-72(7)8)132(222)181-101(66-192)138(228)169-88(41-44-105(151)199)125(215)167-90(43-46-112(206)207)126(216)174-93(54-71(5)6)131(221)176-96(58-82-61-157-68-162-82)134(224)166-85(32-24-26-48-150)124(214)173-92(53-70(3)4)130(220)168-89(42-45-106(152)200)129(219)187-118(79(18)196)145(235)180-99(57-81-37-39-83(198)40-38-81)146(236)190-51-29-35-104(190)140(230)170-87(33-27-49-158-148(155)156)128(218)186-117(78(17)195)144(234)179-98(60-113(208)209)136(226)184-114(74(11)12)141(231)161-62-109(203)163-76(15)121(211)159-64-111(205)183-119(80(19)197)147(237)189-50-28-34-103(189)120(154)210/h37-40,61,68-80,84-104,114-119,191-198H,20-36,41-60,62-67,149-150H2,1-19H3,(H2,151,199)(H2,152,200)(H2,153,201)(H2,154,210)(H,157,162)(H,159,211)(H,160,212)(H,161,231)(H,163,203)(H,164,204)(H,165,202)(H,166,224)(H,167,215)(H,168,220)(H,169,228)(H,170,230)(H,171,233)(H,172,213)(H,173,214)(H,174,216)(H,175,225)(H,176,221)(H,177,227)(H,178,232)(H,179,234)(H,180,235)(H,181,222)(H,182,223)(H,183,205)(H,184,226)(H,185,217)(H,186,218)(H,187,219)(H,188,229)(H,206,207)(H,208,209)(H4,155,156,158)/t76-,77+,78+,79+,80+,84-,85-,86?,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,114-,115-,116-,117-,118-,119-/m0/s1 CC(C)C[C@H](NC(=O)[C@@H](NC(=O)C1CCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(N)=O 93 DDPFHDCZUJFNAT-KPZHSHELSA-N 5452 C30H34ClN7O10S2 752.21 5352 -3.98 -5.6 1225208-94-5 256.9 3 cefiderocol 1 cef- " -INDIGO-03252019372D 51 55 0 0 0 0 0 0 0 0999 V2000 -5.5580 1.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2725 0.6357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2725 -0.1893 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5580 -0.6018 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.8436 -0.1893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8436 0.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0975 0.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0975 -0.1893 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1291 1.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5580 1.8732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6809 1.2191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2409 -0.6018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5264 -0.1893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8120 -0.6018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5264 0.6357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9554 -0.1893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.2409 -1.4268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9554 0.6357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6699 1.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6699 1.8732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4949 1.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1192 0.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3843 2.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9554 2.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9083 -1.9117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.6534 -2.6963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8284 -2.6963 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.5735 -1.9117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1383 -3.3637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8436 2.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2725 2.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4146 0.6357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7002 1.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9857 0.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2712 1.0482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0821 0.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8271 -0.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0021 -0.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7472 0.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5567 0.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1577 1.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5567 -0.1893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8722 2.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1577 1.8732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8722 0.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5867 1.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5867 1.8732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3011 2.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3011 0.6357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8722 -0.1893 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.2725 -1.0143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 1 10 1 0 0 0 0 7 11 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 20 24 2 0 0 0 0 8 14 1 6 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 17 25 1 0 0 0 0 17 28 2 0 0 0 0 26 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 2 0 0 0 0 9 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 32 36 1 0 0 0 0 32 39 1 0 0 0 0 35 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 2 0 0 0 0 43 44 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 43 47 2 0 0 0 0 44 41 2 0 0 0 0 41 45 1 0 0 0 0 47 48 1 0 0 0 0 46 49 1 0 0 0 0 45 50 1 0 0 0 0 3 51 1 1 0 0 0 M CHG 2 30 -1 32 1 M END " Cefiderocol is a cephalosporin antibacterial with activity against Gram-negative aerobic bacteria. Cefiderocol functions as a siderophore and binds to extracellular free ferric iron. In addition to passive diffusion via porin channels, cefiderocol is actively transported across the outer cell membrane of bacteria into the periplasmic space using a siderophore iron uptake mechanism. Cefiderocol exerts bactericidal action by inhibiting cell wall biosynthesis through binding to penicillin-binding proteins (PBPs) f 9 13 8 0 1 6 13 NA 17 6 InChI=1S/C30H34ClN7O10S2/c1-30(2,28(46)47)48-36-19(16-13-50-29(32)34-16)24(42)35-20-25(43)37-21(27(44)45)14(12-49-26(20)37)11-38(8-3-4-9-38)10-7-33-23(41)15-5-6-17(39)22(40)18(15)31/h5-6,13,20,26H,3-4,7-12H2,1-2H3,(H7-,32,33,34,35,36,39,40,41,42,44,45,46,47)/t20-,26-/m1/s1 CC(C)(O\N=C(/C(=O)N[C@H]1[C@H]2SCC(C[N+]3(CCNC(=O)C4=CC=C(O)C(O)=C4Cl)CCCC3)=C(N2C1=O)C([O-])=O)C1=CSC(N)=N1)C(O)=O 32 1 DBPPRLRVDVJOCL-FQRUVTKNSA-N ONP 4647 C22H18FN7O 415.432 4878 3.32 -4.22 870281-82-6 99.16 0 idelalisib 2 -lisib " -INDIGO-08151712082D 31 35 0 0 0 0 0 0 0 0999 V2000 -2.6813 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3957 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3957 -1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6813 -1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9668 -1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9668 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2523 0.1768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2523 -1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5379 -1.0607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5379 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2523 -2.2982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1766 -1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6813 -2.2982 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1766 0.1768 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1766 1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8911 -0.2357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6056 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3200 1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6056 1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3200 -0.2357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0345 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0345 1.0018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9925 1.5538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3280 2.3075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1485 2.2213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5378 1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1766 -2.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8911 -2.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6056 -2.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6056 -1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8911 -1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 7 10 2 0 0 0 0 5 8 1 0 0 0 0 7 6 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 4 13 1 0 0 0 0 10 14 1 0 0 0 0 14 15 1 6 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 18 22 1 0 0 0 0 19 17 1 0 0 0 0 17 20 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 18 25 1 0 0 0 0 19 23 1 0 0 0 0 15 26 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 12 27 1 0 0 0 0 12 31 2 0 0 0 0 M END " Idelalisib is an inhibitor of PI3K-delta kinase, which is expressed in normal and malignant B-cells. Idelalisib induced apoptosis and inhibited proliferation in cell lines derived from malignant B-cells and in primary tumor cells. Idelalisib inhibits several cell signaling pathways, including B-cell receptor (BCR) signaling and the CXCR4 and CXCR5 signaling, which are involved in trafficking and homing of B-cells to the lymph nodes and bone marrow. f 17 3 2 0 1 2 5 NA 8 2 InChI=1S/C22H18FN7O/c1-2-15(28-20-18-19(25-11-24-18)26-12-27-20)21-29-16-10-6-9-14(23)17(16)22(31)30(21)13-7-4-3-5-8-13/h3-12,15H,2H2,1H3,(H2,24,25,26,27,28)/t15-/m0/s1 CC[C@H](NC1=NC=NC2=C1NC=N2)C1=NC2=C(C(F)=CC=C2)C(=O)N1C1=CC=CC=C1 28 1 IFSDAJWBUCMOAH-HNNXBMFYSA-N ONP 4639 (C16H14CaO6S2)n 4871 37286-92-3 calcium polystyrene sulfonate f NA 4640 C15H9FN2O3 284.246 4872 3.67 -3.38 775304-57-9 76.22 0 ataluren " -INDIGO-08151712082D 21 23 0 0 0 0 0 0 0 0999 V2000 54.3743 50.3250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 54.3743 51.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.6599 51.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.9454 51.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.2922 51.6557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 51.6085 51.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.8482 50.3782 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 52.6791 50.3782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 50.8941 51.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.1796 51.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.4652 51.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.7507 51.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.0363 51.5635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48.7507 50.3250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 49.4652 52.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.1796 52.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.8941 52.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.6599 52.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.3743 52.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.0888 52.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.0888 51.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 21 1 0 0 0 0 3 4 1 0 0 0 0 3 18 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 8 7 1 0 0 0 0 9 10 2 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 15 2 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 16 15 1 0 0 0 0 17 16 2 0 0 0 0 18 19 2 0 0 0 0 20 19 1 0 0 0 0 21 20 2 0 0 0 0 M END " A nonsense mutation in DNA results in a premature stop codon within an mRNA. This premature stop codon in the mRNA causes disease by terminating translation before a full-length protein is generated. Ataluren enables ribosomal readthrough of mRNA containing such a premature stop codon, resulting in production of a full-length protein. f 14 0 1 0 1 1 3 NA 5 1 InChI=1S/C15H9FN2O3/c16-12-7-2-1-6-11(12)14-17-13(18-21-14)9-4-3-5-10(8-9)15(19)20/h1-8H,(H,19,20) OC(=O)C1=CC=CC(=C1)C1=NOC(=N1)C1=C(F)C=CC=C1 18 OOUGLTULBSNHNF-UHFFFAOYSA-N 4631 C8H12N2 136.198 4865 1.01 -1.11 65-64-5 38.05 0 mebanazine -moxin " -INDIGO-08151712082D 10 10 0 0 0 0 0 0 0 0999 V2000 -2.1509 -0.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8654 -0.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8654 -1.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1509 -2.1804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4364 -1.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4364 -0.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7220 -0.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7219 0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0075 -0.9429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7070 -0.5304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 6 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 M END " t 6 2 0 0 0 0 2 NA 2 2 InChI=1S/C8H12N2/c1-7(10-9)8-5-3-2-4-6-8/h2-7,10H,9H2,1H3 CC(NN)C1=CC=CC=C1 6 HHRZAEJMHSGZNP-UHFFFAOYSA-N 4632 C28H36ClN5O3S 558.14 4866 6.41 -5.4 1032900-25-6 105.24 2 ceritinib 2 -tinib " -INDIGO-08151712082D 38 41 0 0 0 0 0 0 0 0999 V2000 50.8488 51.9757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 50.1343 51.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.4199 51.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.4199 52.8007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48.7054 53.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.9910 52.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.7054 54.0372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.7054 51.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.7054 50.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.4199 50.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.1343 50.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.4199 49.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.9910 50.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.9910 49.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.2745 49.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.5600 49.5007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 46.5600 50.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.2745 50.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.5632 51.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.2756 51.9757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 52.9921 51.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.7065 51.9757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 54.4210 51.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.1354 51.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.1354 52.8007 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 55.8499 53.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.5643 52.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.8499 54.0372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.7219 53.5151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 54.3104 52.8007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 55.8499 51.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.8499 50.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.1354 50.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.4210 50.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.9921 50.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.2756 50.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.5632 50.7372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 53.7065 50.3257 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 19 1 0 0 0 0 2 3 2 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 8 9 2 0 0 0 0 9 13 1 0 0 0 0 10 9 1 0 0 0 0 10 12 1 0 0 0 0 11 10 2 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 16 1 0 0 0 0 18 17 1 0 0 0 0 19 20 1 0 0 0 0 19 37 2 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 34 1 0 0 0 0 24 25 1 0 0 0 0 24 31 1 0 0 0 0 25 26 1 0 0 0 0 25 29 2 0 0 0 0 25 30 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 31 32 2 0 0 0 0 33 32 1 0 0 0 0 34 33 2 0 0 0 0 35 38 1 0 0 0 0 36 35 2 0 0 0 0 37 36 1 0 0 0 0 M END " Ceritinib is a kinase inhibitor. Targets of ceritinib inhibition identified in either biochemical or cellular assays at clinically relevant concentrations include ALK, insulin-like growth factor 1 receptor (IGF-1R), insulin receptor (InsR), and ROS1. Among these, ceritinib is most active against ALK. Ceritinib inhibited autophosphorylation of ALK, ALK-mediated phosphorylation of the downstream signaling protein STAT3, and proliferation of ALK-dependent cancer cells in in vitro and in vivo assays. f 16 12 0 0 1 0 9 NA 8 3 InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34) CC(C)OC1=C(NC2=NC=C(Cl)C(NC3=C(C=CC=C3)S(=O)(=O)C(C)C)=N2)C=C(C)C(=C1)C1CCNCC1 24 1 VERWOWGGCGHDQE-UHFFFAOYSA-N ONP 4633 C18H21N3O3S 359.44 4867 2.08 -3.03 177795-60-7 77.1 0 dexrabeprazole -prazole " -INDIGO-08151712082D 25 27 0 0 0 0 0 0 0 0999 V2000 -1.4281 -3.2101 0.0000 S 0 0 1 0 0 0 0 0 0 0 0 0 -1.4281 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -3.6213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -4.4458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8561 -3.2101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -1.1478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5701 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5701 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2842 -4.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2842 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 -2.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0002 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0002 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5701 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2842 -2.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0002 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 M END " f 12 6 0 0 0 0 8 NA 6 1 InChI=1S/C18H21N3O3S/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21)/t25-/m1/s1 COCCCOC1=CC=NC(C[S@@](=O)C2=NC3=C(N2)C=CC=C3)=C1C 17 YREYEVIYCVEVJK-RUZDIDTESA-N 4635 C22H25BrN2O3S 477.42 4868 5.5 -4.85 131707-25-0 54.7 1 umifenovir -vir " -INDIGO-08151712082D 29 31 0 0 0 0 0 0 0 0999 V2000 52.2777 51.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.9921 51.5622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 53.7066 51.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.4210 51.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.2777 50.3257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 51.5632 51.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.1344 51.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.1344 52.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.8509 52.8007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 51.5632 52.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.2777 52.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.9921 52.3872 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 53.7066 52.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.7066 53.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.4231 54.0372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.1355 53.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.1355 52.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.4231 52.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.8509 53.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.4199 52.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.7055 52.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.7055 51.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.4199 51.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.4199 50.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.7055 49.9122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 47.9910 50.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.7055 49.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.9889 51.1507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47.9889 52.8007 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 6 7 1 0 0 0 0 6 10 2 0 0 0 0 7 8 1 0 0 0 0 7 23 2 0 0 0 0 8 9 1 0 0 0 0 8 20 2 0 0 0 0 9 19 1 0 0 0 0 10 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 17 16 1 0 0 0 0 18 17 2 0 0 0 0 20 21 1 0 0 0 0 21 29 1 0 0 0 0 22 21 2 0 0 0 0 22 28 1 0 0 0 0 23 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 M END " an antiviral agent. Although data is limited, in vitro activity against SARS-CoV-1 and SARS-CoV-2 has been reported. The drug has been included in COVID-19 treatment guidelines used in China and Russia. f 14 7 1 0 1 1 8 NA 5 1 InChI=1S/C22H25BrN2O3S/c1-5-28-22(27)20-18(13-29-14-9-7-6-8-10-14)25(4)17-11-16(23)21(26)15(19(17)20)12-24(2)3/h6-11,26H,5,12-13H2,1-4H3 CCOC(=O)C1=C(CSC2=CC=CC=C2)N(C)C2=CC(Br)=C(O)C(CN(C)C)=C12 18 KCFYEAOKVJSACF-UHFFFAOYSA-N 4636 C10H8N4O5 264.197 4869 0.02 -3.28 1672-88-4 118.05 0 furazidin nifur- " -INDIGO-08151712082D 19 20 0 0 0 0 0 0 0 0999 V2000 50.0325 51.1017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 50.7474 51.5136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.4622 51.1017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.1770 51.5136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.8921 51.1017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.5762 51.6076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 54.2296 51.1017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.9633 50.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.1297 50.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.9444 51.5136 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 54.9444 52.3389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 55.6594 51.1017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 49.3177 51.5136 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 48.4859 51.5136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.2483 52.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.9304 52.7916 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 49.5839 52.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.3786 52.5130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47.4617 52.5417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 13 1 0 0 0 0 2 3 1 4 0 0 0 3 4 2 0 0 0 0 4 5 1 4 0 0 0 5 6 1 0 0 0 0 5 9 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 9 8 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 19 2 0 0 0 0 17 16 1 0 0 0 0 17 18 2 0 0 0 0 M CHG 2 10 1 11 -1 M END " Nitrofuran derivative anti-infective agent used for urinary tract infections. f 4 1 5 0 0 3 4 NA 9 1 InChI=1S/C10H8N4O5/c15-8-6-13(10(16)12-8)11-5-1-2-7-3-4-9(19-7)14(17)18/h1-5H,6H2,(H,12,15,16) [O-][N+](=O)C1=CC=C(O1)C=CC=NN1CC(=O)NC1=O 15 DECBQELQORZLLP-UHFFFAOYSA-N 4596 C34H53NO11 651.794 4832 -0.18 -4.06 854601-70-0 126.77 2 naloxegol 2 nal- " -INDIGO-08151712082D 48 52 0 0 0 0 0 0 0 0999 V2000 44.8151 52.5034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44.4036 51.7911 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 43.9903 51.0829 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 43.1653 51.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.7538 50.3767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.5522 49.8076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44.4036 50.3767 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 45.2286 50.3767 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 45.6401 51.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.2286 51.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.9430 49.9632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46.6574 50.3767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.3718 49.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.0862 50.3767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48.8006 49.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.5148 50.3767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.2292 49.9632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 50.9436 50.3767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.6600 49.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.3744 50.3767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 53.0888 49.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.8032 50.3767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.5176 49.9632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 55.2320 50.3767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.9464 49.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.6608 50.3767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 57.3752 49.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.0896 50.3767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.8040 49.9632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 59.5182 50.3767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.2326 49.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.9470 50.3767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 61.6614 49.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.4036 49.5517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.9290 50.3767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.5155 49.6623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41.5155 51.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.9290 51.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.7538 51.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.1653 52.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.9903 52.4972 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 44.4015 53.2137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 43.5767 53.2137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.5809 51.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.1159 53.6251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.8303 53.2137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.5447 53.6251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.8274 52.9803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 41 2 1 0 0 0 0 3 4 1 6 0 0 0 3 7 1 0 0 0 0 3 44 1 0 0 0 0 4 5 1 0 0 0 0 4 39 2 0 0 0 0 5 6 1 0 0 0 0 5 35 2 0 0 0 0 7 6 1 0 0 0 0 7 8 1 0 0 0 0 7 34 1 1 0 0 0 8 11 1 6 0 0 0 8 9 1 0 0 0 0 10 9 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 38 37 2 0 0 0 0 39 38 1 0 0 0 0 40 39 1 0 0 0 0 41 40 1 0 0 0 0 41 42 1 0 0 0 0 41 48 1 6 0 0 0 42 43 1 0 0 0 0 42 45 1 0 0 0 0 44 43 1 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 M END " A peripherally acting opioid receptor antagonist specific for mu-opioid receptors. Used to decrease the constipating effects of opioids. f 6 26 2 0 0 0 24 NA 12 2 InChI=1S/C34H53NO11/c1-3-9-35-10-8-33-30-26-4-5-27(36)31(30)46-32(33)28(6-7-34(33,37)29(35)25-26)45-24-23-44-22-21-43-20-19-42-18-17-41-16-15-40-14-13-39-12-11-38-2/h3-5,28-29,32,36-37H,1,6-25H2,2H3/t28-,29+,32-,33-,34+/m0/s1 COCCOCCOCCOCCOCCOCCOCCO[C@H]1CC[C@@]2(O)[C@H]3CC4=C5C(O[C@@H]1[C@@]25CCN3CC=C)=C(O)C=C4 23 1 XNKCCCKFOQNXKV-ZRSCBOBOSA-N ONP 4597 C18H19F8N5O2 489.37 4833 0.87 -3.77 911637-19-9 92.42 0 gemigliptin -gliptin " -INDIGO-08151712082D 33 35 0 0 0 0 0 0 0 0999 V2000 54.0616 49.7339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.7761 49.3206 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 53.6481 49.0195 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 53.2366 49.7339 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 54.0616 50.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.3493 50.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.3493 51.8057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.6369 52.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.9245 51.8057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 51.9245 50.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.6369 50.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.2100 52.2192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.4935 51.8057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.7791 52.2192 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 49.0646 51.8057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.3502 52.2192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 48.3502 53.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.6378 53.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.1300 54.1047 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 48.1782 54.0781 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 46.9213 53.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.9213 52.2192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.6378 51.8057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.6378 50.9807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 49.7791 53.0442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 51.2100 53.0442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 54.0616 52.2213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 54.7740 51.8057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.7740 50.9745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 55.4885 52.2192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.2029 51.8057 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 55.9020 52.9337 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 55.0770 52.9337 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 27 2 0 0 0 0 8 9 1 0 0 0 0 9 12 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 12 13 1 0 0 0 0 12 26 2 0 0 0 0 14 13 1 0 0 0 0 14 15 1 0 0 0 0 14 25 1 1 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 22 21 1 0 0 0 0 23 22 1 0 0 0 0 23 24 2 0 0 0 0 28 27 1 0 0 0 0 28 30 1 0 0 0 0 29 28 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 M END " Dipeptidyl Peptidase IV Inhibitors; orally active small molecule for the treatment of type II diabetes f 4 12 2 0 8 2 6 NA 7 1 InChI=1S/C18H19F8N5O2/c19-16(20)3-1-12(32)31(8-16)6-9(27)5-13(33)30-4-2-10-11(7-30)28-15(18(24,25)26)29-14(10)17(21,22)23/h9H,1-8,27H2/t9-/m0/s1 N[C@H](CN1CC(F)(F)CCC1=O)CC(=O)N1CCC2=C(N=C(N=C2C1)C(F)(F)F)C(F)(F)F 18 ZWPRRQZNBDYKLH-VIFPVBQESA-N 4598 C23H36N2O4 404.551 4834 4.83 -3.55 491833-29-5 71.03 0 eliglustat 1 -stat " -INDIGO-08151712082D 29 31 0 0 0 0 0 0 0 0999 V2000 52.9801 51.7353 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 52.2663 51.3242 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 51.5543 51.7353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.5543 52.5597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 52.2273 53.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.9450 53.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.1370 53.8344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.8934 53.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.2663 50.4996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 51.5522 50.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.8382 50.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.1241 50.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.4103 50.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.6962 50.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.9821 50.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.2683 50.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.5542 50.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.5522 49.2618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 52.9801 52.5597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 53.6942 51.3242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.4083 51.7395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.1203 51.3242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.1203 50.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.4083 50.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.6942 50.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.8320 50.0761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 56.5440 50.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.5440 51.3242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.8320 51.7395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 19 1 6 0 0 0 1 20 1 0 0 0 0 2 3 1 0 0 0 0 2 9 1 6 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 7 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 18 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 20 21 1 0 0 0 0 20 25 2 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 29 1 0 0 0 0 23 26 1 0 0 0 0 24 23 2 0 0 0 0 25 24 1 0 0 0 0 26 27 1 0 0 0 0 28 27 1 0 0 0 0 29 28 1 0 0 0 0 M END " "Eliglustat tartrate is a small molecule inhibitor of glucosylceramide synthase that resembles the ceramide substrate for the enzyme. Gaucher disease is caused by a deficiency of the lysosomal enzyme acid beta-glucosidase. Acid beta-glucosidase catalyzes the conversion of the sphingolipid glucocerebroside into glucose and ceramide. The enzymatic deficiency causes an accumulation of glucosylceramide (GL-1) primarily in the lysosomal compartment of macrophages, giving rise to foam cells or ""Gaucher cells""." f 6 16 1 0 0 1 11 NA 6 2 InChI=1S/C23H36N2O4/c1-2-3-4-5-6-9-22(26)24-19(17-25-12-7-8-13-25)23(27)18-10-11-20-21(16-18)29-15-14-28-20/h10-11,16,19,23,27H,2-9,12-15,17H2,1H3,(H,24,26)/t19-,23-/m1/s1 CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)C1=CC=C2OCCOC2=C1 16 1 FJZZPCZKBUKGGU-AUSIDOKSSA-N OFP 4599 C22H27N3O3S 413.54 4835 3.93 -4.64 33414-33-4 61.88 0 ethacizine " -INDIGO-08151712082D 29 31 0 0 0 0 0 0 0 0999 V2000 -2.5634 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2779 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2779 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5634 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8489 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8489 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1345 1.4438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1345 -0.2063 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4200 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4200 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2945 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2945 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0089 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0089 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9923 1.4438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7068 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4213 1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7068 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4213 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4213 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1345 2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4200 2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8489 2.6813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4200 3.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2945 3.9188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2945 4.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0090 3.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0090 5.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7234 3.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 7 6 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 11 10 2 0 0 0 0 10 9 1 0 0 0 0 9 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 7 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 M END " f 12 8 2 0 0 2 8 NA 6 1 InChI=1S/C22H27N3O3S/c1-4-24(5-2)14-13-21(26)25-17-9-7-8-10-19(17)29-20-12-11-16(15-18(20)25)23-22(27)28-6-3/h7-12,15H,4-6,13-14H2,1-3H3,(H,23,27) CCOC(=O)NC1=CC2=C(SC3=CC=CC=C3N2C(=O)CCN(CC)CC)C=C1 21 PQXGNJKJMFUPPM-UHFFFAOYSA-N 4743 4970 189261-10-7 natalizumab 1 -zumab A humanized monoclonal immunoglobulin G4 antibody to human INTEGRIN ALPHA4 that binds to the alpha4 subunit of INTEGRIN ALPHA4BETA1 and integrin alpha4beta7. It is used as an IMMUNOLOGIC FACTOR in the treatment of RELAPSING-REMITTING MULTIPLE SCLEROSIS and CROHN'S DISEASE. f NA 1 4593 C22H24N2O7S 460.5 4829 1.46 -4.13 608141-41-9 119.08 0 apremilast 6 -milast " -INDIGO-08151712082D 32 34 0 0 0 0 0 0 0 0999 V2000 51.9197 52.4438 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 51.9197 53.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.6342 53.6803 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 53.3486 53.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.0456 54.3947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 52.2206 54.3947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 51.2053 52.0303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 51.2053 51.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.7867 50.6218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 49.7743 51.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.7743 52.0303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.4908 52.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.4908 53.2688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 49.0619 52.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.3454 52.0303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.3454 51.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.0619 50.7938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.0619 49.9688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 48.3475 49.5553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.6330 49.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.3475 48.7303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 52.6342 52.0303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.6342 51.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.3486 50.7938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.3486 49.9688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 52.6342 49.5553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.9197 49.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.0631 51.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.0631 52.0303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.3486 52.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.7775 50.7938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 55.4920 51.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 6 0 0 0 1 7 1 0 0 0 0 1 22 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 2 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 17 2 0 0 0 0 11 14 2 0 0 0 0 12 11 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 16 15 2 0 0 0 0 17 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 22 23 2 0 0 0 0 22 30 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 28 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 28 31 1 0 0 0 0 29 28 1 0 0 0 0 30 29 2 0 0 0 0 31 32 1 0 0 0 0 M END " Apremilast is an oral small-molecule inhibitor of phosphodiesterase 4 (PDE4) specific for cyclic adenosine monophosphate (cAMP). PDE4 inhibition results in increased intracellular cAMP levels. The specific mechanism(s) by which apremilast exerts its therapeutic action in psoriatic arthritis patients and psoriasis patients is not well defined. f 12 7 3 0 0 3 8 NA 9 1 InChI=1S/C22H24N2O7S/c1-5-31-19-11-14(9-10-18(19)30-3)17(12-32(4,28)29)24-21(26)15-7-6-8-16(23-13(2)25)20(15)22(24)27/h6-11,17H,5,12H2,1-4H3,(H,23,25)/t17-/m1/s1 CCOC1=C(OC)C=CC(=C1)[C@@H](CS(C)(=O)=O)N1C(=O)C2=CC=CC(NC(C)=O)=C2C1=O 22 2 IMOZEMNVLZVGJZ-QGZVFWFLSA-N OFP 4594 C23H27ClO7 450.91 4830 2.58 -3.61 864070-44-0 108.61 0 empagliflozin 24 -gliflozin " -INDIGO-08151712082D 31 34 0 0 0 0 0 0 0 0999 V2000 54.9539 49.9137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 54.9539 50.7387 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 54.2415 51.1502 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 53.5270 50.7387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.8144 51.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.0981 50.7387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.3837 51.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.6690 50.7387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.6690 49.9137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.9545 49.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.2401 49.9137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.2401 50.7387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.9545 51.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.5256 49.5002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47.8091 49.9137 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 46.9781 49.9137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.7405 50.6855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.4243 51.1912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48.0775 50.6855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.0981 49.9137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.8144 49.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.5270 49.9137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.3837 49.5002 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 54.2415 51.9752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 54.9539 52.3887 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 55.6704 51.9752 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 55.6704 51.1502 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 56.3848 50.7387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 56.3848 52.3887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 54.9539 53.2137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.6704 53.6252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 27 2 1 0 0 0 0 3 4 1 6 0 0 0 3 24 1 0 0 0 0 4 5 2 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 20 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 14 1 0 0 0 0 12 11 1 0 0 0 0 13 12 2 0 0 0 0 15 14 1 1 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 19 18 1 0 0 0 0 20 23 1 0 0 0 0 21 20 1 0 0 0 0 22 21 2 0 0 0 0 25 24 1 0 0 0 0 25 30 1 6 0 0 0 26 25 1 0 0 0 0 26 29 1 1 0 0 0 27 26 1 0 0 0 0 27 28 1 6 0 0 0 30 31 1 0 0 0 0 M END " Empagliflozin is an inhibitor of SGLT2. By inhibiting SGLT2, empagliflozin reduces renal reabsorption of filtered glucose and lowers the renal threshold for glucose, and thereby increases urinary glucose excretion. f 12 11 0 0 1 0 6 NA 7 4 InChI=1S/C23H27ClO7/c24-18-6-3-14(23-22(28)21(27)20(26)19(11-25)31-23)10-15(18)9-13-1-4-16(5-2-13)30-17-7-8-29-12-17/h1-6,10,17,19-23,25-28H,7-9,11-12H2/t17-,19+,20+,21-,22+,23-/m0/s1 OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=CC(CC2=CC=C(O[C@H]3CCOC3)C=C2)=C(Cl)C=C1 20 12 OBWASQILIWPZMG-QZMOQZSNSA-N ONP 4832 C36H51Cl2N3O4 660.72 5052 10.6 -6.44 1259305-29-7 62.32 2 aripiprazole lauroxil 5 -piprazole " -INDIGO-08151712082D 45 48 0 0 0 0 0 0 0 0999 V2000 -0.3869 -1.2302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1014 -1.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3275 -1.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8158 -1.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0399 -1.2282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3275 -2.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5323 -1.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7523 -1.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0399 -2.8905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2468 -1.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7523 -2.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4647 -1.2282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9612 -1.6437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4647 -2.8905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1772 -1.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9612 -2.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6736 -1.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1772 -2.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8916 -1.2302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6736 -2.8802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3901 -1.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3901 -2.4687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1046 -2.8802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8170 -2.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1046 -3.7052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8170 -1.6437 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.5335 -2.8802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8170 -4.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2480 -2.4687 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.5335 -3.7052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4647 0.2774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 0.6899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8937 0.2774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8937 -0.5476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6082 0.6899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3226 0.2774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0371 0.6899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7516 0.2774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4660 0.6899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1805 0.2774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8950 0.6899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6095 0.2774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3239 0.6899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0384 0.2774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7529 0.6899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 11 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 20 22 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 2 0 0 0 0 28 30 1 0 0 0 0 12 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 M END " prodrug of aripiprazole, following intramuscular injection is converted by enzyme-mediated hydrolysis to N-hydroxymethyl aripiprazole which is then hydrolyzed to aripiprazole f 12 22 2 0 2 2 20 NA 7 0 InChI=1S/C36H51Cl2N3O4/c1-2-3-4-5-6-7-8-9-10-16-35(43)45-28-41-33-27-30(19-17-29(33)18-20-34(41)42)44-26-12-11-21-39-22-24-40(25-23-39)32-15-13-14-31(37)36(32)38/h13-15,17,19,27H,2-12,16,18,20-26,28H2,1H3 CCCCCCCCCCCC(=O)OCN1C(=O)CCC2=CC=C(OCCCCN3CCN(CC3)C3=C(Cl)C(Cl)=CC=C3)C=C12 24 2 DDINXHAORAAYAD-UHFFFAOYSA-N ONP 4833 C20H21N3O4 367.405 5053 0.11 -4.32 38964-88-4 112.73 0 amino(diphenylhydantoin) valeric acid " -INDIGO-08151712082D 27 29 0 0 0 0 0 0 0 0999 V2000 3.1232 0.2652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1232 -0.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4087 -0.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8377 -0.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8377 -1.7973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5522 -0.5598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6943 -0.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9798 -0.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2653 -0.5598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1791 0.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6279 0.4322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0404 -0.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4884 -0.8954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7922 0.8127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6599 -1.7023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7548 0.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4529 -0.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2779 -0.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6904 -1.7113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2779 -2.4257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4529 -2.4257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0404 -1.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7548 0.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4693 1.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1838 0.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1838 0.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4693 -0.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 13 15 2 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 16 23 1 0 0 0 0 16 27 2 0 0 0 0 M END " t 12 5 3 0 0 3 7 NA 7 3 InChI=1S/C20H21N3O4/c21-16(17(24)25)12-7-13-23-18(26)20(22-19(23)27,14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,16H,7,12-13,21H2,(H,22,27)(H,24,25) NC(CCCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1)C(O)=O 20 PAJBBDCZSMDSFL-UHFFFAOYSA-N 4834 C17H20F2N4O3S 398.43 5054 0.14 -2.87 1226781-44-7 90.45 0 omarigliptin -gliptin " -INDIGO-08151712082D 27 30 0 0 0 0 0 0 0 0999 V2000 -6.1580 1.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9830 1.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3955 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9830 0.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1580 0.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7455 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9205 0.7366 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5080 0.0221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6830 0.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2705 0.7366 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6830 1.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5080 1.4511 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4455 0.7366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9606 0.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1760 0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1760 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9606 1.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3914 0.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0935 0.7366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3913 1.4040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3955 2.1656 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.7455 -0.6923 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9185 0.7365 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3311 1.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9185 -0.0885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6330 0.3240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9205 2.1655 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 6 1 6 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 10 13 1 1 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 15 18 2 0 0 0 0 16 20 2 0 0 0 0 2 21 1 0 0 0 0 5 22 1 0 0 0 0 19 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 23 26 2 0 0 0 0 12 27 1 1 0 0 0 M END " f 9 8 0 0 2 0 2 NA 7 1 InChI=1S/C17H20F2N4O3S/c1-27(24,25)23-7-10-6-22(8-16(10)21-23)12-5-15(20)17(26-9-12)13-4-11(18)2-3-14(13)19/h2-4,7,12,15,17H,5-6,8-9,20H2,1H3/t12-,15+,17-/m1/s1 CS(=O)(=O)N1C=C2CN(CC2=N1)[C@H]1CO[C@@H]([C@@H](N)C1)C1=C(F)C=CC(F)=C1 21 MKMPWKUAHLTIBJ-ISTRZQFTSA-N 4595 C86H109N21O26S2 1917.06 4831 -5.16 742092-03-1 716.39 3 vintafolide vin- " -INDIGO-08151712082D 138149 0 0 0 0 0 0 0 0999 V2000 55.9965 45.7587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.7110 46.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.2821 46.1702 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 54.5676 46.5857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 53.8552 46.1702 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 52.4305 46.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.4305 45.3390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.1429 44.9234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 53.8552 45.3390 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 54.5676 44.9234 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 55.2821 45.3390 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 55.9965 44.9275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 54.5676 44.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.2821 43.6869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 55.9986 44.0984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 56.7130 43.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.4275 44.0984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 58.1419 43.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.8564 44.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.5708 43.6869 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 60.2853 44.0984 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 60.9997 43.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.7141 44.0984 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 62.4286 43.6869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 63.1430 44.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 63.8575 43.6869 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 64.5719 44.0984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 65.2864 43.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 66.0008 44.0984 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 66.7153 43.6869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 67.4318 44.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 68.1462 43.6869 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 68.8607 44.0984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 69.5751 43.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 70.2896 44.0984 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 71.0040 43.6869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 71.7185 44.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 72.4329 43.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 73.1473 44.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 73.8618 43.6869 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 74.5762 44.0984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 75.2907 43.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 75.2907 42.8619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 76.0051 44.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 76.0051 44.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 76.7216 45.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 77.4340 44.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 77.4340 44.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 76.7216 43.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 78.1487 45.3369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 78.8631 44.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 79.5794 45.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 80.2920 44.9192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 81.0044 45.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 81.0044 46.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 80.2920 46.5837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 79.5794 46.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 81.7168 46.5837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 82.4292 46.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 82.4292 45.3369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 81.7168 44.9192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 81.7168 44.0943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 83.1436 46.5795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 73.8618 42.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 74.5762 42.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 73.1473 42.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 71.7185 44.9234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 70.2896 44.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 69.5751 45.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 68.8526 44.9357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 69.5751 46.1619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 69.5751 42.8619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 68.1462 42.1885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 68.8607 41.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 69.5751 42.1885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 70.2896 41.7750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 71.0040 42.1885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 71.0040 43.0135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 71.7185 41.7750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 67.4318 44.9234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 66.0008 44.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 65.2864 45.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 64.5657 44.9357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 65.2864 46.1619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 65.2864 42.8619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 63.8575 42.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 63.1348 42.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 62.4203 42.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 63.1348 41.6358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 63.1430 44.9234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 61.7141 44.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 62.4286 45.3369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 60.9997 45.3369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 56.7130 42.8619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 53.8532 43.6869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 55.2821 44.5119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 53.1429 44.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.7181 44.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.0057 45.3390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.0057 46.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.7181 46.5857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.0057 47.8938 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 49.8101 47.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.0956 47.6032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48.3812 47.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.8101 46.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 50.2931 48.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.2931 49.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.8663 49.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.8663 48.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.5787 47.8938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 48.1539 47.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.4415 48.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.4415 49.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.1539 49.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.0057 49.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.7181 49.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.3711 49.6440 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0 52.7559 48.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.3403 47.8323 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 51.7181 48.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.0835 47.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.4991 48.6656 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 53.1736 49.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.2135 49.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.9300 48.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.0722 48.0720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 52.1417 47.0319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 50.2913 44.9275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 49.5766 45.3390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.1429 46.5857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.1429 47.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.5676 47.4167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 55.2821 47.8344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.9945 47.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.9945 46.5857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.8532 46.9993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 54.5697 45.7515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 6 0 0 0 4 3 1 0 0 0 0 11 3 1 0 0 0 0 3136 1 0 0 0 0 5 4 1 0 0 0 0 4133 1 0 0 0 0 4137 1 6 0 0 0 5 6 1 0 0 0 0 9 5 1 0 0 0 0 5131 1 1 0 0 0 6 7 1 0 0 0 0 6101 2 0 0 0 0 7 8 1 0 0 0 0 7 98 2 0 0 0 0 8 97 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 0 0 0 0 10 13 1 6 0 0 0 10 96 1 1 0 0 0 10 11 1 0 0 0 0 11 12 1 1 0 0 0 13 14 1 0 0 0 0 13 95 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 94 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 23 22 1 0 0 0 0 23 24 1 1 0 0 0 23 91 1 0 0 0 0 24 25 1 0 0 0 0 26 25 1 0 0 0 0 25 90 2 0 0 0 0 26 27 1 1 0 0 0 26 86 1 0 0 0 0 27 28 1 0 0 0 0 29 28 1 0 0 0 0 28 85 2 0 0 0 0 29 30 1 6 0 0 0 29 81 1 0 0 0 0 30 31 1 0 0 0 0 32 31 1 0 0 0 0 31 80 2 0 0 0 0 32 33 1 1 0 0 0 32 73 1 0 0 0 0 33 34 1 0 0 0 0 35 34 1 0 0 0 0 34 72 2 0 0 0 0 35 36 1 6 0 0 0 35 68 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 67 2 0 0 0 0 38 39 1 0 0 0 0 40 39 1 0 0 0 0 40 41 1 6 0 0 0 40 64 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 44 45 2 0 0 0 0 44 49 1 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 50 1 0 0 0 0 48 47 1 0 0 0 0 49 48 2 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 52 57 2 0 0 0 0 53 54 2 0 0 0 0 54 55 1 0 0 0 0 54 61 1 0 0 0 0 55 58 2 0 0 0 0 56 55 1 0 0 0 0 57 56 1 0 0 0 0 58 59 1 0 0 0 0 59 63 1 0 0 0 0 60 59 2 0 0 0 0 61 60 1 0 0 0 0 61 62 2 0 0 0 0 64 65 1 0 0 0 0 64 66 2 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 69 71 2 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 2 0 0 0 0 77 79 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 82 84 2 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 87 89 2 0 0 0 0 91 92 1 0 0 0 0 91 93 2 0 0 0 0 98 99 1 0 0 0 0 99129 1 0 0 0 0 100 99 2 0 0 0 0 102100 1 6 0 0 0 101100 1 0 0 0 0 102103 1 1 0 0 0 102107 1 0 0 0 0 102121 1 0 0 0 0 103104 1 0 0 0 0 103106 2 0 0 0 0 104105 1 0 0 0 0 107108 2 0 0 0 0 107111 1 0 0 0 0 108109 1 0 0 0 0 108116 1 0 0 0 0 109110 1 0 0 0 0 109115 2 0 0 0 0 110112 2 0 0 0 0 111110 1 0 0 0 0 112113 1 0 0 0 0 114113 2 0 0 0 0 115114 1 0 0 0 0 116117 1 0 0 0 0 118117 1 0 0 0 0 118119 1 6 0 0 0 118124 1 0 0 0 0 120119 1 0 0 0 0 120122 1 0 0 0 0 120128 1 6 0 0 0 120121 1 0 0 0 0 123122 1 0 0 0 0 123124 1 0 0 0 0 123125 1 6 0 0 0 123127 1 1 0 0 0 125126 1 0 0 0 0 129130 1 0 0 0 0 131132 1 0 0 0 0 133132 1 0 0 0 0 133134 1 0 0 0 0 135134 1 0 0 0 0 136135 2 0 0 0 0 9138 1 1 0 0 0 M END " has significant antiproliferative activity and tolerability, thus lending support to an ongoing phase 1 trial for the treatment of advanced malignancies f 20 43 23 0 0 19 44 NA 47 23 InChI=1S/C86H109N21O26S2/c1-6-82(129)35-42-36-85(78(127)132-5,64-47(21-26-106(39-42)41-82)46-12-8-9-13-50(46)95-64)49-30-48-57(34-58(49)131-4)105(3)75-84(48)23-27-107-25-11-22-83(7-2,74(84)107)76(125)86(75,130)77(126)103-104-81(128)133-28-29-134-135-40-56(73(123)124)100-70(119)55(33-62(113)114)99-69(118)54(32-61(111)112)98-67(116)51(14-10-24-90-79(87)88)96-68(117)53(31-60(109)110)94-59(108)20-19-52(72(121)122)97-66(115)43-15-17-44(18-16-43)91-37-45-38-92-65-63(93-45)71(120)102-80(89)101-65/h8-9,11-13,15-18,22,30,34,38,42,51-56,74-76,91,95,125,129-130H,6-7,10,14,19-21,23-29,31-33,35-37,39-41H2,1-5H3,(H,94,108)(H,96,117)(H,97,115)(H,98,116)(H,99,118)(H,100,119)(H,103,126)(H,104,128)(H,109,110)(H,111,112)(H,113,114)(H,121,122)(H,123,124)(H4,87,88,90)(H3,89,92,101,102,120)/t42-,51-,52-,53-,54-,55-,56-,74-,75+,76+,82-,83+,84+,85-,86-/m0/s1 CC[C@]1(O)C[C@@H]2C[N@](C1)CCC1=C(NC3=CC=CC=C13)[C@@](C2)(C(=O)OC)C1=C(OC)C=C2N(C)[C@@H]3[C@]4(CCN5CC=C[C@](CC)([C@@H]45)[C@@H](O)[C@]3(O)C(=O)NNC(=O)OCCSSC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)CC[C@H](NC(=O)C3=CC=C(NCC4=CNC5=NC(N)=NC(=O)C5=N4)C=C3)C(O)=O)C(O)=O)C2=C1 87 KUZYSQSABONDME-QRLOMCMNSA-N 4591 C9H8INO3 303.072 4827 0.93 -3.16 7230-65-1 66.4 iodohippurate sodium I125 io- " -INDIGO-08151712082D 14 14 0 0 0 0 0 0 0 0999 V2000 51.2007 52.2738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.9156 51.8621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 52.6301 52.2738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.3447 51.8621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.0593 52.2738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 53.3447 51.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 51.2007 53.0989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 50.4862 51.8621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.7716 52.2738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.7716 53.2301 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 49.0570 51.8621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.0570 51.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.7716 50.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.4862 51.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 2 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 13 12 1 0 0 0 0 14 13 2 0 0 0 0 M ISO 1 10 125 M END " f 6 1 2 0 1 2 3 NA 4 2 InChI=1S/C9H8INO3/c10-7-4-2-1-3-6(7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13)/i10-2 OC(=O)CNC(=O)C1=C([125I])C=CC=C1 9 CORFWQGVBFFZHF-CKWBHOIGSA-N 4592 C9H8INO3 309.073 4828 0.93 -3.16 881-17-4 66.4 iodohippurate sodium I131 io- " -INDIGO-08151712082D 14 14 0 0 0 0 0 0 0 0999 V2000 51.2007 52.2738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.9156 51.8621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 52.6301 52.2738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.3447 51.8621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.0593 52.2738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 53.3447 51.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 51.2007 53.0989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 50.4862 51.8621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.7716 52.2738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.7716 53.2301 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 49.0570 51.8621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.0570 51.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.7716 50.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.4862 51.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 2 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 13 12 1 0 0 0 0 14 13 2 0 0 0 0 M ISO 1 10 131 M END " f 6 1 2 0 1 2 3 NA 4 2 InChI=1S/C9H8INO3/c10-7-4-2-1-3-6(7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13)/i10+4 OC(=O)CNC(=O)C1=C([131I])C=CC=C1 9 CORFWQGVBFFZHF-AKGSDVBQSA-N OFM 4586 C21H36N4O8 472.539 4822 -2.21 -3.41 203120-46-1 193.29 2 laninamivir octanoate hydrate -amivir " -INDIGO-08151712082D 34 34 0 0 0 0 0 0 0 0999 V2000 52.6335 51.1514 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 53.3480 51.5629 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 54.0645 51.1514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.7789 51.5629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 53.3480 52.3879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 52.6335 50.3264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 53.3480 49.9128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.9191 51.5629 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 51.2067 51.1514 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 51.2067 50.3264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 50.4922 49.9128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.7777 50.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.4922 49.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 50.4901 51.5629 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 49.7757 51.1514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 49.0612 51.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.0612 52.3879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 48.3468 51.1514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 50.4901 52.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.2067 52.8014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.9191 52.3879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 51.2067 53.6264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.4922 54.0379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 51.9211 54.0379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 51.9191 50.7379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 55.4930 51.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.2079 51.5613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.4921 50.3246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 56.9219 51.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.6368 51.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.3508 51.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.0658 51.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.7798 51.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.4947 51.5567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 1 0 0 0 8 1 1 1 0 0 0 2 3 1 0 0 0 0 2 5 1 6 0 0 0 3 4 1 0 0 0 0 6 7 1 0 0 0 0 9 8 1 0 0 0 0 8 21 1 0 0 0 0 8 25 1 6 0 0 0 9 10 1 6 0 0 0 14 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 14 15 1 1 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 20 19 2 0 0 0 0 20 22 1 0 0 0 0 21 20 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 4 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 M END " an antiviral agent f 0 8 5 0 0 3 7 NA 11 7 InChI=1S/C21H36N4O8/c1-4-5-6-7-8-9-16(28)32-11-14(27)18(31-3)19-17(24-12(2)26)13(25-21(22)23)10-15(33-19)20(29)30/h10,13-14,17-19,27H,4-9,11H2,1-3H3,(H,24,26)(H,29,30)(H4,22,23,25)/t13-,14+,17+,18+,19+/m0/s1 CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(=C[C@H](NC(N)=N)[C@H]1NC(C)=O)C(O)=O 10 UKTIJASCFRNWCB-RMIBSVFLSA-N 4587 C15H28N4O4 328.413 4823 -1.31 -2.94 330600-85-6 148.53 1 peramivir 1 -amivir " -INDIGO-08151712082D 24 24 0 0 0 0 0 0 0 0999 V2000 52.1996 51.9110 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 52.9136 51.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.6276 51.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.3416 51.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.9136 50.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.6276 50.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.1996 52.7355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 52.9136 53.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.6276 52.7355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.9136 53.9712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 51.4855 51.4977 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 51.2174 50.7264 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 51.9396 50.3275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 51.9396 49.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.2256 49.0918 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 52.6516 49.0918 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 50.3869 50.7264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.1494 51.4977 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 50.8307 52.0031 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 50.8307 52.8276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 49.4354 51.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.7214 51.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 49.4354 52.7355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 52.1177 50.9680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 1 0 0 0 11 1 1 1 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 11 12 1 0 0 0 0 19 11 1 0 0 0 0 11 24 1 6 0 0 0 12 13 1 6 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 18 17 1 0 0 0 0 18 21 1 6 0 0 0 19 18 1 0 0 0 0 19 20 1 1 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 M END " Peramivir is an inhibitor of influenza virus neuraminidase, an enzyme that releases viral particles from the plasma membrane of infected cells. f 0 12 3 0 0 3 7 NA 8 6 InChI=1S/C15H28N4O4/c1-4-8(5-2)12(18-7(3)20)11-10(19-15(16)17)6-9(13(11)21)14(22)23/h8-13,21H,4-6H2,1-3H3,(H,18,20)(H,22,23)(H4,16,17,19)/t9-,10+,11+,12-,13+/m0/s1 CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@H](C[C@H]1NC(N)=N)C(O)=O 9 1 XRQDFNLINLXZLB-CKIKVBCHSA-N ONP 4581 C21H26FNO3 358.444 4818 3.94 -5.54 902143-01-5 39.72 0 florbetaben F18 1 " -INDIGO-08151712082D 26 27 0 0 0 0 0 0 0 0999 V2000 3.2116 -0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4971 -0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4971 -1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2116 -1.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9261 -1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9261 -0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6405 -0.0589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3550 -0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7827 -1.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0682 -1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -1.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3607 -1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0752 -1.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0752 -2.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3607 -2.9465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -2.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7897 -2.9464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5041 -2.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2186 -2.9464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9331 -2.5339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6476 -2.9464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3620 -2.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0765 -2.9464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7910 -2.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5054 -2.9464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2199 -2.5339 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 16 11 1 0 0 0 0 12 11 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M ISO 1 26 18 M END " Florbetaben F18 is a F18-labeled stilbene derivative, which binds to beta-amyloid plaques in the brain. The F 18 isotope produces a positron signal that is detected by a PET scanner. f 12 7 2 0 1 0 12 NA 4 1 InChI=1S/C21H26FNO3/c1-23-20-8-4-18(5-9-20)2-3-19-6-10-21(11-7-19)26-17-16-25-15-14-24-13-12-22/h2-11,23H,12-17H2,1H3/b3-2+/i22-1 CNC1=CC=C(\C=C\C2=CC=C(OCCOCCOCC[18F])C=C2)C=C1 13 1 NCWZOASIUQVOFA-FWZJPQCDSA-N ONP 4568 C20H19FN8O2 422.424 4807 2.06 -3.79 625115-55-1 138.07 0 riociguat 5 -ciguat " -INDIGO-08151712082D 31 34 0 0 0 0 0 0 0 0999 V2000 49.6862 53.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.6862 52.1806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 50.4006 51.7691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 50.4006 50.9441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.9697 50.9441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.9697 51.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.2573 52.1806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 47.5408 51.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.5408 50.9441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.2573 50.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.1151 50.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.8275 50.9441 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 52.5440 50.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.2584 50.9441 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 52.5440 49.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.8275 49.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.1151 49.7056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 51.8275 48.4691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 53.2584 49.2941 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 54.1550 49.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.8694 49.3985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 55.5839 49.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.1550 50.6370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 53.2584 48.4691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.4006 53.4191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.1151 53.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.1151 52.1806 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 51.8295 53.4191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.8295 54.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.1151 54.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.4006 54.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 10 2 0 0 0 0 6 5 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 9 1 0 0 0 0 11 12 1 0 0 0 0 11 17 2 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 19 1 0 0 0 0 16 15 2 0 0 0 0 16 18 1 0 0 0 0 17 16 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 20 23 2 0 0 0 0 21 22 1 0 0 0 0 25 26 2 0 0 0 0 25 31 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 30 29 1 0 0 0 0 31 30 2 0 0 0 0 M END " guanylate cyclase stimulator f 16 3 1 0 1 1 5 NA 10 2 InChI=1S/C20H19FN8O2/c1-28(20(30)31-2)15-16(22)25-18(26-17(15)23)14-12-7-5-9-24-19(12)29(27-14)10-11-6-3-4-8-13(11)21/h3-9H,10H2,1-2H3,(H4,22,23,25,26) COC(=O)N(C)C1=C(N)N=C(N=C1N)C1=NN(CC2=C(F)C=CC=C2)C2=NC=CC=C12 25 1 WXXSNCNJFUAIDG-UHFFFAOYSA-N ONP 5771 C21H22N4O3 378.432 5465 4.51 -4.03 1050477-31-0 110.26 0 finerenone -renone " -INDIGO-04012211542D 28 30 0 0 1 0 0 0 0 0999 V2000 -0.9191 0.9058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2046 1.3183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5099 0.9058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5099 0.0808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2046 -0.3317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2046 -1.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5099 -1.5692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2243 -1.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2243 -0.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9388 0.0808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6533 -0.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6533 -1.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9388 -1.5692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3678 -1.5692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3678 0.0808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0822 -0.3317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3678 0.9058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1938 0.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6417 1.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8967 2.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7036 2.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2557 1.8215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0007 1.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9586 3.2192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2135 4.0039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8348 1.3069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0278 1.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5099 -2.3942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 12 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 10 18 1 6 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 18 23 4 0 0 0 0 21 24 1 0 0 0 0 24 25 3 0 0 0 0 19 26 1 0 0 0 0 26 27 1 0 0 0 0 7 28 1 0 0 0 0 M END " Finerenone is a nonsteroidal, selective antagonist of the mineralocorticoid receptor (MR), which is activated by aldosterone and cortisol and regulates gene transcription. Finerenone blocks MR mediated sodium reabsorption and MR overactivation in both epithelial (e.g., kidney) and nonepithelial (e.g., heart, and blood vessels) tissues. MR overactivation is thought to contribute to fibrosis and inflammation. Finerenone has a high potency and selectivity for the MR and has no relevant affinity for androgen, progesterone, estrogen, and glucocorticoid receptors. f 11 6 3 1 0 1 5 NA 7 2 InChI=1S/C21H22N4O3/c1-5-28-21-18-17(14-7-6-13(9-22)8-15(14)27-4)16(20(23)26)12(3)25-19(18)11(2)10-24-21/h6-8,10,17,25H,5H2,1-4H3,(H2,23,26)/t17-/m1/s1 CCOC1=NC=C(C2=C1[C@@H](C(=C(N2)C)C(=O)N)C3=C(C=C(C=C3)C#N)OC)C 20 BTBHLEZXCOBLCY-QGZVFWFLSA-N ONP 5772 C12H13N3O3S 279.31 5466 2.38 -3.48 59729-37-2 72.87 0 fexinidazole -nidazole " -INDIGO-04012211542D 19 20 0 0 0 0 0 0 0 0999 V2000 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0964 -2.9599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8414 -3.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0164 -3.7445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7615 -2.9599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0231 -2.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6362 -3.2570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4208 -3.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0339 -3.5541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8186 -3.2992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9901 -2.4922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3770 -1.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5924 -2.1951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7747 -2.2373 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9462 -1.4303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8810 -2.7050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0525 -1.8980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4941 -3.2570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 2 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 9 14 4 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 3 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 M CHG 2 17 1 19 -1 M END " Studies with Trypanosoma brucei and other protozoans suggest that, like for other nitrocontaining drugs, the nitroreductase (NTR) enzyme plays an important role in the bioactivation of fexinidazole resulting in generation of reactive amines and damage to DNA and proteins. The activity of fexinidazole and its metabolites (M1 and M2) is trypanocidal and appears to be concentration and time dependent. However, the precise mechanism by which fexinidazole and the two metabolites exhibit activity against T. brucei is not known. f 9 3 0 0 0 0 5 NA 6 0 InChI=1S/C12H13N3O3S/c1-14-11(13-7-12(14)15(16)17)8-18-9-3-5-10(19-2)6-4-9/h3-7H,8H2,1-2H3 CN1C(=CN=C1COC2=CC=C(C=C2)SC)[N+](=O)[O-] 12 MIWWSGDADVMLTG-UHFFFAOYSA-N ONP 5453 C27H29N5O3 471.561 5353 2.58 -4.66 1691249-45-2 102.48 0 zanubrutinib 1 -brutinib " -INDIGO-03252019372D 35 39 0 0 0 0 0 0 0 0999 V2000 -11.2946 0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0091 0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0091 -0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2946 -1.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5802 -0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5802 0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8657 -1.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1512 -0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4368 0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1512 0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4368 -1.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7223 -0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7223 0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0078 0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8477 2.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6725 2.1959 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0975 1.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6975 0.7672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8726 0.7528 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4477 1.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2601 0.1639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9073 1.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4727 0.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8976 -0.6759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4976 -1.3975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6727 -1.4119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2478 -0.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6478 0.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2727 -2.1335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4478 -2.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6976 -2.8406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0479 -2.8694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3362 1.3313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6218 1.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6218 2.5688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 9 13 2 0 0 0 0 10 8 2 0 0 0 0 8 11 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 15 20 1 0 0 0 0 17 22 2 0 0 0 0 18 21 1 0 0 0 0 19 23 1 1 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 23 24 1 0 0 0 0 23 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 30 32 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 22 1 0 0 0 0 21 14 2 0 0 0 0 14 22 1 0 0 0 0 M END " BRUKINSA (zanubrutinib) is a Bruton’s tyrosine kinase (BTK) inhibitor. Zanubrutinib forms a covalent bond with a cysteine residue in the BTK active site, leading to inhibition of BTK activity. BTK is a signaling molecule of the B-cell antigen receptor (BCR) and cytokine receptor pathways. In B-cells, BTK signaling results in activation of pathways necessary for B-cell proliferation, trafficking, chemotaxis, and adhesion. In nonclinical studies, zanubrutinib inhibited malignant B-cell proliferation and reduced tumor growth. f 15 8 4 0 0 2 6 NA 8 2 InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1 NC(=O)C1=C2NCC[C@@H](C3CCN(CC3)C(=O)C=C)N2N=C1C1=CC=C(OC2=CC=CC=C2)C=C1 29 1 RNOAOAWBMHREKO-QFIPXVFZSA-N ONP 5770 5464 1384260-65-4 aducanumab -umab " Mrv2114 10262116100D 0 0 0 0 0 999 V3000 M V30 BEGIN CTAB M V30 COUNTS 0 0 0 0 0 M V30 BEGIN ATOM M V30 END ATOM M V30 END CTAB M END " Aducanumab-avwa is a human, immunoglobulin gamma 1 (IgG1) monoclonal antibody directed against aggregated soluble and insoluble forms of amyloid beta. The accumulation of amyloid beta plaques in the brain is a defining pathophysiological feature of Alzheimer’s disease. ADUHELM reduces amyloid beta plaques, as evaluated in Studies 1, 2, and 3. f NA 4125 C14H9Cl5 354.48 4396 6.76 -8 50-29-3 1 clofenotane " -INDIGO-08151712122D 19 20 0 0 0 0 0 0 0 0999 V2000 0.0000 -2.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0379 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4135 -0.7370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -1.4514 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -2.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -2.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -3.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -3.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -3.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -3.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.9264 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.9264 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 4 10 2 0 0 0 0 4 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 M END " synthetic insecticide used to combat malaria, typhus, and the other insect-borne human diseases f 12 2 0 0 5 0 3 NA 0 0 InChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H ClC1=CC=C(C=C1)C(C1=CC=C(Cl)C=C1)C(Cl)(Cl)Cl 12 YVGGHNCTFXOJCH-UHFFFAOYSA-N 4167 AlCl3 133.33 4436 7446-70-0 aluminium chloride 24 A compound with the chemical formula AlCl3; the anhydrous salt is used as a catalyst in organic chemical synthesis, and hydrated salts are used topically as antiperspirants, and for the management of HYPERHYDROSIS. f NA 24 4582 C25H25F3N4O6 534.492 4819 5.61 -5.38 681492-22-8 101.12 2 delamanid " -INDIGO-08151712082D 38 42 0 0 0 0 0 0 0 0999 V2000 49.4109 50.3198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.4109 51.1448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 50.1232 51.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.1232 52.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.8398 52.7948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.5522 52.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.5522 51.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.8398 51.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.2666 52.7948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 52.9811 52.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.6955 52.7948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.6955 53.6198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.9811 54.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.2666 53.6198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.4099 54.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 55.1327 53.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.1327 52.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.8450 52.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.5615 52.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.5615 53.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.8450 54.0436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.2822 52.4058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 57.9966 52.8173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.7173 52.4182 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 58.4081 53.5317 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 57.5831 53.5317 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 48.6964 49.9063 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 49.4109 49.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.9820 50.3198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.2675 49.9063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 47.2675 49.0813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.6964 49.0813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 45.8366 49.0813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 45.8366 49.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.5531 50.3198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.1221 50.3198 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 45.1221 51.1448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44.4077 49.9063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 27 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 9 1 0 0 0 0 7 6 1 0 0 0 0 8 7 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 15 1 0 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 22 1 0 0 0 0 20 19 1 0 0 0 0 21 20 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 27 28 1 1 0 0 0 27 29 1 0 0 0 0 27 32 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 35 1 0 0 0 0 31 33 2 0 0 0 0 32 31 1 0 0 0 0 33 34 1 0 0 0 0 34 36 1 0 0 0 0 35 34 2 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 M CHG 2 36 1 37 -1 M END " an antitubercular agent f 15 10 0 0 3 0 9 NA 10 0 InChI=1S/C25H25F3N4O6/c1-24(15-31-14-22(32(33)34)29-23(31)38-24)16-35-18-4-2-17(3-5-18)30-12-10-20(11-13-30)36-19-6-8-21(9-7-19)37-25(26,27)28/h2-9,14,20H,10-13,15-16H2,1H3/t24-/m1/s1 C[C@]1(COC2=CC=C(C=C2)N2CCC(CC2)OC2=CC=C(OC(F)(F)F)C=C2)CN2C=C(N=C2O1)[N+]([O-])=O 26 XDAOLTSRNUSPPH-XMMPIXPASA-N 4583 C9H13NO3 183.207 3203 -0.68 -1.1 74812-63-8 86.71 0 nordefrin " -INDIGO-08151712082D 13 13 0 0 0 0 0 0 0 0999 V2000 1.0607 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3462 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3462 -2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0607 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7752 -2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7752 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3682 -2.6813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3682 -1.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4897 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4897 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2041 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9186 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2041 -2.2687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 2 8 1 0 0 0 0 9 6 1 0 0 0 0 9 10 1 0 0 0 0 11 9 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 M END " A norepinephrine derivative used as a vasoconstrictor agent. t 6 3 0 0 0 0 2 NA 4 4 InChI=1S/C9H13NO3/c1-5(10)9(13)6-2-3-7(11)8(12)4-6/h2-5,9,11-13H,10H2,1H3 CC(N)C(O)C1=CC(O)=C(O)C=C1 6 GEFQWZLICWMTKF-UHFFFAOYSA-N 4584 C15H19NO2 245.322 4820 1.89 -3.81 609799-22-6 38.33 0 tasimelteon 1 " -INDIGO-08151712082D 20 22 0 0 0 0 0 0 0 0999 V2000 0.2357 0.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4788 0.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4788 -0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2357 -0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9502 -0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9502 0.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4072 -1.4846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2277 -1.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5633 -0.8172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1932 -0.6777 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0182 -0.6777 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6058 -1.3921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7327 -0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4472 -0.6777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1616 -0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8761 -0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1617 0.5598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5906 -0.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7327 -1.0902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4788 -1.0902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 2 0 0 0 0 4 7 1 0 0 0 0 4 5 1 0 0 0 0 5 9 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 3 1 6 0 0 0 10 11 1 0 0 0 0 12 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 1 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 11 19 1 6 0 0 0 10 20 1 1 0 0 0 M END " an agonist at melatonin MT1 and MT2 receptors, these receptors are thought to be involved in the control of circadian rhythms f 6 8 1 0 0 1 4 NA 3 1 InChI=1S/C15H19NO2/c1-2-15(17)16-9-10-8-13(10)11-4-3-5-14-12(11)6-7-18-14/h3-5,10,13H,2,6-9H2,1H3,(H,16,17)/t10-,13+/m0/s1 CCC(=O)NC[C@@H]1C[C@H]1C1=C2CCOC2=CC=C1 15 1 PTOIAAWZLUQTIO-GXFFZTMASA-N ONP 4096 Xe 126.905 4370 1.28 13994-19-9 xenon (127Xe) gas " -INDIGO-08151712122D 1 0 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 Xe 0 0 0 0 0 0 0 0 0 0 0 0 M ISO 1 1 127 M END " f 0 0 0 0 0 0 0 NA 0 0 InChI=1S/Xe/i1-4 [127Xe] 0 FHNFHKCVQCLJFQ-AHCXROLUSA-N OFM 4580 C37H47NO12 697.778 4817 3.86 -4.68 6998-60-3 201.31 3 rifamycin 1 rifa- " -INDIGO-08151712082D 50 53 0 0 0 0 0 0 0 0999 V2000 15.7634 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0489 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3344 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3344 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0489 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7634 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4778 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1924 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1924 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4778 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7214 -6.3270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0569 -7.0807 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.8774 -6.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4294 -7.6076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9068 -4.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.4778 -3.9303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0490 -3.9031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6213 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3358 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6213 -5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3358 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0503 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6213 -2.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6213 -2.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9068 -1.7358 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.9068 -0.9108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1924 -2.1483 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.4779 -1.7358 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.1924 -2.9733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7634 -2.1483 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.4779 -0.9108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0490 -1.7358 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7634 -2.9733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3345 -2.1483 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.0490 -0.9108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6200 -1.7358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3345 -3.0277 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.6200 -3.4402 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.0490 -3.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6200 -4.2108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9055 -3.0277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1911 -3.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9055 -4.6233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2319 -7.0807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9055 -2.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1911 -1.7358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9055 -1.3233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1001 -7.9046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4778 -7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9735 -4.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 6 7 1 0 0 0 0 4 11 1 0 0 0 0 4 5 1 0 0 0 0 5 13 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 2 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 1 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 6 0 0 0 28 30 1 0 0 0 0 28 31 1 6 0 0 0 30 32 1 0 0 0 0 30 33 1 1 0 0 0 32 34 1 0 0 0 0 32 35 1 6 0 0 0 34 36 1 1 0 0 0 34 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 6 0 0 0 38 40 1 0 0 0 0 38 41 1 6 0 0 0 41 42 1 0 0 0 0 40 43 2 0 0 0 0 12 44 1 1 0 0 0 43 44 1 0 0 0 0 36 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 2 0 0 0 0 12 48 1 6 0 0 0 7 49 1 0 0 0 0 3 50 1 0 0 0 0 M END " f 10 18 9 0 0 3 3 NA 13 6 InChI=1S/C37H47NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,40-44H,1-9H3,(H,38,46)/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,25-,29-,30+,33+,37-/m0/s1 CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C=C(O)C4=C3C2=O 27 1 HJYYPODYNSCCOU-ODRIEIDWSA-N OFP 5775 C17H12F3NO4S 383.34 5469 1.55 -3.68 1672668-24-4 87.39 0 belzutifan " -INDIGO-04012211542D 26 28 0 0 1 0 0 0 0 0999 V2000 1.5395 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7846 -0.2549 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2695 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7846 1.0799 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0396 1.8646 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0945 0.4125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0396 -1.0396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 5 13 4 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 15 20 4 0 0 0 0 19 21 1 0 0 0 0 21 22 3 0 0 0 0 17 23 1 0 0 0 0 9 24 1 6 0 0 0 8 25 1 6 0 0 0 7 26 1 6 0 0 0 M END " Belzutifan is an inhibitor of hypoxia-inducible factor 2 alpha (HIF-2alpha), with potential antineoplastic activity. HIF-2alpha is a transcription factor that plays a role in oxygen sensing by regulating genes that promote adaptation to hypoxia. Under normal oxygen levels, HIF-2alpha is targeted for ubiquitin-proteasomal degradation by VHL protein. Lack of functional VHL protein results in stabilization and accumulation of HIF-2alpha. Upon stabilization, HIF-2alpha translocates into the nucleus and interacts with hypoxia-inducible factor 1 beta (HIF-1beta) to form a transcriptional complex that induces expression of downstream genes, including genes associated with cellular proliferation, angiogenesis, and tumor growth. Belzutifan binds to HIF-2alpha, and in conditions of hypoxia or impairment of VHL protein function, belzutifan blocks the HIF-2alpha-HIF-1beta interaction, leading to reduced transcription and expression of HIF-2alpha target genes. In vivo, belzutifan demonstrated anti-tumor activity in mouse xenograft models of renal cell carcinoma. f 12 4 0 1 3 0 3 NA 5 1 InChI=1S/C17H12F3NO4S/c1-26(23,24)12-3-2-11(13-14(12)17(22)16(20)15(13)19)25-10-5-8(7-21)4-9(18)6-10/h2-6,15-17,22H,1H3/t15-,16-,17+/m1/s1 CS(=O)(=O)C1=C2[C@@H]([C@@H]([C@@H](C2=C(C=C1)OC3=CC(=CC(=C3)C#N)F)F)F)O 19 LOMMPXLFBTZENJ-ZACQAIPSSA-N ONP 4579 C29H34NO2 428.595 4816 1.6 -7.38 869113-09-7 29.46 0 umeclidinium 3 -clidinium " -INDIGO-08151712082D 32 36 0 0 0 0 0 0 0 0999 V2000 51.5615 49.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.5615 48.2124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 51.5615 49.8624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.8491 50.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.8491 51.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.5615 51.5246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 51.7989 50.9003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.2647 50.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.2759 51.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.2759 50.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.5615 52.3496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.8470 52.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.8470 53.5881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 50.1326 53.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.1326 54.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.4181 55.2381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.4181 56.0631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.1326 56.4746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.8470 56.0631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.8470 55.2381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.2759 48.6239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.2759 47.7989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.9925 47.3874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.7069 47.7989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.7069 48.6239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.9925 49.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.8470 48.6239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.1347 49.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.4181 48.6239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.4181 47.7989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.1347 47.3874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.8470 47.7989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 21 1 0 0 0 0 1 27 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 11 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 9 6 1 0 0 0 0 10 9 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 19 18 1 0 0 0 0 20 19 2 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 25 24 1 0 0 0 0 26 25 2 0 0 0 0 27 28 2 0 0 0 0 27 32 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 31 30 1 0 0 0 0 32 31 2 0 0 0 0 M CHG 1 6 1 M END " a long-acting antimuscarinic agent with similar affinity to the subtypes of muscarinic receptors M1 to M5, in the airways, it exhibits pharmacological effects through inhibition of M3 receptor at the smooth muscle leading to bronchodilation f 18 11 0 0 0 0 8 NA 3 1 InChI=1S/C29H34NO2/c31-29(26-12-6-2-7-13-26,27-14-8-3-9-15-27)28-16-19-30(20-17-28,21-18-28)22-23-32-24-25-10-4-1-5-11-25/h1-15,31H,16-24H2/q+1 OC(C1=CC=CC=C1)(C1=CC=CC=C1)C12CC[N+](CCOCC3=CC=CC=C3)(CC1)CC2 27 3 FVTWTVQXNAJTQP-UHFFFAOYSA-N ONP 4744 4971 347396-82-1 ranibizumab 2 -zumab A recombinant humanized monoclonal antibody fragment that binds VEGF-A to prevent its binding to VEGFR-1 and VEGFR-2 receptors. This activity reduces vessel permeability and angiogenesis in the treatment of neovascular age-related MACULAR DEGENERATION. f NA 1 5776 C36H53N7O6 679.863 5470 0.63 -4.82 1024828-77-0 222.97 3 difelikefalin -kef- " -INDIGO-04012211542D 49 51 0 0 1 0 0 0 0 0999 V2000 5.9469 -12.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7477 -13.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9765 -13.8632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3198 -12.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0909 -11.6834 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2901 -11.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0613 -10.6926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7181 -12.0797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9172 -11.8816 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6884 -11.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8875 -10.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6587 -10.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2858 -10.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3452 -12.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5740 -13.2687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5443 -12.2779 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9723 -12.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1714 -12.6742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9426 -11.8816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5147 -11.2871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3155 -11.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1425 -12.0826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9165 -12.8760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5683 -11.4902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3286 -11.3306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6630 -11.0890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4638 -11.2871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6926 -12.0797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0359 -10.6926 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8070 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0062 -9.7018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4342 -10.2963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6333 -10.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4045 -9.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9765 -8.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7774 -8.9092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8367 -10.8908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4087 -10.2963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1799 -9.5037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2096 -10.4945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7816 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5825 -10.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1545 -9.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9554 -9.7018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1842 -10.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6121 -11.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8113 -10.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4384 -11.2871 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 9 8 1 1 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 17 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 20 26 1 0 0 0 0 5 27 1 6 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 36 37 4 0 0 0 0 32 37 4 0 0 0 0 30 38 1 1 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 4 0 0 0 0 44 45 4 0 0 0 0 45 46 4 0 0 0 0 46 47 4 0 0 0 0 47 48 4 0 0 0 0 43 48 4 0 0 0 0 41 49 1 1 0 0 0 M END " Difelikefalin is a kappa opioid receptor (KOR) agonist. The relevance of KOR activation to therapeutic effectiveness is not known. f 12 19 5 0 0 5 18 NA 13 7 InChI=1S/C36H53N7O6/c1-24(2)21-29(32(45)40-28(15-9-10-18-37)34(47)43-19-16-36(39,17-20-43)35(48)49)42-33(46)30(23-26-13-7-4-8-14-26)41-31(44)27(38)22-25-11-5-3-6-12-25/h3-8,11-14,24,27-30H,9-10,15-23,37-39H2,1-2H3,(H,40,45)(H,41,44)(H,42,46)(H,48,49)/t27-,28-,29-,30-/m1/s1 CC(C)C[C@H](C(=O)N[C@H](CCCCN)C(=O)N1CCC(CC1)(C(=O)O)N)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](CC3=CC=CC=C3)N 23 FWMNVWWHGCHHJJ-SKKKGAJSSA-N ONP 5777 C32H39N7O4 585.709 5471 5.48 -4.63 1847461-43-1 113.85 3 mobocertinib -tinib " -INDIGO-04012211542D 43 46 0 0 0 0 0 0 0 0999 V2000 -2.3441 -2.8361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5371 -2.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9851 -3.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2822 -1.8800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4752 -1.7084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2203 -0.9238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0768 -2.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1781 -3.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3739 -3.7192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1809 -3.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4358 -2.7631 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7329 -4.1608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4780 -4.9454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0300 -5.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7751 -6.3432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9681 -6.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4161 -5.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6710 -5.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3909 -6.0731 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9429 -5.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6880 -4.6754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7499 -5.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3020 -5.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -7.2993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2652 -7.9124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0938 -7.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3488 -8.2554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1557 -8.4270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4107 -9.2116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7078 -7.8139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8370 -5.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3890 -6.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 16 21 4 0 0 0 0 13 21 4 0 0 0 0 15 22 1 0 0 0 0 10 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 24 29 4 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 2 0 0 0 0 27 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 25 42 1 0 0 0 0 42 43 1 0 0 0 0 M END " Mobocertinib is a kinase inhibitor of the epidermal growth factor receptor (EGFR) that irreversibly binds to and inhibits EGFR exon 20 insertion mutations at lower concentrations than wild type (WT) EGFR. Two pharmacologically-active metabolites (AP32960 and AP32914) with similar inhibitory profiles to mobocertinib have been identified in the plasma after oral administration of mobocertinib. In vitro, mobocertinib also inhibited the activity of other EGFR family members (HER2 and HER4) and one additional kinase (BLK) at clinically relevant concentrations (IC50 values <2 nM). f 18 10 4 0 0 2 13 NA 11 2 InChI=1S/C32H39N7O4/c1-9-29(40)34-24-16-25(28(42-8)17-27(24)38(6)15-14-37(4)5)35-32-33-18-22(31(41)43-20(2)3)30(36-32)23-19-39(7)26-13-11-10-12-21(23)26/h9-13,16-20H,1,14-15H2,2-8H3,(H,34,40)(H,33,35,36) CC(C)OC(=O)C1=CN=C(N=C1C2=CN(C3=CC=CC=C32)C)NC4=C(C=C(C(=C4)NC(=O)C=C)N(C)CCN(C)C)OC 25 AZSRSNUQCUDCGG-UHFFFAOYSA-N ONP 5462 C29H26F3N5O3 549.554 5361 3.12 -4.62 1374248-77-7 104.29 1 ubrogepant 2 -gepant " -INDIGO-03252019372D 40 45 0 0 0 0 0 0 0 0999 V2000 -4.0179 5.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7323 4.8768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7323 4.0518 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0179 3.6393 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3034 4.0518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3034 4.8768 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0179 2.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7323 2.4018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7323 1.5767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0179 1.1642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3034 1.5767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3034 2.4018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4468 3.6393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5889 5.2893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0179 6.1143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4468 5.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1613 4.8768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8757 5.2893 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.1613 4.0518 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.8757 4.4643 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8744 4.8768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1600 5.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8745 4.0518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4455 6.5268 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1600 6.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4455 4.8768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2690 5.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2690 6.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0535 5.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5385 5.7018 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0536 6.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2059 6.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7934 4.9172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6184 4.9172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8733 5.7018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3809 4.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7934 3.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6184 3.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0309 4.2027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2059 7.0117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 4 7 1 1 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 3 13 1 1 0 0 0 6 14 1 1 0 0 0 1 15 2 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 14 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 24 25 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 24 28 2 0 0 0 0 25 22 2 0 0 0 0 22 26 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 27 29 1 0 0 0 0 28 31 1 0 0 0 0 34 35 1 0 0 0 0 32 35 1 0 0 0 0 30 32 1 1 0 0 0 30 33 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 33 36 2 0 0 0 0 34 39 2 0 0 0 0 34 33 1 0 0 0 0 32 40 2 0 0 0 0 M END " Ubrogepant is a calcitonin gene-related peptide receptor antagonist. f 16 10 3 0 3 3 5 NA 8 2 InChI=1S/C29H26F3N5O3/c1-16-20(17-6-3-2-4-7-17)11-22(26(39)37(16)15-29(30,31)32)35-25(38)19-10-18-12-28(13-23(18)34-14-19)21-8-5-9-33-24(21)36-27(28)40/h2-10,14,16,20,22H,11-13,15H2,1H3,(H,35,38)(H,33,36,40)/t16-,20-,22+,28+/m1/s1 C[C@@H]1[C@@H](C[C@H](NC(=O)C2=CN=C3C[C@]4(CC3=C2)C(=O)NC2=NC=CC=C42)C(=O)N1CC(F)(F)F)C1=CC=CC=C1 35 1 DDOOFTLHJSMHLN-ZQHRPCGSSA-N ONP 4575 C14H9Cl2N3S2 354.27 4813 3.49 -3.73 187164-19-8 41.61 0 luliconazole 2 -conazole " -INDIGO-08151712082D 21 23 0 0 0 0 0 0 0 0999 V2000 2.0492 -3.2120 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0492 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3368 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7657 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3368 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6223 -2.3870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7657 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0492 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0328 -1.8813 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4801 -0.7370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4770 -3.1587 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.1761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4115 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7984 -1.8813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2427 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4801 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 7 2 0 0 0 0 5 8 2 0 0 0 0 6 3 1 6 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 3 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 M END " an antifungal that belongs to the azole class, luliconazole appears to inhibit ergosterol synthesis by inhibiting the enzyme lanosterol demethylase, inhibition of this enzyme’s activity by azoles results in decreased amounts of ergosterol, a constituent of fungal cell membranes, and a corresponding accumulation of lanosterol f 9 2 2 1 2 0 2 NA 3 0 InChI=1S/C14H9Cl2N3S2/c15-9-1-2-10(11(16)5-9)13-7-20-14(21-13)12(6-17)19-4-3-18-8-19/h1-5,8,13H,7H2/b14-12+/t13-/m0/s1 ClC1=CC(Cl)=C(C=C1)[C@@H]1CS\C(S1)=C(\C#N)N1C=CN=C1 17 2 YTAOBBFIOAEMLL-REQDGWNSSA-N ONP 4577 C21H26N2O5 386.448 4814 1.44 -3.74 868049-49-4 100.05 0 olodaterol 2 -terol " -INDIGO-08151712082D 28 30 0 0 0 0 0 0 0 0999 V2000 -6.2464 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9609 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9609 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2464 -0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5320 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5320 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2464 -1.3259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5320 -1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8175 -1.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8175 -0.5009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5320 -2.5634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8175 1.1491 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.6754 1.1491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8175 1.9741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1030 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3885 1.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6741 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9596 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2451 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2451 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5306 -0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1838 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1838 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5307 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0866 0.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2616 0.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8983 -0.5009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6128 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 4 7 1 0 0 0 0 5 10 1 0 0 0 0 8 11 2 0 0 0 0 6 12 1 0 0 0 0 2 13 1 0 0 0 0 12 14 1 1 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 19 20 1 0 0 0 0 19 24 2 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 22 27 1 0 0 0 0 27 28 1 0 0 0 0 M END " a long-acting beta2-adrenergic agonist (LABA), activation of beta2 receptors in the airways results in a stimulation of intracellular adenyl cyclase, an enzyme that mediates the synthesis of cyclic-3',5' adenosine monophosphate (cAMP), elevated levels of cAMP induce bronchodilation by relaxation of airway smooth muscle cells f 12 8 1 0 0 1 7 NA 7 4 InChI=1S/C21H26N2O5/c1-21(2,10-13-4-6-15(27-3)7-5-13)22-11-18(25)16-8-14(24)9-17-20(16)28-12-19(26)23-17/h4-9,18,22,24-25H,10-12H2,1-3H3,(H,23,26)/t18-/m0/s1 COC1=CC=C(CC(C)(C)NC[C@H](O)C2=C3OCC(=O)NC3=CC(O)=C2)C=C1 18 2 COUYJEVMBVSIHV-SFHVURJKSA-N ONP 4567 C18H22N2S 298.45 4806 4.72 -4.92 508233-74-7 15.27 0 vortioxetine 5 -oxetine " -INDIGO-08151712082D 21 23 0 0 0 0 0 0 0 0999 V2000 -1.0607 2.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7752 2.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7752 1.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0607 1.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3462 1.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3462 2.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0607 0.4419 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3682 1.2670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 1.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3682 0.4419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 0.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7972 0.4419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7972 1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7752 0.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4897 0.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2041 0.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2041 -0.7956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4897 -1.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7752 -0.7956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9186 -1.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0607 -1.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 9 8 1 0 0 0 0 8 10 1 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 7 14 1 0 0 0 0 19 14 1 0 0 0 0 15 14 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 M END " A piperazine derivative that acts as a serotonin reuptake inhibitor, as a 5-HT3 receptor antagonist, and 5-HT1A receptor agonist. It is used for the treatment of anxiety and depression. f 12 6 0 0 0 0 3 NA 2 1 InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3 CC1=CC=C(SC2=C(C=CC=C2)N2CCNCC2)C(C)=C1 16 2 YQNWZWMKLDQSAC-UHFFFAOYSA-N ONP 4569 C12H16N2 188.274 4808 2.9 -2.07 62732-44-9 38.91 0 ipidacrine -crine " -INDIGO-08151712082D 14 16 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 10 11 1 0 0 0 0 12 14 1 0 0 0 0 13 14 1 0 0 0 0 M END " do not confuse with neuromedin f 5 7 0 0 0 0 0 NA 2 1 InChI=1S/C12H16N2/c13-12-8-4-1-2-6-10(8)14-11-7-3-5-9(11)12/h1-7H2,(H2,13,14) NC1=C2CCCC2=NC2=C1CCCC2 14 YLUSMKAJIQOXPV-UHFFFAOYSA-N 5470 5368 botulinum toxin type A 16 Botulinum toxin type A (Clostridium botulinum neurotoxin) blocks peripheral acetylcholine release at presynaptic cholinergic nerve terminals by cleaving SNAP-25, a protein integral to the successful docking and release of acetylcholine from vesicles situated within the nerve endings, thereby leading to denervation of the muscle and a flaccid paralysis. f NA 7 5474 C21H24F3N3O4 439.435 5370 -0.05 -3.9 848416-07-9 82.11 0 lascufloxacin -floxacin " -INDIGO-03252019372D 31 34 0 0 0 0 0 0 0 0999 V2000 4.7712 -10.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0568 -10.5673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0568 -11.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7712 -11.8048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4857 -11.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4857 -10.5673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2002 -11.8048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9147 -11.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9147 -10.5673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2002 -10.1548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6291 -11.8048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3436 -11.3923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6291 -12.6298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2002 -12.6298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2002 -9.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9147 -8.9173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9147 -8.0923 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7712 -9.3297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4857 -8.9172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3423 -11.8048 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3423 -10.1548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6749 -10.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0074 -10.1548 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2624 -9.3479 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0874 -9.3702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2930 -10.5673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5785 -10.1548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1360 -10.5673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9610 -10.5673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5485 -11.2817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8130 -8.6783 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 7 1 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 7 14 2 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 1 18 1 0 0 0 0 18 19 1 0 0 0 0 3 20 1 0 0 0 0 2 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 21 1 0 0 0 0 22 21 1 0 0 0 0 23 26 1 6 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 28 29 1 0 0 0 0 30 28 1 0 0 0 0 24 31 1 6 0 0 0 M END " Lascufloxacin has strong antibacterial activity against the primary causative bacteria of community-acquired respiratory infections and also exhibits good activity against streptococci and anaerobic bacteria in the oral cavity, which have attracted attention recently as the causative bacterial of community-acquired pneumonia. Meanwhile, its penetration to the tissue of the lungs, ear, nose and throatis is good, and even at small doses, it maintains an effective drug concentration in infected tissue and demonstrates a high level of therapeutic effectiveness. f 6 11 4 0 3 2 8 NA 7 2 InChI=1S/C21H24F3N3O4/c1-31-20-17-13(19(28)14(21(29)30)9-26(17)5-4-22)6-15(23)18(20)27-8-11(16(24)10-27)7-25-12-2-3-12/h6,9,11-12,16,25H,2-5,7-8,10H2,1H3,(H,29,30)/t11-,16+/m0/s1 COC1=C(N2C[C@@H](F)[C@@H](CNC3CC3)C2)C(F)=CC2=C1N(CCF)C=C(C(O)=O)C2=O 20 ZFIOCUITTUUVPV-MEDUHNTESA-N 5475 C19H16N2O5 352.346 5371 4.73 -4.49 808118-40-3 108.75 0 roxadustat -dustat " -INDIGO-03252019372D 26 28 0 0 0 0 0 0 0 0999 V2000 -4.5982 -0.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3127 -0.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3127 -1.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5982 -1.7402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8837 -1.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8837 -0.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1693 -0.0902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4548 -0.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7403 -0.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4548 -1.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7403 -1.7402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0259 -1.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0259 -0.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3114 -1.7402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4031 -1.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4031 -0.5027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3114 -0.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3114 -2.5652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3114 0.7348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1176 -1.7402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8320 -1.3278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1175 -2.5652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5465 -1.7403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2610 -1.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9754 -1.7403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2610 -0.5028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 9 13 1 0 0 0 0 9 8 2 0 0 0 0 8 10 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 14 2 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 17 19 1 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 M END " Roxadustat is a first-in-class orally administered inhibitor of hypoxia-inducible factor (HIF) prolylhydroxylase that corrects anemia by activating a response that occurs naturally when the body responds to reduced oxygen levels in the blood. The response activated by roxadustat involves the regulation of multiple, complementary processes to promote erythropoiesis and increase the blood’s oxygen-carrying capacity. f 15 2 2 0 0 2 5 NA 7 3 InChI=1S/C19H16N2O5/c1-11-15-9-13(26-12-5-3-2-4-6-12)7-8-14(15)18(24)17(21-11)19(25)20-10-16(22)23/h2-9,24H,10H2,1H3,(H,20,25)(H,22,23) CC1=C2C=C(OC3=CC=CC=C3)C=CC2=C(O)C(=N1)C(=O)NCC(O)=O 20 YOZBGTLTNGAVFU-UHFFFAOYSA-N 4570 C19H20Br2N6O4S 588.28 4809 3.9 -4.94 441798-33-0 128.22 1 macitentan 1 -entan " -INDIGO-08151712082D 32 34 0 0 0 0 0 0 0 0999 V2000 0.5598 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1546 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1546 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5598 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2743 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2743 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9888 -2.4750 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.8691 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5836 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2981 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0125 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7270 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4415 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1559 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1559 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4415 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7270 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0125 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2981 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0125 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5836 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5836 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8691 1.6500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.4415 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1559 1.6500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.8704 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5849 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2994 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0138 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6936 2.2982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5299 2.2688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 16 12 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 17 2 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 20 18 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 23 2 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 13 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 26 31 2 0 0 0 0 26 32 2 0 0 0 0 M END " an endothelin receptor antagonist that prevents the binding of ET-1 to both ETA and ETB receptors, macitentan displays high affinity and sustained occupancy of the ET receptors in human pulmonary arterial smooth muscle cells f 14 5 0 0 2 0 9 NA 10 2 InChI=1S/C19H20Br2N6O4S/c1-2-7-26-32(28,29)27-17-16(13-3-5-14(20)6-4-13)18(25-12-24-17)30-8-9-31-19-22-10-15(21)11-23-19/h3-6,10-12,26H,2,7-9H2,1H3,(H,24,25,27) CCCNS(=O)(=O)NC1=C(C(OCCOC2=NC=C(Br)C=N2)=NC=N1)C1=CC=C(Br)C=C1 22 1 JGCMEBMXRHSZKX-UHFFFAOYSA-N ONP 4566 C20H19F2N3O5 419.385 4805 0.08 -3.66 1051375-16-6 99.18 0 dolutegravir 8 -vir- " -INDIGO-08151712082D 31 34 0 0 0 0 0 0 0 0999 V2000 -2.4996 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -1.9735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9285 -3.2120 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4996 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -0.7370 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -3.2120 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -1.1485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 7 4 1 0 0 0 0 8 4 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 31 1 6 0 0 0 8 14 1 6 0 0 0 8 15 1 0 0 0 0 10 16 2 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 13 18 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 28 2 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 M END " Dolutegravir inhibits HIV integrase by binding to the integrase active site and blocking the strand transfer step of retroviral deoxyribonucleic acid (DNA) integration which is essential for the HIV replication cycle. f 6 7 7 0 2 3 3 NA 8 2 InChI=1S/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)/t10-,15+/m1/s1 C[C@@H]1CCO[C@H]2CN3C=C(C(=O)NCC4=C(F)C=C(F)C=C4)C(=O)C(O)=C3C(=O)N12 25 6 RHWKPHLQXYSBKR-BMIGLBTASA-N ONP 4535 C18H13NNa2O8S2 481.4 4779 10040-45-6 145.75 sodium picosulfate 4 contains two active ingredients, sodium picosulfate and magnesium citrate, which are both laxatives; structure f NA 3 4571 C25H24N6O2 440.507 4810 4.04 -4.34 936563-96-1 99.16 0 ibrutinib 6 -tinib " -INDIGO-08151712082D 33 37 0 0 0 0 0 0 0 0999 V2000 -3.2140 -6.5120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9306 -5.2735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9306 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -4.0370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -4.0370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -4.4485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -3.2120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3562 -6.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3603 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3603 -6.9235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -6.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -6.9235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -6.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -6.9235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9306 -6.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9306 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 8 1 6 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 22 26 2 0 0 0 0 24 27 1 0 0 0 0 25 28 2 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 2 0 0 0 0 31 33 2 0 0 0 0 32 33 1 0 0 0 0 M END " Ibrutinib is a small-molecule inhibitor of BTK. Ibrutinib forms a covalent bond with a cysteine residue in the BTK active site, leading to inhibition of BTK enzymatic activity. BTK is a signaling molecule of the B-cell antigen receptor (BCR) and cytokine receptor pathways. BTK's role in signaling through the B-cell surface receptors results in activation of pathways necessary for B-cell trafficking, chemotaxis, and adhesion. Nonclinical studies show that ibrutinib inhibits malignant B-cell proliferation and survival in vivo as well as cell migration and substrate adhesion in vitro. f 17 5 3 0 0 1 5 NA 8 1 InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 NC1=C2C(=NC=N1)N(N=C2C1=CC=C(OC2=CC=CC=C2)C=C1)[C@@H]1CCCN(C1)C(=O)C=C 29 1 XYFPWWZEPKGCCK-GOSISDBHSA-N ONP 4541 C74H64O34 1497.292 4785 84650-60-2 197.37 sinecatechins 1 f NA 1 4573 C22H29FN3O9P 529.458 4811 0.84 -2.81 1190307-88-0 152.73 2 sofosbuvir 16 -buvir " -INDIGO-08151712082D 36 38 0 0 0 0 0 0 0 0999 V2000 -2.2171 -5.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5026 -5.1363 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2897 -5.9327 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7401 -4.3645 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6715 -5.1363 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0563 -3.8589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4545 -3.9531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1965 -5.8119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4033 -4.3645 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1690 -4.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4545 -3.1281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3112 -3.9531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1690 -5.1895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8835 -3.9531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1690 -2.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -4.3645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8835 -3.1281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 -3.9531 0.0000 P 0 0 2 0 0 0 0 0 0 0 0 0 -4.5979 -2.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4545 -4.3645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 -2.5671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4545 -3.5395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1690 -3.9531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -2.1536 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1690 -3.1281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8855 -4.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3030 -2.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -1.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8855 -2.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5979 -3.9531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4115 -2.1413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3030 -3.3798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5979 -3.1281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4115 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1259 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3030 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 1 0 0 0 2 4 1 0 0 0 0 5 2 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 6 0 0 0 5 8 1 1 0 0 0 9 5 1 0 0 0 0 9 6 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 9 12 1 6 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 14 17 1 0 0 0 0 15 17 1 0 0 0 0 18 16 1 6 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 18 21 1 1 0 0 0 18 22 2 0 0 0 0 20 23 1 0 0 0 0 24 21 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 24 28 1 6 0 0 0 25 29 1 0 0 0 0 26 30 2 0 0 0 0 27 31 1 0 0 0 0 27 32 2 0 0 0 0 29 33 2 0 0 0 0 30 33 1 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 M END " A uridine monophosphate analog inhibitor of HEPATITIS C VIRUS (HCV) polymerase NS5B that is used as an ANTIVIRAL AGENT in the treatment of CHRONIC HEPATITIS C. f 6 11 5 0 1 3 11 NA 12 3 InChI=1S/C22H29FN3O9P/c1-13(2)33-19(29)14(3)25-36(31,35-15-8-6-5-7-9-15)32-12-16-18(28)22(4,23)20(34-16)26-11-10-17(27)24-21(26)30/h5-11,13-14,16,18,20,28H,12H2,1-4H3,(H,25,31)(H,24,27,30)/t14-,16+,18+,20+,22+,36-/m0/s1 CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](N2C=CC(=O)NC2=O)[C@](C)(F)[C@@H]1O)OC1=CC=CC=C1 24 9 TTZHDVOVKQGIBA-IQWMDFIBSA-N OFP 4574 C38H47N5O7S2 749.94 4812 5.45 -5.39 923604-59-5 156.89 3 simeprevir -previr " -INDIGO-08151712082D 56 62 0 0 0 0 0 0 0 0999 V2000 0.6687 -4.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6687 -5.3330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3831 -5.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3831 -4.0955 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3831 -6.5705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0976 -6.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8121 -6.5705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5266 -6.9830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2410 -6.5705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0976 -3.6830 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3831 -3.2705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0976 -2.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8121 -4.0955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5266 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2410 -4.0955 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2410 -4.9205 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0257 -5.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5106 -4.5080 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0257 -3.8406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9555 -6.9830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8121 -2.4455 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3831 -2.4455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8121 -1.6205 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5266 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3996 -0.9061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9871 -1.6205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2250 -4.9205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2250 -4.0955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3516 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9391 -0.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5266 -7.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5266 -5.3330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3831 -4.9205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5266 -2.8580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9395 -4.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6540 -4.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3685 -4.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3685 -3.6830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6540 -3.2705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9395 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6540 -2.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9395 -2.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2250 -2.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2250 -3.2705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0829 -4.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7896 -4.5406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3829 -5.1122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0430 -5.8454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2210 -5.7745 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.1798 -4.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4867 -4.2245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6896 -5.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9395 -1.2080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3685 -2.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2410 -3.2705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6540 -0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 1 1 6 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 11 4 1 0 0 0 0 10 12 1 6 0 0 0 10 13 1 1 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 15 1 0 0 0 0 9 16 1 0 0 0 0 9 20 2 0 0 0 0 12 21 1 0 0 0 0 12 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 26 23 2 0 0 0 0 18 27 1 1 0 0 0 18 28 1 6 0 0 0 24 29 1 0 0 0 0 29 30 1 0 0 0 0 30 24 1 0 0 0 0 8 31 1 0 0 0 0 16 32 1 6 0 0 0 4 33 1 1 0 0 0 14 34 2 0 0 0 0 27 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 35 1 0 0 0 0 39 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 44 40 1 0 0 0 0 37 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 45 1 0 0 0 0 47 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 42 53 1 0 0 0 0 41 54 1 0 0 0 0 15 55 1 1 0 0 0 53 56 1 0 0 0 0 M END " Oral HCV-PROTEASE INHIBITOR effective against hepatitis C virus (HCV) serine protease NS3/4A. It is used in the treatment of chronic hepatitis C (Antivirals) genotype 1 infection in adults with compensated liver disease, including CIRRHOSIS. f 12 21 5 0 0 3 7 NA 12 2 InChI=1S/C38H47N5O7S2/c1-21(2)30-20-51-35(40-30)29-18-32(26-13-14-31(49-5)22(3)33(26)39-29)50-24-16-27-28(17-24)36(45)43(4)15-9-7-6-8-10-23-19-38(23,41-34(27)44)37(46)42-52(47,48)25-11-12-25/h8,10,13-14,18,20-21,23-25,27-28H,6-7,9,11-12,15-17,19H2,1-5H3,(H,41,44)(H,42,46)/b10-8-/t23-,24-,27-,28-,38-/m1/s1 COC1=C(C)C2=C(C=C1)C(O[C@@H]1C[C@@H]3[C@@H](C1)C(=O)N(C)CCCC\C=C/[C@@H]1C[C@]1(NC3=O)C(=O)NS(=O)(=O)C1CC1)=CC(=N2)C1=NC(=CS1)C(C)C 41 JTZZSQYMACOLNN-VDWJNHBNSA-N OFM 5778 C29H23F6N5O3 603.525 5472 3.47 -4.36 1374248-81-3 104.29 1 atogepant -gepant " -INDIGO-04012211542D 43 48 0 0 1 0 0 0 0 0999 V2000 7.9207 4.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4081 3.5240 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7116 2.7568 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1990 2.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3829 2.2311 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0794 2.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2632 3.1189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5919 3.6447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2884 4.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8010 5.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4474 4.5456 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1546 5.5708 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.3136 5.7047 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8703 1.5847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0542 1.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7506 2.4725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5416 1.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7255 1.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2129 0.5332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5164 -0.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8806 -0.7597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1841 -0.3175 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3895 0.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4877 0.1248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8519 -0.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1554 -1.1681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9788 -1.1165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5045 -1.7523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0787 -0.1132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0587 0.7002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5771 1.2260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3503 0.9382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3325 -0.3546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8451 0.2918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5277 2.6361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0403 3.2826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8564 3.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1600 2.3947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6474 1.7483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8313 1.8690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3187 1.2226 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.9509 0.9812 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.7368 4.0497 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 5 14 1 6 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 1 0 0 0 0 22 21 1 6 0 0 0 22 23 1 0 0 0 0 19 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 4 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 22 27 1 0 0 0 0 27 28 2 0 0 0 0 25 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 24 32 4 0 0 0 0 20 33 4 0 0 0 0 33 34 4 0 0 0 0 17 34 4 0 0 0 0 3 35 1 6 0 0 0 35 36 4 0 0 0 0 36 37 4 0 0 0 0 37 38 4 0 0 0 0 38 39 4 0 0 0 0 39 40 4 0 0 0 0 35 40 4 0 0 0 0 40 41 1 0 0 0 0 39 42 1 0 0 0 0 36 43 1 0 0 0 0 M END " Atogepant is a calcitonin gene-related peptide (CGRP) receptor antagonist. f 16 10 3 0 6 3 5 NA 8 2 InChI=1S/C29H23F6N5O3/c1-13-16(22-18(30)4-5-19(31)23(22)32)8-20(26(42)40(13)12-29(33,34)35)38-25(41)15-7-14-9-28(10-21(14)37-11-15)17-3-2-6-36-24(17)39-27(28)43/h2-7,11,13,16,20H,8-10,12H2,1H3,(H,38,41)(H,36,39,43)/t13-,16-,20+,28+/m1/s1 C[C@@H]1[C@@H](C[C@@H](C(=O)N1CC(F)(F)F)NC(=O)C2=CC3=C(C[C@@]4(C3)C5=C(NC4=O)N=CC=C5)N=C2)C6=C(C=CC(=C6F)F)F 35 QIVUCLWGARAQIO-OLIXTKCUSA-N ONP 4536 C4H4Na2O6 194.05 4780 868-18-8 120.72 sodium tartrate f NA 4537 Na2O4Se 188.947 4781 13410-01-0 80.26 sodium selenate A strong dibasic acid with the molecular formula H2SeO4. Included under this heading is the acid form, and inorganic salts of dihydrogen selenium tetraoxide. f NA 4538 Na2O3Se 172.948 4782 10102-18-8 63.19 sodium selenite The disodium salt of selenious acid. It is used therapeutically to supply the trace element selenium and is prepared by the reaction of SELENIUM DIOXIDE with SODIUM HYDROXIDE. f NA 4540 ClNaO2 90.44 4784 7758-19-2 40.13 sodium chlorite 4 f NA 4 4539 4783 1394-02-1 hachimycin -mycin major descriptor (78-85); on-line search ANTIBIOTICS, ANTIFUNGAL (66-85); Index Medicus search TRICHOMYCIN (63-77); HACHIMYCIN (78-85) f NA 4512 C6H8O4 144.126 4757 0.78 -1.05 624-49-7 52.6 0 dimethyl fumarate 3 " -INDIGO-08151712082D 10 9 0 0 0 0 0 0 0 0999 V2000 1.0734 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7883 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -1.5630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -2.8003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 M END " A fumarate derivative that is used as a DERMATOLOGIC AGENT in the treatment of PSORIASIS and SKIN DISEASES. It also may be used as an IMMUNOSUPPRESSIVE AGENT in the treatment of MULTIPLE SCLEROSIS. f 0 2 4 0 0 2 4 NA 4 0 InChI=1S/C6H8O4/c1-9-5(7)3-4-6(8)10-2/h3-4H,1-2H3/b4-3+ COC(=O)\C=C\C(=O)OC 5 1 LDCRTTXIJACKKU-ONEGZZNKSA-N OFP 4513 C24H25FO5S 444.52 4758 4.55 -5 842133-18-0 90.15 0 canagliflozin 14 -gliflozin " -INDIGO-08151712082D 31 34 0 0 0 0 0 0 0 0999 V2000 -3.5253 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5253 -3.6235 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8128 -3.2120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2418 -3.2120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8128 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0984 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9562 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2418 -2.3870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5253 -1.9735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3818 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0984 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9562 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5253 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6694 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3818 -4.8621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2397 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0450 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6694 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7595 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0450 -4.8621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4433 -3.1179 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9990 -4.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0963 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8302 -4.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8108 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8108 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5273 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5273 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2418 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2418 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9562 -1.9735 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 1 0 0 0 4 7 1 1 0 0 0 8 4 1 0 0 0 0 9 5 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 9 8 1 0 0 0 0 8 12 1 6 0 0 0 9 13 1 1 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 M END " A glucoside-derived SODIUM-GLUCOSE TRANSPORTER 2 inhibitor that stimulates urinary excretion of glucose by suppressing renal glucose reabsorption. It is used to manage BLOOD GLUCOSE levels in patients with TYPE 2 DIABETES. f 16 8 0 0 1 0 5 NA 5 4 InChI=1S/C24H25FO5S/c1-13-2-3-15(24-23(29)22(28)21(27)19(12-26)30-24)10-16(13)11-18-8-9-20(31-18)14-4-6-17(25)7-5-14/h2-10,19,21-24,26-29H,11-12H2,1H3/t19-,21-,22+,23-,24+/m1/s1 CC1=C(CC2=CC=C(S2)C2=CC=C(F)C=C2)C=C(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 21 5 XTNGUQKDFGDXSJ-ZXGKGEBGSA-N ONP 4514 C10H28AlNO14 413.309 4759 13755-41-4 aloglutamol -aldrate f NA 4516 C12H15AlO9 330.225 4761 19022-77-6 aluminium acetoacetate f NA 4498 C33H38O6 530.661 4745 7.87 -7.02 611168-24-2 78.9 2 glycerol phenylbutyrate 1 " -INDIGO-08151712082D 39 41 0 0 0 0 0 0 0 0999 V2000 0.3583 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -4.8619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -4.8619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -6.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3644 -2.3747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -6.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0788 -1.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9326 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -7.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7994 -2.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9326 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 -6.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -8.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7994 -3.1874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5159 -1.9509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -7.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 -8.5734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5159 -3.6009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2283 -2.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -8.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2283 -3.1874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 15 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 24 28 2 0 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 26 31 2 0 0 0 0 26 32 1 0 0 0 0 27 33 2 0 0 0 0 28 33 1 0 0 0 0 29 34 1 0 0 0 0 30 35 2 0 0 0 0 31 36 1 0 0 0 0 32 37 2 0 0 0 0 34 38 2 0 0 0 0 35 38 1 0 0 0 0 36 39 2 0 0 0 0 37 39 1 0 0 0 0 M END " for treating urea cycle disorders f 18 12 3 0 0 3 20 NA 6 0 InChI=1S/C33H38O6/c34-31(22-10-19-27-13-4-1-5-14-27)37-25-30(39-33(36)24-12-21-29-17-8-3-9-18-29)26-38-32(35)23-11-20-28-15-6-2-7-16-28/h1-9,13-18,30H,10-12,19-26H2 O=C(CCCC1=CC=CC=C1)OCC(COC(=O)CCCC1=CC=CC=C1)OC(=O)CCCC1=CC=CC=C1 24 1 ZSDBFLMJVAGKOU-UHFFFAOYSA-N OFP 4499 C13H11N3O4 273.248 4746 -0.19 -2.03 19171-19-8 109.57 0 pomalidomide 4 " -INDIGO-08151712082D 20 22 0 0 0 0 0 0 0 0999 V2000 0.5834 -3.7933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 6 3 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 2 0 0 0 0 13 18 1 0 0 0 0 15 19 1 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 M END " an immunomodulator with antineoplastic and angiogenesis inhibitor activity t 6 3 4 0 0 4 1 NA 7 2 InChI=1S/C13H11N3O4/c14-7-3-1-2-6-10(7)13(20)16(12(6)19)8-4-5-9(17)15-11(8)18/h1-3,8H,4-5,14H2,(H,15,17,18) NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O 20 1 UVSMNLNDYGZFPF-UHFFFAOYSA-N OFP 4501 C20H23NO 293.41 4748 3.18 -3.72 10447-39-9 23.47 0 quifenadine " -INDIGO-08151712082D 23 26 0 0 0 0 0 0 0 0999 V2000 -3.0938 0.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8082 0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8082 -0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0938 -1.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3793 -0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3793 0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6648 0.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9503 0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2482 1.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0814 1.1432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5379 0.8618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5378 -0.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2872 -0.5672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6997 0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2871 0.8618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5337 -0.4360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4149 2.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6284 1.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0451 0.9297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0347 1.9401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6180 2.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4273 -0.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1561 0.4287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 7 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 8 16 1 0 0 0 0 19 9 1 0 0 0 0 9 20 2 0 0 0 0 17 18 1 0 0 0 0 17 21 2 0 0 0 0 18 19 2 0 0 0 0 20 21 1 0 0 0 0 13 22 1 0 0 0 0 22 23 1 0 0 0 0 11 23 1 0 0 0 0 M END " t 12 8 0 0 0 0 3 NA 2 1 InChI=1S/C20H23NO/c22-20(17-7-3-1-4-8-17,18-9-5-2-6-10-18)19-15-21-13-11-16(19)12-14-21/h1-10,16,19,22H,11-15H2 OC(C1CN2CCC1CC2)(C1=CC=CC=C1)C1=CC=CC=C1 21 PZMAHNDJABQWGS-UHFFFAOYSA-N 4503 C24H23ClO2 378.9 4749 5.56 -5.86 128607-22-7 29.46 1 ospemifene 1 -mifene " -INDIGO-08151712082D 27 29 0 0 0 0 0 0 0 0999 V2000 -1.3848 2.9464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0993 2.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0993 1.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3848 1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6704 1.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6704 2.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3848 0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6704 0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0993 0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0441 0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6704 -0.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0441 -1.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7586 -0.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7586 0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0993 -0.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8138 0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5282 1.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2427 1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2427 0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5282 0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8138 1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8138 -1.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5282 -0.7661 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3848 3.7714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6704 4.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0441 3.7714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7586 4.1839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 10 8 2 0 0 0 0 8 11 1 0 0 0 0 10 14 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 20 16 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 21 2 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 15 22 1 0 0 0 0 22 23 1 0 0 0 0 1 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 M END " an estrogen agonist/antagonist with tissue selective effects, its biological actions are mediated through binding to estrogen receptors, this binding results in activation of estrogenic pathways in some tissues (agonism) and blockade of estrogenic pathways in others (antagonism) f 18 4 2 0 1 0 8 NA 2 1 InChI=1S/C24H23ClO2/c25-16-15-23(19-7-3-1-4-8-19)24(20-9-5-2-6-10-20)21-11-13-22(14-12-21)27-18-17-26/h1-14,26H,15-18H2/b24-23- OCCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1 19 1 LUMKNAVTFCDUIE-VHXPQNKSSA-N OFP 3957 O2Ti 79.865 4237 -1.32 13463-67-7 34.14 titanium dioxide 5267 " -INDIGO-08151712082D 3 2 0 0 0 0 0 0 0 0999 V2000 0.2062 -0.2652 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 -0.6188 -0.2652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0312 -0.2652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 M END " used medically as protectant against externally caused irritation & sunlight; high concentrations of dust may cause irritation to respiratory tract; RN given refers to titanium oxide (TiO2); structure f 0 0 0 0 0 0 0 NA 2 0 InChI=1S/2O.Ti O=[Ti]=O 2 3718 GWEVSGVZZGPLCZ-UHFFFAOYSA-N 4504 C16H34O 242.447 4750 7.17 -6.13 36653-82-4 20.23 1 cetyl alcohol 4 " -INDIGO-08151712082D 17 16 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5745 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5745 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2915 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2894 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0064 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0043 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7213 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7192 -1.1492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 M END " has been used for eczema, skin irritations; RN given refers to parent cpd; structure f 0 16 0 0 0 0 14 NA 1 1 InChI=1S/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3 CCCCCCCCCCCCCCCCO 0 4 BXWNKGSJHAJOGX-UHFFFAOYSA-N OFM 4506 C18H29NO3 307.434 4752 2.32 -4.01 93221-48-8 50.72 0 levobetaxolol -olol " -INDIGO-08151712082D 22 23 0 0 0 0 0 0 0 0999 V2000 1.1300 -3.0994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8445 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4156 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5589 -3.0994 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4156 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2989 -3.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2734 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5589 -3.9244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2989 -1.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0133 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9878 -3.0994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0133 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7023 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7278 -1.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4168 -3.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7023 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4422 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1567 -1.4494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8732 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5877 -1.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4188 -1.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0032 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 6 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 22 1 0 0 0 0 M END " f 6 12 0 0 0 0 11 NA 4 2 InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3/t17-/m0/s1 CC(C)NC[C@H](O)COC1=CC=C(CCOCC2CC2)C=C1 9 NWIUTZDMDHAVTP-KRWDZBQOSA-N OFM 4508 C14H18CaN3Na3O10 497.356 4753 12111-24-9 pentetate calcium trisodium 1 f NA 1 4509 C14H18N3Na3O10Zn 522.66 4754 11082-38-5 pentetate zinc trisodium 1 f NA 1 4402 C21H15ClF4N4O3 482.82 4654 4.88 -5.67 755037-03-7 92.35 1 regorafenib 1 -rafenib " -INDIGO-08151712082D 33 35 0 0 0 0 0 0 0 0999 V2000 -2.1434 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.1484 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -6.0985 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2714 -6.4015 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6849 -5.6870 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.8620 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 26 29 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 28 32 1 0 0 0 0 29 33 1 0 0 0 0 M END " Regorafenib is a small molecule inhibitor of multiple membrane-bound and intracellular kinases involved in normal cellular functions and in pathologic processes such as oncogenesis, tumor angiogenesis, metastasis and tumor immunity. In in vitro biochemical or cellular assays, regorafenib or its major human active metabolites M-2 and M-5 inhibited the activity of RET, VEGFR1, VEGFR2, VEGFR3, KIT, PDGFR-alpha, PDGFR-beta, FGFR1, FGFR2, TIE2, DDR2, TrkA, Eph2A, RAF-1, BRAF, BRAF V600E, SAPK2, PTK5, Abl and CSF1R at concentrations of regorafenib that have been achieved clinically. In in vivo models, regorafenib demonstrated anti-angiogenic activity in a rat tumor model and inhibition of tumor growth in several mouse xenograft models including some for human colorectal carcinoma, gastrointestinal stromal and hepatocellular carcinoma. Regorafenib also demonstrated anti-metastatic activity in a mouse xenograft model and two mouse orthotopic models of human colorectal carcinoma. f 17 2 2 0 5 2 6 NA 7 3 InChI=1S/C21H15ClF4N4O3/c1-27-19(31)18-10-13(6-7-28-18)33-12-3-5-17(16(23)9-12)30-20(32)29-11-2-4-15(22)14(8-11)21(24,25)26/h2-10H,1H3,(H,27,31)(H2,29,30,32) CNC(=O)C1=CC(OC2=CC(F)=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=CC=N1 23 1 FNHKPVJBJVTLMP-UHFFFAOYSA-N ONP 4403 C19H32N2 288.479 4655 3.32 -4.13 90961-53-8 6.48 0 tedisamil " -INDIGO-08151712082D 23 27 0 0 0 0 0 0 0 0999 V2000 1.7155 -3.8302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0011 -3.4188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4300 -3.4188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0011 -2.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4115 -4.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2632 -3.4188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8456 -2.7063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4115 -2.0042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4135 -4.0083 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1771 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4135 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0011 -3.4188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9417 -1.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9735 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0011 -2.5938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6214 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2683 -1.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7155 -2.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4320 -2.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2632 -2.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8476 -3.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4135 -4.8333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4115 -1.1792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 21 1 0 0 0 0 9 22 1 1 0 0 0 8 23 1 6 0 0 0 M END " f 0 19 0 0 0 0 4 NA 2 0 InChI=1S/C19H32N2/c1-2-8-19(7-1)17-11-20(9-15-3-4-15)12-18(19)14-21(13-17)10-16-5-6-16/h15-18H,1-14H2/t17-,18+ C(C1CC1)N1C[C@@H]2CN(CC3CC3)C[C@H](C1)C21CCCC1 20 CTIRHWCPXYGDGF-HDICACEKSA-N 4404 C19H23NO2S 329.46 4656 3.33 -4.69 4295-63-0 32.7 0 meprotixol " -INDIGO-08151712082D 23 25 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -4.0370 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -1.9745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 2 0 0 0 0 10 14 1 0 0 0 0 10 17 2 0 0 0 0 11 18 1 0 0 0 0 15 19 2 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 21 2 0 0 0 0 20 22 1 0 0 0 0 3 23 1 0 0 0 0 M END " t 12 7 0 0 0 0 5 NA 3 1 InChI=1S/C19H23NO2S/c1-20(2)12-6-11-19(21)15-7-4-5-8-17(15)23-18-10-9-14(22-3)13-16(18)19/h4-5,7-10,13,21H,6,11-12H2,1-3H3 COC1=CC2=C(SC3=CC=CC=C3C2(O)CCCN(C)C)C=C1 16 LAYVFLWAVIGDLK-UHFFFAOYSA-N 4405 C13H17HgNO6 483.872 4657 492-18-2 mersalyl mer- A toxic thiol mercury salt formerly used as a diuretic. It inhibits various biochemical functions, especially in mitochondria, and is used to study those functions. f NA 3958 N2O 44.013 4238 -0.9 10024-97-2 54.46 nitrous oxide 69 " -INDIGO-08151712082D 3 2 0 0 0 0 0 0 0 0999 V2000 2.0036 -0.3536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1786 -0.3536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3536 -0.3536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 M CHG 2 2 1 3 -1 M END " Nitrogen oxide (N2O). A colorless, odorless gas that is used as an anesthetic and analgesic. High concentrations cause a narcotic effect and may replace oxygen, causing death by asphyxia. It is also used as a food aerosol in the preparation of whipping cream. f 0 0 0 0 0 0 0 NA 3 0 InChI=1S/N2O/c1-2-3 [O-][N+]#N 1 69 GQPLMRYTRLFLPF-UHFFFAOYSA-N 4406 C13H20N2O2 236.315 4658 2.34 -3.06 4439-25-2 64.35 0 metabutethamine " -INDIGO-08151712082D 17 17 0 0 0 0 0 0 0 0999 V2000 -1.0710 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -1.9741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3584 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5003 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0730 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2171 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5003 -3.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7877 -1.5625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9318 -1.5625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2171 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5024 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2171 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9318 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2171 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 M END " f 6 6 1 0 0 1 7 NA 4 2 InChI=1S/C13H20N2O2/c1-10(2)9-15-6-7-17-13(16)11-4-3-5-12(14)8-11/h3-5,8,10,15H,6-7,9,14H2,1-2H3 CC(C)CNCCOC(=O)C1=CC(N)=CC=C1 8 BXMFKNRZTLNAFY-UHFFFAOYSA-N 5780 C40H56N3O4S 674.96 5473 6.88 -7.47 716313-53-0 70.08 1 maralixibat hydrochloride -ixibat " -INDIGO-04012211542D 48 53 0 0 1 0 0 0 0 0999 V2000 3.2267 -6.9748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2884 -6.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0317 -5.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0933 -4.9715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4117 -4.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5959 -4.3838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1834 -3.6693 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5786 -4.2305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5017 -3.2046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4848 -2.9014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2731 -2.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4567 -1.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8519 -1.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0636 -1.5359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8800 -2.3402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0355 -0.4884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4308 0.0727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8239 -0.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9548 -3.1229 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0164 -3.9456 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7844 -4.2470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6693 -2.7104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6693 -1.8854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3837 -1.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0982 -1.8854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0982 -2.7104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3837 -3.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8127 -1.4729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8127 -0.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5271 -0.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5271 0.5896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2416 1.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 0.5896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 -0.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2416 -0.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6705 1.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6705 1.8271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 2.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 3.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6705 3.4771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3850 3.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3850 2.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8080 2.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8080 2.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1103 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2945 -5.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9931 -6.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1773 -6.2886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 10 15 4 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 11 19 1 0 0 0 0 19 20 1 0 0 0 0 5 20 1 0 0 0 0 20 21 1 1 0 0 0 19 22 1 1 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 22 27 4 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 30 35 4 0 0 0 0 33 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 37 42 1 0 0 0 0 40 43 1 0 0 0 0 43 44 1 0 0 0 0 37 44 1 0 0 0 0 5 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 M CHG 1 37 1 M END " Maralixibat is a reversible inhibitor of the ileal bile acid transporter (IBAT). It decreases the reabsorption of bile acids (primarily the salt forms) from the terminal ileum. Pruritus is a common symptom in patients with ALGS and the pathophysiology of pruritus in patients with ALGS is not completely understood. Although the complete mechanism by which maralixibat improves pruritus in ALGS patients is unknown, it may involve inhibition of the IBAT, which results in decreased reuptake of bile salts, as observed by a decrease in serum bile acids. f 18 22 0 0 0 0 13 NA 7 1 InChI=1S/C40H56N3O4S/c1-5-7-19-40(20-8-6-2)30-48(45,46)37-18-15-34(41(3)4)27-36(37)38(39(40)44)33-13-16-35(17-14-33)47-29-32-11-9-31(10-12-32)28-43-24-21-42(22-25-43)23-26-43/h9-18,27,38-39,44H,5-8,19-26,28-30H2,1-4H3/q+1/t38-,39-/m1/s1 CCCCC1(CS(=O)(=O)C2=C(C=C(C=C2)N(C)C)[C@H]([C@H]1O)C3=CC=C(C=C3)OCC4=CC=C(C=C4)C[N+]56CCN(CC5)CC6)CCCC 35 STPKWKPURVSAJF-LJEWAXOPSA-N ONP 3959 CCaO3 100.086 4239 471-34-1 calcium carbonate 690 Carbonic acid calcium salt (CaCO3). An odorless, tasteless powder or crystal that occurs in nature. It is used therapeutically as a phosphate buffer in hemodialysis patients and as a calcium supplement. f NA 658 4407 C13H17N3O4S 311.36 4659 -1.2 -2.09 68-89-3 81.16 0 metamizole -buzone " -INDIGO-08151712082D 21 22 0 0 0 0 0 0 0 0999 V2000 1.1116 -3.8342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6387 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9048 -2.3869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1924 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2518 -1.8813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6193 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9069 -3.5702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4299 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2518 -1.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6193 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6213 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9069 -4.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2160 -2.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0502 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3358 -3.5702 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0502 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7493 -4.2846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9243 -4.2846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0502 -3.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 15 18 2 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 M END " A drug that has analgesic, anti-inflammatory, and antipyretic properties. It is the sodium sulfonate of AMINOPYRINE. f 6 4 3 0 0 1 4 NA 7 1 InChI=1S/C13H17N3O4S/c1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3,(H,18,19,20) CN(CS(O)(=O)=O)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1 14 LVWZTYCIRDMTEY-UHFFFAOYSA-N 4408 C18H26NO3 304.409 4660 -3.02 -4.78 31610-87-4 46.53 0 methylatropine -trop- " -INDIGO-08151712082D 25 27 0 0 0 0 0 0 0 0999 V2000 -1.6795 -1.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3939 -1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3939 -2.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6795 -2.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9650 -2.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9650 -1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2505 -2.7696 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4639 -2.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2505 -3.5946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4640 -4.0071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1784 -2.7696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4639 -1.5321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8929 -2.3571 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1304 -1.6426 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3054 -1.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3054 -3.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1304 -3.0716 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5429 -2.3571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0988 -1.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0988 -3.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3398 -2.1436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3398 -2.5706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1304 -0.8176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1304 -3.8966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3095 -1.7738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 1 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 11 13 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 14 18 1 0 0 0 0 15 13 1 0 0 0 0 13 16 1 0 0 0 0 14 19 1 6 0 0 0 17 20 1 6 0 0 0 19 20 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 14 23 1 1 0 0 0 17 24 1 1 0 0 0 13 25 1 6 0 0 0 M CHG 1 18 1 M END " f 6 11 1 0 0 1 5 NA 4 1 InChI=1S/C18H26NO3/c1-19(2)14-8-9-15(19)11-16(10-14)22-18(21)17(12-20)13-6-4-3-5-7-13/h3-7,14-17,20H,8-12H2,1-2H3/q+1/t14-,15+,16-,17-/m0/s1 C[N+]1(C)[C@H]2CC[C@@H]1C[C@H](C2)OC(=O)[C@@H](CO)C1=CC=CC=C1 17 PIPAJLPNWZMYQA-YVSFHVDLSA-N 4409 C4H9N3O2 131.135 4661 -1.51 -1.5 57-00-1 90.41 0 creatine 1 " -INDIGO-08151712082D 9 8 0 0 0 0 0 0 0 0999 V2000 -0.3585 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -0.7374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.5630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -2.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 M END " An amino acid that occurs in vertebrate tissues and in urine. In muscle tissue, creatine generally occurs as phosphocreatine. Creatine is excreted as CREATININE in the urine. f 0 2 2 0 0 2 2 NA 5 3 InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9) CN(CC(O)=O)C(N)=N 3 1 CVSVTCORWBXHQV-UHFFFAOYSA-N 4411 C14H12O2 212.248 4663 2.38 -2.58 119-53-9 37.3 0 benzoin " -INDIGO-08151712082D 16 17 0 0 0 0 0 0 0 0999 V2000 -0.3560 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.1478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -3.2101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7841 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7841 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 14 16 1 0 0 0 0 M END " A white crystalline compound prepared by condensation of benzaldehyde in potassium cyanide and used in organic syntheses. This should not be confused with benzoin gum from STYRAX. f 12 1 1 0 0 1 3 NA 2 1 InChI=1S/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H OC(C(=O)C1=CC=CC=C1)C1=CC=CC=C1 13 ISAOCJYIOMOJEB-UHFFFAOYSA-N 4746 4972 242138-07-4 omalizumab 3 -zumab An anti-IgE, recombinant, humanized monoclonal antibody which specifically binds to the C epsilon3 domain of IMMUNOGLOBULIN E, the site of high-affinity IgE receptor binding. It inhibits the binding of IgE to MAST CELLS and BASOPHILS to reduce the severity of the allergic response and is used in the management of persistent allergic ASTHMA. f NA 1 5789 C18H22N4O2 326.4 5481 2.22 -3.31 944118-01-8 104.03 0 peficitinib -citinib " -INDIGO-04012211542D 24 28 0 0 1 0 0 0 0 0999 V2000 0.1163 -2.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8517 -1.6585 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8517 -0.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3012 -0.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0368 -0.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0368 -1.2419 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5873 -2.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8246 -2.8223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6276 -3.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1932 -2.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1253 -1.5890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8863 -1.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4245 -1.8957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9961 -2.6008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2334 -3.3909 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6678 -3.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8649 -3.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2993 -4.4026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4964 -4.2131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5367 -5.1927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3012 -1.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5657 -1.2419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5657 -0.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3012 0.7042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 4 23 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 22 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 10 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 9 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 6 21 1 0 0 0 0 21 22 1 0 0 0 0 6 5 1 1 0 0 0 22 23 1 0 0 0 0 2 3 1 0 0 0 0 4 24 1 0 0 0 0 M STY 1 1 DAT M SLB 1 1 1 M SAL 1 1 13 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DA ALL 1 1 M SED 1 IMPL_H1 M END " Peficitinib inhibits the signal transduction of cytokines important for the pathological condition of RA as it inhibits the kinase activity of the JAK family (JAK1, JAK2, JAK3, and TYK2) and their signal transduction mediated by IL-2. f 7 10 1 0 0 1 3 NA 6 4 InChI=1S/C18H22N4O2/c19-16(23)13-8-21-17-12(1-2-20-17)15(13)22-14-10-3-9-4-11(14)7-18(24,5-9)6-10/h1-2,8-11,14,24H,3-7H2,(H2,19,23)(H2,20,21,22)/t9?,10-,11+,14?,18? C1[C@@H]2CC3(C[C@@H](C2NC4=C5C=CNC5=NC=C4C(=O)N)CC1C3)O 23 DREIJXJRTLTGJC-JQCLMNFQSA-N 3962 C20H22O3 310.393 4242 4.68 -5.7 70356-09-1 43.37 0 avobenzone 3694 " -INDIGO-08151712082D 23 24 0 0 0 0 0 0 0 0999 V2000 -0.7145 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 22 23 1 0 0 0 0 M END " causes allergic or photoallergic contact dermatitis; structure given in first source f 12 6 2 0 0 2 6 NA 3 0 InChI=1S/C20H22O3/c1-20(2,3)16-9-5-14(6-10-16)18(21)13-19(22)15-7-11-17(23-4)12-8-15/h5-12H,13H2,1-4H3 COC1=CC=C(C=C1)C(=O)CC(=O)C1=CC=C(C=C1)C(C)(C)C 14 3599 XNEFYCZVKIDDMS-UHFFFAOYSA-N OFP 4161 CCaN2 80.103 4432 156-62-7 46.85 calcium carbimide A cyanide compound which has been used as a fertilizer, defoliant and in many manufacturing processes. It often occurs as the calcium salt, sometimes also referred to as cyanamide. The citrated calcium salt is used in the treatment of alcoholism. f NA 3963 FNa 41.988 4243 7681-49-4 sodium fluoride 1391 A source of inorganic fluoride which is used topically to prevent dental caries. f NA 1287 3964 H2MgO2 58.319 4244 -1.75 1309-42-8 40.46 magnesium hydroxide 377 " -INDIGO-08151712082D 3 2 0 0 0 0 0 0 0 0999 V2000 0.4714 -0.5893 0.0000 Mg 0 0 0 0 0 0 0 0 0 0 0 0 1.2964 -0.5893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3536 -0.5893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 M END " An inorganic compound that occurs in nature as the mineral brucite. It acts as an antacid with cathartic effects. f 0 0 0 0 0 0 0 NA 2 2 InChI=1S/Mg.2H2O/h;2*1H2/q+2;;/p-2 O[Mg]O 0 374 VTHJTEIRLNZDEV-UHFFFAOYSA-L 3965 C8H8O3 152.149 4245 2.34 -1.42 119-36-8 46.53 0 methyl salicylate 853 " -INDIGO-08151712082D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.5304 0.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2448 0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2448 -0.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5304 -1.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1841 -0.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1841 0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8986 0.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8986 -1.1196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8986 1.3554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6131 0.1179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3275 0.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 M END " used in over-the-counter liniments, ointments, lotions for relief of musculoskeletal aches and pains; has hemolytic effect on human & sheep erythrocytes; RN given refers to parent cpd; structure in Merck Index, 9th ed, #5990 f 6 1 1 0 0 1 2 NA 3 1 InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3 COC(=O)C1=CC=CC=C1O 8 845 OSWPMRLSEDHDFF-UHFFFAOYSA-N OFP 3966 C111H194N32O26 2392.971 4246 1405-20-5 490.66 Polymyxin B 678 A mixture of polymyxins B1 and B2, obtained from BACILLUS POLYMYXA strains. They are basic polypeptides of about eight amino acids and have cationic detergent action on cell membranes. Polymyxin B is used for treatment of infections with gram-negative bacteria, but may be neurotoxic and nephrotoxic. f NA 648 3948 C25H34F2O5 452.539 4229 4.26 -4.93 209860-87-7 75.99 0 tafluprost 1 -prost " -INDIGO-08151712082D 32 33 0 0 0 0 0 0 0 0999 V2000 -0.0716 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6428 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0716 -2.7985 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4678 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7534 -3.3041 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5814 -3.3041 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1823 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4699 -2.8906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5159 -4.0759 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3757 -3.0769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3153 -4.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8967 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1843 -3.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0011 -4.7433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6112 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8988 -2.8906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3256 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6132 -3.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4852 -2.1761 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3103 -2.1761 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0401 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3256 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3277 -2.8906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7566 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0422 -3.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4711 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7566 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7546 -2.8906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0422 -4.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4711 -3.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7546 -4.5406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4711 -4.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 1 1 1 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 6 0 0 0 9 5 1 0 0 0 0 6 10 1 1 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 11 1 0 0 0 0 9 14 1 1 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 2 0 0 0 0 18 23 1 0 0 0 0 21 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 2 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 M END " a prostaglandin analog is a selective FP prostanoid receptor agonist which is believed to reduce intraocular pressure by increasing uveoscleral outflow f 6 14 5 0 2 1 13 NA 5 2 InChI=1S/C25H34F2O5/c1-18(2)32-24(30)13-9-4-3-8-12-20-21(23(29)16-22(20)28)14-15-25(26,27)17-31-19-10-6-5-7-11-19/h3,5-8,10-11,14-15,18,20-23,28-29H,4,9,12-13,16-17H2,1-2H3/b8-3-,15-14+/t20-,21-,22+,23-/m1/s1 CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\C(F)(F)COC1=CC=CC=C1 14 1 WSNODXPBBALQOF-VEJSHDCNSA-N OFP 3944 C22H18N4OS 386.47 4225 3.19 -5.85 319460-85-0 70.67 0 axitinib 4 -tinib " -INDIGO-08151712082D 28 31 0 0 0 0 0 0 0 0999 V2000 2.1413 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8558 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2847 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2847 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.9734 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2908 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2908 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0032 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 11 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 12 16 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 22 25 1 0 0 0 0 22 26 2 0 0 0 0 23 27 2 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 M END " A benzamide and indazole derivative that acts as a TYROSINE KINASE inhibitor of the VASCULAR ENDOTHELIAL GROWTH FACTOR RECEPTOR. It is used in the treatment of advanced RENAL CELL CARCINOMA. f 18 1 3 0 0 1 5 NA 5 2 InChI=1S/C22H18N4OS/c1-23-22(27)18-7-2-3-8-21(18)28-16-10-11-17-19(25-26-20(17)14-16)12-9-15-6-4-5-13-24-15/h2-14H,1H3,(H,23,27)(H,25,26)/b12-9+ CNC(=O)C1=C(SC2=CC=C3C(NN=C3\C=C\C3=CC=CC=N3)=C2)C=CC=C1 25 2 RITAVMQDGBJQJZ-FMIVXFBMSA-N ONP 3949 C18H23FINO2 427.291 4230 4.42 -4.88 155798-07-5 29.54 0 Ioflupane I-123 1 io- " -INDIGO-08151712082D 23 25 0 0 0 0 0 0 0 0999 V2000 0.8737 -4.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 -3.8937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8737 -5.1316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0532 -2.5433 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3019 -4.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7714 -2.5433 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5688 -1.8988 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3601 -1.6901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2870 -1.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 -1.0947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2829 -2.3121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3995 -1.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3601 -0.7366 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1008 -1.0947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2829 -3.1367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9970 -1.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1136 -1.9192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9970 -3.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7111 -2.3121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8338 -1.5203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7111 -3.1367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5479 -1.9315 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5479 -3.4865 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 5 1 0 0 0 0 4 1 1 6 0 0 0 4 6 1 0 0 0 0 7 4 1 0 0 0 0 6 8 1 6 0 0 0 6 9 1 0 0 0 0 7 10 1 6 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 14 1 0 0 0 0 13 10 1 1 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 13 8 1 0 0 0 0 13 14 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 M ISO 1 23 123 M END " Ioflupane binds reversibly to the human recombinant dopamine transporter (DaT). Following administration of DaTscan to humans, radioactive decay of the iodine 123 emits gamma radiation which can be detected externally using gamma detectors, allowing visualization of the brain striata through SPECT imaging. Autoradiography of post-mortem human brain slices exposed to radiolabeled ioflupane shows concentration of the radiolabel in striatum (caudate nucleus and putamen). The specificity of the binding of ioflupane I 125 to dopamine transporter was demonstrated by competition studies with the DaT inhibitor GBR 12909 (a dopamine reuptake inhibitor), the serotonin reuptake inhibitor citalopram, and the norepinephrine reuptake inhibitor desipramine in post-mortem human brain slices exposed to radiolabeled ioflupane. Citalopram reduced binding in the neocortex and thalamus with only minor effects in the striatum. This indicated that the binding in the cortex and thalamus is mainly to the serotonin reuptake sites. Desipramine showed no effect on the level of striatal binding of ioflupane I 125, but reduced extrastriatal binding by 60 to 85%. The binding of ioflupane I 125 to the striatum was abolished in the presence of high concentrations of GBR 12909, indicating selectivity of ioflupane binding for the pre-synaptic DaT. f 6 11 1 0 2 1 6 NA 3 0 InChI=1S/C18H23FINO2/c1-23-18(22)17-15(12-3-5-13(20)6-4-12)11-14-7-8-16(17)21(14)10-2-9-19/h3-6,14-17H,2,7-11H2,1H3/t14-,15+,16+,17-/m0/s1/i20-4 COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1C1=CC=C([123I])C=C1)N2CCCF 17 1 HXWLAJVUJSVENX-HFIFKADTSA-N OFP 3939 C10H14N2O5 242.231 4220 -1.38 -0.56 3424-98-4 99.1 0 telbivudine -vudine " -INDIGO-08151712082D 17 18 0 0 0 0 0 0 0 0999 V2000 2.6223 0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9079 -0.0589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9079 -0.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6223 -1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3368 -0.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3368 -0.0589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1934 -1.2964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6223 -2.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6223 1.1786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0513 0.3536 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1803 1.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7863 -0.0209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3697 0.5624 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9951 1.2975 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1845 0.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7037 1.0745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3697 2.0325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 1 9 2 0 0 0 0 10 6 1 6 0 0 0 11 10 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 11 14 1 0 0 0 0 13 15 1 6 0 0 0 15 16 1 0 0 0 0 14 17 1 1 0 0 0 M END " A thymidine derivative and antiviral agent that inhibits DNA synthesis by HEPATITIS B VIRUS and is used for the treatment of CHRONIC HEPATITIS B. f 0 6 4 0 0 2 2 NA 7 3 InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m1/s1 CC1=CN([C@@H]2C[C@@H](O)[C@H](CO)O2)C(=O)NC1=O 12 IQFYYKKMVGJFEH-CSMHCCOUSA-N OFM 3940 C7H8O2 124.139 4221 1.57 -0.54 150-76-5 29.46 0 mequinol " -INDIGO-08151712082D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.0295 2.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7439 1.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7439 0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0295 0.4419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6850 0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6850 1.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4584 0.4420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3995 2.0920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3995 2.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 M END " depigmenting agent; RN given refers to parent cpd f 6 1 0 0 0 0 1 NA 2 1 InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3 COC1=CC=C(O)C=C1 6 NWVVVBRKAWDGAB-UHFFFAOYSA-N OFM 3942 C26H27N5O2 441.535 4223 4.33 -3.56 163521-12-8 102.29 0 vilazodone 7 " -INDIGO-08151712082D 33 37 0 0 0 0 0 0 0 0999 V2000 2.0868 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3728 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8009 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6588 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2289 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8009 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0552 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2289 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9430 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5128 -0.7365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7713 -2.3855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9430 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6570 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7713 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4833 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6570 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3710 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4833 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1994 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1994 -3.2100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9134 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6274 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9134 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3414 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6274 -4.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3414 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7695 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0575 -4.8591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7695 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4835 -4.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1976 -4.4458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4835 -5.6836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0855 -2.7980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 18 20 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 17 33 3 0 0 0 0 M END " A benzofuran, indole, and piperazine derivative that functions as a SEROTONIN UPTAKE INHIBITOR and partial SEROTONIN 5-HT1 RECEPTOR AGONIST. It is used as an ANTIDEPRESSIVE AGENT. f 16 8 1 1 0 1 7 NA 7 2 InChI=1S/C26H27N5O2/c27-16-18-4-6-23-22(13-18)19(17-29-23)3-1-2-8-30-9-11-31(12-10-30)21-5-7-24-20(14-21)15-25(33-24)26(28)32/h4-7,13-15,17,29H,1-3,8-12H2,(H2,28,32) NC(=O)C1=CC2=C(O1)C=CC(=C2)N1CCN(CCCCC2=CNC3=C2C=C(C=C3)C#N)CC1 26 2 SGEGOXDYSFKCPT-UHFFFAOYSA-N OFP 3943 C12H11NO 185.226 4224 2.1 -1.81 53179-13-8 20.31 0 pirfenidone 4 " -INDIGO-08151712082D 14 15 0 0 0 0 0 0 0 0999 V2000 0.7120 -3.6212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -2.3855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -3.6212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4301 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4301 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1441 -1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -1.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 2 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 M END " pyridone, indicated for the treatment of idiopathic pulmonary fibrosis f 6 1 5 0 0 1 1 NA 2 0 InChI=1S/C12H11NO/c1-10-7-8-12(14)13(9-10)11-5-3-2-4-6-11/h2-9H,1H3 CC1=CN(C(=O)C=C1)C1=CC=CC=C1 13 2 ISWRGOKTTBVCFA-UHFFFAOYSA-N OFP 2 CH2O 30.026 3244 0.3499999940395355 0.8199999928474426 50-00-0 17.07 0 formaldehyde 2 " -INDIGO-08151712082D 2 1 0 0 0 0 0 0 0 0999 V2000 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 M END " A highly reactive aldehyde gas formed by oxidation or incomplete combustion of hydrocarbons. In solution, it has a wide range of uses: in the manufacture of resins and textiles, as a disinfectant, and as a laboratory fixative or preservative. Formaldehyde solution (formalin) is considered a hazardous compound, and its vapor toxic. (From Reynolds, Martindale The Extra Pharmacopoeia, 30th ed, p717) f 0 0 1 0 0 1 0 NA 1 0 InChI=1S/CH2O/c1-2/h1H2 C=O 1 2 WSFSSNUMVMOOMR-UHFFFAOYSA-N 3945 C25H34O6 430.541 4226 2.89 -3.19 75567-37-2 104.06 0 ingenol mebutate 2 " -INDIGO-08151712082D 37 40 0 0 0 0 0 0 0 0999 V2000 0.2946 -0.4341 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4487 -0.7921 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6322 -1.5963 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1178 -2.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7071 -2.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2215 -1.5963 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0379 -0.7921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0188 -0.1958 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6278 0.5307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1839 0.3834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9858 1.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1631 -1.2046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7332 -0.6083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4477 -0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7332 0.2167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1622 -0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4477 0.6292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8766 -0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8766 0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1622 -1.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8863 0.3319 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4291 -1.3828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0841 -2.2866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4758 -2.9847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2985 -3.0463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4246 -1.3828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6830 -0.2777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5774 -0.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4697 0.9153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3030 0.9153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0184 -1.8099 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6017 -1.2265 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8152 -2.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8048 -2.6068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4185 -1.1099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6121 -2.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0287 -2.8203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 6 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 1 10 1 0 0 0 0 2 8 1 0 0 0 0 9 11 1 0 0 0 0 2 12 1 1 0 0 0 8 13 1 1 0 0 0 13 14 1 0 0 0 0 8 15 1 6 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 16 20 1 0 0 0 0 1 21 1 0 0 0 0 3 22 1 6 0 0 0 3 23 1 1 0 0 0 4 24 1 0 0 0 0 24 25 1 0 0 0 0 6 26 1 1 0 0 0 7 27 2 0 0 0 0 21 28 1 0 0 0 0 21 29 1 6 0 0 0 21 30 1 1 0 0 0 6 31 1 0 0 0 0 31 32 1 0 0 0 0 28 32 1 0 0 0 0 31 33 1 0 0 0 0 33 32 1 0 0 0 0 31 34 1 6 0 0 0 32 35 1 6 0 0 0 33 36 1 0 0 0 0 33 37 1 0 0 0 0 M END " protein kinase C agonist and antineoplastic f 0 17 8 0 0 2 4 NA 6 3 InChI=1S/C25H34O6/c1-7-12(2)22(29)31-21-13(3)10-24-14(4)8-17-18(23(17,5)6)16(20(24)28)9-15(11-26)19(27)25(21,24)30/h7,9-10,14,16-19,21,26-27,30H,8,11H2,1-6H3/b12-7-/t14-,16+,17-,18+,19-,21+,24+,25+/m1/s1 C\C=C(\C)C(=O)O[C@H]1C(C)=C[C@@]23[C@H](C)C[C@@H]4[C@H]([C@H](C=C(CO)[C@@H](O)[C@]12O)C3=O)C4(C)C 22 1 VDJHFHXMUKFKET-WDUFCVPESA-N OFM 5791 C11H14ClN3O6S 351.76 5482 -3.3 -3.11 1333218-50-0 158.82 0 upacicalcet -calcet " -INDIGO-04012211542D 22 22 0 0 1 0 0 0 0 0999 V2000 -3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.0625 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7474 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3974 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 7 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 18 22 1 6 0 0 0 M END " Upacicalcet acts directly on parathyroid cell membrane calcium-sensing receptors and it suppresses excessive parathyroid hormone secretion. f 6 3 2 0 1 2 5 NA 9 5 InChI=1S/C11H14ClN3O6S/c1-5-7(12)2-6(22(19,20)21)3-9(5)15-11(18)14-4-8(13)10(16)17/h2-3,8H,4,13H2,1H3,(H,16,17)(H2,14,15,18)(H,19,20,21)/t8-/m0/s1 CC1=C(C=C(C=C1Cl)S(=O)(=O)O)NC(=O)NC[C@@H](C(=O)O)N 10 LHEYGVSDVBEYQF-QMMMGPOBSA-N 5792 C6H13N5 155.205 5483 -0.92 -1.52 775351-65-0 66.01 0 imeglimin -gli- " -INDIGO-04012211542D 11 11 0 0 1 0 0 0 0 0999 V2000 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 4 11 1 0 0 0 0 M END " Imeglimin is a first-in-class oral agent which improves pancreatic beta-cell function and enhances insulin action in key tissues, including liver and skeletal muscle. f 0 4 2 0 0 2 0 NA 5 2 InChI=1S/C6H13N5/c1-4-8-5(7)10-6(9-4)11(2)3/h4H,1-3H3,(H3,7,8,9,10)/t4-/m1/s1 C[C@@H]1N=C(NC(=N1)N(C)C)N 8 GFICWFZTBXUVIG-SCSAIBSYSA-N 5794 C698H1127N179O204S8 15547.22 5484 136279-32-8 6216.69 teceleukin -leukin " Mrv2114 11112115400D 0 0 0 0 0 999 V3000 M V30 BEGIN CTAB M V30 COUNTS 1090 1109 134 0 0 M V30 BEGIN ATOM M V30 1 H -178.9063 0 0 0 M V30 2 N -177.3663 0 0 0 M V30 3 N -173.1589 0 0 0 M V30 4 N -168.9516 0 0 0 M V30 5 N -164.6673 0 0 0 M V30 6 N -160.4599 0 0 0 M V30 7 N -156.2525 0 0 0 M V30 8 N -152.0451 0 0 0 M V30 9 N -147.8378 0 0 0 M V30 10 N -143.6304 0 0 0 M V30 11 N -139.423 0 0 0 M V30 12 N -135.2157 0 0 0 M V30 13 N -131.0083 0 0 0 M V30 14 N -126.8009 0 0 0 M V30 15 N -122.5935 0 0 0 M V30 16 N -118.3861 0 0 0 M V30 17 N -114.1788 0 0 0 M V30 18 N -109.9714 0 0 0 M V30 19 N -105.764 0 0 0 M V30 20 N -101.5567 0 0 0 M V30 21 N -97.3493 0 0 0 M V30 22 N -123.9419 -2.1 0 0 M V30 23 N -119.7346 -2.1 0 0 M V30 24 N -115.5272 -2.1 0 0 M V30 25 N -111.3198 -2.1 0 0 M V30 26 N -107.1124 -2.1 0 0 M V30 27 N -102.905 -2.1 0 0 M V30 28 N -98.6977 -2.1 0 0 M V30 29 N -94.4903 -2.1 0 0 M V30 30 N -90.2829 -2.1 0 0 M V30 31 N -86.0756 -2.1 0 0 M V30 32 N -81.8682 -2.1 0 0 M V30 33 N -77.6608 -2.1 0 0 M V30 34 N -73.4535 -2.1 0 0 M V30 35 N -69.2461 -2.1 0 0 M V30 36 N -65.0387 -2.1 0 0 M V30 37 N -60.7544 -2.1 0 0 M V30 38 N -56.547 -2.1 0 0 M V30 39 N -52.3397 -2.1 0 0 M V30 40 N -48.1323 -2.1 0 0 M V30 41 N -43.9249 -2.1 0 0 M V30 42 N -70.5175 -4.2 0 0 M V30 43 N -66.3102 -4.2 0 0 M V30 44 N -62.1028 -4.2 0 0 M V30 45 N -57.8954 -4.2 0 0 M V30 46 N -53.6881 -4.2 0 0 M V30 47 N -49.4807 -4.2 0 0 M V30 48 N -45.2733 -4.2 0 0 M V30 49 N -41.0659 -4.2 0 0 M V30 50 N -36.7816 -4.2 0 0 M V30 51 N -32.5742 -4.2 0 0 M V30 52 N -28.3669 -4.2 0 0 M V30 53 N -24.1595 -4.2 0 0 M V30 54 N -19.9521 -4.2 0 0 M V30 55 N -15.7447 -4.2 0 0 M V30 56 N -11.5374 -4.2 0 0 M V30 57 N -7.33 -4.2 0 0 M V30 58 N -3.1227 -4.2 0 0 M V30 59 N 1.0847 -4.2 0 0 M V30 60 N 5.2921 -4.2 0 0 M V30 61 N 9.4995 -4.2 0 0 M V30 62 N -17.0932 -6.3 0 0 M V30 63 N -12.8858 -6.3 0 0 M V30 64 N -8.6784 -6.3 0 0 M V30 65 N -4.471 -6.3 0 0 M V30 66 N -0.2636 -6.3 0 0 M V30 67 N 3.9438 -6.3 0 0 M V30 68 N 8.2281 -6.3 0 0 M V30 69 N 12.4354 -6.3 0 0 M V30 70 N 16.6428 -6.3 0 0 M V30 71 N 20.8502 -6.3 0 0 M V30 72 N 25.0576 -6.3 0 0 M V30 73 N 29.265 -6.3 0 0 M V30 74 N 33.4723 -6.3 0 0 M V30 75 N 37.6797 -6.3 0 0 M V30 76 N 41.8871 -6.3 0 0 M V30 77 N 46.0945 -6.3 0 0 M V30 78 N 50.3019 -6.3 0 0 M V30 79 N 54.5092 -6.3 0 0 M V30 80 N 58.7166 -6.3 0 0 M V30 81 N 62.924 -6.3 0 0 M V30 82 N 36.3313 -8.4 0 0 M V30 83 N 40.5386 -8.4 0 0 M V30 84 N 44.746 -8.4 0 0 M V30 85 N 49.0303 -8.4 0 0 M V30 86 N 53.2377 -8.4 0 0 M V30 87 N 57.445 -8.4 0 0 M V30 88 N 61.6524 -8.4 0 0 M V30 89 N 65.8598 -8.4 0 0 M V30 90 N 70.0671 -8.4 0 0 M V30 91 N 74.2745 -8.4 0 0 M V30 92 N 78.4819 -8.4 0 0 M V30 93 N 82.6892 -8.4 0 0 M V30 94 N 86.8966 -8.4 0 0 M V30 95 N 91.104 -8.4 0 0 M V30 96 N 95.3113 -8.4 0 0 M V30 97 N 99.5187 -8.4 0 0 M V30 98 N 103.7261 -8.4 0 0 M V30 99 N 107.9335 -8.4 0 0 M V30 100 N 112.1409 -8.4 0 0 M V30 101 N 116.3482 -8.4 0 0 M V30 102 N 89.7556 -10.5 0 0 M V30 103 N 93.963 -10.5 0 0 M V30 104 N 98.1704 -10.5 0 0 M V30 105 N 102.3777 -10.5 0 0 M V30 106 N 106.5851 -10.5 0 0 M V30 107 N 110.7925 -10.5 0 0 M V30 108 N 114.9999 -10.5 0 0 M V30 109 N 119.2073 -10.5 0 0 M V30 110 N 123.4146 -10.5 0 0 M V30 111 N 127.622 -10.5 0 0 M V30 112 N 131.8294 -10.5 0 0 M V30 113 N 136.0368 -10.5 0 0 M V30 114 N 140.2441 -10.5 0 0 M V30 115 N 144.4515 -10.5 0 0 M V30 116 N 148.6589 -10.5 0 0 M V30 117 N 152.8662 -10.5 0 0 M V30 118 N 157.0736 -10.5 0 0 M V30 119 N 161.281 -10.5 0 0 M V30 120 N 165.4884 -10.5 0 0 M V30 121 N 169.7375 -10.5 0 0 M V30 122 N 143.1448 -12.6 0 0 M V30 123 N 147.3105 -12.6 0 0 M V30 124 N 151.5179 -12.6 0 0 M V30 125 N 155.7252 -12.6 0 0 M V30 126 N 159.9326 -12.6 0 0 M V30 127 N 164.14 -12.6 0 0 M V30 128 N 168.3474 -12.6 0 0 M V30 129 N 172.5548 -12.6 0 0 M V30 130 N 176.7621 -12.6 0 0 M V30 131 N 180.9695 -12.6 0 0 M V30 132 N 185.1769 -12.6 0 0 M V30 133 N 189.3842 -12.6 0 0 M V30 134 N 193.5916 -12.6 0 0 M V30 135 N 197.799 -12.6 0 0 M V30 136 O 202.0063 -12.6 0 0 M V30 137 C -174.6989 0 0 0 M V30 138 C -174.6989 3.08 0 0 M V30 139 C -176.0326 2.31 0 0 M V30 140 C -176.0326 0.77 0 0 CFG=2 M V30 141 C -173.3653 5.39 0 0 M V30 142 S -174.6989 4.62 0 0 M V30 143 O -173.3653 0.77 0 0 M V30 144 C -170.4916 0 0 0 M V30 145 C -171.8253 2.31 0 0 M V30 146 C -171.8253 0.77 0 0 CFG=2 M V30 147 O -170.4915 -1.54 0 0 M V30 148 C -166.2073 0 0 0 M V30 149 C -167.5794 -0.6991 0 0 CFG=2 M V30 150 C -167.8203 -2.2202 0 0 M V30 151 C -169.3413 -2.4611 0 0 M V30 152 C -170.0405 -1.0889 0 0 M V30 153 O -164.9157 -0.8388 0 0 M V30 154 C -161.9999 0 0 0 M V30 155 O -161.9998 3.08 0 0 M V30 156 C -163.3336 0.77 0 0 CFG=2 M V30 157 C -164.6672 3.08 0 0 M V30 158 C -163.3335 2.31 0 0 CFG=1 M V30 159 O -161.9999 -1.54 0 0 M V30 160 C -157.7925 0 0 0 M V30 161 C -159.1262 2.31 0 0 M V30 162 O -157.7926 3.08 0 0 M V30 163 C -159.1262 0.77 0 0 CFG=2 M V30 164 O -157.7925 -1.54 0 0 M V30 165 C -153.5851 0 0 0 M V30 166 C -154.9189 2.31 0 0 M V30 167 O -153.5852 3.08 0 0 M V30 168 C -154.9188 0.77 0 0 CFG=2 M V30 169 O -153.5851 -1.54 0 0 M V30 170 C -149.3778 0 0 0 M V30 171 C -150.7115 2.31 0 0 M V30 172 O -149.3778 3.08 0 0 M V30 173 C -150.7115 0.77 0 0 CFG=2 M V30 174 O -149.3778 -1.54 0 0 M V30 175 C -145.1704 0 0 0 M V30 176 O -145.1704 3.08 0 0 M V30 177 C -146.5041 0.77 0 0 CFG=2 M V30 178 C -147.8377 3.08 0 0 M V30 179 C -146.5041 2.31 0 0 CFG=1 M V30 180 O -145.1704 -1.54 0 0 M V30 181 C -140.963 0 0 0 M V30 182 C -143.6304 4.62 0 0 M V30 183 C -143.6304 3.0799 0 0 M V30 184 C -142.2967 2.3099 0 0 M V30 185 C -142.2967 0.77 0 0 CFG=2 M V30 186 N -144.9641 6.93 0 0 M V30 187 C -144.9641 5.39 0 0 M V30 188 O -140.963 -1.54 0 0 M V30 189 C -136.7557 0 0 0 M V30 190 C -139.4231 4.62 0 0 M V30 191 C -139.423 3.0799 0 0 M V30 192 C -138.0893 2.3099 0 0 M V30 193 C -138.0894 0.77 0 0 CFG=2 M V30 194 N -140.7568 6.93 0 0 M V30 195 C -140.7567 5.39 0 0 M V30 196 O -136.7557 -1.54 0 0 M V30 197 C -132.5483 0 0 0 M V30 198 O -132.5483 3.08 0 0 M V30 199 C -133.882 0.77 0 0 CFG=2 M V30 200 C -135.2156 3.08 0 0 M V30 201 C -133.882 2.31 0 0 CFG=1 M V30 202 O -132.5483 -1.54 0 0 M V30 203 C -128.3409 0 0 0 M V30 204 C -129.6746 2.31 0 0 M V30 205 C -128.3409 3.08 0 0 M V30 206 C -128.3409 4.62 0 0 M V30 207 N -129.6746 5.39 0 0 M V30 208 O -127.0073 5.39 0 0 M V30 209 C -129.6746 0.77 0 0 CFG=2 M V30 210 O -127.0073 0.77 0 0 M V30 211 C -124.1335 0 0 0 M V30 212 C -126.801 4.6201 0 0 M V30 213 C -125.4672 2.31 0 0 M V30 214 C -125.4672 0.77 0 0 CFG=2 M V30 215 C -128.1346 2.31 0 0 M V30 216 C -126.8009 3.08 0 0 M V30 217 O -124.1336 -1.5399 0 0 M V30 218 C -119.9261 0 0 0 M V30 219 C -121.2598 2.31 0 0 M V30 220 C -119.9261 3.08 0 0 M V30 221 C -119.9261 4.62 0 0 M V30 222 N -121.2598 5.39 0 0 M V30 223 O -118.5925 5.39 0 0 M V30 224 C -121.2598 0.77 0 0 CFG=2 M V30 225 O -118.5925 0.77 0 0 M V30 226 C -115.7188 0 0 0 M V30 227 C -118.3862 4.6201 0 0 M V30 228 C -117.0525 2.31 0 0 M V30 229 C -117.0525 0.77 0 0 CFG=2 M V30 230 C -119.7198 2.31 0 0 M V30 231 C -118.3862 3.08 0 0 M V30 232 O -115.7188 -1.5399 0 0 M V30 233 C -111.5114 0 0 0 M V30 234 C -112.8451 2.31 0 0 M V30 235 C -111.5114 3.08 0 0 M V30 236 C -111.5114 4.62 0 0 M V30 237 O -112.8451 5.39 0 0 M V30 238 O -110.1778 5.39 0 0 M V30 239 C -112.8451 0.77 0 0 CFG=2 M V30 240 O -110.1778 0.77 0 0 M V30 241 C -107.304 0 0 0 M V30 242 C -108.6376 2.31 0 0 M V30 243 C -107.3039 3.0799 0 0 M V30 244 C -107.1429 4.6115 0 0 M V30 245 N -105.6366 4.9316 0 0 M V30 246 C -104.8666 3.5979 0 0 M V30 247 N -105.8971 2.4535 0 0 M V30 248 C -108.6377 0.77 0 0 CFG=2 M V30 249 O -107.3041 -1.54 0 0 M V30 250 C -103.0967 0 0 0 M V30 251 C -105.7641 4.6201 0 0 M V30 252 C -104.4304 2.31 0 0 M V30 253 C -104.4304 0.77 0 0 CFG=2 M V30 254 C -107.0978 2.31 0 0 M V30 255 C -105.7641 3.08 0 0 M V30 256 O -103.0967 -1.5399 0 0 M V30 257 C -98.8893 0 0 0 M V30 258 C -101.5567 4.6201 0 0 M V30 259 C -100.223 2.31 0 0 M V30 260 C -100.223 0.77 0 0 CFG=2 M V30 261 C -102.8904 2.31 0 0 M V30 262 C -101.5567 3.08 0 0 M V30 263 O -98.8893 -1.5399 0 0 M V30 264 C -94.6819 0 0 0 M V30 265 C -97.3494 4.6201 0 0 M V30 266 C -96.0157 2.31 0 0 M V30 267 C -96.0156 0.77 0 0 CFG=2 M V30 268 C -98.683 2.31 0 0 M V30 269 C -97.3494 3.08 0 0 M V30 270 O -94.682 -1.5399 0 0 M V30 271 C -121.2746 -2.1 0 0 M V30 272 C -122.6083 0.21 0 0 M V30 273 C -123.942 0.98 0 0 M V30 274 O -125.2757 0.21 0 0 M V30 275 O -123.942 2.5201 0 0 M V30 276 C -122.6083 -1.33 0 0 CFG=2 M V30 277 O -121.2746 -3.6399 0 0 M V30 278 C -117.0672 -2.1 0 0 M V30 279 C -119.7346 2.5201 0 0 M V30 280 C -118.4009 0.21 0 0 M V30 281 C -118.4009 -1.33 0 0 CFG=2 M V30 282 C -121.0683 0.21 0 0 M V30 283 C -119.7346 0.98 0 0 M V30 284 O -117.0672 -3.6399 0 0 M V30 285 C -112.8598 -2.1 0 0 M V30 286 C -114.1935 0.21 0 0 M V30 287 C -112.8598 0.98 0 0 M V30 288 C -112.8598 2.52 0 0 M V30 289 N -114.1935 3.29 0 0 M V30 290 O -111.5262 3.29 0 0 M V30 291 C -114.1935 -1.33 0 0 CFG=2 M V30 292 O -111.5262 -1.33 0 0 M V30 293 C -108.6524 -2.1 0 0 M V30 294 C -108.6524 0.98 0 0 M V30 295 C -109.9861 0.21 0 0 M V30 296 C -109.9861 -1.33 0 0 CFG=2 M V30 297 C -107.3188 3.29 0 0 M V30 298 S -108.6524 2.52 0 0 M V30 299 O -107.3188 -1.33 0 0 M V30 300 C -104.445 -2.1 0 0 M V30 301 C -105.7787 0.21 0 0 CFG=2 M V30 302 C -104.4451 0.98 0 0 M V30 303 C -105.7787 -1.33 0 0 CFG=2 M V30 304 C -107.1125 2.5201 0 0 M V30 305 C -107.1124 0.98 0 0 M V30 306 O -104.4451 -3.6399 0 0 M V30 307 C -100.2377 -2.1 0 0 M V30 308 C -102.9051 2.5201 0 0 M V30 309 C -101.5714 0.21 0 0 M V30 310 C -101.5714 -1.33 0 0 CFG=2 M V30 311 C -104.2387 0.21 0 0 M V30 312 C -102.9051 0.98 0 0 M V30 313 O -100.2377 -3.6399 0 0 M V30 314 C -96.0303 -2.1 0 0 M V30 315 C -97.364 0.21 0 0 M V30 316 C -98.6977 0.98 0 0 M V30 317 N -100.0314 0.21 0 0 M V30 318 O -98.6977 2.5201 0 0 M V30 319 C -97.364 -1.33 0 0 CFG=2 M V30 320 O -96.0303 -3.6399 0 0 M V30 321 C -91.8229 -2.1 0 0 M V30 322 C -93.1566 -1.33 0 0 M V30 323 O -91.8229 -3.64 0 0 M V30 324 C -87.6156 -2.1 0 0 M V30 325 C -88.9493 0.21 0 0 CFG=2 M V30 326 C -87.6156 0.98 0 0 M V30 327 C -88.9493 -1.33 0 0 CFG=2 M V30 328 C -90.283 2.5201 0 0 M V30 329 C -90.283 0.98 0 0 M V30 330 O -87.6156 -3.6399 0 0 M V30 331 C -83.4082 -2.1 0 0 M V30 332 C -84.7419 0.21 0 0 M V30 333 C -86.0756 0.98 0 0 M V30 334 N -87.4093 0.21 0 0 M V30 335 O -86.0756 2.5201 0 0 M V30 336 C -84.7419 -1.33 0 0 CFG=2 M V30 337 O -83.4082 -3.6399 0 0 M V30 338 C -79.2008 -2.1 0 0 M V30 339 C -80.5345 0.21 0 0 M V30 340 C -81.8682 0.98 0 0 M V30 341 N -83.2019 0.21 0 0 M V30 342 O -81.8683 2.5201 0 0 M V30 343 C -80.5345 -1.33 0 0 CFG=2 M V30 344 O -79.2009 -3.6399 0 0 M V30 345 C -74.9935 -2.1 0 0 M V30 346 C -76.3272 0.21 0 0 M V30 347 C -74.9935 0.98 0 0 M V30 348 C -74.9935 2.5201 0 0 M V30 349 C -73.6598 3.2901 0 0 M V30 350 C -72.3261 2.5201 0 0 M V30 351 O -70.9925 3.2901 0 0 M V30 352 C -72.3261 0.98 0 0 M V30 353 C -73.6598 0.21 0 0 M V30 354 C -76.3271 -1.33 0 0 CFG=2 M V30 355 O -74.9934 -3.64 0 0 M V30 356 C -70.7861 -2.1 0 0 M V30 357 C -73.4535 2.52 0 0 M V30 358 C -73.4534 0.9799 0 0 M V30 359 C -72.1198 0.2099 0 0 M V30 360 C -72.1198 -1.33 0 0 CFG=2 M V30 361 N -74.7872 4.83 0 0 M V30 362 C -74.7872 3.29 0 0 M V30 363 O -70.7861 -3.64 0 0 M V30 364 C -66.5787 -2.1 0 0 M V30 365 C -67.9124 0.21 0 0 M V30 366 C -69.2461 0.98 0 0 M V30 367 N -70.5798 0.21 0 0 M V30 368 O -69.2461 2.5201 0 0 M V30 369 C -67.9124 -1.33 0 0 CFG=2 M V30 370 O -66.5787 -3.6399 0 0 M V30 371 C -62.2944 -2.1 0 0 M V30 372 C -63.6665 -2.7991 0 0 CFG=2 M V30 373 C -63.9075 -4.3202 0 0 M V30 374 C -65.4285 -4.5611 0 0 M V30 375 C -66.1276 -3.1889 0 0 M V30 376 O -61.0028 -2.9388 0 0 M V30 377 C -58.087 -2.1 0 0 M V30 378 C -60.7544 2.52 0 0 M V30 379 C -60.7544 0.9799 0 0 M V30 380 C -59.4207 0.2099 0 0 M V30 381 C -59.4207 -1.33 0 0 CFG=2 M V30 382 N -62.0881 4.83 0 0 M V30 383 C -62.0881 3.29 0 0 M V30 384 O -58.087 -3.64 0 0 M V30 385 C -53.8797 -2.1 0 0 M V30 386 C -56.5471 2.5201 0 0 M V30 387 C -55.2134 0.21 0 0 M V30 388 C -55.2134 -1.33 0 0 CFG=2 M V30 389 C -57.8807 0.21 0 0 M V30 390 C -56.5471 0.98 0 0 M V30 391 O -53.8797 -3.6399 0 0 M V30 392 C -49.6723 -2.1 0 0 M V30 393 O -49.6723 0.98 0 0 M V30 394 C -51.006 -1.33 0 0 CFG=2 M V30 395 C -52.3396 0.98 0 0 M V30 396 C -51.0059 0.21 0 0 CFG=1 M V30 397 O -49.6723 -3.64 0 0 M V30 398 C -45.4649 -2.1 0 0 M V30 399 C -46.7987 0.21 0 0 M V30 400 C -45.4651 0.98 0 0 M V30 401 C -45.4651 2.52 0 0 M V30 402 N -44.1315 3.2901 0 0 M V30 403 C -44.1315 4.8301 0 0 M V30 404 N -45.4652 5.6001 0 0 M V30 405 N -42.7978 5.6002 0 0 M V30 406 C -46.7987 -1.33 0 0 CFG=2 M V30 407 O -44.1313 -1.3299 0 0 M V30 408 C -41.2575 -2.1 0 0 M V30 409 C -41.2575 0.98 0 0 M V30 410 C -42.5912 0.21 0 0 M V30 411 C -42.5912 -1.33 0 0 CFG=2 M V30 412 C -39.9239 3.29 0 0 M V30 413 S -41.2575 2.52 0 0 M V30 414 O -39.9239 -1.33 0 0 M V30 415 C -67.8502 -4.2 0 0 M V30 416 C -70.5176 0.4201 0 0 M V30 417 C -69.1839 -1.89 0 0 M V30 418 C -69.1839 -3.43 0 0 CFG=2 M V30 419 C -71.8513 -1.89 0 0 M V30 420 C -70.5176 -1.12 0 0 M V30 421 O -67.8502 -5.7399 0 0 M V30 422 C -63.6428 -4.2 0 0 M V30 423 O -63.6428 -1.12 0 0 M V30 424 C -64.9765 -3.43 0 0 CFG=2 M V30 425 C -66.3101 -1.12 0 0 M V30 426 C -64.9765 -1.89 0 0 CFG=1 M V30 427 O -63.6428 -5.74 0 0 M V30 428 C -59.4354 -4.2 0 0 M V30 429 C -60.7692 -1.89 0 0 M V30 430 C -59.4355 -1.12 0 0 M V30 431 C -59.4355 0.4201 0 0 M V30 432 C -58.1018 1.1901 0 0 M V30 433 C -56.7681 0.4201 0 0 M V30 434 C -56.7681 -1.12 0 0 M V30 435 C -58.1018 -1.89 0 0 M V30 436 C -60.7691 -3.43 0 0 CFG=2 M V30 437 O -59.4354 -5.74 0 0 M V30 438 C -55.2281 -4.2 0 0 M V30 439 C -57.8955 0.42 0 0 M V30 440 C -57.8954 -1.1201 0 0 M V30 441 C -56.5617 -1.8901 0 0 M V30 442 C -56.5618 -3.43 0 0 CFG=2 M V30 443 N -59.2292 2.73 0 0 M V30 444 C -59.2291 1.19 0 0 M V30 445 O -55.228 -5.74 0 0 M V30 446 C -51.0207 -4.2 0 0 M V30 447 C -52.3544 -1.89 0 0 M V30 448 C -51.0207 -1.12 0 0 M V30 449 C -51.0208 0.4201 0 0 M V30 450 C -49.6871 1.1901 0 0 M V30 451 C -48.3534 0.4201 0 0 M V30 452 C -48.3534 -1.12 0 0 M V30 453 C -49.687 -1.89 0 0 M V30 454 C -52.3544 -3.43 0 0 CFG=2 M V30 455 O -51.0207 -5.74 0 0 M V30 456 C -46.8133 -4.2 0 0 M V30 457 C -48.147 -1.89 0 0 M V30 458 C -46.8134 -1.12 0 0 M V30 459 C -46.8134 0.4201 0 0 M V30 460 C -45.4797 1.1901 0 0 M V30 461 C -44.146 0.4201 0 0 M V30 462 O -42.8124 1.1901 0 0 M V30 463 C -44.146 -1.12 0 0 M V30 464 C -45.4797 -1.89 0 0 M V30 465 C -48.147 -3.43 0 0 CFG=2 M V30 466 O -46.8133 -5.74 0 0 M V30 467 C -42.6059 -4.2 0 0 M V30 468 C -42.6059 -1.12 0 0 M V30 469 C -43.9396 -1.89 0 0 M V30 470 C -43.9396 -3.43 0 0 CFG=2 M V30 471 C -41.2723 1.19 0 0 M V30 472 S -42.6059 0.42 0 0 M V30 473 O -41.2723 -3.43 0 0 M V30 474 C -38.3216 -4.2 0 0 M V30 475 C -39.6938 -4.8991 0 0 CFG=2 M V30 476 C -39.9347 -6.4202 0 0 M V30 477 C -41.4557 -6.6611 0 0 M V30 478 C -42.1548 -5.2889 0 0 M V30 479 O -37.0301 -5.0388 0 0 M V30 480 C -34.1142 -4.2 0 0 M V30 481 C -36.7816 0.42 0 0 M V30 482 C -36.7816 -1.1201 0 0 M V30 483 C -35.4479 -1.8901 0 0 M V30 484 C -35.4479 -3.43 0 0 CFG=2 M V30 485 N -38.1153 2.73 0 0 M V30 486 C -38.1153 1.19 0 0 M V30 487 O -34.1142 -5.74 0 0 M V30 488 C -29.9069 -4.2 0 0 M V30 489 C -32.5743 0.42 0 0 M V30 490 C -32.5742 -1.1201 0 0 M V30 491 C -31.2405 -1.8901 0 0 M V30 492 C -31.2406 -3.43 0 0 CFG=2 M V30 493 N -33.908 2.73 0 0 M V30 494 C -33.908 1.19 0 0 M V30 495 O -29.9069 -5.74 0 0 M V30 496 C -25.6995 -4.2 0 0 M V30 497 C -27.0332 -1.89 0 0 M V30 498 C -27.0332 -3.43 0 0 CFG=2 M V30 499 O -25.6995 -5.74 0 0 M V30 500 C -21.4921 -4.2 0 0 M V30 501 O -21.4921 -1.12 0 0 M V30 502 C -22.8258 -3.43 0 0 CFG=2 M V30 503 C -24.1595 -1.12 0 0 M V30 504 C -22.8258 -1.89 0 0 CFG=1 M V30 505 O -21.4922 -5.74 0 0 M V30 506 C -17.2847 -4.2 0 0 M V30 507 C -18.6184 -1.89 0 0 M V30 508 C -17.2847 -1.12 0 0 M V30 509 C -17.2847 0.42 0 0 M V30 510 O -18.6184 1.19 0 0 M V30 511 O -15.9511 1.19 0 0 M V30 512 C -18.6184 -3.43 0 0 CFG=2 M V30 513 O -15.9511 -3.43 0 0 M V30 514 C -13.0774 -4.2 0 0 M V30 515 C -15.7448 0.4201 0 0 M V30 516 C -14.4111 -1.89 0 0 M V30 517 C -14.4111 -3.43 0 0 CFG=2 M V30 518 C -17.0785 -1.89 0 0 M V30 519 C -15.7448 -1.12 0 0 M V30 520 O -13.0774 -5.7399 0 0 M V30 521 C -8.87 -4.2 0 0 M V30 522 C -11.5374 0.42 0 0 M V30 523 C -11.5374 -1.1201 0 0 M V30 524 C -10.2037 -1.8901 0 0 M V30 525 C -10.2037 -3.43 0 0 CFG=2 M V30 526 N -12.8711 2.73 0 0 M V30 527 C -12.8711 1.19 0 0 M V30 528 O -8.87 -5.74 0 0 M V30 529 C -4.6627 -4.2 0 0 M V30 530 C -5.9963 -1.89 0 0 M V30 531 C -4.6626 -1.1201 0 0 M V30 532 C -4.5016 0.4115 0 0 M V30 533 N -2.9952 0.7316 0 0 M V30 534 C -2.2253 -0.6021 0 0 M V30 535 N -3.2557 -1.7465 0 0 M V30 536 C -5.9963 -3.43 0 0 CFG=2 M V30 537 O -4.6627 -5.74 0 0 M V30 538 C -0.4553 -4.2 0 0 M V30 539 C -3.1227 0.4201 0 0 M V30 540 C -1.789 -1.89 0 0 M V30 541 C -1.789 -3.43 0 0 CFG=2 M V30 542 C -4.4564 -1.89 0 0 M V30 543 C -3.1227 -1.12 0 0 M V30 544 O -0.4553 -5.7399 0 0 M V30 545 C 3.7521 -4.2 0 0 M V30 546 C 2.4184 -1.89 0 0 M V30 547 C 3.7521 -1.12 0 0 M V30 548 C 3.7521 0.42 0 0 M V30 549 N 2.4184 1.19 0 0 M V30 550 O 5.0857 1.19 0 0 M V30 551 C 2.4184 -3.43 0 0 CFG=2 M V30 552 O 5.0857 -3.43 0 0 M V30 553 C 7.9595 -4.2 0 0 M V30 554 S 7.9594 -1.12 0 0 M V30 555 C 6.6257 -1.89 0 0 M V30 556 C 6.6258 -3.43 0 0 CFG=2 M V30 557 O 7.9595 -5.74 0 0 M V30 558 C 12.1668 -4.2 0 0 M V30 559 C 9.4994 0.4201 0 0 M V30 560 C 10.8331 -1.89 0 0 M V30 561 C 10.8331 -3.43 0 0 CFG=2 M V30 562 C 8.1657 -1.89 0 0 M V30 563 C 9.4994 -1.12 0 0 M V30 564 O 12.1668 -5.7399 0 0 M V30 565 C -14.4258 -6.3 0 0 M V30 566 C -15.7595 -3.99 0 0 M V30 567 C -14.4258 -3.22 0 0 M V30 568 C -14.4258 -1.68 0 0 M V30 569 O -15.7595 -0.91 0 0 M V30 570 O -13.0922 -0.91 0 0 M V30 571 C -15.7595 -5.53 0 0 CFG=2 M V30 572 O -13.0922 -5.53 0 0 M V30 573 C -10.2184 -6.3 0 0 M V30 574 C -11.5521 -3.99 0 0 M V30 575 C -10.2184 -3.22 0 0 M V30 576 C -10.2184 -1.68 0 0 M V30 577 O -11.5521 -0.91 0 0 M V30 578 O -8.8848 -0.91 0 0 M V30 579 C -11.5521 -5.53 0 0 CFG=2 M V30 580 O -8.8848 -5.53 0 0 M V30 581 C -6.011 -6.3 0 0 M V30 582 C -7.3447 -3.99 0 0 M V30 583 C -6.011 -3.22 0 0 M V30 584 C -6.011 -1.68 0 0 M V30 585 O -7.3447 -0.91 0 0 M V30 586 O -4.6774 -0.91 0 0 M V30 587 C -7.3447 -5.53 0 0 CFG=2 M V30 588 O -4.6774 -5.53 0 0 M V30 589 C -1.8036 -6.3 0 0 M V30 590 C -4.471 -1.6799 0 0 M V30 591 C -3.1373 -3.99 0 0 M V30 592 C -3.1373 -5.53 0 0 CFG=2 M V30 593 C -5.8047 -3.99 0 0 M V30 594 C -4.471 -3.22 0 0 M V30 595 O -1.8036 -7.8399 0 0 M V30 596 C 2.4038 -6.3 0 0 M V30 597 C -0.2636 -1.68 0 0 M V30 598 C -0.2636 -3.2201 0 0 M V30 599 C 1.0701 -3.9901 0 0 M V30 600 C 1.0701 -5.53 0 0 CFG=2 M V30 601 N -1.5973 0.63 0 0 M V30 602 C -1.5973 -0.91 0 0 M V30 603 O 2.4038 -7.84 0 0 M V30 604 C 6.6881 -6.3 0 0 M V30 605 C 5.3159 -6.9991 0 0 CFG=2 M V30 606 C 5.075 -8.5202 0 0 M V30 607 C 3.554 -8.7611 0 0 M V30 608 C 2.8548 -7.3889 0 0 M V30 609 O 7.9796 -7.1388 0 0 M V30 610 C 10.8954 -6.3 0 0 M V30 611 C 8.228 -1.6799 0 0 M V30 612 C 9.5617 -3.99 0 0 M V30 613 C 9.5617 -5.53 0 0 CFG=2 M V30 614 C 6.8944 -3.99 0 0 M V30 615 C 8.228 -3.22 0 0 M V30 616 O 10.8954 -7.8399 0 0 M V30 617 C 15.1028 -6.3 0 0 M V30 618 C 13.7691 -3.99 0 0 M V30 619 C 15.1028 -3.22 0 0 M V30 620 C 15.1028 -1.68 0 0 M V30 621 O 13.7691 -0.91 0 0 M V30 622 O 16.4364 -0.91 0 0 M V30 623 C 13.7691 -5.53 0 0 CFG=2 M V30 624 O 16.4364 -5.53 0 0 M V30 625 C 19.3102 -6.3 0 0 M V30 626 C 17.9765 -3.99 0 0 M V30 627 C 19.3102 -3.22 0 0 M V30 628 C 19.3102 -1.68 0 0 M V30 629 O 17.9765 -0.91 0 0 M V30 630 O 20.6438 -0.91 0 0 M V30 631 C 17.9765 -5.53 0 0 CFG=2 M V30 632 O 20.6438 -5.53 0 0 M V30 633 C 23.5176 -6.3 0 0 M V30 634 C 23.5177 -3.22 0 0 M V30 635 C 22.1839 -5.53 0 0 CFG=2 M V30 636 C 20.8503 -3.22 0 0 M V30 637 C 22.184 -3.99 0 0 M V30 638 O 23.5176 -7.84 0 0 M V30 639 C 27.725 -6.3 0 0 M V30 640 C 25.0575 -1.6799 0 0 M V30 641 C 26.3913 -3.99 0 0 M V30 642 C 26.3913 -5.53 0 0 CFG=2 M V30 643 C 23.7239 -3.99 0 0 M V30 644 C 25.0576 -3.22 0 0 M V30 645 O 27.7249 -7.8399 0 0 M V30 646 C 31.9323 -6.3 0 0 M V30 647 C 30.5986 -3.99 0 0 M V30 648 C 29.2649 -3.22 0 0 M V30 649 N 27.9313 -3.99 0 0 M V30 650 O 29.2649 -1.6799 0 0 M V30 651 C 30.5987 -5.53 0 0 CFG=2 M V30 652 O 31.9323 -7.8399 0 0 M V30 653 C 36.1397 -6.3 0 0 M V30 654 C 33.4723 -1.6799 0 0 M V30 655 C 34.806 -3.99 0 0 M V30 656 C 34.806 -5.53 0 0 CFG=2 M V30 657 C 32.1386 -3.99 0 0 M V30 658 C 33.4723 -3.22 0 0 M V30 659 O 36.1397 -7.8399 0 0 M V30 660 C 40.3471 -6.3 0 0 M V30 661 C 39.0134 -3.99 0 0 M V30 662 C 39.0134 -5.53 0 0 CFG=2 M V30 663 O 40.3471 -7.84 0 0 M V30 664 C 44.5545 -6.3 0 0 M V30 665 C 43.2208 -3.99 0 0 M V30 666 C 44.5545 -3.22 0 0 M V30 667 C 44.5545 -1.68 0 0 M V30 668 N 43.2208 -0.91 0 0 M V30 669 O 45.8881 -0.91 0 0 M V30 670 C 43.2208 -5.53 0 0 CFG=2 M V30 671 O 45.8881 -5.53 0 0 M V30 672 C 48.7619 -6.3 0 0 M V30 673 C 47.4281 -3.99 0 0 M V30 674 O 48.7618 -3.22 0 0 M V30 675 C 47.4282 -5.53 0 0 CFG=2 M V30 676 O 48.7619 -7.84 0 0 M V30 677 C 52.9692 -6.3 0 0 M V30 678 C 50.3018 -1.68 0 0 M V30 679 C 50.3019 -3.2201 0 0 M V30 680 C 51.6356 -3.9901 0 0 M V30 681 C 51.6355 -5.53 0 0 CFG=2 M V30 682 N 48.9681 0.63 0 0 M V30 683 C 48.9681 -0.91 0 0 M V30 684 O 52.9692 -7.84 0 0 M V30 685 C 57.1766 -6.3 0 0 M V30 686 C 55.8429 -3.99 0 0 M V30 687 C 54.5092 -3.22 0 0 M V30 688 N 53.1755 -3.99 0 0 M V30 689 O 54.5092 -1.6799 0 0 M V30 690 C 55.8429 -5.53 0 0 CFG=2 M V30 691 O 57.1766 -7.8399 0 0 M V30 692 C 61.384 -6.3 0 0 M V30 693 C 60.0502 -3.99 0 0 M V30 694 C 61.3839 -3.22 0 0 M V30 695 C 61.3839 -1.6799 0 0 M V30 696 C 62.7176 -0.9099 0 0 M V30 697 C 64.0513 -1.6799 0 0 M V30 698 C 64.0513 -3.22 0 0 M V30 699 C 62.7176 -3.99 0 0 M V30 700 C 60.0503 -5.53 0 0 CFG=2 M V30 701 O 61.384 -7.84 0 0 M V30 702 C 65.5913 -6.3 0 0 M V30 703 C 64.2577 -3.99 0 0 M V30 704 C 65.5914 -3.2201 0 0 M V30 705 C 65.7524 -1.6885 0 0 M V30 706 N 67.2587 -1.3684 0 0 M V30 707 C 68.0287 -2.7021 0 0 M V30 708 N 66.9982 -3.8465 0 0 M V30 709 C 64.2577 -5.53 0 0 CFG=2 M V30 710 O 65.5912 -7.84 0 0 M V30 711 C 38.9986 -8.4 0 0 M V30 712 C 36.3312 -3.7799 0 0 M V30 713 C 37.6649 -6.09 0 0 M V30 714 C 37.665 -7.63 0 0 CFG=2 M V30 715 C 34.9976 -6.09 0 0 M V30 716 C 36.3312 -5.32 0 0 M V30 717 O 38.9986 -9.9399 0 0 M V30 718 C 43.206 -8.4 0 0 M V30 719 C 41.8723 -6.09 0 0 M V30 720 C 43.2059 -5.32 0 0 M V30 721 C 43.2059 -3.78 0 0 M V30 722 N 44.5395 -3.0099 0 0 M V30 723 C 44.5395 -1.4699 0 0 M V30 724 N 43.2057 -0.6999 0 0 M V30 725 N 45.8731 -0.6998 0 0 M V30 726 C 41.8723 -7.63 0 0 CFG=2 M V30 727 O 44.5396 -7.6299 0 0 M V30 728 C 47.4903 -8.4 0 0 M V30 729 C 46.1182 -9.0991 0 0 CFG=2 M V30 730 C 45.8773 -10.6202 0 0 M V30 731 C 44.3562 -10.8611 0 0 M V30 732 C 43.6571 -9.4889 0 0 M V30 733 O 48.7819 -9.2388 0 0 M V30 734 C 51.6977 -8.4 0 0 M V30 735 C 50.3639 -6.09 0 0 M V30 736 C 51.6975 -5.32 0 0 M V30 737 C 51.6975 -3.78 0 0 M V30 738 N 53.0312 -3.0099 0 0 M V30 739 C 53.0311 -1.4699 0 0 M V30 740 N 51.6974 -0.6999 0 0 M V30 741 N 54.3648 -0.6998 0 0 M V30 742 C 50.3639 -7.63 0 0 CFG=2 M V30 743 O 53.0313 -7.6299 0 0 M V30 744 C 55.905 -8.4 0 0 M V30 745 C 54.5713 -6.09 0 0 M V30 746 C 53.2376 -5.32 0 0 M V30 747 O 51.9039 -6.09 0 0 M V30 748 O 53.2376 -3.7799 0 0 M V30 749 C 54.5713 -7.63 0 0 CFG=2 M V30 750 O 55.905 -9.9399 0 0 M V30 751 C 60.1124 -8.4 0 0 M V30 752 C 57.445 -3.7799 0 0 M V30 753 C 58.7787 -6.09 0 0 M V30 754 C 58.7787 -7.63 0 0 CFG=2 M V30 755 C 56.1113 -6.09 0 0 M V30 756 C 57.445 -5.32 0 0 M V30 757 O 60.1124 -9.9399 0 0 M V30 758 C 64.3198 -8.4 0 0 M V30 759 C 62.9861 -6.09 0 0 CFG=2 M V30 760 C 64.3197 -5.32 0 0 M V30 761 C 62.9861 -7.63 0 0 CFG=2 M V30 762 C 61.6523 -3.7799 0 0 M V30 763 C 61.6524 -5.32 0 0 M V30 764 O 64.3197 -9.9399 0 0 M V30 765 C 68.5271 -8.4 0 0 M V30 766 C 67.1934 -6.09 0 0 M V30 767 O 68.5271 -5.32 0 0 M V30 768 C 67.1934 -7.63 0 0 CFG=2 M V30 769 O 68.5272 -9.94 0 0 M V30 770 C 72.7345 -8.4 0 0 M V30 771 C 71.4008 -6.09 0 0 M V30 772 C 70.0671 -5.32 0 0 M V30 773 N 68.7334 -6.09 0 0 M V30 774 O 70.0671 -3.7799 0 0 M V30 775 C 71.4008 -7.63 0 0 CFG=2 M V30 776 O 72.7345 -9.9399 0 0 M V30 777 C 76.9419 -8.4 0 0 M V30 778 C 75.6082 -6.09 0 0 CFG=2 M V30 779 C 76.9418 -5.32 0 0 M V30 780 C 75.6082 -7.63 0 0 CFG=2 M V30 781 C 74.2744 -3.7799 0 0 M V30 782 C 74.2745 -5.32 0 0 M V30 783 O 76.9418 -9.9399 0 0 M V30 784 C 81.1492 -8.4 0 0 M V30 785 C 79.8155 -6.09 0 0 M V30 786 C 78.4818 -5.32 0 0 M V30 787 N 77.1482 -6.09 0 0 M V30 788 O 78.4818 -3.7799 0 0 M V30 789 C 79.8155 -7.63 0 0 CFG=2 M V30 790 O 81.1492 -9.9399 0 0 M V30 791 C 85.3566 -8.4 0 0 M V30 792 C 85.3567 -5.32 0 0 M V30 793 C 84.0229 -7.63 0 0 CFG=2 M V30 794 C 82.6893 -5.32 0 0 M V30 795 C 84.023 -6.09 0 0 M V30 796 O 85.3566 -9.94 0 0 M V30 797 C 89.564 -8.4 0 0 M V30 798 C 88.2303 -6.09 0 0 CFG=2 M V30 799 C 89.5639 -5.32 0 0 M V30 800 C 88.2303 -7.63 0 0 CFG=2 M V30 801 C 86.8965 -3.7799 0 0 M V30 802 C 86.8966 -5.32 0 0 M V30 803 O 89.5639 -9.9399 0 0 M V30 804 C 93.7713 -8.4 0 0 M V30 805 C 93.7714 -5.32 0 0 M V30 806 C 92.4377 -7.63 0 0 CFG=2 M V30 807 C 91.104 -5.32 0 0 M V30 808 C 92.4377 -6.09 0 0 M V30 809 O 93.7713 -9.94 0 0 M V30 810 C 97.9787 -8.4 0 0 M V30 811 C 95.3113 -3.7799 0 0 M V30 812 C 96.645 -6.09 0 0 M V30 813 C 96.645 -7.63 0 0 CFG=2 M V30 814 C 93.9776 -6.09 0 0 M V30 815 C 95.3113 -5.32 0 0 M V30 816 O 97.9787 -9.9399 0 0 M V30 817 C 102.1861 -8.4 0 0 M V30 818 C 100.8524 -6.09 0 0 M V30 819 C 102.1861 -5.32 0 0 M V30 820 C 102.1861 -3.78 0 0 M V30 821 O 100.8524 -3.01 0 0 M V30 822 O 103.5197 -3.01 0 0 M V30 823 C 100.8524 -7.63 0 0 CFG=2 M V30 824 O 103.5197 -7.63 0 0 M V30 825 C 106.3935 -8.4 0 0 M V30 826 C 103.7261 -3.7799 0 0 M V30 827 C 105.0598 -6.09 0 0 M V30 828 C 105.0598 -7.63 0 0 CFG=2 M V30 829 C 102.3924 -6.09 0 0 M V30 830 C 103.7261 -5.32 0 0 M V30 831 O 106.3935 -9.9399 0 0 M V30 832 C 110.6009 -8.4 0 0 M V30 833 C 107.9335 -3.78 0 0 M V30 834 C 107.9335 -5.3201 0 0 M V30 835 C 109.2672 -6.0901 0 0 M V30 836 C 109.2672 -7.63 0 0 CFG=2 M V30 837 N 106.5998 -1.47 0 0 M V30 838 C 106.5998 -3.01 0 0 M V30 839 O 110.6009 -9.94 0 0 M V30 840 C 114.8082 -8.4 0 0 M V30 841 C 113.4745 -7.63 0 0 M V30 842 O 114.8082 -9.94 0 0 M V30 843 C 119.0156 -8.4 0 0 M V30 844 C 117.6819 -6.09 0 0 M V30 845 O 119.0155 -5.32 0 0 M V30 846 C 117.6819 -7.63 0 0 CFG=2 M V30 847 O 119.0156 -9.94 0 0 M V30 848 C 92.423 -10.5 0 0 M V30 849 C 91.0893 -8.19 0 0 M V30 850 C 92.423 -7.42 0 0 M V30 851 C 92.423 -5.88 0 0 M V30 852 O 91.0893 -5.11 0 0 M V30 853 O 93.7566 -5.11 0 0 M V30 854 C 91.0893 -9.73 0 0 CFG=2 M V30 855 O 93.7566 -9.73 0 0 M V30 856 C 96.6304 -10.5 0 0 M V30 857 O 96.6304 -7.42 0 0 M V30 858 C 95.2967 -9.73 0 0 CFG=2 M V30 859 C 93.963 -7.42 0 0 M V30 860 C 95.2967 -8.19 0 0 CFG=1 M V30 861 O 96.6303 -12.04 0 0 M V30 862 C 100.8377 -10.5 0 0 M V30 863 O 100.8378 -7.42 0 0 M V30 864 C 99.5041 -9.73 0 0 CFG=2 M V30 865 C 98.1704 -7.42 0 0 M V30 866 C 99.5041 -8.19 0 0 CFG=1 M V30 867 O 100.8377 -12.04 0 0 M V30 868 C 105.0451 -10.5 0 0 M V30 869 C 103.7114 -8.19 0 0 M V30 870 C 105.0451 -7.42 0 0 M V30 871 C 105.045 -5.8799 0 0 M V30 872 C 106.3787 -5.1099 0 0 M V30 873 C 107.7124 -5.8799 0 0 M V30 874 C 107.7124 -7.42 0 0 M V30 875 C 106.3787 -8.19 0 0 M V30 876 C 103.7114 -9.73 0 0 CFG=2 M V30 877 O 105.0451 -12.04 0 0 M V30 878 C 109.2525 -10.5 0 0 M V30 879 C 109.2525 -7.42 0 0 M V30 880 C 107.9188 -8.19 0 0 M V30 881 C 107.9188 -9.73 0 0 CFG=2 M V30 882 C 110.5861 -5.11 0 0 M V30 883 S 109.2525 -5.88 0 0 M V30 884 O 110.5861 -9.73 0 0 M V30 885 C 113.4599 -10.5 0 0 M V30 886 S 113.4598 -7.42 0 0 M V30 887 C 112.1261 -8.19 0 0 M V30 888 C 112.1262 -9.73 0 0 CFG=2 M V30 889 O 113.4599 -12.04 0 0 M V30 890 C 117.6673 -10.5 0 0 M V30 891 C 116.3336 -8.19 0 0 M V30 892 C 117.6673 -7.42 0 0 M V30 893 C 117.6673 -5.88 0 0 M V30 894 O 116.3336 -5.11 0 0 M V30 895 O 119.0009 -5.11 0 0 M V30 896 C 116.3336 -9.73 0 0 CFG=2 M V30 897 O 119.0009 -9.73 0 0 M V30 898 C 121.8746 -10.5 0 0 M V30 899 C 120.5409 -8.19 0 0 M V30 900 C 121.8746 -7.42 0 0 M V30 901 C 121.8746 -5.8799 0 0 M V30 902 C 123.2082 -5.1099 0 0 M V30 903 C 124.5419 -5.8799 0 0 M V30 904 O 125.8756 -5.1099 0 0 M V30 905 C 124.542 -7.42 0 0 M V30 906 C 123.2083 -8.19 0 0 M V30 907 C 120.5409 -9.73 0 0 CFG=2 M V30 908 O 121.8747 -12.04 0 0 M V30 909 C 126.082 -10.5 0 0 M V30 910 C 124.7483 -8.19 0 0 M V30 911 C 124.7483 -9.73 0 0 CFG=2 M V30 912 O 126.082 -12.04 0 0 M V30 913 C 130.2894 -10.5 0 0 M V30 914 C 128.9557 -8.19 0 0 M V30 915 C 127.622 -7.42 0 0 M V30 916 O 126.2883 -8.19 0 0 M V30 917 O 127.6219 -5.8799 0 0 M V30 918 C 128.9557 -9.73 0 0 CFG=2 M V30 919 O 130.2893 -12.0399 0 0 M V30 920 C 134.4968 -10.5 0 0 M V30 921 C 133.1631 -8.19 0 0 M V30 922 C 134.4968 -7.42 0 0 M V30 923 C 134.4968 -5.88 0 0 M V30 924 O 133.1631 -5.11 0 0 M V30 925 O 135.8304 -5.11 0 0 M V30 926 C 133.1631 -9.73 0 0 CFG=2 M V30 927 O 135.8304 -9.73 0 0 M V30 928 C 138.7041 -10.5 0 0 M V30 929 O 138.7042 -7.42 0 0 M V30 930 C 137.3705 -9.73 0 0 CFG=2 M V30 931 C 136.0368 -7.42 0 0 M V30 932 C 137.3705 -8.19 0 0 CFG=1 M V30 933 O 138.7041 -12.04 0 0 M V30 934 C 142.9115 -10.5 0 0 M V30 935 C 141.5778 -8.19 0 0 M V30 936 C 141.5778 -9.73 0 0 CFG=2 M V30 937 O 142.9115 -12.04 0 0 M V30 938 C 147.1189 -10.5 0 0 M V30 939 O 147.1189 -7.42 0 0 M V30 940 C 145.7852 -9.73 0 0 CFG=2 M V30 941 C 144.4516 -7.42 0 0 M V30 942 C 145.7852 -8.19 0 0 CFG=1 M V30 943 O 147.1189 -12.04 0 0 M V30 944 C 151.3262 -10.5 0 0 M V30 945 C 149.9925 -8.19 0 0 CFG=2 M V30 946 C 151.3262 -7.42 0 0 M V30 947 C 149.9926 -9.73 0 0 CFG=2 M V30 948 C 148.6588 -5.8799 0 0 M V30 949 C 148.6588 -7.42 0 0 M V30 950 O 151.3262 -12.0399 0 0 M V30 951 C 155.5336 -10.5 0 0 M V30 952 C 155.5337 -7.42 0 0 M V30 953 C 154.1999 -9.73 0 0 CFG=2 M V30 954 C 152.8663 -7.42 0 0 M V30 955 C 154.2 -8.19 0 0 M V30 956 O 155.5336 -12.04 0 0 M V30 957 C 159.741 -10.5 0 0 M V30 958 C 158.4073 -8.19 0 0 M V30 959 C 159.741 -7.42 0 0 M V30 960 C 159.741 -5.88 0 0 M V30 961 O 158.4073 -5.11 0 0 M V30 962 O 161.0746 -5.11 0 0 M V30 963 C 158.4073 -9.73 0 0 CFG=2 M V30 964 O 161.0746 -9.73 0 0 M V30 965 C 163.9484 -10.5 0 0 M V30 966 C 162.6147 -8.19 0 0 M V30 967 C 163.9483 -7.42 0 0 M V30 968 C 163.9483 -5.8799 0 0 M V30 969 C 165.282 -5.1099 0 0 M V30 970 C 166.6157 -5.8799 0 0 M V30 971 C 166.6157 -7.42 0 0 M V30 972 C 165.282 -8.19 0 0 M V30 973 C 162.6147 -9.73 0 0 CFG=2 M V30 974 O 163.9484 -12.04 0 0 M V30 975 C 168.1558 -10.5 0 0 M V30 976 C 165.4883 -5.8799 0 0 M V30 977 C 166.822 -8.19 0 0 M V30 978 C 166.8221 -9.73 0 0 CFG=2 M V30 979 C 164.1547 -8.19 0 0 M V30 980 C 165.4883 -7.42 0 0 M V30 981 O 168.1557 -12.0399 0 0 M V30 982 C 172.4048 -10.5 0 0 M V30 983 C 171.0712 -8.1901 0 0 M V30 984 C 169.7375 -7.4201 0 0 M V30 985 N 168.4038 -8.1901 0 0 M V30 986 O 169.7374 -5.88 0 0 M V30 987 C 171.0711 -9.73 0 0 CFG=2 M V30 988 O 172.4048 -12.04 0 0 M V30 989 C 145.8122 -12.6 0 0 M V30 990 C 144.4785 -10.29 0 0 M V30 991 C 145.8122 -9.52 0 0 M V30 992 C 145.8122 -7.98 0 0 M V30 993 N 147.1459 -7.21 0 0 M V30 994 C 147.1459 -5.6701 0 0 M V30 995 N 145.8122 -4.9 0 0 M V30 996 N 148.4796 -4.9 0 0 M V30 997 C 144.4785 -11.83 0 0 CFG=2 M V30 998 O 147.1458 -11.8301 0 0 M V30 999 C 149.9779 -12.6 0 0 M V30 1000 C 148.6441 -10.29 0 0 M V30 1001 C 149.9778 -9.52 0 0 M V30 1002 C 151.3847 -10.1464 0 0 M V30 1003 N 152.4151 -9.0019 0 0 M V30 1004 C 151.6451 -7.6683 0 0 M V30 1005 C 150.1388 -7.9885 0 0 M V30 1006 C 149.1083 -6.844 0 0 M V30 1007 C 149.5842 -5.3794 0 0 M V30 1008 C 151.0905 -5.0592 0 0 M V30 1009 C 152.121 -6.2036 0 0 M V30 1010 C 148.6441 -11.83 0 0 CFG=2 M V30 1011 O 149.9779 -14.14 0 0 M V30 1012 C 154.1852 -12.6 0 0 M V30 1013 C 152.8515 -10.29 0 0 CFG=2 M V30 1014 C 154.1852 -9.52 0 0 M V30 1015 C 152.8516 -11.83 0 0 CFG=2 M V30 1016 C 151.5178 -7.9799 0 0 M V30 1017 C 151.5178 -9.52 0 0 M V30 1018 O 154.1852 -14.1399 0 0 M V30 1019 C 158.3926 -12.6 0 0 M V30 1020 O 158.3927 -9.52 0 0 M V30 1021 C 157.0589 -11.83 0 0 CFG=2 M V30 1022 C 155.7253 -9.52 0 0 M V30 1023 C 157.059 -10.29 0 0 CFG=1 M V30 1024 O 158.3926 -14.14 0 0 M V30 1025 C 162.6 -12.6 0 0 M V30 1026 C 161.2663 -10.29 0 0 M V30 1027 C 162.5999 -9.52 0 0 M V30 1028 C 162.5999 -7.9799 0 0 M V30 1029 C 163.9336 -7.2099 0 0 M V30 1030 C 165.2673 -7.9799 0 0 M V30 1031 C 165.2673 -9.52 0 0 M V30 1032 C 163.9336 -10.29 0 0 M V30 1033 C 161.2663 -11.83 0 0 CFG=2 M V30 1034 O 162.6 -14.14 0 0 M V30 1035 C 166.8074 -12.6 0 0 M V30 1036 C 165.4736 -10.29 0 0 M V30 1037 S 166.8073 -9.52 0 0 M V30 1038 C 165.4737 -11.83 0 0 CFG=2 M V30 1039 O 166.8074 -14.14 0 0 M V30 1040 C 171.0148 -12.6 0 0 M V30 1041 C 169.6811 -10.29 0 0 M V30 1042 C 171.0148 -9.52 0 0 M V30 1043 C 171.0148 -7.98 0 0 M V30 1044 N 169.6811 -7.21 0 0 M V30 1045 O 172.3484 -7.21 0 0 M V30 1046 C 169.6811 -11.83 0 0 CFG=2 M V30 1047 O 172.3484 -11.83 0 0 M V30 1048 C 175.2221 -12.6 0 0 M V30 1049 C 173.8884 -10.29 0 0 M V30 1050 O 175.2221 -9.52 0 0 M V30 1051 C 173.8884 -11.83 0 0 CFG=2 M V30 1052 O 175.2221 -14.14 0 0 M V30 1053 C 179.4295 -12.6 0 0 M V30 1054 C 178.0958 -10.29 0 0 CFG=2 M V30 1055 C 179.4295 -9.52 0 0 M V30 1056 C 178.0958 -11.83 0 0 CFG=2 M V30 1057 C 176.7621 -7.9799 0 0 M V30 1058 C 176.7621 -9.52 0 0 M V30 1059 O 179.4295 -14.1399 0 0 M V30 1060 C 183.6369 -12.6 0 0 M V30 1061 C 182.3031 -10.29 0 0 CFG=2 M V30 1062 C 183.6368 -9.52 0 0 M V30 1063 C 182.3032 -11.83 0 0 CFG=2 M V30 1064 C 180.9694 -7.9799 0 0 M V30 1065 C 180.9695 -9.52 0 0 M V30 1066 O 183.6368 -14.1399 0 0 M V30 1067 C 187.8442 -12.6 0 0 M V30 1068 C 186.5105 -10.29 0 0 M V30 1069 O 187.8442 -9.52 0 0 M V30 1070 C 186.5105 -11.83 0 0 CFG=2 M V30 1071 O 187.8443 -14.14 0 0 M V30 1072 C 192.0516 -12.6 0 0 M V30 1073 O 192.0516 -9.52 0 0 M V30 1074 C 190.7179 -11.83 0 0 CFG=2 M V30 1075 C 189.3843 -9.52 0 0 M V30 1076 C 190.7179 -10.29 0 0 CFG=1 M V30 1077 O 192.0516 -14.14 0 0 M V30 1078 C 196.259 -12.6 0 0 M V30 1079 C 193.5915 -7.9799 0 0 M V30 1080 C 194.9253 -10.29 0 0 M V30 1081 C 194.9253 -11.83 0 0 CFG=2 M V30 1082 C 192.2579 -10.29 0 0 M V30 1083 C 193.5916 -9.52 0 0 M V30 1084 O 196.2589 -14.1399 0 0 M V30 1085 C 200.4663 -12.6 0 0 M V30 1086 O 200.4664 -9.52 0 0 M V30 1087 C 199.1327 -11.83 0 0 CFG=2 M V30 1088 C 197.799 -9.52 0 0 M V30 1089 C 199.1327 -10.29 0 0 CFG=1 M V30 1090 O 200.4663 -14.14 0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 137 3 M V30 3 1 144 4 M V30 4 1 148 5 M V30 5 1 154 6 M V30 6 1 160 7 M V30 7 1 165 8 M V30 8 1 170 9 M V30 9 1 175 10 M V30 10 1 181 11 M V30 11 1 189 12 M V30 12 1 197 13 M V30 13 1 203 14 M V30 14 1 211 15 M V30 15 1 218 16 M V30 16 1 226 17 M V30 17 1 233 18 M V30 18 1 241 19 M V30 19 1 250 20 M V30 20 1 257 21 M V30 21 1 264 22 M V30 22 1 271 23 M V30 23 1 278 24 M V30 24 1 285 25 M V30 25 1 293 26 M V30 26 1 300 27 M V30 27 1 307 28 M V30 28 1 314 29 M V30 29 1 321 30 M V30 30 1 324 31 M V30 31 1 331 32 M V30 32 1 338 33 M V30 33 1 345 34 M V30 34 1 356 35 M V30 35 1 364 36 M V30 36 1 371 37 M V30 37 1 377 38 M V30 38 1 385 39 M V30 39 1 392 40 M V30 40 1 398 41 M V30 41 1 408 42 M V30 42 1 415 43 M V30 43 1 422 44 M V30 44 1 428 45 M V30 45 1 438 46 M V30 46 1 446 47 M V30 47 1 456 48 M V30 48 1 467 49 M V30 49 1 474 50 M V30 50 1 480 51 M V30 51 1 488 52 M V30 52 1 496 53 M V30 53 1 500 54 M V30 54 1 506 55 M V30 55 1 514 56 M V30 56 1 521 57 M V30 57 1 529 58 M V30 58 1 538 59 M V30 59 1 545 60 M V30 60 1 553 61 M V30 61 1 558 62 M V30 62 1 565 63 M V30 63 1 573 64 M V30 64 1 581 65 M V30 65 1 589 66 M V30 66 1 596 67 M V30 67 1 604 68 M V30 68 1 610 69 M V30 69 1 617 70 M V30 70 1 625 71 M V30 71 1 633 72 M V30 72 1 639 73 M V30 73 1 646 74 M V30 74 1 653 75 M V30 75 1 660 76 M V30 76 1 664 77 M V30 77 1 672 78 M V30 78 1 677 79 M V30 79 1 685 80 M V30 80 1 692 81 M V30 81 1 702 82 M V30 82 1 711 83 M V30 83 1 718 84 M V30 84 1 728 85 M V30 85 1 734 86 M V30 86 1 744 87 M V30 87 1 751 88 M V30 88 1 758 89 M V30 89 1 765 90 M V30 90 1 770 91 M V30 91 1 777 92 M V30 92 1 784 93 M V30 93 1 791 94 M V30 94 1 797 95 M V30 95 1 804 96 M V30 96 1 810 97 M V30 97 1 817 98 M V30 98 1 825 99 M V30 99 1 832 100 M V30 100 1 840 101 M V30 101 1 843 102 M V30 102 1 848 103 M V30 103 1 856 104 M V30 104 1 862 105 M V30 105 1 868 106 M V30 106 1 878 107 M V30 107 1 885 108 M V30 108 1 890 109 M V30 109 1 898 110 M V30 110 1 909 111 M V30 111 1 913 112 M V30 112 1 920 113 M V30 113 1 928 114 M V30 114 1 934 115 M V30 115 1 938 116 M V30 116 1 944 117 M V30 117 1 951 118 M V30 118 1 957 119 M V30 119 1 965 120 M V30 120 1 975 121 M V30 121 1 982 122 M V30 122 1 989 123 M V30 123 1 999 124 M V30 124 1 1012 125 M V30 125 1 1019 126 M V30 126 1 1025 127 M V30 127 1 1035 128 M V30 128 1 1040 129 M V30 129 1 1048 130 M V30 130 1 1053 131 M V30 131 1 1060 132 M V30 132 1 1067 133 M V30 133 1 1072 134 M V30 134 1 1078 135 M V30 135 1 1085 136 M V30 136 1 886 554 M V30 137 1 141 142 M V30 138 1 142 138 M V30 139 1 138 139 M V30 140 1 139 140 M V30 141 1 140 2 CFG=1 M V30 142 1 140 137 M V30 143 2 137 143 M V30 144 1 145 146 M V30 145 1 146 3 CFG=1 M V30 146 1 146 144 M V30 147 2 144 147 M V30 148 2 153 148 M V30 149 1 149 148 CFG=3 M V30 150 1 149 150 M V30 151 1 150 151 M V30 152 1 151 152 M V30 153 1 152 4 M V30 154 1 149 4 M V30 155 1 157 158 M V30 156 1 158 155 CFG=1 M V30 157 1 158 156 M V30 158 1 156 5 CFG=1 M V30 159 1 156 154 M V30 160 2 154 159 M V30 161 1 163 6 CFG=1 M V30 162 1 163 161 M V30 163 1 161 162 M V30 164 1 163 160 M V30 165 2 160 164 M V30 166 1 168 7 CFG=1 M V30 167 1 168 166 M V30 168 1 166 167 M V30 169 1 168 165 M V30 170 2 165 169 M V30 171 1 173 8 CFG=1 M V30 172 1 173 171 M V30 173 1 171 172 M V30 174 1 173 170 M V30 175 2 170 174 M V30 176 1 178 179 M V30 177 1 179 176 CFG=1 M V30 178 1 179 177 M V30 179 1 177 9 CFG=1 M V30 180 1 177 175 M V30 181 2 175 180 M V30 182 1 186 187 M V30 183 1 187 182 M V30 184 1 182 183 M V30 185 1 183 184 M V30 186 1 184 185 M V30 187 1 185 10 CFG=1 M V30 188 1 185 181 M V30 189 2 181 188 M V30 190 1 194 195 M V30 191 1 195 190 M V30 192 1 190 191 M V30 193 1 191 192 M V30 194 1 192 193 M V30 195 1 193 11 CFG=1 M V30 196 1 193 189 M V30 197 2 189 196 M V30 198 1 200 201 M V30 199 1 201 198 CFG=1 M V30 200 1 201 199 M V30 201 1 199 12 CFG=1 M V30 202 1 199 197 M V30 203 2 197 202 M V30 204 1 209 13 CFG=1 M V30 205 1 209 204 M V30 206 1 204 205 M V30 207 1 205 206 M V30 208 1 206 207 M V30 209 2 206 208 M V30 210 1 209 203 M V30 211 2 203 210 M V30 212 1 215 216 M V30 213 1 216 212 M V30 214 1 216 213 M V30 215 1 213 214 M V30 216 1 214 14 CFG=1 M V30 217 1 214 211 M V30 218 2 211 217 M V30 219 1 224 15 CFG=1 M V30 220 1 224 219 M V30 221 1 219 220 M V30 222 1 220 221 M V30 223 1 221 222 M V30 224 2 221 223 M V30 225 1 224 218 M V30 226 2 218 225 M V30 227 1 230 231 M V30 228 1 231 227 M V30 229 1 231 228 M V30 230 1 228 229 M V30 231 1 229 16 CFG=1 M V30 232 1 229 226 M V30 233 2 226 232 M V30 234 1 239 17 CFG=1 M V30 235 1 239 234 M V30 236 1 234 235 M V30 237 1 235 236 M V30 238 1 236 237 M V30 239 2 236 238 M V30 240 1 239 233 M V30 241 2 233 240 M V30 242 1 248 18 CFG=1 M V30 243 1 248 242 M V30 244 1 242 243 M V30 245 2 243 244 M V30 246 1 244 245 M V30 247 1 245 246 M V30 248 2 246 247 M V30 249 1 243 247 M V30 250 1 248 241 M V30 251 2 241 249 M V30 252 1 254 255 M V30 253 1 255 251 M V30 254 1 255 252 M V30 255 1 252 253 M V30 256 1 253 19 CFG=1 M V30 257 1 253 250 M V30 258 2 250 256 M V30 259 1 261 262 M V30 260 1 262 258 M V30 261 1 262 259 M V30 262 1 259 260 M V30 263 1 260 20 CFG=1 M V30 264 1 260 257 M V30 265 2 257 263 M V30 266 1 268 269 M V30 267 1 269 265 M V30 268 1 269 266 M V30 269 1 266 267 M V30 270 1 267 21 CFG=1 M V30 271 1 267 264 M V30 272 2 264 270 M V30 273 1 276 22 CFG=1 M V30 274 1 276 272 M V30 275 1 272 273 M V30 276 1 273 274 M V30 277 2 273 275 M V30 278 1 276 271 M V30 279 2 271 277 M V30 280 1 282 283 M V30 281 1 283 279 M V30 282 1 283 280 M V30 283 1 280 281 M V30 284 1 281 23 CFG=1 M V30 285 1 281 278 M V30 286 2 278 284 M V30 287 1 291 24 CFG=1 M V30 288 1 291 286 M V30 289 1 286 287 M V30 290 1 287 288 M V30 291 1 288 289 M V30 292 2 288 290 M V30 293 1 291 285 M V30 294 2 285 292 M V30 295 1 297 298 M V30 296 1 298 294 M V30 297 1 294 295 M V30 298 1 295 296 M V30 299 1 296 25 CFG=1 M V30 300 1 296 293 M V30 301 2 293 299 M V30 302 1 304 305 M V30 303 1 305 301 M V30 304 1 301 302 CFG=3 M V30 305 1 301 303 M V30 306 1 303 26 CFG=1 M V30 307 1 303 300 M V30 308 2 300 306 M V30 309 1 311 312 M V30 310 1 312 308 M V30 311 1 312 309 M V30 312 1 309 310 M V30 313 1 310 27 CFG=1 M V30 314 1 310 307 M V30 315 2 307 313 M V30 316 1 319 28 CFG=1 M V30 317 1 319 315 M V30 318 1 315 316 M V30 319 1 316 317 M V30 320 2 316 318 M V30 321 1 319 314 M V30 322 2 314 320 M V30 323 1 29 322 M V30 324 1 322 321 M V30 325 2 321 323 M V30 326 1 328 329 M V30 327 1 329 325 M V30 328 1 325 326 CFG=3 M V30 329 1 325 327 M V30 330 1 327 30 CFG=1 M V30 331 1 327 324 M V30 332 2 324 330 M V30 333 1 336 31 CFG=1 M V30 334 1 336 332 M V30 335 1 332 333 M V30 336 1 333 334 M V30 337 2 333 335 M V30 338 1 336 331 M V30 339 2 331 337 M V30 340 1 343 32 CFG=1 M V30 341 1 343 339 M V30 342 1 339 340 M V30 343 1 340 341 M V30 344 2 340 342 M V30 345 1 343 338 M V30 346 2 338 344 M V30 347 1 354 33 CFG=1 M V30 348 1 354 346 M V30 349 1 346 347 M V30 350 2 347 348 M V30 351 1 348 349 M V30 352 2 349 350 M V30 353 1 350 351 M V30 354 1 350 352 M V30 355 2 352 353 M V30 356 1 347 353 M V30 357 1 354 345 M V30 358 2 345 355 M V30 359 1 361 362 M V30 360 1 362 357 M V30 361 1 357 358 M V30 362 1 358 359 M V30 363 1 359 360 M V30 364 1 360 34 CFG=1 M V30 365 1 360 356 M V30 366 2 356 363 M V30 367 1 369 35 CFG=1 M V30 368 1 369 365 M V30 369 1 365 366 M V30 370 1 366 367 M V30 371 2 366 368 M V30 372 1 369 364 M V30 373 2 364 370 M V30 374 2 376 371 M V30 375 1 372 371 CFG=3 M V30 376 1 372 373 M V30 377 1 373 374 M V30 378 1 374 375 M V30 379 1 375 36 M V30 380 1 372 36 M V30 381 1 382 383 M V30 382 1 383 378 M V30 383 1 378 379 M V30 384 1 379 380 M V30 385 1 380 381 M V30 386 1 381 37 CFG=1 M V30 387 1 381 377 M V30 388 2 377 384 M V30 389 1 389 390 M V30 390 1 390 386 M V30 391 1 390 387 M V30 392 1 387 388 M V30 393 1 388 38 CFG=1 M V30 394 1 388 385 M V30 395 2 385 391 M V30 396 1 395 396 M V30 397 1 396 393 CFG=1 M V30 398 1 396 394 M V30 399 1 394 39 CFG=1 M V30 400 1 394 392 M V30 401 2 392 397 M V30 402 1 406 40 CFG=1 M V30 403 1 406 399 M V30 404 1 399 400 M V30 405 1 400 401 M V30 406 1 401 402 M V30 407 1 402 403 M V30 408 1 403 404 M V30 409 2 403 405 M V30 410 1 406 398 M V30 411 2 398 407 M V30 412 1 412 413 M V30 413 1 413 409 M V30 414 1 409 410 M V30 415 1 410 411 M V30 416 1 411 41 CFG=1 M V30 417 1 411 408 M V30 418 2 408 414 M V30 419 1 419 420 M V30 420 1 420 416 M V30 421 1 420 417 M V30 422 1 417 418 M V30 423 1 418 42 CFG=1 M V30 424 1 418 415 M V30 425 2 415 421 M V30 426 1 425 426 M V30 427 1 426 423 CFG=1 M V30 428 1 426 424 M V30 429 1 424 43 CFG=1 M V30 430 1 424 422 M V30 431 2 422 427 M V30 432 1 436 44 CFG=1 M V30 433 1 436 429 M V30 434 1 429 430 M V30 435 2 430 431 M V30 436 1 431 432 M V30 437 2 432 433 M V30 438 1 433 434 M V30 439 2 434 435 M V30 440 1 430 435 M V30 441 1 436 428 M V30 442 2 428 437 M V30 443 1 443 444 M V30 444 1 444 439 M V30 445 1 439 440 M V30 446 1 440 441 M V30 447 1 441 442 M V30 448 1 442 45 CFG=1 M V30 449 1 442 438 M V30 450 2 438 445 M V30 451 1 454 46 CFG=1 M V30 452 1 454 447 M V30 453 1 447 448 M V30 454 2 448 449 M V30 455 1 449 450 M V30 456 2 450 451 M V30 457 1 451 452 M V30 458 2 452 453 M V30 459 1 448 453 M V30 460 1 454 446 M V30 461 2 446 455 M V30 462 1 465 47 CFG=1 M V30 463 1 465 457 M V30 464 1 457 458 M V30 465 2 458 459 M V30 466 1 459 460 M V30 467 2 460 461 M V30 468 1 461 462 M V30 469 1 461 463 M V30 470 2 463 464 M V30 471 1 458 464 M V30 472 1 465 456 M V30 473 2 456 466 M V30 474 1 471 472 M V30 475 1 472 468 M V30 476 1 468 469 M V30 477 1 469 470 M V30 478 1 470 48 CFG=1 M V30 479 1 470 467 M V30 480 2 467 473 M V30 481 2 479 474 M V30 482 1 475 474 CFG=3 M V30 483 1 475 476 M V30 484 1 476 477 M V30 485 1 477 478 M V30 486 1 478 49 M V30 487 1 475 49 M V30 488 1 485 486 M V30 489 1 486 481 M V30 490 1 481 482 M V30 491 1 482 483 M V30 492 1 483 484 M V30 493 1 484 50 CFG=1 M V30 494 1 484 480 M V30 495 2 480 487 M V30 496 1 493 494 M V30 497 1 494 489 M V30 498 1 489 490 M V30 499 1 490 491 M V30 500 1 491 492 M V30 501 1 492 51 CFG=1 M V30 502 1 492 488 M V30 503 2 488 495 M V30 504 1 497 498 M V30 505 1 498 52 CFG=1 M V30 506 1 498 496 M V30 507 2 496 499 M V30 508 1 503 504 M V30 509 1 504 501 CFG=1 M V30 510 1 504 502 M V30 511 1 502 53 CFG=1 M V30 512 1 502 500 M V30 513 2 500 505 M V30 514 1 512 54 CFG=1 M V30 515 1 512 507 M V30 516 1 507 508 M V30 517 1 508 509 M V30 518 1 509 510 M V30 519 2 509 511 M V30 520 1 512 506 M V30 521 2 506 513 M V30 522 1 518 519 M V30 523 1 519 515 M V30 524 1 519 516 M V30 525 1 516 517 M V30 526 1 517 55 CFG=1 M V30 527 1 517 514 M V30 528 2 514 520 M V30 529 1 526 527 M V30 530 1 527 522 M V30 531 1 522 523 M V30 532 1 523 524 M V30 533 1 524 525 M V30 534 1 525 56 CFG=1 M V30 535 1 525 521 M V30 536 2 521 528 M V30 537 1 536 57 CFG=1 M V30 538 1 536 530 M V30 539 1 530 531 M V30 540 2 531 532 M V30 541 1 532 533 M V30 542 1 533 534 M V30 543 2 534 535 M V30 544 1 531 535 M V30 545 1 536 529 M V30 546 2 529 537 M V30 547 1 542 543 M V30 548 1 543 539 M V30 549 1 543 540 M V30 550 1 540 541 M V30 551 1 541 58 CFG=1 M V30 552 1 541 538 M V30 553 2 538 544 M V30 554 1 551 59 CFG=1 M V30 555 1 551 546 M V30 556 1 546 547 M V30 557 1 547 548 M V30 558 1 548 549 M V30 559 2 548 550 M V30 560 1 551 545 M V30 561 2 545 552 M V30 562 1 556 60 CFG=1 M V30 563 1 556 555 M V30 564 1 555 554 M V30 565 1 556 553 M V30 566 2 553 557 M V30 567 1 562 563 M V30 568 1 563 559 M V30 569 1 563 560 M V30 570 1 560 561 M V30 571 1 561 61 CFG=1 M V30 572 1 561 558 M V30 573 2 558 564 M V30 574 1 571 62 CFG=1 M V30 575 1 571 566 M V30 576 1 566 567 M V30 577 1 567 568 M V30 578 1 568 569 M V30 579 2 568 570 M V30 580 1 571 565 M V30 581 2 565 572 M V30 582 1 579 63 CFG=1 M V30 583 1 579 574 M V30 584 1 574 575 M V30 585 1 575 576 M V30 586 1 576 577 M V30 587 2 576 578 M V30 588 1 579 573 M V30 589 2 573 580 M V30 590 1 587 64 CFG=1 M V30 591 1 587 582 M V30 592 1 582 583 M V30 593 1 583 584 M V30 594 1 584 585 M V30 595 2 584 586 M V30 596 1 587 581 M V30 597 2 581 588 M V30 598 1 593 594 M V30 599 1 594 590 M V30 600 1 594 591 M V30 601 1 591 592 M V30 602 1 592 65 CFG=1 M V30 603 1 592 589 M V30 604 2 589 595 M V30 605 1 601 602 M V30 606 1 602 597 M V30 607 1 597 598 M V30 608 1 598 599 M V30 609 1 599 600 M V30 610 1 600 66 CFG=1 M V30 611 1 600 596 M V30 612 2 596 603 M V30 613 2 609 604 M V30 614 1 605 604 CFG=3 M V30 615 1 605 606 M V30 616 1 606 607 M V30 617 1 607 608 M V30 618 1 608 67 M V30 619 1 605 67 M V30 620 1 614 615 M V30 621 1 615 611 M V30 622 1 615 612 M V30 623 1 612 613 M V30 624 1 613 68 CFG=1 M V30 625 1 613 610 M V30 626 2 610 616 M V30 627 1 623 69 CFG=1 M V30 628 1 623 618 M V30 629 1 618 619 M V30 630 1 619 620 M V30 631 1 620 621 M V30 632 2 620 622 M V30 633 1 623 617 M V30 634 2 617 624 M V30 635 1 631 70 CFG=1 M V30 636 1 631 626 M V30 637 1 626 627 M V30 638 1 627 628 M V30 639 1 628 629 M V30 640 2 628 630 M V30 641 1 631 625 M V30 642 2 625 632 M V30 643 1 636 637 M V30 644 1 637 634 M V30 645 1 637 635 M V30 646 1 635 71 CFG=1 M V30 647 1 635 633 M V30 648 2 633 638 M V30 649 1 643 644 M V30 650 1 644 640 M V30 651 1 644 641 M V30 652 1 641 642 M V30 653 1 642 72 CFG=1 M V30 654 1 642 639 M V30 655 2 639 645 M V30 656 1 651 73 CFG=1 M V30 657 1 651 647 M V30 658 1 647 648 M V30 659 1 648 649 M V30 660 2 648 650 M V30 661 1 651 646 M V30 662 2 646 652 M V30 663 1 657 658 M V30 664 1 658 654 M V30 665 1 658 655 M V30 666 1 655 656 M V30 667 1 656 74 CFG=1 M V30 668 1 656 653 M V30 669 2 653 659 M V30 670 1 661 662 M V30 671 1 662 75 CFG=1 M V30 672 1 662 660 M V30 673 2 660 663 M V30 674 1 670 76 CFG=1 M V30 675 1 670 665 M V30 676 1 665 666 M V30 677 1 666 667 M V30 678 1 667 668 M V30 679 2 667 669 M V30 680 1 670 664 M V30 681 2 664 671 M V30 682 1 675 77 CFG=1 M V30 683 1 675 673 M V30 684 1 673 674 M V30 685 1 675 672 M V30 686 2 672 676 M V30 687 1 682 683 M V30 688 1 683 678 M V30 689 1 678 679 M V30 690 1 679 680 M V30 691 1 680 681 M V30 692 1 681 78 CFG=1 M V30 693 1 681 677 M V30 694 2 677 684 M V30 695 1 690 79 CFG=1 M V30 696 1 690 686 M V30 697 1 686 687 M V30 698 1 687 688 M V30 699 2 687 689 M V30 700 1 690 685 M V30 701 2 685 691 M V30 702 1 700 80 CFG=1 M V30 703 1 700 693 M V30 704 1 693 694 M V30 705 2 694 695 M V30 706 1 695 696 M V30 707 2 696 697 M V30 708 1 697 698 M V30 709 2 698 699 M V30 710 1 694 699 M V30 711 1 700 692 M V30 712 2 692 701 M V30 713 1 709 81 CFG=1 M V30 714 1 709 703 M V30 715 1 703 704 M V30 716 2 704 705 M V30 717 1 705 706 M V30 718 1 706 707 M V30 719 2 707 708 M V30 720 1 704 708 M V30 721 1 709 702 M V30 722 2 702 710 M V30 723 1 715 716 M V30 724 1 716 712 M V30 725 1 716 713 M V30 726 1 713 714 M V30 727 1 714 82 CFG=1 M V30 728 1 714 711 M V30 729 2 711 717 M V30 730 1 726 83 CFG=1 M V30 731 1 726 719 M V30 732 1 719 720 M V30 733 1 720 721 M V30 734 1 721 722 M V30 735 1 722 723 M V30 736 1 723 724 M V30 737 2 723 725 M V30 738 1 726 718 M V30 739 2 718 727 M V30 740 2 733 728 M V30 741 1 729 728 CFG=3 M V30 742 1 729 730 M V30 743 1 730 731 M V30 744 1 731 732 M V30 745 1 732 84 M V30 746 1 729 84 M V30 747 1 742 85 CFG=1 M V30 748 1 742 735 M V30 749 1 735 736 M V30 750 1 736 737 M V30 751 1 737 738 M V30 752 1 738 739 M V30 753 1 739 740 M V30 754 2 739 741 M V30 755 1 742 734 M V30 756 2 734 743 M V30 757 1 749 86 CFG=1 M V30 758 1 749 745 M V30 759 1 745 746 M V30 760 1 746 747 M V30 761 2 746 748 M V30 762 1 749 744 M V30 763 2 744 750 M V30 764 1 755 756 M V30 765 1 756 752 M V30 766 1 756 753 M V30 767 1 753 754 M V30 768 1 754 87 CFG=1 M V30 769 1 754 751 M V30 770 2 751 757 M V30 771 1 762 763 M V30 772 1 763 759 M V30 773 1 759 760 CFG=3 M V30 774 1 759 761 M V30 775 1 761 88 CFG=1 M V30 776 1 761 758 M V30 777 2 758 764 M V30 778 1 768 89 CFG=1 M V30 779 1 768 766 M V30 780 1 766 767 M V30 781 1 768 765 M V30 782 2 765 769 M V30 783 1 775 90 CFG=1 M V30 784 1 775 771 M V30 785 1 771 772 M V30 786 1 772 773 M V30 787 2 772 774 M V30 788 1 775 770 M V30 789 2 770 776 M V30 790 1 781 782 M V30 791 1 782 778 M V30 792 1 778 779 CFG=3 M V30 793 1 778 780 M V30 794 1 780 91 CFG=1 M V30 795 1 780 777 M V30 796 2 777 783 M V30 797 1 789 92 CFG=1 M V30 798 1 789 785 M V30 799 1 785 786 M V30 800 1 786 787 M V30 801 2 786 788 M V30 802 1 789 784 M V30 803 2 784 790 M V30 804 1 794 795 M V30 805 1 795 792 M V30 806 1 795 793 M V30 807 1 793 93 CFG=1 M V30 808 1 793 791 M V30 809 2 791 796 M V30 810 1 801 802 M V30 811 1 802 798 M V30 812 1 798 799 CFG=3 M V30 813 1 798 800 M V30 814 1 800 94 CFG=1 M V30 815 1 800 797 M V30 816 2 797 803 M V30 817 1 807 808 M V30 818 1 808 805 M V30 819 1 808 806 M V30 820 1 806 95 CFG=1 M V30 821 1 806 804 M V30 822 2 804 809 M V30 823 1 814 815 M V30 824 1 815 811 M V30 825 1 815 812 M V30 826 1 812 813 M V30 827 1 813 96 CFG=1 M V30 828 1 813 810 M V30 829 2 810 816 M V30 830 1 823 97 CFG=1 M V30 831 1 823 818 M V30 832 1 818 819 M V30 833 1 819 820 M V30 834 1 820 821 M V30 835 2 820 822 M V30 836 1 823 817 M V30 837 2 817 824 M V30 838 1 829 830 M V30 839 1 830 826 M V30 840 1 830 827 M V30 841 1 827 828 M V30 842 1 828 98 CFG=1 M V30 843 1 828 825 M V30 844 2 825 831 M V30 845 1 837 838 M V30 846 1 838 833 M V30 847 1 833 834 M V30 848 1 834 835 M V30 849 1 835 836 M V30 850 1 836 99 CFG=1 M V30 851 1 836 832 M V30 852 2 832 839 M V30 853 1 100 841 M V30 854 1 841 840 M V30 855 2 840 842 M V30 856 1 846 101 CFG=1 M V30 857 1 846 844 M V30 858 1 844 845 M V30 859 1 846 843 M V30 860 2 843 847 M V30 861 1 854 102 CFG=1 M V30 862 1 854 849 M V30 863 1 849 850 M V30 864 1 850 851 M V30 865 1 851 852 M V30 866 2 851 853 M V30 867 1 854 848 M V30 868 2 848 855 M V30 869 1 859 860 M V30 870 1 860 857 CFG=1 M V30 871 1 860 858 M V30 872 1 858 103 CFG=1 M V30 873 1 858 856 M V30 874 2 856 861 M V30 875 1 865 866 M V30 876 1 866 863 CFG=1 M V30 877 1 866 864 M V30 878 1 864 104 CFG=1 M V30 879 1 864 862 M V30 880 2 862 867 M V30 881 1 876 105 CFG=1 M V30 882 1 876 869 M V30 883 1 869 870 M V30 884 2 870 871 M V30 885 1 871 872 M V30 886 2 872 873 M V30 887 1 873 874 M V30 888 2 874 875 M V30 889 1 870 875 M V30 890 1 876 868 M V30 891 2 868 877 M V30 892 1 882 883 M V30 893 1 883 879 M V30 894 1 879 880 M V30 895 1 880 881 M V30 896 1 881 106 CFG=1 M V30 897 1 881 878 M V30 898 2 878 884 M V30 899 1 888 107 CFG=1 M V30 900 1 888 887 M V30 901 1 887 886 M V30 902 1 888 885 M V30 903 2 885 889 M V30 904 1 896 108 CFG=1 M V30 905 1 896 891 M V30 906 1 891 892 M V30 907 1 892 893 M V30 908 1 893 894 M V30 909 2 893 895 M V30 910 1 896 890 M V30 911 2 890 897 M V30 912 1 907 109 CFG=1 M V30 913 1 907 899 M V30 914 1 899 900 M V30 915 2 900 901 M V30 916 1 901 902 M V30 917 2 902 903 M V30 918 1 903 904 M V30 919 1 903 905 M V30 920 2 905 906 M V30 921 1 900 906 M V30 922 1 907 898 M V30 923 2 898 908 M V30 924 1 910 911 M V30 925 1 911 110 CFG=1 M V30 926 1 911 909 M V30 927 2 909 912 M V30 928 1 918 111 CFG=1 M V30 929 1 918 914 M V30 930 1 914 915 M V30 931 1 915 916 M V30 932 2 915 917 M V30 933 1 918 913 M V30 934 2 913 919 M V30 935 1 926 112 CFG=1 M V30 936 1 926 921 M V30 937 1 921 922 M V30 938 1 922 923 M V30 939 1 923 924 M V30 940 2 923 925 M V30 941 1 926 920 M V30 942 2 920 927 M V30 943 1 931 932 M V30 944 1 932 929 CFG=1 M V30 945 1 932 930 M V30 946 1 930 113 CFG=1 M V30 947 1 930 928 M V30 948 2 928 933 M V30 949 1 935 936 M V30 950 1 936 114 CFG=1 M V30 951 1 936 934 M V30 952 2 934 937 M V30 953 1 941 942 M V30 954 1 942 939 CFG=1 M V30 955 1 942 940 M V30 956 1 940 115 CFG=1 M V30 957 1 940 938 M V30 958 2 938 943 M V30 959 1 948 949 M V30 960 1 949 945 M V30 961 1 945 946 CFG=3 M V30 962 1 945 947 M V30 963 1 947 116 CFG=1 M V30 964 1 947 944 M V30 965 2 944 950 M V30 966 1 954 955 M V30 967 1 955 952 M V30 968 1 955 953 M V30 969 1 953 117 CFG=1 M V30 970 1 953 951 M V30 971 2 951 956 M V30 972 1 963 118 CFG=1 M V30 973 1 963 958 M V30 974 1 958 959 M V30 975 1 959 960 M V30 976 1 960 961 M V30 977 2 960 962 M V30 978 1 963 957 M V30 979 2 957 964 M V30 980 1 973 119 CFG=1 M V30 981 1 973 966 M V30 982 1 966 967 M V30 983 2 967 968 M V30 984 1 968 969 M V30 985 2 969 970 M V30 986 1 970 971 M V30 987 2 971 972 M V30 988 1 967 972 M V30 989 1 973 965 M V30 990 2 965 974 M V30 991 1 979 980 M V30 992 1 980 976 M V30 993 1 980 977 M V30 994 1 977 978 M V30 995 1 978 120 CFG=1 M V30 996 1 978 975 M V30 997 2 975 981 M V30 998 1 987 121 CFG=1 M V30 999 1 987 983 M V30 1000 1 983 984 M V30 1001 1 984 985 M V30 1002 2 984 986 M V30 1003 1 987 982 M V30 1004 2 982 988 M V30 1005 1 997 122 CFG=1 M V30 1006 1 997 990 M V30 1007 1 990 991 M V30 1008 1 991 992 M V30 1009 1 992 993 M V30 1010 1 993 994 M V30 1011 1 994 995 M V30 1012 2 994 996 M V30 1013 1 997 989 M V30 1014 2 989 998 M V30 1015 1 1010 123 CFG=1 M V30 1016 1 1010 1000 M V30 1017 1 1000 1001 M V30 1018 2 1001 1002 M V30 1019 1 1002 1003 M V30 1020 1 1003 1004 M V30 1021 1 1004 1005 M V30 1022 1 1001 1005 M V30 1023 2 1005 1006 M V30 1024 1 1006 1007 M V30 1025 2 1007 1008 M V30 1026 1 1008 1009 M V30 1027 2 1004 1009 M V30 1028 1 1010 999 M V30 1029 2 999 1011 M V30 1030 1 1016 1017 M V30 1031 1 1017 1013 M V30 1032 1 1013 1014 CFG=3 M V30 1033 1 1013 1015 M V30 1034 1 1015 124 CFG=1 M V30 1035 1 1015 1012 M V30 1036 2 1012 1018 M V30 1037 1 1022 1023 M V30 1038 1 1023 1020 CFG=1 M V30 1039 1 1023 1021 M V30 1040 1 1021 125 CFG=1 M V30 1041 1 1021 1019 M V30 1042 2 1019 1024 M V30 1043 1 1033 126 CFG=1 M V30 1044 1 1033 1026 M V30 1045 1 1026 1027 M V30 1046 2 1027 1028 M V30 1047 1 1028 1029 M V30 1048 2 1029 1030 M V30 1049 1 1030 1031 M V30 1050 2 1031 1032 M V30 1051 1 1027 1032 M V30 1052 1 1033 1025 M V30 1053 2 1025 1034 M V30 1054 1 1038 127 CFG=1 M V30 1055 1 1038 1036 M V30 1056 1 1036 1037 M V30 1057 1 1038 1035 M V30 1058 2 1035 1039 M V30 1059 1 1046 128 CFG=1 M V30 1060 1 1046 1041 M V30 1061 1 1041 1042 M V30 1062 1 1042 1043 M V30 1063 1 1043 1044 M V30 1064 2 1043 1045 M V30 1065 1 1046 1040 M V30 1066 2 1040 1047 M V30 1067 1 1051 129 CFG=1 M V30 1068 1 1051 1049 M V30 1069 1 1049 1050 M V30 1070 1 1051 1048 M V30 1071 2 1048 1052 M V30 1072 1 1057 1058 M V30 1073 1 1058 1054 M V30 1074 1 1054 1055 CFG=3 M V30 1075 1 1054 1056 M V30 1076 1 1056 130 CFG=1 M V30 1077 1 1056 1053 M V30 1078 2 1053 1059 M V30 1079 1 1064 1065 M V30 1080 1 1065 1061 M V30 1081 1 1061 1062 CFG=3 M V30 1082 1 1061 1063 M V30 1083 1 1063 131 CFG=1 M V30 1084 1 1063 1060 M V30 1085 2 1060 1066 M V30 1086 1 1070 132 CFG=1 M V30 1087 1 1070 1068 M V30 1088 1 1068 1069 M V30 1089 1 1070 1067 M V30 1090 2 1067 1071 M V30 1091 1 1075 1076 M V30 1092 1 1076 1073 CFG=1 M V30 1093 1 1076 1074 M V30 1094 1 1074 133 CFG=1 M V30 1095 1 1074 1072 M V30 1096 2 1072 1077 M V30 1097 1 1082 1083 M V30 1098 1 1083 1079 M V30 1099 1 1083 1080 M V30 1100 1 1080 1081 M V30 1101 1 1081 134 CFG=1 M V30 1102 1 1081 1078 M V30 1103 2 1078 1084 M V30 1104 1 1088 1089 M V30 1105 1 1089 1086 CFG=1 M V30 1106 1 1089 1087 M V30 1107 1 1087 135 CFG=1 M V30 1108 1 1087 1085 M V30 1109 2 1085 1090 M V30 END BOND M V30 BEGIN SGROUP M V30 1 SUP 0 ATOMS=(8 2 137 138 139 140 141 142 143) SAP=(3 2 1 Al) SAP=(3 - M V30 137 3 Br) XBONDS=(2 1 2) LABEL=Met ESTATE=E CLASS=AA M V30 2 SUP 0 ATOMS=(5 3 144 145 146 147) SAP=(3 3 137 Al) SAP=(3 144 4 Br) - M V30 XBONDS=(2 2 3) LABEL=Ala ESTATE=E CLASS=AA M V30 3 SUP 0 ATOMS=(7 4 148 149 150 151 152 153) SAP=(3 4 144 Al) SAP=(3 - M V30 148 5 Br) XBONDS=(2 3 4) LABEL=Pro ESTATE=E CLASS=AA M V30 4 SUP 0 ATOMS=(7 5 154 155 156 157 158 159) SAP=(3 5 148 Al) SAP=(3 - M V30 154 6 Br) XBONDS=(2 4 5) LABEL=Thr ESTATE=E CLASS=AA M V30 5 SUP 0 ATOMS=(6 6 160 161 162 163 164) SAP=(3 6 154 Al) SAP=(3 160 7 - M V30 Br) XBONDS=(2 5 6) LABEL=Ser ESTATE=E CLASS=AA M V30 6 SUP 0 ATOMS=(6 7 165 166 167 168 169) SAP=(3 7 160 Al) SAP=(3 165 8 - M V30 Br) XBONDS=(2 6 7) LABEL=Ser ESTATE=E CLASS=AA M V30 7 SUP 0 ATOMS=(6 8 170 171 172 173 174) SAP=(3 8 165 Al) SAP=(3 170 9 - M V30 Br) XBONDS=(2 7 8) LABEL=Ser ESTATE=E CLASS=AA M V30 8 SUP 0 ATOMS=(7 9 175 176 177 178 179 180) SAP=(3 9 170 Al) SAP=(3 - M V30 175 10 Br) XBONDS=(2 8 9) LABEL=Thr ESTATE=E CLASS=AA M V30 9 SUP 0 ATOMS=(9 10 181 182 183 184 185 186 187 188) SAP=(3 10 175 Al) - M V30 SAP=(3 181 11 Br) XBONDS=(2 9 10) LABEL=Lys ESTATE=E CLASS=AA M V30 10 SUP 0 ATOMS=(9 11 189 190 191 192 193 194 195 196) SAP=(3 11 181 - M V30 Al) SAP=(3 189 12 Br) XBONDS=(2 10 11) LABEL=Lys ESTATE=E CLASS=AA M V30 11 SUP 0 ATOMS=(7 12 197 198 199 200 201 202) SAP=(3 12 189 Al) SAP=(3 - M V30 197 13 Br) XBONDS=(2 11 12) LABEL=Thr ESTATE=E CLASS=AA M V30 12 SUP 0 ATOMS=(9 13 203 204 205 206 207 208 209 210) SAP=(3 13 197 - M V30 Al) SAP=(3 203 14 Br) XBONDS=(2 12 13) LABEL=Gln ESTATE=E CLASS=AA M V30 13 SUP 0 ATOMS=(8 14 211 212 213 214 215 216 217) SAP=(3 14 203 Al) - M V30 SAP=(3 211 15 Br) XBONDS=(2 13 14) LABEL=Leu ESTATE=E CLASS=AA M V30 14 SUP 0 ATOMS=(9 15 218 219 220 221 222 223 224 225) SAP=(3 15 211 - M V30 Al) SAP=(3 218 16 Br) XBONDS=(2 14 15) LABEL=Gln ESTATE=E CLASS=AA M V30 15 SUP 0 ATOMS=(8 16 226 227 228 229 230 231 232) SAP=(3 16 218 Al) - M V30 SAP=(3 226 17 Br) XBONDS=(2 15 16) LABEL=Leu ESTATE=E CLASS=AA M V30 16 SUP 0 ATOMS=(9 17 233 234 235 236 237 238 239 240) SAP=(3 17 226 - M V30 Al) SAP=(3 233 18 Br) XBONDS=(2 16 17) LABEL=Glu ESTATE=E CLASS=AA M V30 17 SUP 0 ATOMS=(10 18 241 242 243 244 245 246 247 248 249) SAP=(3 18 - M V30 233 Al) SAP=(3 241 19 Br) XBONDS=(2 17 18) LABEL=His ESTATE=E CLASS=AA M V30 18 SUP 0 ATOMS=(8 19 250 251 252 253 254 255 256) SAP=(3 19 241 Al) - M V30 SAP=(3 250 20 Br) XBONDS=(2 18 19) LABEL=Leu ESTATE=E CLASS=AA M V30 19 SUP 0 ATOMS=(8 20 257 258 259 260 261 262 263) SAP=(3 20 250 Al) - M V30 SAP=(3 257 21 Br) XBONDS=(2 19 20) LABEL=Leu ESTATE=E CLASS=AA M V30 20 SUP 0 ATOMS=(8 21 264 265 266 267 268 269 270) SAP=(3 21 257 Al) - M V30 SAP=(3 264 22 Br) XBONDS=(2 20 21) LABEL=Leu ESTATE=E CLASS=AA M V30 21 SUP 0 ATOMS=(8 22 271 272 273 274 275 276 277) SAP=(3 22 264 Al) - M V30 SAP=(3 271 23 Br) XBONDS=(2 21 22) LABEL=Asp ESTATE=E CLASS=AA M V30 22 SUP 0 ATOMS=(8 23 278 279 280 281 282 283 284) SAP=(3 23 271 Al) - M V30 SAP=(3 278 24 Br) XBONDS=(2 22 23) LABEL=Leu ESTATE=E CLASS=AA M V30 23 SUP 0 ATOMS=(9 24 285 286 287 288 289 290 291 292) SAP=(3 24 278 - M V30 Al) SAP=(3 285 25 Br) XBONDS=(2 23 24) LABEL=Gln ESTATE=E CLASS=AA M V30 24 SUP 0 ATOMS=(8 25 293 294 295 296 297 298 299) SAP=(3 25 285 Al) - M V30 SAP=(3 293 26 Br) XBONDS=(2 24 25) LABEL=Met ESTATE=E CLASS=AA M V30 25 SUP 0 ATOMS=(8 26 300 301 302 303 304 305 306) SAP=(3 26 293 Al) - M V30 SAP=(3 300 27 Br) XBONDS=(2 25 26) LABEL=Ile ESTATE=E CLASS=AA M V30 26 SUP 0 ATOMS=(8 27 307 308 309 310 311 312 313) SAP=(3 27 300 Al) - M V30 SAP=(3 307 28 Br) XBONDS=(2 26 27) LABEL=Leu ESTATE=E CLASS=AA M V30 27 SUP 0 ATOMS=(8 28 314 315 316 317 318 319 320) SAP=(3 28 307 Al) - M V30 SAP=(3 314 29 Br) XBONDS=(2 27 28) LABEL=Asn ESTATE=E CLASS=AA M V30 28 SUP 0 ATOMS=(4 29 321 322 323) SAP=(3 29 314 Al) SAP=(3 321 30 Br) - M V30 XBONDS=(2 28 29) LABEL=Gly ESTATE=E CLASS=AA M V30 29 SUP 0 ATOMS=(8 30 324 325 326 327 328 329 330) SAP=(3 30 321 Al) - M V30 SAP=(3 324 31 Br) XBONDS=(2 29 30) LABEL=Ile ESTATE=E CLASS=AA M V30 30 SUP 0 ATOMS=(8 31 331 332 333 334 335 336 337) SAP=(3 31 324 Al) - M V30 SAP=(3 331 32 Br) XBONDS=(2 30 31) LABEL=Asn ESTATE=E CLASS=AA M V30 31 SUP 0 ATOMS=(8 32 338 339 340 341 342 343 344) SAP=(3 32 331 Al) - M V30 SAP=(3 338 33 Br) XBONDS=(2 31 32) LABEL=Asn ESTATE=E CLASS=AA M V30 32 SUP 0 ATOMS=(12 33 345 346 347 348 349 350 351 352 353 354 355) - M V30 SAP=(3 33 338 Al) SAP=(3 345 34 Br) XBONDS=(2 32 33) LABEL=Tyr - M V30 ESTATE=E CLASS=AA M V30 33 SUP 0 ATOMS=(9 34 356 357 358 359 360 361 362 363) SAP=(3 34 345 - M V30 Al) SAP=(3 356 35 Br) XBONDS=(2 33 34) LABEL=Lys ESTATE=E CLASS=AA M V30 34 SUP 0 ATOMS=(8 35 364 365 366 367 368 369 370) SAP=(3 35 356 Al) - M V30 SAP=(3 364 36 Br) XBONDS=(2 34 35) LABEL=Asn ESTATE=E CLASS=AA M V30 35 SUP 0 ATOMS=(7 36 371 372 373 374 375 376) SAP=(3 36 364 Al) SAP=(3 - M V30 371 37 Br) XBONDS=(2 35 36) LABEL=Pro ESTATE=E CLASS=AA M V30 36 SUP 0 ATOMS=(9 37 377 378 379 380 381 382 383 384) SAP=(3 37 371 - M V30 Al) SAP=(3 377 38 Br) XBONDS=(2 36 37) LABEL=Lys ESTATE=E CLASS=AA M V30 37 SUP 0 ATOMS=(8 38 385 386 387 388 389 390 391) SAP=(3 38 377 Al) - M V30 SAP=(3 385 39 Br) XBONDS=(2 37 38) LABEL=Leu ESTATE=E CLASS=AA M V30 38 SUP 0 ATOMS=(7 39 392 393 394 395 396 397) SAP=(3 39 385 Al) SAP=(3 - M V30 392 40 Br) XBONDS=(2 38 39) LABEL=Thr ESTATE=E CLASS=AA M V30 39 SUP 0 ATOMS=(11 40 398 399 400 401 402 403 404 405 406 407) SAP=(3 - M V30 40 392 Al) SAP=(3 398 41 Br) XBONDS=(2 39 40) LABEL=Arg ESTATE=E - M V30 CLASS=AA M V30 40 SUP 0 ATOMS=(8 41 408 409 410 411 412 413 414) SAP=(3 41 398 Al) - M V30 SAP=(3 408 42 Br) XBONDS=(2 40 41) LABEL=Met ESTATE=E CLASS=AA M V30 41 SUP 0 ATOMS=(8 42 415 416 417 418 419 420 421) SAP=(3 42 408 Al) - M V30 SAP=(3 415 43 Br) XBONDS=(2 41 42) LABEL=Leu ESTATE=E CLASS=AA M V30 42 SUP 0 ATOMS=(7 43 422 423 424 425 426 427) SAP=(3 43 415 Al) SAP=(3 - M V30 422 44 Br) XBONDS=(2 42 43) LABEL=Thr ESTATE=E CLASS=AA M V30 43 SUP 0 ATOMS=(11 44 428 429 430 431 432 433 434 435 436 437) SAP=(3 - M V30 44 422 Al) SAP=(3 428 45 Br) XBONDS=(2 43 44) LABEL=Phe ESTATE=E - M V30 CLASS=AA M V30 44 SUP 0 ATOMS=(9 45 438 439 440 441 442 443 444 445) SAP=(3 45 428 - M V30 Al) SAP=(3 438 46 Br) XBONDS=(2 44 45) LABEL=Lys ESTATE=E CLASS=AA M V30 45 SUP 0 ATOMS=(11 46 446 447 448 449 450 451 452 453 454 455) SAP=(3 - M V30 46 438 Al) SAP=(3 446 47 Br) XBONDS=(2 45 46) LABEL=Phe ESTATE=E - M V30 CLASS=AA M V30 46 SUP 0 ATOMS=(12 47 456 457 458 459 460 461 462 463 464 465 466) - M V30 SAP=(3 47 446 Al) SAP=(3 456 48 Br) XBONDS=(2 46 47) LABEL=Tyr - M V30 ESTATE=E CLASS=AA M V30 47 SUP 0 ATOMS=(8 48 467 468 469 470 471 472 473) SAP=(3 48 456 Al) - M V30 SAP=(3 467 49 Br) XBONDS=(2 47 48) LABEL=Met ESTATE=E CLASS=AA M V30 48 SUP 0 ATOMS=(7 49 474 475 476 477 478 479) SAP=(3 49 467 Al) SAP=(3 - M V30 474 50 Br) XBONDS=(2 48 49) LABEL=Pro ESTATE=E CLASS=AA M V30 49 SUP 0 ATOMS=(9 50 480 481 482 483 484 485 486 487) SAP=(3 50 474 - M V30 Al) SAP=(3 480 51 Br) XBONDS=(2 49 50) LABEL=Lys ESTATE=E CLASS=AA M V30 50 SUP 0 ATOMS=(9 51 488 489 490 491 492 493 494 495) SAP=(3 51 480 - M V30 Al) SAP=(3 488 52 Br) XBONDS=(2 50 51) LABEL=Lys ESTATE=E CLASS=AA M V30 51 SUP 0 ATOMS=(5 52 496 497 498 499) SAP=(3 52 488 Al) SAP=(3 496 53 - M V30 Br) XBONDS=(2 51 52) LABEL=Ala ESTATE=E CLASS=AA M V30 52 SUP 0 ATOMS=(7 53 500 501 502 503 504 505) SAP=(3 53 496 Al) SAP=(3 - M V30 500 54 Br) XBONDS=(2 52 53) LABEL=Thr ESTATE=E CLASS=AA M V30 53 SUP 0 ATOMS=(9 54 506 507 508 509 510 511 512 513) SAP=(3 54 500 - M V30 Al) SAP=(3 506 55 Br) XBONDS=(2 53 54) LABEL=Glu ESTATE=E CLASS=AA M V30 54 SUP 0 ATOMS=(8 55 514 515 516 517 518 519 520) SAP=(3 55 506 Al) - M V30 SAP=(3 514 56 Br) XBONDS=(2 54 55) LABEL=Leu ESTATE=E CLASS=AA M V30 55 SUP 0 ATOMS=(9 56 521 522 523 524 525 526 527 528) SAP=(3 56 514 - M V30 Al) SAP=(3 521 57 Br) XBONDS=(2 55 56) LABEL=Lys ESTATE=E CLASS=AA M V30 56 SUP 0 ATOMS=(10 57 529 530 531 532 533 534 535 536 537) SAP=(3 57 - M V30 521 Al) SAP=(3 529 58 Br) XBONDS=(2 56 57) LABEL=His ESTATE=E CLASS=AA M V30 57 SUP 0 ATOMS=(8 58 538 539 540 541 542 543 544) SAP=(3 58 529 Al) - M V30 SAP=(3 538 59 Br) XBONDS=(2 57 58) LABEL=Leu ESTATE=E CLASS=AA M V30 58 SUP 0 ATOMS=(9 59 545 546 547 548 549 550 551 552) SAP=(3 59 538 - M V30 Al) SAP=(3 545 60 Br) XBONDS=(2 58 59) LABEL=Gln ESTATE=E CLASS=AA M V30 59 SUP 0 ATOMS=(6 60 553 554 555 556 557) SAP=(3 60 545 Al) SAP=(3 553 - M V30 61 Br) SAP=(3 554 886 Cx) XBONDS=(3 59 60 136) LABEL=Cys ESTATE=E - M V30 CLASS=AA M V30 60 SUP 0 ATOMS=(8 61 558 559 560 561 562 563 564) SAP=(3 61 553 Al) - M V30 SAP=(3 558 62 Br) XBONDS=(2 60 61) LABEL=Leu ESTATE=E CLASS=AA M V30 61 SUP 0 ATOMS=(9 62 565 566 567 568 569 570 571 572) SAP=(3 62 558 - M V30 Al) SAP=(3 565 63 Br) XBONDS=(2 61 62) LABEL=Glu ESTATE=E CLASS=AA M V30 62 SUP 0 ATOMS=(9 63 573 574 575 576 577 578 579 580) SAP=(3 63 565 - M V30 Al) SAP=(3 573 64 Br) XBONDS=(2 62 63) LABEL=Glu ESTATE=E CLASS=AA M V30 63 SUP 0 ATOMS=(9 64 581 582 583 584 585 586 587 588) SAP=(3 64 573 - M V30 Al) SAP=(3 581 65 Br) XBONDS=(2 63 64) LABEL=Glu ESTATE=E CLASS=AA M V30 64 SUP 0 ATOMS=(8 65 589 590 591 592 593 594 595) SAP=(3 65 581 Al) - M V30 SAP=(3 589 66 Br) XBONDS=(2 64 65) LABEL=Leu ESTATE=E CLASS=AA M V30 65 SUP 0 ATOMS=(9 66 596 597 598 599 600 601 602 603) SAP=(3 66 589 - M V30 Al) SAP=(3 596 67 Br) XBONDS=(2 65 66) LABEL=Lys ESTATE=E CLASS=AA M V30 66 SUP 0 ATOMS=(7 67 604 605 606 607 608 609) SAP=(3 67 596 Al) SAP=(3 - M V30 604 68 Br) XBONDS=(2 66 67) LABEL=Pro ESTATE=E CLASS=AA M V30 67 SUP 0 ATOMS=(8 68 610 611 612 613 614 615 616) SAP=(3 68 604 Al) - M V30 SAP=(3 610 69 Br) XBONDS=(2 67 68) LABEL=Leu ESTATE=E CLASS=AA M V30 68 SUP 0 ATOMS=(9 69 617 618 619 620 621 622 623 624) SAP=(3 69 610 - M V30 Al) SAP=(3 617 70 Br) XBONDS=(2 68 69) LABEL=Glu ESTATE=E CLASS=AA M V30 69 SUP 0 ATOMS=(9 70 625 626 627 628 629 630 631 632) SAP=(3 70 617 - M V30 Al) SAP=(3 625 71 Br) XBONDS=(2 69 70) LABEL=Glu ESTATE=E CLASS=AA M V30 70 SUP 0 ATOMS=(7 71 633 634 635 636 637 638) SAP=(3 71 625 Al) SAP=(3 - M V30 633 72 Br) XBONDS=(2 70 71) LABEL=Val ESTATE=E CLASS=AA M V30 71 SUP 0 ATOMS=(8 72 639 640 641 642 643 644 645) SAP=(3 72 633 Al) - M V30 SAP=(3 639 73 Br) XBONDS=(2 71 72) LABEL=Leu ESTATE=E CLASS=AA M V30 72 SUP 0 ATOMS=(8 73 646 647 648 649 650 651 652) SAP=(3 73 639 Al) - M V30 SAP=(3 646 74 Br) XBONDS=(2 72 73) LABEL=Asn ESTATE=E CLASS=AA M V30 73 SUP 0 ATOMS=(8 74 653 654 655 656 657 658 659) SAP=(3 74 646 Al) - M V30 SAP=(3 653 75 Br) XBONDS=(2 73 74) LABEL=Leu ESTATE=E CLASS=AA M V30 74 SUP 0 ATOMS=(5 75 660 661 662 663) SAP=(3 75 653 Al) SAP=(3 660 76 - M V30 Br) XBONDS=(2 74 75) LABEL=Ala ESTATE=E CLASS=AA M V30 75 SUP 0 ATOMS=(9 76 664 665 666 667 668 669 670 671) SAP=(3 76 660 - M V30 Al) SAP=(3 664 77 Br) XBONDS=(2 75 76) LABEL=Gln ESTATE=E CLASS=AA M V30 76 SUP 0 ATOMS=(6 77 672 673 674 675 676) SAP=(3 77 664 Al) SAP=(3 672 - M V30 78 Br) XBONDS=(2 76 77) LABEL=Ser ESTATE=E CLASS=AA M V30 77 SUP 0 ATOMS=(9 78 677 678 679 680 681 682 683 684) SAP=(3 78 672 - M V30 Al) SAP=(3 677 79 Br) XBONDS=(2 77 78) LABEL=Lys ESTATE=E CLASS=AA M V30 78 SUP 0 ATOMS=(8 79 685 686 687 688 689 690 691) SAP=(3 79 677 Al) - M V30 SAP=(3 685 80 Br) XBONDS=(2 78 79) LABEL=Asn ESTATE=E CLASS=AA M V30 79 SUP 0 ATOMS=(11 80 692 693 694 695 696 697 698 699 700 701) SAP=(3 - M V30 80 685 Al) SAP=(3 692 81 Br) XBONDS=(2 79 80) LABEL=Phe ESTATE=E - M V30 CLASS=AA M V30 80 SUP 0 ATOMS=(10 81 702 703 704 705 706 707 708 709 710) SAP=(3 81 - M V30 692 Al) SAP=(3 702 82 Br) XBONDS=(2 80 81) LABEL=His ESTATE=E CLASS=AA M V30 81 SUP 0 ATOMS=(8 82 711 712 713 714 715 716 717) SAP=(3 82 702 Al) - M V30 SAP=(3 711 83 Br) XBONDS=(2 81 82) LABEL=Leu ESTATE=E CLASS=AA M V30 82 SUP 0 ATOMS=(11 83 718 719 720 721 722 723 724 725 726 727) SAP=(3 - M V30 83 711 Al) SAP=(3 718 84 Br) XBONDS=(2 82 83) LABEL=Arg ESTATE=E - M V30 CLASS=AA M V30 83 SUP 0 ATOMS=(7 84 728 729 730 731 732 733) SAP=(3 84 718 Al) SAP=(3 - M V30 728 85 Br) XBONDS=(2 83 84) LABEL=Pro ESTATE=E CLASS=AA M V30 84 SUP 0 ATOMS=(11 85 734 735 736 737 738 739 740 741 742 743) SAP=(3 - M V30 85 728 Al) SAP=(3 734 86 Br) XBONDS=(2 84 85) LABEL=Arg ESTATE=E - M V30 CLASS=AA M V30 85 SUP 0 ATOMS=(8 86 744 745 746 747 748 749 750) SAP=(3 86 734 Al) - M V30 SAP=(3 744 87 Br) XBONDS=(2 85 86) LABEL=Asp ESTATE=E CLASS=AA M V30 86 SUP 0 ATOMS=(8 87 751 752 753 754 755 756 757) SAP=(3 87 744 Al) - M V30 SAP=(3 751 88 Br) XBONDS=(2 86 87) LABEL=Leu ESTATE=E CLASS=AA M V30 87 SUP 0 ATOMS=(8 88 758 759 760 761 762 763 764) SAP=(3 88 751 Al) - M V30 SAP=(3 758 89 Br) XBONDS=(2 87 88) LABEL=Ile ESTATE=E CLASS=AA M V30 88 SUP 0 ATOMS=(6 89 765 766 767 768 769) SAP=(3 89 758 Al) SAP=(3 765 - M V30 90 Br) XBONDS=(2 88 89) LABEL=Ser ESTATE=E CLASS=AA M V30 89 SUP 0 ATOMS=(8 90 770 771 772 773 774 775 776) SAP=(3 90 765 Al) - M V30 SAP=(3 770 91 Br) XBONDS=(2 89 90) LABEL=Asn ESTATE=E CLASS=AA M V30 90 SUP 0 ATOMS=(8 91 777 778 779 780 781 782 783) SAP=(3 91 770 Al) - M V30 SAP=(3 777 92 Br) XBONDS=(2 90 91) LABEL=Ile ESTATE=E CLASS=AA M V30 91 SUP 0 ATOMS=(8 92 784 785 786 787 788 789 790) SAP=(3 92 777 Al) - M V30 SAP=(3 784 93 Br) XBONDS=(2 91 92) LABEL=Asn ESTATE=E CLASS=AA M V30 92 SUP 0 ATOMS=(7 93 791 792 793 794 795 796) SAP=(3 93 784 Al) SAP=(3 - M V30 791 94 Br) XBONDS=(2 92 93) LABEL=Val ESTATE=E CLASS=AA M V30 93 SUP 0 ATOMS=(8 94 797 798 799 800 801 802 803) SAP=(3 94 791 Al) - M V30 SAP=(3 797 95 Br) XBONDS=(2 93 94) LABEL=Ile ESTATE=E CLASS=AA M V30 94 SUP 0 ATOMS=(7 95 804 805 806 807 808 809) SAP=(3 95 797 Al) SAP=(3 - M V30 804 96 Br) XBONDS=(2 94 95) LABEL=Val ESTATE=E CLASS=AA M V30 95 SUP 0 ATOMS=(8 96 810 811 812 813 814 815 816) SAP=(3 96 804 Al) - M V30 SAP=(3 810 97 Br) XBONDS=(2 95 96) LABEL=Leu ESTATE=E CLASS=AA M V30 96 SUP 0 ATOMS=(9 97 817 818 819 820 821 822 823 824) SAP=(3 97 810 - M V30 Al) SAP=(3 817 98 Br) XBONDS=(2 96 97) LABEL=Glu ESTATE=E CLASS=AA M V30 97 SUP 0 ATOMS=(8 98 825 826 827 828 829 830 831) SAP=(3 98 817 Al) - M V30 SAP=(3 825 99 Br) XBONDS=(2 97 98) LABEL=Leu ESTATE=E CLASS=AA M V30 98 SUP 0 ATOMS=(9 99 832 833 834 835 836 837 838 839) SAP=(3 99 825 - M V30 Al) SAP=(3 832 100 Br) XBONDS=(2 98 99) LABEL=Lys ESTATE=E CLASS=AA M V30 99 SUP 0 ATOMS=(4 100 840 841 842) SAP=(3 100 832 Al) SAP=(3 840 101 - M V30 Br) XBONDS=(2 99 100) LABEL=Gly ESTATE=E CLASS=AA M V30 100 SUP 0 ATOMS=(6 101 843 844 845 846 847) SAP=(3 101 840 Al) SAP=(3 - M V30 843 102 Br) XBONDS=(2 100 101) LABEL=Ser ESTATE=E CLASS=AA M V30 101 SUP 0 ATOMS=(9 102 848 849 850 851 852 853 854 855) SAP=(3 102 843 - M V30 Al) SAP=(3 848 103 Br) XBONDS=(2 101 102) LABEL=Glu ESTATE=E CLASS=AA M V30 102 SUP 0 ATOMS=(7 103 856 857 858 859 860 861) SAP=(3 103 848 Al) - M V30 SAP=(3 856 104 Br) XBONDS=(2 102 103) LABEL=Thr ESTATE=E CLASS=AA M V30 103 SUP 0 ATOMS=(7 104 862 863 864 865 866 867) SAP=(3 104 856 Al) - M V30 SAP=(3 862 105 Br) XBONDS=(2 103 104) LABEL=Thr ESTATE=E CLASS=AA M V30 104 SUP 0 ATOMS=(11 105 868 869 870 871 872 873 874 875 876 877) - M V30 SAP=(3 105 862 Al) SAP=(3 868 106 Br) XBONDS=(2 104 105) LABEL=Phe - M V30 ESTATE=E CLASS=AA M V30 105 SUP 0 ATOMS=(8 106 878 879 880 881 882 883 884) SAP=(3 106 868 Al) - M V30 SAP=(3 878 107 Br) XBONDS=(2 105 106) LABEL=Met ESTATE=E CLASS=AA M V30 106 SUP 0 ATOMS=(6 107 885 886 887 888 889) SAP=(3 107 878 Al) SAP=(3 - M V30 885 108 Br) SAP=(3 886 554 Cx) XBONDS=(3 106 107 136) LABEL=Cys - M V30 ESTATE=E CLASS=AA M V30 107 SUP 0 ATOMS=(9 108 890 891 892 893 894 895 896 897) SAP=(3 108 885 - M V30 Al) SAP=(3 890 109 Br) XBONDS=(2 107 108) LABEL=Glu ESTATE=E CLASS=AA M V30 108 SUP 0 ATOMS=(12 109 898 899 900 901 902 903 904 905 906 907 908) - M V30 SAP=(3 109 890 Al) SAP=(3 898 110 Br) XBONDS=(2 108 109) LABEL=Tyr - M V30 ESTATE=E CLASS=AA M V30 109 SUP 0 ATOMS=(5 110 909 910 911 912) SAP=(3 110 898 Al) SAP=(3 909 - M V30 111 Br) XBONDS=(2 109 110) LABEL=Ala ESTATE=E CLASS=AA M V30 110 SUP 0 ATOMS=(8 111 913 914 915 916 917 918 919) SAP=(3 111 909 Al) - M V30 SAP=(3 913 112 Br) XBONDS=(2 110 111) LABEL=Asp ESTATE=E CLASS=AA M V30 111 SUP 0 ATOMS=(9 112 920 921 922 923 924 925 926 927) SAP=(3 112 913 - M V30 Al) SAP=(3 920 113 Br) XBONDS=(2 111 112) LABEL=Glu ESTATE=E CLASS=AA M V30 112 SUP 0 ATOMS=(7 113 928 929 930 931 932 933) SAP=(3 113 920 Al) - M V30 SAP=(3 928 114 Br) XBONDS=(2 112 113) LABEL=Thr ESTATE=E CLASS=AA M V30 113 SUP 0 ATOMS=(5 114 934 935 936 937) SAP=(3 114 928 Al) SAP=(3 934 - M V30 115 Br) XBONDS=(2 113 114) LABEL=Ala ESTATE=E CLASS=AA M V30 114 SUP 0 ATOMS=(7 115 938 939 940 941 942 943) SAP=(3 115 934 Al) - M V30 SAP=(3 938 116 Br) XBONDS=(2 114 115) LABEL=Thr ESTATE=E CLASS=AA M V30 115 SUP 0 ATOMS=(8 116 944 945 946 947 948 949 950) SAP=(3 116 938 Al) - M V30 SAP=(3 944 117 Br) XBONDS=(2 115 116) LABEL=Ile ESTATE=E CLASS=AA M V30 116 SUP 0 ATOMS=(7 117 951 952 953 954 955 956) SAP=(3 117 944 Al) - M V30 SAP=(3 951 118 Br) XBONDS=(2 116 117) LABEL=Val ESTATE=E CLASS=AA M V30 117 SUP 0 ATOMS=(9 118 957 958 959 960 961 962 963 964) SAP=(3 118 951 - M V30 Al) SAP=(3 957 119 Br) XBONDS=(2 117 118) LABEL=Glu ESTATE=E CLASS=AA M V30 118 SUP 0 ATOMS=(11 119 965 966 967 968 969 970 971 972 973 974) - M V30 SAP=(3 119 957 Al) SAP=(3 965 120 Br) XBONDS=(2 118 119) LABEL=Phe - M V30 ESTATE=E CLASS=AA M V30 119 SUP 0 ATOMS=(8 120 975 976 977 978 979 980 981) SAP=(3 120 965 Al) - M V30 SAP=(3 975 121 Br) XBONDS=(2 119 120) LABEL=Leu ESTATE=E CLASS=AA M V30 120 SUP 0 ATOMS=(8 121 982 983 984 985 986 987 988) SAP=(3 121 975 Al) - M V30 SAP=(3 982 122 Br) XBONDS=(2 120 121) LABEL=Asn ESTATE=E CLASS=AA M V30 121 SUP 0 ATOMS=(11 122 989 990 991 992 993 994 995 996 997 998) - M V30 SAP=(3 122 982 Al) SAP=(3 989 123 Br) XBONDS=(2 121 122) LABEL=Arg - M V30 ESTATE=E CLASS=AA M V30 122 SUP 0 ATOMS=(14 123 999 1000 1001 1002 1003 1004 1005 1006 1007 - M V30 1008 1009 1010 1011) SAP=(3 123 989 Al) SAP=(3 999 124 Br) XBONDS=(2 - M V30 122 123) LABEL=Trp ESTATE=E CLASS=AA M V30 123 SUP 0 ATOMS=(8 124 1012 1013 1014 1015 1016 1017 1018) SAP=(3 124 - M V30 999 Al) SAP=(3 1012 125 Br) XBONDS=(2 123 124) LABEL=Ile ESTATE=E - M V30 CLASS=AA M V30 124 SUP 0 ATOMS=(7 125 1019 1020 1021 1022 1023 1024) SAP=(3 125 1012 - M V30 Al) SAP=(3 1019 126 Br) XBONDS=(2 124 125) LABEL=Thr ESTATE=E CLASS=AA M V30 125 SUP 0 ATOMS=(11 126 1025 1026 1027 1028 1029 1030 1031 1032 1033 - M V30 1034) SAP=(3 126 1019 Al) SAP=(3 1025 127 Br) XBONDS=(2 125 126) - M V30 LABEL=Phe ESTATE=E CLASS=AA M V30 126 SUP 0 ATOMS=(6 127 1035 1036 1037 1038 1039) SAP=(3 127 1025 Al) - M V30 SAP=(3 1035 128 Br) XBONDS=(2 126 127) LABEL=Cys ESTATE=E CLASS=AA M V30 127 SUP 0 ATOMS=(9 128 1040 1041 1042 1043 1044 1045 1046 1047) SAP=(3 - M V30 128 1035 Al) SAP=(3 1040 129 Br) XBONDS=(2 127 128) LABEL=Gln ESTATE=E - M V30 CLASS=AA M V30 128 SUP 0 ATOMS=(6 129 1048 1049 1050 1051 1052) SAP=(3 129 1040 Al) - M V30 SAP=(3 1048 130 Br) XBONDS=(2 128 129) LABEL=Ser ESTATE=E CLASS=AA M V30 129 SUP 0 ATOMS=(8 130 1053 1054 1055 1056 1057 1058 1059) SAP=(3 130 - M V30 1048 Al) SAP=(3 1053 131 Br) XBONDS=(2 129 130) LABEL=Ile ESTATE=E - M V30 CLASS=AA M V30 130 SUP 0 ATOMS=(8 131 1060 1061 1062 1063 1064 1065 1066) SAP=(3 131 - M V30 1053 Al) SAP=(3 1060 132 Br) XBONDS=(2 130 131) LABEL=Ile ESTATE=E - M V30 CLASS=AA M V30 131 SUP 0 ATOMS=(6 132 1067 1068 1069 1070 1071) SAP=(3 132 1060 Al) - M V30 SAP=(3 1067 133 Br) XBONDS=(2 131 132) LABEL=Ser ESTATE=E CLASS=AA M V30 132 SUP 0 ATOMS=(7 133 1072 1073 1074 1075 1076 1077) SAP=(3 133 1067 - M V30 Al) SAP=(3 1072 134 Br) XBONDS=(2 132 133) LABEL=Thr ESTATE=E CLASS=AA M V30 133 SUP 0 ATOMS=(8 134 1078 1079 1080 1081 1082 1083 1084) SAP=(3 134 - M V30 1072 Al) SAP=(3 1078 135 Br) XBONDS=(2 133 134) LABEL=Leu ESTATE=E - M V30 CLASS=AA M V30 134 SUP 0 ATOMS=(7 135 1085 1086 1087 1088 1089 1090) SAP=(3 135 1078 - M V30 Al) SAP=(3 1085 136 Br) XBONDS=(2 134 135) LABEL=Thr ESTATE=E CLASS=AA M V30 END SGROUP M V30 END CTAB M END " a recombinant IL-2 product having a methionine added at the N-terminal. f NA 3904 C59H89N19O13S 1304.54 4186 -3.47 -4.56 130308-48-4 516.22 3 icatibant 4 -tibant " -INDIGO-08151712082D 97103 0 0 0 0 0 0 0 0999 V2000 7.1026 7.2252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8985 5.5879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9231 -2.2570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2269 6.6222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4080 2.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7076 7.8519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8317 2.8623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5206 7.0484 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7016 3.1666 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.8506 7.1623 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6692 7.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5296 7.9223 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0273 8.5802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1670 7.7182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8460 8.4782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7107 4.0405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2254 1.5683 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8887 3.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2958 0.7464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0316 3.2805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0444 5.4502 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7838 -2.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2658 -0.6695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1147 4.6282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5732 -1.9663 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4681 5.5720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8095 -0.8714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7210 5.9221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5385 4.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8618 4.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7314 -3.8464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1310 8.6446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8918 5.6939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1448 6.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9622 4.8719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2855 4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2973 5.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8917 -4.1582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9021 2.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4784 1.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1954 0.1525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5891 -1.1414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4318 -4.7819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0903 6.3729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6492 1.6902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0128 -1.0195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6585 5.9088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7605 6.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6206 5.3283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3168 -1.5301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4870 -1.5134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3118 -1.5293 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2405 6.0856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6846 7.4020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9246 7.0810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2667 7.5788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5066 7.2578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8487 7.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0887 7.4346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9508 8.5742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3426 6.9043 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4805 5.7647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4380 4.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2555 2.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3258 2.1622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5084 3.3342 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6910 4.5063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2311 -2.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1290 -3.2826 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4067 -3.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5626 -4.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3813 -4.5935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9911 -2.1430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5415 -3.6905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8115 -5.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0014 -5.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7314 -6.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9212 -6.1851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6512 -6.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1913 -7.5883 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8410 -7.1205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0816 -4.3141 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8115 -2.9110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5922 -5.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1323 -5.7173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9424 -5.5614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.4825 -6.1851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2926 -6.0292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2124 -6.9646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5120 -3.8464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2419 -4.6260 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.3221 -3.6905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7820 -5.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1618 -5.5614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6191 0.2744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6895 -0.5476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8721 0.6245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48 1 1 0 0 0 0 52 3 1 1 0 0 0 4 8 1 0 0 0 0 37 4 1 0 0 0 0 4 10 1 0 0 0 0 5 9 1 0 0 0 0 40 5 1 0 0 0 0 5 20 2 0 0 0 0 12 6 1 0 0 0 0 6 8 1 0 0 0 0 39 7 1 0 0 0 0 63 24 1 0 0 0 0 8 48 1 6 0 0 0 9 18 1 0 0 0 0 10 44 1 1 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 12 32 1 1 0 0 0 12 13 1 0 0 0 0 15 13 1 0 0 0 0 14 15 1 0 0 0 0 18 16 2 0 0 0 0 16 20 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 1 0 0 0 19 17 1 0 0 0 0 23 46 1 0 0 0 0 21 37 1 1 0 0 0 21 28 1 0 0 0 0 24 21 1 0 0 0 0 25 22 1 0 0 0 0 22 52 1 0 0 0 0 42 23 1 1 0 0 0 23 41 2 0 0 0 0 95 19 1 0 0 0 0 24 30 1 0 0 0 0 25 42 1 0 0 0 0 43 38 1 0 0 0 0 26 34 1 0 0 0 0 28 26 1 0 0 0 0 29 26 2 0 0 0 0 52 27 1 0 0 0 0 27 42 1 0 0 0 0 29 36 1 0 0 0 0 29 30 1 0 0 0 0 74 31 1 0 0 0 0 33 35 1 0 0 0 0 34 33 2 0 0 0 0 35 36 2 0 0 0 0 37 49 2 0 0 0 0 68 25 1 0 0 0 0 39 45 2 0 0 0 0 42 50 1 6 0 0 0 48 47 2 0 0 0 0 52 51 1 6 0 0 0 53 2 1 0 0 0 0 61 1 1 6 0 0 0 61 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 58 60 2 0 0 0 0 61 53 1 0 0 0 0 53 62 2 0 0 0 0 66 7 1 6 0 0 0 66 64 1 0 0 0 0 64 65 1 0 0 0 0 66 63 1 0 0 0 0 63 67 2 0 0 0 0 73 68 2 0 0 0 0 69 68 1 1 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 31 1 0 0 0 0 69 31 1 0 0 0 0 82 38 1 1 0 0 0 82 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 79 81 2 0 0 0 0 82 74 1 0 0 0 0 74 83 2 0 0 0 0 92 90 1 0 0 0 0 91 90 1 6 0 0 0 91 93 1 0 0 0 0 93 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 87 89 2 0 0 0 0 91 43 1 0 0 0 0 43 94 2 0 0 0 0 46 96 1 0 0 0 0 96 95 1 0 0 0 0 95 97 2 0 0 0 0 M END " a potent bradykinin (B2) receptor antagonist; WIN 65365 is an L-Tic(7) stereoisomer f 10 36 13 0 0 13 30 NA 32 18 InChI=1S/C59H89N19O13S/c60-37(14-5-19-67-57(61)62)48(82)72-38(15-6-20-68-58(63)64)52(86)75-22-8-18-43(75)54(88)77-30-35(80)26-44(77)50(84)70-28-47(81)71-40(27-36-13-9-23-92-36)49(83)74-41(31-79)53(87)76-29-34-12-2-1-10-32(34)24-46(76)55(89)78-42-17-4-3-11-33(42)25-45(78)51(85)73-39(56(90)91)16-7-21-69-59(65)66/h1-2,9-10,12-13,23,33,35,37-46,79-80H,3-8,11,14-22,24-31,60H2,(H,70,84)(H,71,81)(H,72,82)(H,73,85)(H,74,83)(H,90,91)(H4,61,62,67)(H4,63,64,68)(H4,65,66,69)/t33-,35+,37+,38-,39-,40-,41-,42-,43-,44-,45-,46+/m0/s1 N[C@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N[C@@H](CC1=CC=CS1)C(=O)N[C@@H](CO)C(=O)N1CC2=C(C[C@@H]1C(=O)N1[C@H]3CCCC[C@H]3C[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(O)=O)C=CC=C2 57 4 QURWXBZNHXJZBE-SKXRKSCCSA-N 3905 C21H22Cl2FN5O 450.34 4187 4.34 -4.87 877399-52-5 77.99 0 crizotinib 2 -tinib " -INDIGO-08151712082D 31 34 0 0 0 0 0 0 0 0999 V2000 1.0380 2.0854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3235 1.6729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3235 0.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0380 0.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7524 0.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7524 1.6729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3910 0.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4669 0.4354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4669 2.0854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1814 0.8479 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8958 0.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8959 -0.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6103 -0.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3248 -0.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3248 0.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6103 0.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6103 1.6729 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1814 -0.8021 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0393 0.8479 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7689 1.5623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5939 1.5623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1447 0.7709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6967 0.1579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2842 -0.5566 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4772 -0.3851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6197 -1.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4402 -1.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7758 -2.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2909 -2.8177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4704 -2.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1348 -1.9777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 12 18 1 0 0 0 0 15 19 1 0 0 0 0 10 20 1 1 0 0 0 10 21 1 6 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 7 22 1 0 0 0 0 7 25 2 0 0 0 0 24 26 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 26 27 1 0 0 0 0 26 31 1 0 0 0 0 M END " Crizotinib is an inhibitor of receptor tyrosine kinases including ALK, Hepatocyte Growth Factor Receptor (HGFR, c-Met), ROS1 (c-ros), and Recepteur d'Origine Nantais (RON). Translocations can affect the ALK gene resulting in the expression of oncogenic fusion proteins. The formation of ALK fusion proteins results in activation and dysregulation of the gene's expression and signaling which can contribute to increased cell proliferation and survival in tumors expressing these proteins. Crizotinib demonstrated concentration-dependent inhibition of ALK, ROS1, and c-Met phosphorylation in cell-based assays using tumor cell lines and demonstrated antitumor activity in mice bearing tumor xenografts that expressed echinoderm microtubule-associated protein-like 4 (EML4)- or nucleophosmin (NPM)-ALK fusion proteins or c-Met. f 14 7 0 0 3 0 5 NA 6 2 InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1 C[C@@H](OC1=C(N)N=CC(=C1)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl 21 1 KTEIFNKAUNYNJU-GFCCVEGCSA-N ONP 880 C13H12N2O3 244.25 3810 1.41 -2.62 115-43-5 75.27 0 phenallymal " -INDIGO-08151712092D 18 19 0 0 0 0 0 0 0 0999 V2000 0.0000 -3.4719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7206 -3.8711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4350 -3.4596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 9 14 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 2 0 0 0 0 15 18 2 0 0 0 0 16 18 1 0 0 0 0 M END " f 6 2 5 0 0 3 3 NA 5 2 InChI=1S/C13H12N2O3/c1-2-8-13(9-6-4-3-5-7-9)10(16)14-12(18)15-11(13)17/h2-7H,1,8H2,(H2,14,15,16,17,18) C=CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1 16 WOIGZSBYKGQJGL-UHFFFAOYSA-N 3907 C7H9NO2 139.154 4188 -0.9 0.29 30652-11-0 40.54 0 deferiprone 4 " -INDIGO-08151712082D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.2240 1.0607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4905 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4905 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2240 -0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9384 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9384 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2240 -1.4143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6529 -0.5893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6529 1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2240 1.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 1 10 1 0 0 0 0 M END " a chelating agent with an affinity for ferric ion (iron III) indicated for the treatment of patients with transfusional iron overload due to thalassemia syndromes f 0 2 5 0 0 1 0 NA 3 1 InChI=1S/C7H9NO2/c1-5-7(10)6(9)3-4-8(5)2/h3-4,10H,1-2H3 CN1C=CC(=O)C(O)=C1C 7 4 TZXKOCQBRNJULO-UHFFFAOYSA-N OFP 5795 K2O4S 174.25 5485 -2.17 7778-80-5 80.26 0 potassium sulfate " -INDIGO-04012211542D 7 4 0 0 0 0 0 0 0 0999 V2000 0.8250 -1.6500 0.0000 K 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 1.6500 0.0000 K 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 2 0 0 0 0 M CHG 4 1 1 2 1 3 -1 5 -1 M END " Potassium sulfate is used to cleanse the colon (bowel) before colonoscopy in combination with sodium sulfate and magnesium sulfate. f 0 0 0 0 0 0 0 NA 4 0 InChI=1S/2K.H2O4S/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2 [K+].[K+].[O-]S([O-])(=O)=O 2 OTYBMLCTZGSZBG-UHFFFAOYSA-L OFP 3 H2O2 34.014 3281 7722-84-1 40.46 hydrogen peroxide 193 " -INDIGO-08151712082D 2 1 0 0 0 0 0 0 0 0999 V2000 0.8250 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 M END " A strong oxidizing agent used in aqueous solution as a ripening agent, bleach, and topical anti-infective. It is relatively unstable and solutions deteriorate over time unless stabilized by the addition of acetanilide or similar organic materials. f 0 0 0 0 0 0 0 NA 2 2 InChI=1S/H2O2/c1-2/h1-2H OO 0 188 MHAJPDPJQMAIIY-UHFFFAOYSA-N 5796 C13H14N8O2 314.309 5486 -0.48 -1.74 1154028-82-6 101.3 0 molidustat -dustat " -INDIGO-04012211542D 23 26 0 0 0 0 0 0 0 0999 V2000 0.6078 4.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1067 4.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1067 5.5902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6078 6.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3222 5.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3222 4.7652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 4.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 4.7652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 4.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 3.5277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 3.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 3.5277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 2.2902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4186 1.8053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2032 2.0602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1637 1.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3387 1.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0837 1.8053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6486 0.3532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4736 0.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7285 -0.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.9163 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3937 -0.4314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 19 23 4 0 0 0 0 M END " Molidustat (BAY 85–3934) is a novel, orally bioavailable HIF-PH inhibitor that mimics hypoxia by stabilizing HIF-a subunits. Molidustat inhibits HIF-PH, allowing the accumulation of HIF, which then translocates to the nucleus where it activates the transcription of erythropoietin (EPO) and other hypoxia-inducible genes, thereby increasing endogenous EPO levels and formation of the red blood cell. f 6 4 3 0 0 1 3 NA 10 1 InChI=1S/C13H14N8O2/c22-13-10(20-2-1-16-18-20)8-17-21(13)12-7-11(14-9-15-12)19-3-5-23-6-4-19/h1-2,7-9,17H,3-6H2 C1COCCN1C2=NC=NC(=C2)N3C(=O)C(=CN3)N4C=CN=N4 24 IJMBOKOTALXLKS-UHFFFAOYSA-N 5797 C31H42N6O3 546.716 5487 2.8 -4.72 861998-00-7 114.77 1 anamorelin -morelin " -INDIGO-04012211542D 40 43 0 0 1 0 0 0 0 0999 V2000 4.4088 -2.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6018 -3.0331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7733 -3.8401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7948 -3.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5399 -3.9893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2428 -2.5916 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4358 -2.7631 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8838 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1809 -3.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7329 -4.1608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3739 -3.7192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1781 -3.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9851 -3.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2400 -4.0623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6880 -4.6754 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1190 -4.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2815 -5.2485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0745 -5.0211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6680 -5.5942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4610 -5.3668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6606 -4.5663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0671 -3.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2741 -4.2206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5447 -5.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2305 -5.7700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1767 -6.0182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9520 -5.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0335 -6.8306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6655 -7.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2582 -7.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4303 -2.2262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 7 6 1 1 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 12 17 4 0 0 0 0 9 17 4 0 0 0 0 7 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 20 25 1 0 0 0 0 24 26 1 6 0 0 0 26 27 1 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 27 32 4 0 0 0 0 24 33 1 1 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 2 40 1 0 0 0 0 M STY 1 1 DAT M SLB 1 1 1 M SAL 1 1 11 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DA ALL 1 1 M SED 1 IMPL_H1 M END " Anamorelin is a potent and selective novel ghrelin receptor agonist that mimics the N-terminal active core of ghrelin. ANAM stimulates neuroendocrine responses and can induce rapid positive effects on appetite and metabolism, which can lead to an increase in body weight and lean body mass. f 14 14 3 0 0 3 9 NA 9 3 InChI=1S/C31H42N6O3/c1-30(2,32)28(39)34-26(18-23-20-33-25-15-10-9-14-24(23)25)27(38)37-17-11-16-31(21-37,29(40)36(5)35(3)4)19-22-12-7-6-8-13-22/h6-10,12-15,20,26,33H,11,16-19,21,32H2,1-5H3,(H,34,39)/t26-,31-/m1/s1 CC(C)(C(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)N3CCC[C@](C3)(CC4=CC=CC=C4)C(=O)N(C)N(C)C)N 25 VQPFSIRUEPQQPP-MXBOTTGLSA-N 3908 C27H40O4 428.613 4189 5.99 -5.69 630-56-8 60.44 1 hydroxyprogesterone caproate 17 -gest- " -INDIGO-08151712082D 34 37 0 0 0 0 0 0 0 0999 V2000 -6.3938 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1082 -0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1082 -1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3938 -1.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6793 -1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6793 -0.5893 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9648 -0.1768 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9648 -1.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2504 -1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2504 -0.5893 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2504 1.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9648 0.6483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5359 0.6483 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7657 0.9439 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5359 -0.1768 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6958 -0.3891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2465 0.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8227 -1.8268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6793 0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2504 0.2357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5359 1.4733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7657 1.7689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4802 2.1814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0512 2.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9688 1.1574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2543 0.7449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2543 -0.0801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5399 1.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1746 0.7449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8891 1.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6036 0.7449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3180 1.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5359 -1.0018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9648 -1.0018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 5 8 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 15 1 0 0 0 0 7 10 1 0 0 0 0 12 7 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 14 13 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 14 17 1 0 0 0 0 13 15 1 0 0 0 0 3 18 2 0 0 0 0 6 19 1 1 0 0 0 10 20 1 1 0 0 0 13 21 1 1 0 0 0 14 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 14 25 1 6 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 15 33 1 6 0 0 0 7 34 1 6 0 0 0 M END " Hydroxyprogesterone derivative that acts as a PROGESTIN and is used to reduce the risk of recurrent MISCARRIAGE and of PREMATURE BIRTH. It is also used in combination with ESTROGEN in the management of MENSTRUATION DISORDERS. f 0 22 5 0 0 3 7 NA 4 0 InChI=1S/C27H40O4/c1-5-6-7-8-24(30)31-27(18(2)28)16-13-23-21-10-9-19-17-20(29)11-14-25(19,3)22(21)12-15-26(23,27)4/h17,21-23H,5-16H2,1-4H3/t21-,22+,23+,25+,26+,27+/m1/s1 CCCCCC(=O)O[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)=O 24 14 DOMWKUIIPQCAJU-LJHIYBGHSA-N OFP 4982 C256H381N65O76S6 5777.6 5191 12584-58-6 2278.84 insulin pork a neutral, buffered solution of pork insulin f NA 1 NO 30.006 1948 0.74 10102-43-9 34.14 nitric oxide 6 " -INDIGO-08151712082D 2 1 0 0 0 0 0 0 0 0999 V2000 0.8250 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 M RAD 1 1 2 M END " A free radical gas produced endogenously by a variety of mammalian cells, synthesized from ARGININE by NITRIC OXIDE SYNTHASE. Nitric oxide is one of the ENDOTHELIUM-DEPENDENT RELAXING FACTORS released by the vascular endothelium and mediates VASODILATION. It also inhibits platelet aggregation, induces disaggregation of aggregated platelets, and inhibits platelet adhesion to the vascular endothelium. Nitric oxide activates cytosolic GUANYLATE CYCLASE and thus elevates intracellular levels of CYCLIC GMP. It has been shown to have in vitro activity against severe acute res-piratory syndrome corona-virus (SARS-CoV-1) but evidence supporting the use of inhaled nitric oxide in COVID-19 patients is currently limited. f 0 0 0 0 0 0 0 NA 2 0 InChI=1S/NO/c1-2 [N]=O 1 6 MWUXSHHQAYIFBG-UHFFFAOYSA-N 5799 H2O(C30H35Cl2N3O12)a(C14H20NO11)b 5489 1398396-25-2 diclofenac etalhyaluronate sodium " Mrv2114 11222117180D 0 0 0 0 0 999 V3000 M V30 BEGIN CTAB M V30 COUNTS 75 80 2 0 0 M V30 BEGIN ATOM M V30 1 C -1.3552 -0.095 0 0 M V30 2 C -2.8952 -0.095 0 0 M V30 3 C -3.6652 -1.4287 0 0 M V30 4 C -2.8952 -2.7624 0 0 M V30 5 C -1.3552 -2.7624 0 0 M V30 6 C -0.5852 -1.4287 0 0 M V30 7 N -0.5852 -4.0961 0 0 M V30 8 C 0.9548 -4.0961 0 0 M V30 9 C 1.7248 -5.4297 0 0 M V30 10 C 3.2648 -5.4297 0 0 M V30 11 C 4.0348 -4.0961 0 0 M V30 12 C 3.2648 -2.7624 0 0 M V30 13 C 1.7248 -2.7624 0 0 M V30 14 Cl 0.9548 -1.4287 0 0 M V30 15 Cl -3.6653 -4.096 0 0 M V30 16 C 0.9548 -6.7634 0 0 M V30 17 C -0.5852 -6.7634 0 0 M V30 18 O -1.3552 -8.0971 0 0 M V30 19 O -1.3552 -5.4297 0 0 M V30 20 C -0.5852 -9.4308 0 0 M V30 21 C 0.9548 -9.4308 0 0 M V30 22 N 1.7248 -10.7645 0 0 M V30 23 C 3.2648 -10.7645 0 0 M V30 24 C 4.0348 -12.0981 0 0 CFG=2 M V30 25 O 4.0348 -9.4308 0 0 M V30 26 C 3.2648 -13.4318 0 0 CFG=2 M V30 27 C 4.0348 -14.7655 0 0 CFG=1 M V30 28 C 5.5748 -14.7656 0 0 CFG=2 M V30 29 C 6.3448 -13.4319 0 0 CFG=1 M V30 30 O 5.5748 -12.0982 0 0 M V30 31 O 1.7248 -13.4318 0 0 M V30 32 O 6.3448 -16.0992 0 0 M V30 33 O 3.2648 -16.0992 0 0 M V30 34 C -2.1252 -12.0981 0 0 CFG=2 M V30 35 C -2.8952 -13.4318 0 0 CFG=2 M V30 36 C -2.1252 -14.7655 0 0 CFG=1 M V30 37 C -0.5852 -14.7655 0 0 CFG=2 M V30 38 C 0.1848 -13.4318 0 0 CFG=1 M V30 39 O -0.5852 -12.0981 0 0 M V30 40 N 0.1848 -16.0992 0 0 M V30 41 O -2.8952 -16.0992 0 0 M V30 42 C -2.8952 -10.7644 0 0 M V30 43 O -4.4352 -10.7644 0 0 M V30 44 O -4.4352 -13.4318 0 0 M V30 45 C -0.5852 -17.4329 0 0 M V30 46 C 0.1848 -18.7666 0 0 M V30 47 O -2.1252 -17.4329 0 0 M V30 48 O 14.7131 -8.0971 0 0 CHG=-1 M V30 49 C 16.2531 -8.0971 0 0 M V30 50 C 17.0231 -9.4308 0 0 CFG=2 M V30 51 O 17.0231 -6.7635 0 0 M V30 52 C 16.2531 -10.7645 0 0 CFG=2 M V30 53 C 17.0231 -12.0982 0 0 CFG=1 M V30 54 C 18.5631 -12.0982 0 0 CFG=2 M V30 55 C 19.3331 -10.7645 0 0 CFG=1 M V30 56 O 18.5631 -9.4308 0 0 M V30 57 O 14.7131 -10.7645 0 0 M V30 58 O 19.3331 -13.4319 0 0 M V30 59 O 16.2531 -13.4319 0 0 M V30 60 C 10.8631 -9.4308 0 0 CFG=2 M V30 61 C 10.0931 -10.7645 0 0 CFG=2 M V30 62 C 10.8631 -12.0982 0 0 CFG=1 M V30 63 C 12.4031 -12.0982 0 0 CFG=2 M V30 64 C 13.1731 -10.7645 0 0 CFG=1 M V30 65 O 12.4031 -9.4308 0 0 M V30 66 N 13.1731 -13.4319 0 0 M V30 67 O 10.0931 -13.4319 0 0 M V30 68 C 10.0931 -8.0971 0 0 M V30 69 O 8.5531 -8.0971 0 0 M V30 70 O 8.5531 -10.7645 0 0 M V30 71 C 12.4031 -14.7656 0 0 M V30 72 C 13.1731 -16.0992 0 0 M V30 73 O 10.8631 -14.7656 0 0 M V30 74 O 22.2064 -10.6812 0 0 M V30 75 H -6.876 -16.0992 0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 2 1 2 M V30 2 1 2 3 M V30 3 2 3 4 M V30 4 1 4 5 M V30 5 2 5 6 M V30 6 1 1 6 M V30 7 1 5 7 M V30 8 1 7 8 M V30 9 1 9 10 M V30 10 2 10 11 M V30 11 1 11 12 M V30 12 2 12 13 M V30 13 2 8 9 M V30 14 1 8 13 M V30 15 1 6 14 M V30 16 1 4 15 M V30 17 1 9 16 M V30 18 1 16 17 M V30 19 1 17 18 M V30 20 2 17 19 M V30 21 1 18 20 M V30 22 1 20 21 M V30 23 1 21 22 M V30 24 1 22 23 M V30 25 1 24 23 CFG=1 M V30 26 2 23 25 M V30 27 1 26 27 M V30 28 1 27 28 M V30 29 1 28 29 M V30 30 1 29 30 M V30 31 1 24 26 M V30 32 1 24 30 M V30 33 1 26 31 CFG=3 M V30 34 1 28 32 CFG=3 M V30 35 1 27 33 CFG=1 M V30 36 1 35 36 M V30 37 1 36 37 M V30 38 1 37 38 M V30 39 1 38 39 M V30 40 1 34 35 M V30 41 1 34 39 M V30 42 1 37 40 CFG=3 M V30 43 1 36 41 CFG=1 M V30 44 1 38 31 CFG=1 M V30 45 1 34 42 CFG=1 M V30 46 1 42 43 M V30 47 1 35 44 CFG=3 M V30 48 1 40 45 M V30 49 1 45 46 M V30 50 2 45 47 M V30 51 1 48 49 M V30 52 1 50 49 CFG=1 M V30 53 2 49 51 M V30 54 1 52 53 M V30 55 1 53 54 M V30 56 1 54 55 M V30 57 1 55 56 M V30 58 1 50 52 M V30 59 1 50 56 M V30 60 1 52 57 CFG=3 M V30 61 1 54 58 CFG=3 M V30 62 1 53 59 CFG=1 M V30 63 1 61 62 M V30 64 1 62 63 M V30 65 1 63 64 M V30 66 1 64 65 M V30 67 1 60 61 M V30 68 1 60 65 M V30 69 1 63 66 CFG=3 M V30 70 1 62 67 CFG=1 M V30 71 1 64 57 CFG=1 M V30 72 1 60 68 CFG=1 M V30 73 1 68 69 M V30 74 1 61 70 CFG=3 M V30 75 1 66 71 M V30 76 1 71 72 M V30 77 2 71 73 M V30 78 1 29 67 CFG=1 M V30 79 1 55 74 CFG=1 M V30 80 1 75 41 CFG=1 M V30 END BOND M V30 BEGIN SGROUP M V30 1 SRU 0 ATOMS=(47 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 - M V30 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 42 43 44 - M V30 45 46 47 41) XBONDS=(2 78 80) BRKXYZ=(9 -5.1799 -19.8862 0 -5.1799 - M V30 0.9414 0 0 0 0) BRKXYZ=(9 7.1311 0.9414 0 7.1311 -19.8862 0 0 0 0) - M V30 CONNECT=HT LABEL=a M V30 2 SRU 0 ATOMS=(26 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 - M V30 66 67 68 69 70 71 72 73 48) XBONDS=(2 79 78) BRKXYZ=(9 7.4751 -17.1772 - M V30 0 7.4751 -5.6855 0 0 0 0) BRKXYZ=(9 20.4111 -5.6855 0 20.4111 -17.1772 - M V30 0 0 0 0) CONNECT=HT LABEL=b M V30 END SGROUP M V30 END CTAB M END " Diclofenac etalhyaluronate is a 130,000 kDa compound in which the diclofenac molecule is attached via a 2-aminoethanol linker to the glucuronic acid moiety of the hyaluronic acid. Diclofenac is released through hydrolytic cleavage of the ester linkage and it inhibits the synthesis of prostaglandin E2. f NA 4983 C254H377N65O75S6 5733.55 5192 11070-73-8 2258.61 insulin beef f NA 6 CH5N3 59.072 1344 -2.39 -0.71 113-00-8 75.89 0 guanidine 1 " -INDIGO-08151712082D 4 3 0 0 0 0 0 0 0 0999 V2000 1.2375 0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 M END " A strong organic base existing primarily as guanidium ions at physiological pH. It is found in the urine as a normal product of protein metabolism. It is also used in laboratory research as a protein denaturant. (From Martindale, the Extra Pharmacopoeia, 30th ed and Merck Index, 12th ed) It is also used in the treatment of myasthenia and as a fluorescent probe in HPLC. f 0 0 1 0 0 1 0 NA 3 3 InChI=1S/CH5N3/c2-1(3)4/h(H5,2,3,4) NC(N)=N 1 1 ZRALSGWEFCBTJO-UHFFFAOYSA-N 7 BH3O3 61.83 3035 -1.75 10043-35-3 60.69 boric acid 4 " -INDIGO-08151712082D 4 3 0 0 0 0 0 0 0 0999 V2000 1.2375 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 M END " A weakly acidic hydrate of boric oxide with mild antiseptic, antifungal, and antiviral properties. The exact mechanism of action of boric acid is unknown; generally cytotoxic to all cells. It is used in the treatment of yeast infections and cold sores f 0 0 0 0 0 0 0 NA 3 3 InChI=1S/BH3O3/c2-1(3)4/h2-4H OB(O)O 0 4 KGBXLFKZBHKPEV-UHFFFAOYSA-N 4986 C205H339N59O63S 4670.38 5195 79804-71-0 1989.13 corticorelin ovine 1 " -INDIGO-08151712082D 329333 0 0 0 0 0 0 0 0999 V2000 63.4915 5.0407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 64.1096 5.5872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 62.5450 6.1113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 60.3624 6.0889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 58.7979 6.6130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 56.6184 6.9684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 56.2909 5.2767 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 56.5413 3.1084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 57.5786 1.1878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 57.8289 -0.9805 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 58.8662 -2.9010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 59.1166 -5.0694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 60.1539 -6.9899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 58.5801 -7.4855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 56.3982 -7.4236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 54.3952 -6.5562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 52.2133 -6.4943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 50.2103 -5.6269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 48.0284 -5.5650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 46.0254 -4.6977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 43.8435 -4.6357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41.8405 -3.7684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39.6586 -3.7064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.6556 -2.8391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.4738 -2.7771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.4707 -1.9098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2889 -1.8478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.2858 -0.9805 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1040 -0.9186 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1010 -0.0512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.9191 0.0107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.9161 0.8781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.7342 0.9400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.7312 1.8074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5493 1.8693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5463 2.7366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3644 2.7986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3614 3.6659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1795 3.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1765 4.5952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9946 4.6572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0084 5.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1902 5.5865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 63.1631 6.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 64.5635 6.9421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 65.3457 6.6801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 63.9454 6.3957 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 62.9989 7.4662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 61.1447 5.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.5986 7.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.8163 7.4439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.6521 8.2524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.2702 8.7988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 59.8698 8.5144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 61.7628 6.3733 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 61.3089 5.0184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 58.9621 5.8045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.9085 4.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.6908 4.4719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.8550 3.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.2369 3.1170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 61.6373 3.4014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 59.7443 5.5425 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 58.3440 5.2581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 57.3291 6.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.0473 6.9554 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 58.1409 7.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.9494 7.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.3554 7.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.3216 5.7244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 55.6828 5.8343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.8617 6.6397 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 55.3152 7.2577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.7342 7.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.5396 7.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.8959 5.5865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 56.7201 3.9137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.3252 4.2235 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 55.1463 3.4181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.1121 4.4713 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 53.9302 4.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.7171 4.7811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.5070 4.1616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 56.9705 1.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.9362 2.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.5443 2.2410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 57.1493 2.5508 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 56.1836 1.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 58.0078 -0.1751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.6471 -0.9186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.6128 0.1346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.3997 0.3824 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 57.0420 -1.2283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.4340 -0.6707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.7947 0.0727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 58.2582 -2.3435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.2239 -1.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.8320 -1.8478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.6531 -2.6532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 60.6189 -1.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 58.4370 -1.5381 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 57.4713 -2.5913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 59.2954 -4.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.9637 -2.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.9005 -3.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.6874 -3.7064 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 56.5055 -3.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.2924 -3.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.0823 -4.0162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 59.5458 -6.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.6904 -4.5738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 59.7247 -5.6269 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 61.1196 -5.9367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.5116 -5.3791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 58.7589 -6.6801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 59.1881 -8.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.5831 -8.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.3700 -8.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.5488 -7.2997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 62.3357 -7.0518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 62.9438 -7.6094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 62.7650 -8.4148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.9781 -8.6626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.9750 -7.7953 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 59.0093 -8.8485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 57.1851 -7.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.6143 -8.5387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.8274 -8.7865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.5654 -9.5688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.7404 -9.5613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 55.4926 -8.7744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.1644 -8.2956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 57.7932 -7.7333 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 57.3639 -6.3704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 55.0032 -7.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.5756 -5.9065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.9690 -6.0606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.7901 -6.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 56.9347 -5.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.7559 -5.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.8244 -7.9192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 53.0002 -6.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.0345 -7.2997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.4294 -7.6094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.6083 -6.8040 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 52.4637 -8.6626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.6425 -7.8572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.1791 -5.4411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 50.8184 -6.1845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.7841 -5.1313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.5710 -4.8835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.7498 -4.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.5367 -3.8303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 53.7156 -3.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.1075 -2.4674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 54.5025 -2.7771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 51.6053 -5.9367 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 50.6395 -6.9899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48.8153 -5.3172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.2445 -6.6801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.8526 -7.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.6738 -8.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.8869 -8.2909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 50.2818 -8.6007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 49.4234 -5.8748 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 48.9942 -4.5118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46.6335 -5.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.3861 -3.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.4204 -5.0074 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 46.9911 -3.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.5992 -4.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.4546 -6.0606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44.6304 -4.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.6647 -5.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.0597 -5.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.2385 -4.9455 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 44.0939 -6.8040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.2728 -5.9987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.8093 -3.5825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42.4486 -4.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.4143 -3.2727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.8063 -2.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.9851 -1.9098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.3770 -1.3522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.7720 -1.6620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.2355 -4.0781 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 42.2697 -5.1313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.4456 -3.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.0879 -5.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.8748 -4.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.0536 -4.0162 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 40.5171 -6.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.9090 -5.8748 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 40.6244 -2.6532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.2637 -3.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.0163 -2.0957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.0506 -3.1488 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 38.6214 -1.7859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.2294 -2.3435 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 38.0848 -4.2020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.2607 -2.5293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1191 -5.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.2979 -4.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.6899 -3.8923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.8687 -3.0869 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 37.5483 -6.6182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.7272 -5.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4395 -1.7239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.0788 -2.4674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0445 -1.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8657 -2.2196 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 33.9000 -3.2727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0758 -1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5050 -2.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7181 -3.2108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5392 -4.0162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.1100 -2.6532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6838 -2.1576 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 32.2546 -0.7946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.8939 -1.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8596 -0.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2516 0.0727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4304 0.8781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2173 1.1259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.8224 1.4356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6808 -1.2903 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.7151 -2.3435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.8909 -0.6707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9251 -1.7239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3201 -2.0337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4989 -1.2283 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 27.3544 -3.0869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5332 -2.2815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0697 0.1346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7090 -0.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6748 0.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4959 -0.3610 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5302 -1.4142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7060 0.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1352 -1.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3483 -1.3522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1695 -2.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7775 -2.7152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.3826 -2.4054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.3141 -0.2990 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.8848 1.0639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5241 0.3205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4899 1.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8818 1.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0607 2.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8476 2.9845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.4526 3.2942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3110 0.5683 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.3453 -0.4849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5211 1.1878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9503 -0.1751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1292 0.6303 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.6999 1.9932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3392 1.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3050 2.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6969 2.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8884 2.6963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4824 3.4145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.0400 4.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7906 3.6802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1261 1.4976 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.1604 0.4444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3362 2.1171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7654 0.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3735 0.1966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9443 1.5595 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.5151 2.9225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1543 2.1791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1201 3.2323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5120 3.7898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6909 4.5952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7251 3.5420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9413 2.4269 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.9755 1.3737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1513 3.0464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5805 1.6835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7936 1.4356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6148 0.6303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8279 0.3824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6491 -0.4229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8622 -0.6707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2571 -0.9805 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7594 2.4888 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.3302 3.8518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9695 3.1084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5060 5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3271 4.7191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9352 4.1616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7564 3.3562 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0768 6.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8979 6.0821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7906 2.3030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9664 3.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0007 2.9225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3957 2.6127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5745 3.4181 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4299 1.5595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6088 2.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1453 4.7811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7846 4.0376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3211 6.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7503 5.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5715 4.2855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3553 5.4006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1423 5.6484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6057 3.2323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7815 4.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2108 3.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4239 3.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2450 2.4888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8158 3.8518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3896 4.3474 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9604 5.7104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5997 4.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5654 6.0201 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9574 6.5777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3866 5.2147 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5312 7.0733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3523 6.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4208 4.1616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4033 5.8343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9741 4.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7953 5.2767 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2245 6.6397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 44 3 1 0 0 0 0 49 4 1 0 0 0 0 57 5 1 0 0 0 0 65 6 1 0 0 0 0 71 7 1 0 0 0 0 77 8 1 0 0 0 0 84 9 1 0 0 0 0 89 10 1 0 0 0 0 96 11 1 0 0 0 0 103 12 1 0 0 0 0 110 13 1 0 0 0 0 116 14 1 0 0 0 0 126 15 1 0 0 0 0 135 16 1 0 0 0 0 142 17 1 0 0 0 0 149 18 1 0 0 0 0 159 19 1 0 0 0 0 167 20 1 0 0 0 0 173 21 1 0 0 0 0 180 22 1 0 0 0 0 188 23 1 0 0 0 0 195 24 1 0 0 0 0 201 25 1 0 0 0 0 209 26 1 0 0 0 0 213 27 1 0 0 0 0 220 28 1 0 0 0 0 228 29 1 0 0 0 0 235 30 1 0 0 0 0 239 31 1 0 0 0 0 247 32 1 0 0 0 0 255 33 1 0 0 0 0 259 34 1 0 0 0 0 268 35 1 0 0 0 0 273 36 1 0 0 0 0 280 37 1 0 0 0 0 290 38 1 0 0 0 0 298 39 1 0 0 0 0 305 40 1 0 0 0 0 312 41 1 0 0 0 0 319 42 1 0 0 0 0 326 43 1 0 0 0 0 47 2 1 6 0 0 0 47 45 1 0 0 0 0 45 46 1 0 0 0 0 47 44 1 0 0 0 0 44 48 2 0 0 0 0 55 3 1 6 0 0 0 55 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 2 0 0 0 0 55 49 1 0 0 0 0 49 56 2 0 0 0 0 63 4 1 1 0 0 0 63 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 60 62 2 0 0 0 0 63 57 1 0 0 0 0 57 64 2 0 0 0 0 70 65 2 0 0 0 0 66 65 1 6 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 5 1 0 0 0 0 66 5 1 0 0 0 0 76 71 2 0 0 0 0 72 71 1 6 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 6 1 0 0 0 0 72 6 1 0 0 0 0 81 82 1 0 0 0 0 82 78 1 0 0 0 0 78 79 1 1 0 0 0 78 80 1 0 0 0 0 80 7 1 6 0 0 0 80 77 1 0 0 0 0 77 83 2 0 0 0 0 87 8 1 1 0 0 0 87 85 1 0 0 0 0 85 86 1 0 0 0 0 87 84 1 0 0 0 0 84 88 2 0 0 0 0 93 94 1 0 0 0 0 94 90 1 0 0 0 0 94 91 1 0 0 0 0 91 92 1 0 0 0 0 92 9 1 6 0 0 0 92 89 1 0 0 0 0 89 95 2 0 0 0 0 101 10 1 1 0 0 0 101 97 1 0 0 0 0 97 98 1 0 0 0 0 98 99 1 0 0 0 0 98100 2 0 0 0 0 101 96 1 0 0 0 0 96102 2 0 0 0 0 107108 1 0 0 0 0 108104 1 0 0 0 0 108105 1 0 0 0 0 105106 1 0 0 0 0 106 11 1 6 0 0 0 106103 1 0 0 0 0 103109 2 0 0 0 0 113114 1 0 0 0 0 114111 1 6 0 0 0 114112 1 0 0 0 0 112 12 1 1 0 0 0 112110 1 0 0 0 0 110115 2 0 0 0 0 124 13 1 1 0 0 0 124117 1 0 0 0 0 117118 1 0 0 0 0 118119 2 0 0 0 0 119120 1 0 0 0 0 120121 2 0 0 0 0 121122 1 0 0 0 0 122123 2 0 0 0 0 118123 1 0 0 0 0 124116 1 0 0 0 0 116125 2 0 0 0 0 133 14 1 1 0 0 0 133127 1 0 0 0 0 127128 1 0 0 0 0 128129 2 0 0 0 0 129130 1 0 0 0 0 130131 1 0 0 0 0 131132 2 0 0 0 0 128132 1 0 0 0 0 133126 1 0 0 0 0 126134 2 0 0 0 0 139140 1 0 0 0 0 140136 1 0 0 0 0 140137 1 0 0 0 0 137138 1 0 0 0 0 138 15 1 6 0 0 0 138135 1 0 0 0 0 135141 2 0 0 0 0 146147 1 0 0 0 0 147143 1 0 0 0 0 147144 1 0 0 0 0 144145 1 0 0 0 0 145 16 1 1 0 0 0 145142 1 0 0 0 0 142148 2 0 0 0 0 157 17 1 6 0 0 0 157150 1 0 0 0 0 150151 1 0 0 0 0 151152 1 0 0 0 0 152153 1 0 0 0 0 153154 1 0 0 0 0 154155 1 0 0 0 0 154156 2 0 0 0 0 157149 1 0 0 0 0 149158 2 0 0 0 0 165 18 1 1 0 0 0 165160 1 0 0 0 0 160161 1 0 0 0 0 161162 1 0 0 0 0 162163 1 0 0 0 0 162164 2 0 0 0 0 165159 1 0 0 0 0 159166 2 0 0 0 0 170171 1 0 0 0 0 171168 1 0 0 0 0 171169 1 0 0 0 0 169 19 1 6 0 0 0 169167 1 0 0 0 0 167172 2 0 0 0 0 177178 1 0 0 0 0 178174 1 0 0 0 0 178175 1 0 0 0 0 175176 1 0 0 0 0 176 20 1 1 0 0 0 176173 1 0 0 0 0 173179 2 0 0 0 0 186 21 1 6 0 0 0 186181 1 0 0 0 0 181182 1 0 0 0 0 182183 1 0 0 0 0 183184 1 0 0 0 0 183185 2 0 0 0 0 186180 1 0 0 0 0 180187 2 0 0 0 0 192193 1 0 0 0 0 193189 1 0 0 0 0 189190 1 0 0 0 0 190191 1 0 0 0 0 191 22 1 1 0 0 0 191188 1 0 0 0 0 188194 2 0 0 0 0 198199 1 0 0 0 0 199196 1 1 0 0 0 199197 1 0 0 0 0 197 23 1 6 0 0 0 197195 1 0 0 0 0 195200 2 0 0 0 0 206207 1 0 0 0 0 207202 1 0 0 0 0 202203 1 0 0 0 0 203204 1 0 0 0 0 204205 1 0 0 0 0 205 24 1 1 0 0 0 205201 1 0 0 0 0 201208 2 0 0 0 0 210211 1 0 0 0 0 211 25 1 6 0 0 0 211209 1 0 0 0 0 209212 2 0 0 0 0 218 26 1 1 0 0 0 218214 1 0 0 0 0 214215 1 0 0 0 0 215216 1 0 0 0 0 215217 2 0 0 0 0 218213 1 0 0 0 0 213219 2 0 0 0 0 226 27 1 6 0 0 0 226221 1 0 0 0 0 221222 1 0 0 0 0 222223 1 0 0 0 0 223224 1 0 0 0 0 223225 2 0 0 0 0 226220 1 0 0 0 0 220227 2 0 0 0 0 232233 1 0 0 0 0 233229 1 0 0 0 0 233230 1 0 0 0 0 230231 1 0 0 0 0 231 28 1 1 0 0 0 231228 1 0 0 0 0 228234 2 0 0 0 0 236237 1 0 0 0 0 237 29 1 6 0 0 0 237235 1 0 0 0 0 235238 2 0 0 0 0 245 30 1 1 0 0 0 245240 1 0 0 0 0 240241 1 0 0 0 0 241242 1 0 0 0 0 242243 1 0 0 0 0 242244 2 0 0 0 0 245239 1 0 0 0 0 239246 2 0 0 0 0 253 31 1 6 0 0 0 253248 1 0 0 0 0 248249 1 0 0 0 0 249250 1 0 0 0 0 250251 1 0 0 0 0 250252 2 0 0 0 0 253247 1 0 0 0 0 247254 2 0 0 0 0 256257 1 0 0 0 0 257 32 1 1 0 0 0 257255 1 0 0 0 0 255258 2 0 0 0 0 266 33 1 6 0 0 0 266260 1 0 0 0 0 260261 1 0 0 0 0 261262 2 0 0 0 0 262263 1 0 0 0 0 263264 1 0 0 0 0 264265 2 0 0 0 0 261265 1 0 0 0 0 266259 1 0 0 0 0 259267 2 0 0 0 0 271 34 1 1 0 0 0 271269 1 0 0 0 0 269270 1 0 0 0 0 271268 1 0 0 0 0 268272 2 0 0 0 0 278 35 1 6 0 0 0 278274 1 0 0 0 0 274275 1 0 0 0 0 275276 1 0 0 0 0 275277 2 0 0 0 0 278273 1 0 0 0 0 273279 2 0 0 0 0 288 36 1 1 0 0 0 288281 1 0 0 0 0 281282 1 0 0 0 0 282283 1 0 0 0 0 283284 1 0 0 0 0 284285 1 0 0 0 0 285286 1 0 0 0 0 285287 2 0 0 0 0 288280 1 0 0 0 0 280289 2 0 0 0 0 295296 1 0 0 0 0 296291 1 0 0 0 0 291292 1 0 0 0 0 292293 1 0 0 0 0 293294 1 0 0 0 0 294 37 1 6 0 0 0 294290 1 0 0 0 0 290297 2 0 0 0 0 302303 1 0 0 0 0 303299 1 0 0 0 0 303300 1 0 0 0 0 300301 1 0 0 0 0 301 38 1 1 0 0 0 301298 1 0 0 0 0 298304 2 0 0 0 0 309310 1 0 0 0 0 310306 1 0 0 0 0 310307 1 0 0 0 0 307308 1 0 0 0 0 308 39 1 6 0 0 0 308305 1 0 0 0 0 305311 2 0 0 0 0 317 40 1 1 0 0 0 317313 1 0 0 0 0 313314 1 0 0 0 0 314315 1 0 0 0 0 314316 2 0 0 0 0 317312 1 0 0 0 0 312318 2 0 0 0 0 323324 1 0 0 0 0 324320 1 0 0 0 0 320321 1 1 0 0 0 320322 1 0 0 0 0 322 41 1 6 0 0 0 322319 1 0 0 0 0 319325 2 0 0 0 0 327328 1 0 0 0 0 328 42 1 1 0 0 0 328326 1 0 0 0 0 326329 2 0 0 0 0 M END " used in diagnosis of adrenocortical insufficiency & Cushing's syndrome; AA sequence given in first source; MF C205-H339-N59-O63-S; RN given refers to triflutate salt; RN for parent cpd not avail 3/94 f 12 139 54 0 0 54 159 NA 122 66 InChI=1S/C205H339N59O63S/c1-30-104(21)159(198(322)225-106(23)163(214)287)259-193(317)142(87-157(285)286)253-184(308)132(77-99(11)12)246-182(306)130(75-97(7)8)244-172(296)117(46-36-38-67-207)231-170(294)118(47-39-68-221-204(215)216)233-189(313)139(84-151(213)274)251-194(318)143(91-266)256-188(312)137(82-113-88-219-93-223-113)241-165(289)108(25)227-169(293)120(51-58-147(209)270)234-173(297)121(52-59-148(210)271)229-164(288)107(24)228-179(303)128(73-95(3)4)243-176(300)123(54-61-150(212)273)236-190(314)140(85-155(281)282)242-166(290)109(26)226-168(292)116(45-35-37-66-206)239-200(324)161(110(27)268)261-178(302)126(65-72-328-29)238-174(298)124(55-62-152(275)276)237-181(305)134(79-101(15)16)254-197(321)158(103(19)20)258-177(301)125(56-63-153(277)278)235-171(295)119(48-40-69-222-205(217)218)232-180(304)129(74-96(5)6)245-183(307)131(76-98(9)10)247-187(311)138(83-114-89-220-94-224-114)250-186(310)136(81-112-43-33-32-34-44-112)255-201(325)162(111(28)269)262-192(316)135(80-102(17)18)248-191(315)141(86-156(283)284)252-185(309)133(78-100(13)14)249-195(319)144(92-267)257-199(323)160(105(22)31-2)260-196(320)145-49-41-70-263(145)203(327)146-50-42-71-264(146)202(326)127(57-64-154(279)280)240-175(299)122(53-60-149(211)272)230-167(291)115(208)90-265/h32-34,43-44,88-89,93-111,115-146,158-162,265-269H,30-31,35-42,45-87,90-92,206-208H2,1-29H3,(H2,209,270)(H2,210,271)(H2,211,272)(H2,212,273)(H2,213,274)(H2,214,287)(H,219,223)(H,220,224)(H,225,322)(H,226,292)(H,227,293)(H,228,303)(H,229,288)(H,230,291)(H,231,294)(H,232,304)(H,233,313)(H,234,297)(H,235,295)(H,236,314)(H,237,305)(H,238,298)(H,239,324)(H,240,299)(H,241,289)(H,242,290)(H,243,300)(H,244,296)(H,245,307)(H,246,306)(H,247,311)(H,248,315)(H,249,319)(H,250,310)(H,251,318)(H,252,309)(H,253,308)(H,254,321)(H,255,325)(H,256,312)(H,257,323)(H,258,301)(H,259,317)(H,260,320)(H,261,302)(H,262,316)(H,275,276)(H,277,278)(H,279,280)(H,281,282)(H,283,284)(H,285,286)(H4,215,216,221)(H4,217,218,222)/t104-,105-,106-,107-,108-,109-,110+,111+,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,158-,159-,160-,161-,162-/m0/s1 CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CO)[C@@H](C)CC)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](C)C(N)=O 120 1 QEEJLLNYQOBRRM-KSHGRFHLSA-N 9 C4H6O 70.091 3645 1.12 -1.4 109-93-3 9.23 0 vinyl ether " -INDIGO-08151712082D 5 4 0 0 0 0 0 0 0 0999 V2000 2.4750 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 M END " a clear, nearly colorless, volatile liquid which was used as an inhalation anesthetic f 0 0 4 0 0 0 2 NA 1 0 InChI=1S/C4H6O/c1-3-5-4-2/h3-4H,1-2H2 C=COC=C 2 QYKIQEUNHZKYBP-UHFFFAOYSA-N 10 C3H4O2 72.063 3495 -1.36 0.78 57-57-8 26.3 0 propiolactone " -INDIGO-08151712082D 5 5 0 0 0 0 0 0 0 0999 V2000 0.4125 1.8209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9959 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1709 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 2 5 1 0 0 0 0 M END " Disinfectant used in vapor form to sterilize vaccines, grafts, etc. The vapor is very irritating and the liquid form is carcinogenic. f 0 2 1 0 0 1 0 NA 2 0 InChI=1S/C3H4O2/c4-3-1-2-5-3/h1-2H2 O=C1CCO1 5 VEZXCJBBBCKRPI-UHFFFAOYSA-N 15 C2H7NS 77.15 768 -0.25 -0.52 60-23-1 26.02 0 mercaptamine 7 " -INDIGO-08151712082D 4 3 0 0 0 0 0 0 0 0999 V2000 2.0625 -0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 M END " A mercaptoethylamine compound that is endogenously derived from the COENZYME A degradative pathway. The fact that cysteamine is readily transported into LYSOSOMES where it reacts with CYSTINE to form cysteine-cysteamine disulfide and CYSTEINE has led to its use in CYSTINE DEPLETING AGENTS for the treatment of CYSTINOSIS. f 0 2 0 0 0 0 1 NA 1 1 InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2 NCCS 0 3 UFULAYFCSOUIOV-UHFFFAOYSA-N 5800 C22H21F3N2O4S 466.48 5490 2.88 -4.99 1632006-28-0 88.4 0 esaxerenone -renone " -INDIGO-04012211542D 32 34 0 0 0 0 0 0 0 0999 V2000 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -1.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -2.5070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -2.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -1.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7376 -1.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9091 -0.6605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3507 -2.0195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1353 -1.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7484 -2.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5330 -2.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7045 -1.2547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0915 -0.7027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3068 -0.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4892 -0.9998 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.2738 -0.7448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7441 -1.7844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2342 -0.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6119 -3.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2763 -3.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4559 -4.0144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1665 -1.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3381 -0.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1227 -0.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7358 -0.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5642 -1.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7796 -2.0195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6081 -2.8265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4366 -3.6335 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8011 -2.6550 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4151 -2.9980 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 2 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 10 15 4 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 4 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 3 23 1 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 23 28 4 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 M END " Esaxerenone is an oral, selective nonsteroidal mineralocorticoid receptor antagonist used for the treatment of hypertension and diabetic nephropathies. f 16 5 1 0 3 1 6 NA 6 2 InChI=1S/C22H21F3N2O4S/c1-14-18(21(29)26-15-7-9-16(10-8-15)32(2,30)31)13-27(11-12-28)20(14)17-5-3-4-6-19(17)22(23,24)25/h3-10,13,28H,11-12H2,1-2H3,(H,26,29) CC1=C(N(C=C1C(=O)NC2=CC=C(C=C2)S(=O)(=O)C)CCO)C3=CC=CC=C3C(F)(F)F 20 NOSNHVJANRODGR-UHFFFAOYSA-N 5801 C12H19NO2 209.289 5491 -0.34 -2.14 1138245-13-2 63.32 0 mirogabalin -gab- " -INDIGO-04012211542D 15 16 0 0 1 0 0 0 0 0999 V2000 3.1844 2.0593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7719 1.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9469 1.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4620 0.6773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6773 0.9323 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6773 1.7573 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4620 2.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1477 1.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1477 0.9323 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9499 0.7397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5178 1.3381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3200 1.1455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2834 2.1291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3403 0.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2582 -0.4378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 4 1 1 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 6 8 1 1 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 1 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 9 14 1 6 0 0 0 14 15 1 0 0 0 0 M END " Mirogabalin, a novel ligand for the alpha2delta subunit of voltage-gated calcium channels, has been approved for the treatment of peripheral neuropathic pain including painful diabetic peripheral neuropathy (DPNP) and postherpetic neuralgia (PHN) in Japan. Mirogabalin showed potent and selective binding affinities for the alpha2delta subunits, and slower dissociation rates for the alpha2delta-1 subunit than for the alpha2delta-2 subunit. It also showed potent and long-lasting analgesic effects in rat models of neuropathic pain, and wider safety margins for the central nervous system side effects. A pharmacological study using mutant mice demonstrated that the analgesic effects of mirogabalin were mediated by binding of the drug to the alpha2delta-1 subunit, not the alpha2delta-2 subunit. f 0 9 3 0 0 1 4 NA 3 2 InChI=1S/C12H19NO2/c1-2-8-3-9-5-12(7-13,6-11(14)15)10(9)4-8/h4,9-10H,2-3,5-7,13H2,1H3,(H,14,15)/t9-,10-,12-/m1/s1 CCC1=C[C@@H]2[C@H](C1)C[C@@]2(CC(=O)O)CN 10 FTBQORVNHOIASH-CKYFFXLPSA-N 5803 C23H23ClN6O2 450.93 5493 5.19 -4.61 1505484-82-1 88.93 0 daridorexant -orexant " -INDIGO-04012211542D 32 36 0 0 1 0 0 0 0 0999 V2000 3.2789 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 1.0799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2949 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 -0.2549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4699 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3371 0.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7496 -0.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1975 -0.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5561 -0.4080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2706 -0.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0776 -0.6490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2706 -1.6455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9851 -2.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9851 -2.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2706 -3.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5561 -2.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5561 -2.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1583 -3.2955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1583 -4.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6996 -1.6455 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7858 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5928 -0.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0053 -1.3679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4532 -1.9810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5561 1.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7079 1.2375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 6 10 4 0 0 0 0 11 9 1 1 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 18 23 4 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 19 26 1 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 26 30 4 0 0 0 0 11 31 1 6 0 0 0 3 32 1 0 0 0 0 M STY 1 1 DAT M SLB 1 1 1 M SAL 1 1 10 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DA ALL 1 1 M SED 1 IMPL_H1 M END " The mechanism of action of daridorexant in the treatment of insomnia is presumed to be through antagonism of orexin receptors. The orexin neuropeptide signaling system plays a role in wakefulness. Blocking the binding of wake-promoting neuropeptides orexin A and orexin B to receptors OX1R and OX2R is thought to suppress wake drive. f 15 7 1 0 1 1 4 NA 8 1 InChI=1S/C23H23ClN6O2/c1-14-17(24)6-7-18-20(14)28-22(27-18)23(2)9-4-12-29(23)21(31)16-13-15(32-3)5-8-19(16)30-25-10-11-26-30/h5-8,10-11,13H,4,9,12H2,1-3H3,(H,27,28)/t23-/m0/s1 CC1=C(C=CC2=C1N=C(N2)[C@@]3(CCCN3C(=O)C4=C(C=CC(=C4)OC)N5N=CC=N5)C)Cl 27 NBGABHGMJVIVBW-QHCPKHFHSA-N ONP 4988 C1562H2485N465O485S27 36404.45 5197 478166-15-3 12082.97 mecasermin rinfabate -sermin Mecasermin rinfabate [rDNA origin] injection is an aqueous solution for injection containing a binary protein complex of human insulin-like growth factor-1 (rhIGF-1) and human insulin-like growth factor-binding protein-3 (rhIGFBP-3), both produced by recombinant DNA technology. The primary pharmacologic effect of IGF-1 in children is the promotion of linear growth. Secondary pharmacologic actions of IGF-1 include other anabolic effects, insulin sensitization, and insulin-like effects. There are no known direct growth-promoting effects of IGFBP-3. The primary effect of IGFBP-3 in the mecasermin rinfabate complex is the modulation of IGF-1 action. f NA 11 C2H5NO2 75.067 1319 -3.21 0.87 56-40-6 63.32 0 glycine 65 " -INDIGO-08151712082D 5 4 0 0 0 0 0 0 0 0999 V2000 0.8250 1.4289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 M END " A non-essential amino acid. It is found primarily in gelatin and silk fibroin and used therapeutically as a nutrient. It is also a fast inhibitory neurotransmitter. f 0 1 1 0 0 1 1 NA 3 2 InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) NCC(O)=O 1 29 DHMQDGOQFOQNFH-UHFFFAOYSA-N 5087 C17H15BrF2N4O3 441.233 5290 3.16 -3.95 606143-89-9 88.41 0 binimetinib 1 -tinib " -INDIGO-03252019382D 27 29 0 0 0 0 0 0 0 0999 V2000 -2.2817 1.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9962 0.6903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9962 -0.1347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2817 -0.5472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5673 -0.1347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5673 0.6903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1102 -1.3542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2898 -1.4404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9542 -0.6868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1472 -0.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2817 1.9278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5673 2.3403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9962 2.3403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8528 1.9278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1177 2.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5967 1.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3112 2.3023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7107 1.1028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4252 0.6903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1396 1.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8541 0.6903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8541 -0.1347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1396 -0.5472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4252 -0.1347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5686 -0.5473 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.1396 1.9278 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.7107 -0.5472 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 7 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 1 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 19 20 1 0 0 0 0 19 24 2 0 0 0 0 22 25 1 0 0 0 0 20 26 1 0 0 0 0 3 27 1 0 0 0 0 M END " Binimetinib is a reversible inhibitor of mitogen-activated extracellular signal regulated kinase 1 (MEK1) and MEK2 activity. MEK proteins are upstream regulators of the extracellular signal-related kinase (ERK) pathway. In vitro, binimetinib inhibited extracellular signal-related kinase (ERK) phosphorylation in cellfree assays as well as viability and MEK-dependent phosphorylation of BRAF-mutant human melanoma cell lines. Binimetinib also inhibited in vivo ERK phosphorylation and tumor growth in BRAF-mutant murine xenograft models. f 13 3 1 0 3 1 6 NA 7 3 InChI=1S/C17H15BrF2N4O3/c1-24-8-21-16-13(24)7-10(17(26)23-27-5-4-25)15(14(16)20)22-12-3-2-9(18)6-11(12)19/h2-3,6-8,22,25H,4-5H2,1H3,(H,23,26) CN1C=NC2=C(F)C(NC3=CC=C(Br)C=C3F)=C(C=C12)C(=O)NOCCO 18 1 ACWZRVQXLIRSDF-UHFFFAOYSA-N ONP 5194 C17H11ClF3N5O3 425.75 5295 2.07 -5.12 1338225-97-0 98.03 0 doravirine 2 -vir- " -INDIGO-03252019382D 29 31 0 0 0 0 0 0 0 0999 V2000 -0.2682 1.8518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9601 1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6746 1.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3891 1.4025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3891 0.5774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6746 0.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9601 0.5774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6746 2.6400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1035 1.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8180 1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6026 1.6574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0875 0.9900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6026 0.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8180 0.5775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0829 0.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0520 -0.3693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2682 2.6768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2682 4.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9827 3.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9827 3.0893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4462 3.0893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4462 3.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6972 4.3268 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1607 4.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8752 4.7393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2457 0.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4688 0.5775 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2456 -0.6601 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4688 -0.2476 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 2 2 0 0 0 0 3 2 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 10 1 0 0 0 0 11 10 2 0 0 0 0 14 15 1 0 0 0 0 13 16 2 0 0 0 0 1 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 21 22 1 0 0 0 0 18 22 2 0 0 0 0 20 17 1 0 0 0 0 17 21 2 0 0 0 0 19 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 3 0 0 0 0 7 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 M END " Doravirine is a pyridinone non-nucleoside reverse transcriptase inhibitor of HIV-1 and inhibits HIV-1 replication by non-competitive inhibition of HIV-1 reverse transcriptase (RT). Doravirine does not inhibit the human cellular DNA polymerases alpha, beta, and mitochondrial DNA polymerase gamma. f 6 3 7 1 4 3 5 NA 8 1 InChI=1S/C17H11ClF3N5O3/c1-25-13(23-24-16(25)28)8-26-3-2-12(17(19,20)21)14(15(26)27)29-11-5-9(7-22)4-10(18)6-11/h2-6H,8H2,1H3,(H,24,28) CN1C(=O)NN=C1CN1C=CC(=C(OC2=CC(=CC(Cl)=C2)C#N)C1=O)C(F)(F)F 20 2 ZIAOVIPSKUPPQW-UHFFFAOYSA-N ONP 5802 5492 1271734-34-9 idursulfase beta " Mrv2114 12122115520D 0 0 0 0 0 999 V3000 M V30 BEGIN CTAB M V30 COUNTS 0 0 0 0 0 M V30 BEGIN ATOM M V30 END ATOM M V30 END CTAB M END " Enzyme replacement therapy product for the treatment of Hunter syndrome f NA 5195 C22H17ClN6O 416.87 5296 4.09 -4.33 1201438-56-3 86.8 0 duvelisib 2 -lisib " -INDIGO-03252019382D 30 34 0 0 0 0 0 0 0 0999 V2000 -5.1116 -0.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8261 -0.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8261 0.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1116 0.6695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3971 0.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3971 -0.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6827 0.6695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9682 0.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9682 -0.5680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6827 -0.9805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6826 -1.8055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2537 -0.9805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5392 -2.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2537 -1.8055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5392 -0.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8248 -0.9805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8248 -1.8055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2537 0.6695 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5392 0.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2537 1.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9682 1.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6827 1.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3971 1.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3971 2.7320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6827 3.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9682 2.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4683 3.9697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6453 4.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3362 3.2623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1116 -1.8056 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 7 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 9 12 1 0 0 0 0 13 14 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 13 17 2 0 0 0 0 14 12 2 0 0 0 0 12 15 1 0 0 0 0 8 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 1 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 21 1 0 0 0 0 22 21 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 26 29 1 0 0 0 0 25 27 1 0 0 0 0 1 30 1 0 0 0 0 M END " Duvelisib is an inhibitor of PI3K with inhibitory activity predominantly against PI3K-delta and PI3K-gamma isoforms expressed in normal and malignant B-cells. Duvelisib induced growth inhibition and reduced viability in cell lines derived from malignant B-cells and in primary CLL tumor cells. Duvelisib inhibits several key cell-signaling pathways, including B-cell receptor signaling and CXCR12-mediated chemotaxis of malignant B-cells. Additionally, duvelisib inhibits CXCL12-induced T cell migration and M-CSF and IL-4 driven M2 polarization of macrophages. f 17 2 3 0 1 1 4 NA 7 2 InChI=1S/C22H17ClN6O/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,24,25,26,27,28)/t13-/m0/s1 C[C@H](NC1=NC=NC2=C1N=CN2)C1=CC2=C(C(Cl)=CC=C2)C(=O)N1C1=CC=CC=C1 28 1 SJVQHLPISAIATJ-ZDUSSCGKSA-N ONP 5196 C24H25ClFN5O2 469.95 5297 5.75 -4.73 1110813-31-4 79.38 1 dacomitinib 4 -tinib " -INDIGO-03252019382D 33 36 0 0 0 0 0 0 0 0999 V2000 -6.0714 1.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7859 0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7859 -0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0714 -0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3570 -0.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3570 0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6425 -0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9280 -0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2135 -0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4991 -0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7846 -0.5125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4991 0.7250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7846 1.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0702 2.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7846 1.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0702 0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3557 1.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3557 1.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3588 0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0733 1.1375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0733 1.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3588 2.3750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4991 2.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2136 1.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3588 -0.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0732 -0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7804 -0.0876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0876 -1.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8092 -1.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5164 -1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5020 -0.4876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2379 -1.7124 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2091 -0.0627 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 14 18 1 0 0 0 0 15 13 1 0 0 0 0 13 16 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 17 19 2 0 0 0 0 18 22 2 0 0 0 0 15 23 1 0 0 0 0 23 24 1 0 0 0 0 19 25 1 0 0 0 0 25 26 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 27 31 2 0 0 0 0 27 26 1 0 0 0 0 26 28 2 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 M END " Dacomitinib is an irreversible inhibitor of the kinase activity of the human EGFR family (EGFR/HER1, HER2, and HER4) and certain EGFR activating mutations (exon 19 deletion or the exon 21 L858R substitution mutation). In vitro dacomitinib also inhibited the activity of DDR1, EPHA6, LCK, DDR2, and MNK1 at clinically relevant concentrations. f 14 7 3 0 2 1 7 NA 7 2 InChI=1S/C24H25ClFN5O2/c1-33-22-14-20-17(24(28-15-27-20)29-16-7-8-19(26)18(25)12-16)13-21(22)30-23(32)6-5-11-31-9-3-2-4-10-31/h5-8,12-15H,2-4,9-11H2,1H3,(H,30,32)(H,27,28,29)/b6-5+ COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1NC(=O)\C=C\CN1CCCCC1 24 2 LVXJQMNHJWSHET-AATRIKPKSA-N ONP 5197 C24H29N3O8 487.509 5298 -0.13 -2.39 1035654-66-0 173.86 1 sarecycline 3 -cycline " -INDIGO-03252019382D 37 40 0 0 0 0 0 0 0 0999 V2000 -3.8393 3.3473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5538 2.9348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5538 2.1098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8393 1.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1248 2.1098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1248 2.9348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4103 1.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6959 2.1098 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6959 2.9348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4103 3.3473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9814 1.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2669 2.1097 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2669 2.9347 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9814 3.3473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4476 1.6972 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1621 2.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1621 2.9347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4476 3.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8393 4.1723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8393 0.8723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5538 0.4598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5538 -0.3652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2682 0.8723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9827 0.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4103 4.1723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9814 4.1723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4476 4.1722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8765 1.6972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8765 3.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8765 4.1722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5910 2.9347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4476 0.8722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2669 0.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1620 0.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2237 3.7586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2669 1.2847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6959 1.2848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 7 1 0 0 0 0 6 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 8 11 1 0 0 0 0 9 14 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 12 15 1 0 0 0 0 13 18 1 0 0 0 0 1 19 1 0 0 0 0 4 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 10 25 2 0 0 0 0 14 26 1 0 0 0 0 18 27 2 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 15 32 1 1 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 13 35 1 1 0 0 0 12 36 1 1 0 0 0 8 37 1 1 0 0 0 M END " The mechanism of action of sarecycline in treating acne vulgaris is not known. f 6 11 7 0 0 3 5 NA 11 5 InChI=1S/C24H29N3O8/c1-26(2)18-13-8-11-7-12-10(9-27(3)35-4)5-6-14(28)16(12)19(29)15(11)21(31)24(13,34)22(32)17(20(18)30)23(25)33/h5-6,11,13,18,28,30-31,34H,7-9H2,1-4H3,(H2,25,33)/t11-,13-,18-,24-/m0/s1 CON(C)CC1=CC=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O 24 1 PQJQFLNBMSCUSH-SBAJWEJLSA-N ONP 5202 C35H43N5O4 597.76 5303 3.21 -4.92 864750-70-9 108.21 1 revefenacin 1 " -INDIGO-03252019382D 44 48 0 0 0 0 0 0 0 0999 V2000 -6.7857 8.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5002 8.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5002 7.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7857 6.7866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0712 7.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0712 8.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7857 5.9616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5002 5.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5002 4.7241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7857 4.3116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0712 4.7241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0712 5.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3568 5.9616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6423 5.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9278 5.9616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6423 4.7241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2134 5.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4989 5.9616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2134 4.7241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4989 4.3115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7844 4.7241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7844 5.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 4.3116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3555 4.7241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3555 5.5491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3590 5.9616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 5.9616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3590 6.7866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 5.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 5.9616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 4.7241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 4.3115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5024 4.7241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5024 5.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2169 4.3116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9313 4.7241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6458 5.9616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9313 5.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6458 4.3116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3603 4.7241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3603 5.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 5.9616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 6.7866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7892 5.5491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 18 22 1 0 0 0 0 18 17 1 0 0 0 0 17 19 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 30 34 2 0 0 0 0 30 29 1 0 0 0 0 29 31 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 37 38 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 37 41 1 0 0 0 0 38 36 1 0 0 0 0 36 39 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 M END " Revefenacin is a long-acting muscarinic antagonist, which is often referred to as an anticholinergic. It has similar affinity to the subtypes of muscarinic receptors M1 to M5. In the airways, it exhibits pharmacological effects through inhibition of M3 receptor at the smooth muscle leading to bronchodilation. The competitive and reversible nature of antagonism was shown with human and animal origin receptors and isolated organ preparations. In preclinical in vitro as well as in vivo models, prevention of methacholine- and acetylcholine-induced bronchoconstrictive effects was dose-dependent and lasted longer than 24 hours. The clinical relevance of these findings is unknown. The bronchodilation following inhalation of revefenacin is predominantly a site-specific effect. f 18 14 3 0 0 3 11 NA 9 2 InChI=1S/C35H43N5O4/c1-38(34(42)29-13-11-26(12-14-29)25-40-19-15-28(16-20-40)33(36)41)23-24-39-21-17-30(18-22-39)44-35(43)37-32-10-6-5-9-31(32)27-7-3-2-4-8-27/h2-14,28,30H,15-25H2,1H3,(H2,36,41)(H,37,43) CN(CCN1CCC(CC1)OC(=O)NC1=C(C=CC=C1)C1=CC=CC=C1)C(=O)C1=CC=C(CN2CCC(CC2)C(N)=O)C=C1 32 1 FYDWDCIFZSGNBU-UHFFFAOYSA-N ONP 4990 5199 37228-64-1 taliglucerase alfa 1 -ase Taliglucerase alfa, a long term enzyme replacement therapy, is a recombinant analog of human lysosomal glucocerebrosidase that catalyzes the hydrolysis of glucocerebroside to glucose and ceramide, reducing the amount of accumulated glucocerebroside. Taliglucerase alfa uptake into cellular lysosomes is mediated by binding of Taliglucerase alfa mannose oligosaccharide chains to specific mannose receptors on the cell surface leading to internalization and subsequent transport to the lysosomes. f NA 1 5340 C19H19ClN6O2 398.85 5334 1.98 -3.74 1297538-32-9 119.62 0 darolutamide 1 -lutamide " -INDIGO-03252019382D 28 30 0 0 0 0 0 0 0 0999 V2000 -2.9485 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9485 0.6885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2340 1.9260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5195 1.5135 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8050 1.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0906 1.5135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5195 0.6885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5769 1.9985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1644 0.7289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9894 0.7289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2443 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9588 1.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6732 3.1635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9588 2.7510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6732 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3877 1.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3877 2.7510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6732 3.9885 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1022 3.1635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8166 3.5760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6629 1.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3304 1.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9978 1.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7429 2.7106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9179 2.7106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7123 1.5135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4267 1.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7123 0.6885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 10 11 1 0 0 0 0 8 6 1 0 0 0 0 6 9 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 16 17 2 0 0 0 0 12 15 2 0 0 0 0 13 18 1 0 0 0 0 17 19 1 0 0 0 0 1 21 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 21 2 0 0 0 0 22 21 1 0 0 0 0 19 20 3 0 0 0 0 13 17 1 0 0 0 0 15 16 1 0 0 0 0 14 12 1 0 0 0 0 8 11 2 0 0 0 0 9 10 2 0 0 0 0 4 7 1 6 0 0 0 1 2 2 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 6 0 0 0 M END " Darolutamide is an androgen receptor (AR) inhibitor. Darolutamide competitively inhibits androgen binding, AR nuclear translocation, and AR-mediated transcription. A major metabolite, keto-darolutamide, exhibited similar in vitro activity to darolutamide. In addition, darolutamide functioned as a progesterone receptor (PR) antagonist in vitro (approximately 1% activity compared to AR). Darolutamide decreased prostate cancer cell proliferation in vitro and tumor volume in mouse xenograft models of prostate cancer f 12 5 1 1 1 1 6 NA 8 3 InChI=1S/C19H19ClN6O2/c1-11(22-19(28)18-8-17(12(2)27)23-24-18)10-26-6-5-16(25-26)13-3-4-14(9-21)15(20)7-13/h3-8,11-12,27H,10H2,1-2H3,(H,22,28)(H,23,24)/t11-,12+/m0/s1 C[C@@H](CN1C=CC(=N1)C1=CC=C(C#N)C(Cl)=C1)NC(=O)C1=NNC(=C1)[C@@H](C)O 19 1 BLIJXOOIHRSQRB-NWDGAFQWSA-N ONP 5449 C50H66Cl4N8O10S2 1145.04 5349 7.53 -5.59 1234423-95-0 218 4 tenapanor 1 " -INDIGO-03252019382D 74 79 0 0 0 0 0 0 0 0999 V2000 -15.1116 8.9277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8261 8.5152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.8261 7.6902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1116 7.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3971 7.6902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3971 8.5152 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -15.1116 6.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3971 6.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6827 6.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6827 7.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6827 8.9277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9682 10.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6827 9.7527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9682 8.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2537 8.9277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2537 9.7527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5405 8.9277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8261 6.0401 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -12.9682 6.0401 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -11.5393 8.5152 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -10.8248 8.9277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.9518 7.8007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1268 7.8007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1103 8.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1103 7.6902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3958 7.2777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3958 6.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6814 6.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9669 6.4527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9669 7.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2524 7.6902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2524 8.5152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5380 8.9277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5380 9.7527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8235 8.5152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8235 7.6902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1090 7.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1090 6.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3945 6.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6801 6.4527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6801 7.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9656 7.6902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3945 7.6902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8936 7.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6080 7.6902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6080 8.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8936 8.9277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1791 8.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1791 7.6902 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8936 9.7528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1791 10.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4646 9.7528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4646 8.9277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4646 7.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7502 6.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4646 6.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7502 7.6902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0357 7.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0357 6.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3225 7.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6080 10.1653 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7502 10.1653 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3212 7.6902 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7337 8.4047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9087 8.4047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9656 8.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2511 8.9277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5367 8.5152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5367 7.6902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8222 7.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8222 6.4527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1077 6.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6068 6.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6068 7.2777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 4 7 2 0 0 0 0 5 10 2 0 0 0 0 5 4 1 0 0 0 0 6 11 1 1 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 12 16 2 0 0 0 0 13 11 2 0 0 0 0 11 14 1 0 0 0 0 2 17 1 0 0 0 0 7 18 1 0 0 0 0 9 19 1 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 2 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 2 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 48 49 1 0 0 0 0 44 49 1 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 47 50 2 0 0 0 0 48 53 2 0 0 0 0 48 47 1 0 0 0 0 49 54 1 1 0 0 0 55 56 1 0 0 0 0 57 58 2 0 0 0 0 58 59 1 0 0 0 0 55 59 2 0 0 0 0 56 54 2 0 0 0 0 54 57 1 0 0 0 0 45 60 1 0 0 0 0 50 61 1 0 0 0 0 52 62 1 0 0 0 0 58 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 2 0 0 0 0 42 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 63 74 1 0 0 0 0 M END " IBSRELA (tenapanor) tablets contain tenapanor hydrochloride as an active ingredient. Tenapanor hydrochloride is a sodium/hydrogen exchanger 3 (NHE3) inhibitor for oral use, an antiporter expressed on the apical surface of the small intestine and colon primarily responsible for the absorption of dietary sodium. In vitro and animal studies indicate its major metabolite, M1, is not active against NHE3. By inhibiting NHE3 on the apical surface of the enterocytes, tenapanor reduces absorption of sodium from the small intestine and colon, resulting in an increase in water secretion into the intestinal lumen, which accelerates intestinal transit time and results in a softer stool consistency. f 24 24 2 0 4 2 27 NA 18 6 InChI=1S/C50H66Cl4N8O10S2/c1-61-31-43(41-27-37(51)29-47(53)45(41)33-61)35-7-5-9-39(25-35)73(65,66)59-15-19-71-23-21-69-17-13-57-49(63)55-11-3-4-12-56-50(64)58-14-18-70-22-24-72-20-16-60-74(67,68)40-10-6-8-36(26-40)44-32-62(2)34-46-42(44)28-38(52)30-48(46)54/h5-10,25-30,43-44,59-60H,3-4,11-24,31-34H2,1-2H3,(H2,55,57,63)(H2,56,58,64)/t43-,44-/m0/s1 CN1C[C@@H](C2=CC=CC(=C2)S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)C2=CC(=CC=C2)[C@@H]2CN(C)CC3=C(Cl)C=C(Cl)C=C23)C2=CC(Cl)=CC(Cl)=C2C1 44 1 DNHPDWGIXIMXSA-CXNSMIOJSA-N ONP 5450 C29H33NO4 459.586 5350 6.67 -5.69 895542-09-3 70 1 trifarotene 1 -arotene " -INDIGO-03252019382D 34 37 0 0 0 0 0 0 0 0999 V2000 -2.4554 -0.6259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1698 -1.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1698 -1.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4554 -2.2759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7409 -1.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7409 -1.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0264 -0.6259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8843 -0.6259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3119 -1.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4025 -0.6259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4026 0.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3119 0.6116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0264 0.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5988 0.6116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3132 0.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3132 -0.6259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5988 -1.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8843 0.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8843 -2.2759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5988 -1.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3132 -2.2759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0277 -1.8634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0277 0.6116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1170 0.6116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1170 1.4366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8315 0.1991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5988 1.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8843 1.8491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3132 1.8491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5988 2.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1140 1.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9209 1.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3334 0.8891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7814 0.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 2 8 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 7 9 1 0 0 0 0 7 13 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 14 18 2 0 0 0 0 17 8 2 0 0 0 0 8 18 1 0 0 0 0 3 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 15 23 1 0 0 0 0 11 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 14 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 23 31 1 0 0 0 0 23 34 1 0 0 0 0 M END " AKLIEF Cream for topical administration contains 0.005% (50 mcg/g) trifarotene. Trifarotene is a terphenyl acid derivative and is a retinoid. Trifarotene is an agonist of retinoic acid receptors (RAR), with particular activity at the gamma subtype of RAR. Stimulation of RAR results in modulation of target genes which are associated with various processes, including cell differentiation and mediation of inflammation. The exact process by which trifarotene ameliorates acne is unknown. f 18 10 1 0 0 1 8 NA 5 2 InChI=1S/C29H33NO4/c1-29(2,3)25-19-23(10-12-26(25)30-14-4-5-15-30)24-18-22(11-13-27(24)34-17-16-31)20-6-8-21(9-7-20)28(32)33/h6-13,18-19,31H,4-5,14-17H2,1-3H3,(H,32,33) CC(C)(C)C1=CC(=CC=C1N1CCCC1)C1=C(OCCO)C=CC(=C1)C1=CC=C(C=C1)C(O)=O 23 1 MFBCDACCJCDGBA-UHFFFAOYSA-N ONP 12 C2H5NO2 75.067 58 -1.59 0.83 546-88-3 49.33 0 acetohydroxamic acid 1 " -INDIGO-08151712082D 5 4 0 0 0 0 0 0 0 0999 V2000 2.0625 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 M END " urease inhibitor f 0 1 1 0 0 1 0 NA 3 2 InChI=1S/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4) CC(=O)NO 2 1 RRUDCFGSUDOHDG-UHFFFAOYSA-N 13 CH4N2O2 76.055 1399 -1.8 0.55 127-07-1 75.35 0 hydroxycarbamide 15 " -INDIGO-08151712082D 5 4 0 0 0 0 0 0 0 0999 V2000 2.0625 -0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 M END " An antineoplastic agent that inhibits DNA synthesis through the inhibition of ribonucleoside diphosphate reductase. f 0 0 1 0 0 1 0 NA 4 3 InChI=1S/CH4N2O2/c2-1(4)3-5/h5H,(H3,2,3,4) NC(=O)NO 2 12 VSNHCAURESNICA-UHFFFAOYSA-N 14 C3H8O2 76.095 4024 -1.06 1.1 57-55-6 40.46 0 propylene glycol 113 " -INDIGO-08151712082D 5 4 0 0 0 0 0 0 0 0999 V2000 2.0625 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 M END " A clear, colorless, viscous organic solvent and diluent used in pharmaceutical preparations. t 0 3 0 0 0 0 1 NA 2 2 InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3 CC(O)CO 0 113 DNIAPMSPPWPWGF-UHFFFAOYSA-N 5966 C13H14ClN3O2 279.72 5558 1.28 -2.42 188116-07-6 45.14 0 imepitoin -toin " -INDIGO-07272214422D 19 21 0 0 0 0 0 0 0 0999 V2000 0.7145 2.0625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -1.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -2.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -2.5070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -1.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7376 -1.4675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6119 -3.1745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4324 -3.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9173 -3.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5817 -4.5094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7613 -4.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2763 -3.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 10 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 14 19 1 0 0 0 0 M END " a GABA-A receptor partial agonist f 6 5 2 0 1 2 1 NA 5 0 InChI=1S/C13H14ClN3O2/c14-10-1-3-11(4-2-10)17-9-12(15-13(17)18)16-5-7-19-8-6-16/h1-4H,5-9H2 ClC1=CC=C(C=C1)N2CC(=NC2=O)N3CCOCC3 19 IQHYCZKIFIHTAI-UHFFFAOYSA-N 16 C2H6OS 78.13 906 -1.38 -0.08 67-68-5 17.07 0 dimethyl sulfoxide 1 " -INDIGO-08151712082D 4 3 0 0 0 0 0 0 0 0999 V2000 1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 M END " A highly polar organic liquid, that is used widely as a chemical solvent. Because of its ability to penetrate biological membranes, it is used as a vehicle for topical application of pharmaceuticals. It is also used to protect tissue during CRYOPRESERVATION. Dimethyl sulfoxide shows a range of pharmacological activity including analgesia and anti-inflammation. f 0 2 0 0 0 0 0 NA 1 0 InChI=1S/C2H6OS/c1-4(2)3/h1-2H3 CS(C)=O 1 1 IAZDPXIOMUYVGZ-UHFFFAOYSA-N 281 C6H9N3O3 171.156 1790 -0.46 -1.46 443-48-1 81.19 0 metronidazole 220 -nidazole " -INDIGO-08151712092D 12 12 0 0 0 0 0 0 0 0999 V2000 -1.9200 -2.3864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4392 -3.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9899 -3.7194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1930 -3.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1498 -2.6821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1336 -1.5895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5519 -4.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4579 -2.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2772 -2.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9691 -2.1580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5502 -1.0062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9304 -1.3760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 M CHG 2 6 1 11 -1 M END " A nitroimidazole used to treat AMEBIASIS; VAGINITIS; TRICHOMONAS INFECTIONS; GIARDIASIS; ANAEROBIC BACTERIA; and TREPONEMAL INFECTIONS. f 3 3 0 0 0 0 3 NA 6 1 InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3 CC1=NC=C(N1CCO)[N+]([O-])=O 6 186 VAOCPAMSLUNLGC-UHFFFAOYSA-N OFP 17 C4H6N2 82.106 1233 0.51 0.83 7554-65-6 28.68 0 fomepizole 6 " -INDIGO-08151712082D 6 6 0 0 0 0 0 0 0 0999 V2000 0.5678 1.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2352 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9803 -0.1553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1553 -0.1553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0997 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 6 1 0 0 0 0 M END " A pyrazole and competitive inhibitor of ALCOHOL DEHYDROGENASE that is used for the treatment of poisoning by ETHYLENE GLYCOL or METHANOL. f 3 1 0 0 0 0 0 NA 2 1 InChI=1S/C4H6N2/c1-4-2-5-6-3-4/h2-3H,1H3,(H,5,6) CC1=CNN=C1 5 6 RIKMMFOAQPJVMX-UHFFFAOYSA-N 18 C4H10N2 86.138 2188 -1.48 0.63 110-85-0 24.06 0 piperazine " -INDIGO-08151712082D 6 6 0 0 0 0 0 0 0 0999 V2000 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 M END " has anthelmintic action f 0 4 0 0 0 0 0 NA 2 2 InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2 C1CNCCN1 4 GLUUGHFHXGJENI-UHFFFAOYSA-N 22 C4H11NO 89.138 787 -0.4 1.2 108-01-0 23.47 0 deanol " -INDIGO-08151712082D 6 5 0 0 0 0 0 0 0 0999 V2000 2.4750 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 M END " An antidepressive agent that has also been used in the treatment of movement disorders. The mechanism of action is not well understood. f 0 4 0 0 0 0 2 NA 2 1 InChI=1S/C4H11NO/c1-5(2)3-4-6/h6H,3-4H2,1-2H3 CN(C)CCO 0 UEEJHVSXFDXPFK-UHFFFAOYSA-N 24 C3H6O3 90.078 1533 -0.73 0.79 50-21-5 57.53 0 lactic acid 12 " -INDIGO-08151712082D 6 5 0 0 0 0 0 0 0 0999 V2000 0.8250 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 M END " A normal intermediate in the fermentation (oxidation, metabolism) of sugar. The concentrated form is used internally to prevent gastrointestinal fermentation. (From Stedman, 26th ed) t 0 2 1 0 0 1 1 NA 3 2 InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6) CC(O)C(O)=O 1 12 JVTAAEKCZFNVCJ-UHFFFAOYSA-N 25 C3H8O3 92.094 1316 -1.54 1.1 56-81-5 60.69 0 glycerol 915 " -INDIGO-08151712082D 6 5 0 0 0 0 0 0 0 0999 V2000 2.4750 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 M END " A trihydroxy sugar alcohol that is an intermediate in carbohydrate and lipid metabolism. It is used as a solvent, emollient, pharmaceutical agent, or sweetening agent. f 0 3 0 0 0 0 2 NA 3 3 InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2 OCC(O)CO 0 912 PEDCQBHIVMGVHV-UHFFFAOYSA-N 27 C6H10O 98.145 1687 0.89 -2.19 77-75-8 20.23 0 methylpentynol " -INDIGO-08151712082D 7 6 0 0 0 0 0 0 0 0999 V2000 -2.5045 1.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7900 2.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2189 2.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0755 1.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3611 1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2066 2.8816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3734 2.8816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 3 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 M END " a tertiary hexanol with hypnotic/sedative and anticonvulsant effects, was used for the treatment of insomnia t 0 4 0 2 0 0 1 NA 1 1 InChI=1S/C6H10O/c1-4-6(3,7)5-2/h1,7H,5H2,2-3H3 CCC(C)(O)C#C 1 QXLPXWSKPNOQLE-UHFFFAOYSA-N 4989 C130H220N44O41 3055.457 5198 -4.68 17034-35-4 1421.45 secretin porcine " -INDIGO-08151712082D 216217 0 0 0 0 0 0 0 0999 V2000 51.6023 3.7048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 51.0274 4.2965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 50.5774 2.7090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 50.7024 0.5299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 51.6273 -1.4472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 51.7522 -3.6264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 52.6771 -5.6035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 51.0774 -6.0076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 48.9027 -5.8200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 46.9530 -4.8387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 44.7783 -4.6510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 42.8286 -3.6697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 40.6539 -3.4821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.7042 -2.5007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.5296 -2.3131 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.5799 -1.3318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.4052 -1.1442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.4555 -0.1628 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2808 0.0248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3311 1.0061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.1565 1.1937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.2068 2.1751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.0321 2.3627 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.0824 3.3440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.9077 3.5316 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9580 4.5130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7834 4.7006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8337 5.6819 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6838 6.8653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 50.0025 3.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.6526 4.6862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.8775 5.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.3676 6.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.8269 6.8138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 50.6206 6.5889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.6519 5.7645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 50.2275 4.0945 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 49.2026 3.0987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 50.9274 1.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.5526 1.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.9777 2.3050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 50.3525 1.9153 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 51.7273 1.5257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 51.0524 -0.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.0772 0.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.6521 -0.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.4520 -0.2494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 52.4271 -1.2452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 51.2773 -0.0618 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 50.2525 -1.0576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 51.9772 -2.8327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.4023 -2.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.7771 -2.6306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 52.1022 -5.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.3520 -3.2223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 52.3272 -4.2181 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 53.7019 -4.6077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.1270 -4.0161 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 51.3023 -5.2139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 51.6523 -6.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.0271 -6.9890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.8269 -6.7869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.0519 -5.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.8518 -5.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.4267 -6.3828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.2017 -7.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.4018 -7.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.4521 -6.3973 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 51.4273 -7.3930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 49.7026 -5.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.2526 -7.2054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 50.2775 -6.2096 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 50.6274 -7.5951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.0525 -7.0034 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 49.9275 -4.8242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47.5279 -5.4303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.5527 -4.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.9778 -3.8429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48.3278 -5.2283 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 47.3029 -6.2241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 45.5782 -4.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.9281 -5.8344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.1283 -6.0365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.9033 -6.8302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.4782 -7.4219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44.1034 -7.0322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46.1531 -5.0407 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 45.8032 -3.6553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.4035 -4.2614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.0784 -1.8802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.4284 -3.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.2034 -4.0593 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 43.0536 -2.8760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.8535 -2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.1786 -5.0551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41.4538 -3.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.8038 -4.6655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.0039 -4.8675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42.0287 -3.8717 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 41.6788 -2.4863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.2792 -3.0924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.3040 -2.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.1039 -1.8946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.3288 -1.1009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.1287 -0.8988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 42.3537 -0.1051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.7788 0.4866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 43.1536 0.0969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 40.0790 -2.8904 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 39.0542 -3.8862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.3295 -2.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3046 -3.1069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.6794 -3.4965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.9044 -2.7028 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 36.6546 -4.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.8795 -3.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.5544 -1.3174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.1548 -1.9235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1796 -0.9277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.9795 -0.7257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.2045 0.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.0044 0.2701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.2293 1.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.6544 1.6555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39.0292 1.2659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.9547 -1.7214 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 34.9298 -2.7172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.2051 -0.9421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5550 -2.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7552 -2.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5302 -3.3233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.1802 -1.9379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.7800 -1.5338 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 33.4301 -0.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.0304 -0.7545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0553 0.2413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4804 0.8329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.8303 -0.5525 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 30.8055 -1.5483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.0807 0.2268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4307 -1.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6556 -0.3649 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.3057 1.0206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.9061 0.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9309 1.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7308 1.6123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9557 2.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7556 2.6080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.9806 3.4018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4057 3.9935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.7805 3.6038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7059 0.6165 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 26.6811 -0.3793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9563 1.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9315 0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3063 0.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5313 0.8041 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 24.2815 -0.9854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5064 -0.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1813 2.1895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7817 1.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8065 2.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2316 3.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4566 3.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2565 4.1666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.8817 4.5563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5816 1.7854 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.5567 0.7897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8320 2.5647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1819 1.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3820 0.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1571 0.1835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3572 -0.0185 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.1322 -0.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7072 -1.4039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.3324 -1.0143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.4069 1.9730 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.0569 3.3585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6573 2.7523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3322 5.1335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6822 3.7481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4572 2.9544 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.3074 4.1378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1072 4.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4323 1.9586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7076 3.7337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6828 2.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0576 2.3483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2825 3.1420 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.0327 1.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2577 2.1462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9326 4.5274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5329 3.9213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5578 4.9171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9829 5.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2078 6.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0077 6.5045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6329 6.8942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3328 4.1233 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.3080 3.1276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5832 4.9026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1582 4.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8082 5.6964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4086 5.0903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0835 7.4715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4334 6.0860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2085 5.2923 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0586 6.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8585 6.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1836 4.2965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4589 6.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0089 4.4841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0338 5.4799 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3837 4.0945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8088 4.6862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6590 5.8696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 30 3 1 0 0 0 0 39 4 1 0 0 0 0 44 5 1 0 0 0 0 51 6 1 0 0 0 0 54 7 1 0 0 0 0 60 8 1 0 0 0 0 70 9 1 0 0 0 0 76 10 1 0 0 0 0 81 11 1 0 0 0 0 89 12 1 0 0 0 0 96 13 1 0 0 0 0 101 14 1 0 0 0 0 111 15 1 0 0 0 0 118 16 1 0 0 0 0 128 17 1 0 0 0 0 135 18 1 0 0 0 0 140 19 1 0 0 0 0 144 20 1 0 0 0 0 154 21 1 0 0 0 0 161 22 1 0 0 0 0 169 23 1 0 0 0 0 179 24 1 0 0 0 0 186 25 1 0 0 0 0 193 26 1 0 0 0 0 201 27 1 0 0 0 0 204 28 1 0 0 0 0 211 29 1 0 0 0 0 37 2 1 6 0 0 0 37 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 32 36 1 0 0 0 0 37 30 1 0 0 0 0 30 38 2 0 0 0 0 42 3 1 6 0 0 0 42 40 1 0 0 0 0 40 41 1 0 0 0 0 42 39 1 0 0 0 0 39 43 2 0 0 0 0 49 4 1 1 0 0 0 49 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 2 0 0 0 0 49 44 1 0 0 0 0 44 50 2 0 0 0 0 5 52 1 0 0 0 0 52 51 1 0 0 0 0 51 53 2 0 0 0 0 57 58 1 0 0 0 0 58 55 1 6 0 0 0 58 56 1 0 0 0 0 56 6 1 1 0 0 0 56 54 1 0 0 0 0 54 59 2 0 0 0 0 68 7 1 1 0 0 0 68 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 65 66 1 0 0 0 0 66 67 2 0 0 0 0 62 67 1 0 0 0 0 68 60 1 0 0 0 0 60 69 2 0 0 0 0 73 74 1 0 0 0 0 74 71 1 1 0 0 0 74 72 1 0 0 0 0 72 8 1 1 0 0 0 72 70 1 0 0 0 0 70 75 2 0 0 0 0 79 9 1 6 0 0 0 79 77 1 0 0 0 0 77 78 1 0 0 0 0 79 76 1 0 0 0 0 76 80 2 0 0 0 0 87 10 1 1 0 0 0 87 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 84 86 2 0 0 0 0 87 81 1 0 0 0 0 81 88 2 0 0 0 0 93 94 1 0 0 0 0 94 90 1 0 0 0 0 94 91 1 0 0 0 0 91 92 1 0 0 0 0 92 11 1 6 0 0 0 92 89 1 0 0 0 0 89 95 2 0 0 0 0 99 12 1 1 0 0 0 99 97 1 0 0 0 0 97 98 1 0 0 0 0 99 96 1 0 0 0 0 96100 2 0 0 0 0 109 13 1 6 0 0 0 109102 1 0 0 0 0 102103 1 0 0 0 0 103104 1 0 0 0 0 104105 1 0 0 0 0 105106 1 0 0 0 0 106107 1 0 0 0 0 106108 2 0 0 0 0 109101 1 0 0 0 0 101110 2 0 0 0 0 115116 1 0 0 0 0 116112 1 0 0 0 0 116113 1 0 0 0 0 113114 1 0 0 0 0 114 14 1 1 0 0 0 114111 1 0 0 0 0 111117 2 0 0 0 0 126 15 1 6 0 0 0 126119 1 0 0 0 0 119120 1 0 0 0 0 120121 1 0 0 0 0 121122 1 0 0 0 0 122123 1 0 0 0 0 123124 1 0 0 0 0 123125 2 0 0 0 0 126118 1 0 0 0 0 118127 2 0 0 0 0 133 16 1 1 0 0 0 133129 1 0 0 0 0 129130 1 0 0 0 0 130131 1 0 0 0 0 130132 2 0 0 0 0 133128 1 0 0 0 0 128134 2 0 0 0 0 138 17 1 6 0 0 0 138136 1 0 0 0 0 136137 1 0 0 0 0 138135 1 0 0 0 0 135139 2 0 0 0 0 141142 1 0 0 0 0 142 18 1 1 0 0 0 142140 1 0 0 0 0 140143 2 0 0 0 0 152 19 1 6 0 0 0 152145 1 0 0 0 0 145146 1 0 0 0 0 146147 1 0 0 0 0 147148 1 0 0 0 0 148149 1 0 0 0 0 149150 1 0 0 0 0 149151 2 0 0 0 0 152144 1 0 0 0 0 144153 2 0 0 0 0 158159 1 0 0 0 0 159155 1 0 0 0 0 159156 1 0 0 0 0 156157 1 0 0 0 0 157 20 1 1 0 0 0 157154 1 0 0 0 0 154160 2 0 0 0 0 167 21 1 6 0 0 0 167162 1 0 0 0 0 162163 1 0 0 0 0 163164 1 0 0 0 0 164165 1 0 0 0 0 164166 2 0 0 0 0 167161 1 0 0 0 0 161168 2 0 0 0 0 177 22 1 1 0 0 0 177170 1 0 0 0 0 170171 1 0 0 0 0 171172 1 0 0 0 0 172173 1 0 0 0 0 173174 1 0 0 0 0 174175 1 0 0 0 0 174176 2 0 0 0 0 177169 1 0 0 0 0 169178 2 0 0 0 0 183184 1 0 0 0 0 184180 1 0 0 0 0 184181 1 0 0 0 0 181182 1 0 0 0 0 182 23 1 6 0 0 0 182179 1 0 0 0 0 179185 2 0 0 0 0 190191 1 0 0 0 0 191187 1 0 0 0 0 191188 1 0 0 0 0 188189 1 0 0 0 0 189 24 1 1 0 0 0 189186 1 0 0 0 0 186192 2 0 0 0 0 199 25 1 6 0 0 0 199194 1 0 0 0 0 194195 1 0 0 0 0 195196 1 0 0 0 0 196197 1 0 0 0 0 196198 2 0 0 0 0 199193 1 0 0 0 0 193200 2 0 0 0 0 26202 1 0 0 0 0 202201 1 0 0 0 0 201203 2 0 0 0 0 208209 1 0 0 0 0 209205 1 0 0 0 0 209206 1 0 0 0 0 206207 1 0 0 0 0 207 27 1 6 0 0 0 207204 1 0 0 0 0 204210 2 0 0 0 0 214215 1 0 0 0 0 215212 1 0 0 0 0 215213 1 0 0 0 0 213 28 1 1 0 0 0 213211 1 0 0 0 0 211216 2 0 0 0 0 M END " f 9 85 36 0 0 36 105 NA 85 52 InChI=1S/C130H220N44O41/c1-59(2)41-79(119(208)173-99(65(13)14)102(134)191)152-94(183)52-148-105(194)76(31-34-92(132)181)157-114(203)82(44-62(7)8)164-116(205)83(45-63(9)10)162-108(197)73(28-22-38-145-128(137)138)154-111(200)77(32-35-93(133)182)158-115(204)81(43-61(5)6)160-107(196)72(27-21-37-144-127(135)136)153-103(192)66(15)151-121(210)88(54-175)169-118(207)87(50-98(189)190)166-110(199)74(29-23-39-146-129(139)140)155-113(202)80(42-60(3)4)161-109(198)75(30-24-40-147-130(141)142)156-122(211)90(56-177)170-117(206)84(46-64(11)12)163-112(201)78(33-36-96(185)186)159-123(212)91(57-178)171-126(215)101(68(17)180)174-120(209)85(47-69-25-19-18-20-26-69)167-125(214)100(67(16)179)172-95(184)53-149-106(195)86(49-97(187)188)165-124(213)89(55-176)168-104(193)71(131)48-70-51-143-58-150-70/h18-20,25-26,51,58-68,71-91,99-101,175-180H,21-24,27-50,52-57,131H2,1-17H3,(H2,132,181)(H2,133,182)(H2,134,191)(H,143,150)(H,148,194)(H,149,195)(H,151,210)(H,152,183)(H,153,192)(H,154,200)(H,155,202)(H,156,211)(H,157,203)(H,158,204)(H,159,212)(H,160,196)(H,161,198)(H,162,197)(H,163,201)(H,164,205)(H,165,213)(H,166,199)(H,167,214)(H,168,193)(H,169,207)(H,170,206)(H,171,215)(H,172,184)(H,173,208)(H,174,209)(H,185,186)(H,187,188)(H,189,190)(H4,135,136,144)(H4,137,138,145)(H4,139,140,146)(H4,141,142,147)/t66-,67+,68+,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,99-,100-,101-/m0/s1 CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC1=CNC=N1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C(C)C)C(N)=O 77 JWQZOTGHUDZFMU-WIDFLDSMSA-N 4991 C4H4Na2O4 162.052 5200 150-90-3 80.26 sodium succinate f NA 28 C5H8O2 100.117 3267 -0.17 -0.19 111-30-8 34.14 0 glutaral " -INDIGO-08151712082D 7 6 0 0 0 0 0 0 0 0999 V2000 1.7605 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0474 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 M END " One of the protein CROSS-LINKING REAGENTS that is used as a disinfectant for sterilization of heat-sensitive equipment and as a laboratory reagent, especially as a fixative. f 0 3 2 0 0 2 4 NA 2 0 InChI=1S/C5H8O2/c6-4-2-1-3-5-7/h4-5H,1-3H2 O=CCCCC=O 2 SXRSQZLOMIGNAQ-UHFFFAOYSA-N 31 C3H6N2O2 102.093 759 -1.19 0.93 68-41-7 64.35 0 cycloserine 5 " -INDIGO-08151712082D 7 7 0 0 1 0 0 0 0 0999 V2000 0.5678 1.9393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 1.1143 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2352 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9803 -0.1553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1553 -0.1553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0997 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8843 0.8843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 M END " Antibiotic substance produced by Streptomyces garyphalus. f 0 2 1 0 0 1 0 NA 4 2 InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/t2-/m1/s1 N[C@@H]1CONC1=O 6 5 DYDCUQKUCUHJBH-UWTATZPHSA-N OFP 32 C4H9NO2 103.121 1262 -2.77 0.55 56-12-2 63.32 0 aminobutyric acid 21 " -INDIGO-08151712082D 7 6 0 0 0 0 0 0 0 0999 V2000 -0.1914 0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3809 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 -0.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 M END " The most common inhibitory neurotransmitter in the central nervous system. f 0 3 1 0 0 1 3 NA 3 2 InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) NCCCC(O)=O 1 21 BTCSSZJGUNDROE-UHFFFAOYSA-N 34 C5H14NO 104.172 3097 -4.36 -1.59 62-49-7 20.23 0 choline 25 " -INDIGO-08151712082D 7 6 0 0 0 0 0 0 0 0999 V2000 2.8875 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 M CHG 1 2 1 M END " A basic constituent of lecithin that is found in many plants and animal organs. It is important as a precursor of acetylcholine, as a methyl donor in various metabolic processes, and in lipid metabolism. f 0 5 0 0 0 0 2 NA 2 1 InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1 C[N+](C)(C)CCO 0 25 OEYIOHPDSNJKLS-UHFFFAOYSA-N OFP 5341 5335 915430-78-3 volanesorsen -rsen Volanesorsen is an antisense oligonucleotide designed to inhibit the formation of apoC-III, a protein that is recognised to regulate both triglyceride metabolism and hepatic clearance of chylomicrons and other triglyceride-rich lipoproteins. The selective binding of volanesorsen to the apoC-III messenger ribonucleic acid (mRNA) within the 3′ untranslated region at base position 489-508 causes the degradation of the mRNA. This binding prevents translation of the protein apoC-III, thus removing an inhibitor of triglyceride clearance and enabling metabolism through an LPL-independent pathway f NA 35 C7H8O 108.14 334 1.1 -0.61 100-51-6 20.23 0 benzyl alcohol 21 " -INDIGO-08151712082D 8 8 0 0 0 0 0 0 0 0999 V2000 0.0000 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 M END " A colorless liquid with a sharp burning taste and slight odor. It is used as a local anesthetic and to reduce pain associated with LIDOCAINE injection. Also, it is used in the manufacture of other benzyl compounds, as a pharmaceutic aid, and in perfumery and flavoring. f 6 1 0 0 0 0 1 NA 1 1 InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2 OCC1=CC=CC=C1 6 21 WVDDGKGOMKODPV-UHFFFAOYSA-N OFM 36 C6H8N2 108.144 172 0.82 0.24 695-34-1 38.91 0 aminopicoline " -INDIGO-08151712082D 8 8 0 0 0 0 0 0 0 0999 V2000 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 2 8 1 0 0 0 0 M END " f 5 1 0 0 0 0 0 NA 2 1 InChI=1S/C6H8N2/c1-5-2-3-8-6(7)4-5/h2-4H,1H3,(H2,7,8) CC1=CC=NC(N)=C1 6 ORLGLBZRQYOWNA-UHFFFAOYSA-N 37 C6H7NO 109.128 1921 0.06 0.46 100-55-0 33.12 0 nicotinyl alcohol nico- " -INDIGO-08151712082D 8 8 0 0 0 0 0 0 0 0999 V2000 0.0000 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 M END " Alcohol analog of NICOTINIC ACID which is a direct-acting peripheral vasodilator that causes flushing and may decrease blood pressure. It is used in vasospasm and threatened GANGRENE. f 5 1 0 0 0 0 1 NA 2 1 InChI=1S/C6H7NO/c8-5-6-2-1-3-7-4-6/h1-4,8H,5H2 OCC1=CN=CC=C1 6 MVQVNTPHUGQQHK-UHFFFAOYSA-N 38 C6H6O2 110.112 3524 0.81 -0.13 108-46-3 40.46 0 resorcinol 46 " -INDIGO-08151712082D 8 8 0 0 0 0 0 0 0 0999 V2000 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 2 8 1 0 0 0 0 M END " an antiseptic and disinfectant used for temporary relief of itching f 6 0 0 0 0 0 0 NA 2 2 InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H OC1=CC(O)=CC=C1 6 46 GHMLBKRAJCXXBS-UHFFFAOYSA-N 39 C6H6O2 110.112 3282 0.81 -0.06 123-31-9 40.46 0 hydroquinone 254 " -INDIGO-08151712082D 8 8 0 0 0 0 0 0 0 0999 V2000 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 M END " skin depigmentation agent f 6 0 0 0 0 0 0 NA 2 2 InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H OC1=CC=C(O)C=C1 6 251 QIGBRXMKCJKVMJ-UHFFFAOYSA-N OFP 40 C5H9N3 111.148 1375 -0.97 0.17 51-45-6 54.7 0 histamine 42 " -INDIGO-08151712082D 8 8 0 0 0 0 0 0 0 0999 V2000 -0.1467 3.1768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1467 2.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 1.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2352 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9803 -0.1553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1553 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0997 0.6294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 M END " An amine derived by enzymatic decarboxylation of HISTIDINE. It is a powerful stimulant of gastric secretion, a constrictor of bronchial smooth muscle, a vasodilator, and also a centrally acting neurotransmitter. f 3 2 0 0 0 0 2 NA 3 2 InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8) NCCC1=CN=CN1 5 41 NTYJJOPFIAHURM-UHFFFAOYSA-N OFM 6001 C14H18N4O2 274.324 5593 1.59 -2.87 6981-18-6 96.28 0 ormetoprim -prim " -INDIGO-07272214422D 20 21 0 0 0 0 0 0 0 0999 V2000 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 5 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 10 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 13 15 4 0 0 0 0 15 16 4 0 0 0 0 9 16 4 0 0 0 0 7 17 4 0 0 0 0 17 18 4 0 0 0 0 3 18 4 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 M END " f 10 4 0 0 0 0 4 NA 6 2 InChI=1S/C14H18N4O2/c1-8-4-11(19-2)12(20-3)6-9(8)5-10-7-17-14(16)18-13(10)15/h4,6-7H,5H2,1-3H3,(H4,15,16,17,18) COC1=CC(C)=C(CC2=C(N)N=C(N)N=C2)C=C1OC 12 KEEYRKYKLYARHO-UHFFFAOYSA-N 41 C5H9N3 111.148 357 -0.7 0.19 105-20-4 54.7 0 betazole " -INDIGO-08151712082D 8 8 0 0 0 0 0 0 0 0999 V2000 -0.1467 3.1768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1467 2.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 1.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2352 0.6294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9803 -0.1553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1553 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0997 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 4 8 1 0 0 0 0 M END " A histamine H2 agonist used clinically to test gastric secretory function. f 3 2 0 0 0 0 2 NA 3 2 InChI=1S/C5H9N3/c6-3-1-5-2-4-7-8-5/h2,4H,1,3,6H2,(H,7,8) NCCC1=NNC=C1 5 JXDFEQONERDKSS-UHFFFAOYSA-N OFM 42 C4H6N2S 114.17 1745 -0.34 -1 60-56-0 15.27 0 thiamazole 33 " -INDIGO-08151712082D 7 7 0 0 0 0 0 0 0 0999 V2000 0.5678 1.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 1.1143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2352 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9803 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1553 -0.1553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0997 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8843 0.8843 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 M END " A thioureylene antithyroid agent that inhibits the formation of thyroid hormones by interfering with the incorporation of iodine into tyrosyl residues of thyroglobulin. This is done by interfering with the oxidation of iodide ion and iodotyrosyl groups through inhibition of the peroxidase enzyme. f 0 1 3 0 0 1 0 NA 2 1 InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7) CN1C=CNC1=S 6 22 PMRYVIKBURPHAH-UHFFFAOYSA-N OFP 43 C7H17N 115.22 3637 2.29 -1.54 123-82-0 26.02 0 tuaminoheptane " -INDIGO-08151712082D 8 7 0 0 0 0 0 0 0 0999 V2000 1.7605 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0474 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 0.6039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 5 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 M END " an adrenergic agent used as a nasal decongestant in the form of the base (for inhalation) or the sulfate salt (topical solution) t 0 7 0 0 0 0 4 NA 1 1 InChI=1S/C7H17N/c1-3-4-5-6-7(2)8/h7H,3-6,8H2,1-2H3 CCCCCC(C)N 0 VSRBKQFNFZQRBM-UHFFFAOYSA-N 44 C7H17N 115.22 3353 2.16 -1.45 105-41-9 26.02 0 methylhexaneamine " -INDIGO-08151712082D 8 7 0 0 0 0 0 0 0 0999 V2000 -0.1914 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3809 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 -0.1105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 M END " sympathomimetic aliphatic amine with vasoconstrictor activity f 0 7 0 0 0 0 3 NA 1 1 InChI=1S/C7H17N/c1-4-6(2)5-7(3)8/h6-7H,4-5,8H2,1-3H3 CCC(C)CC(C)N 0 YAHRDLICUYEDAU-UHFFFAOYSA-N 45 C4H4O4 116.072 3229 -0.17 -0.68 110-17-8 74.6 0 fumaric acid 5 " -INDIGO-08151712082D 8 7 0 0 0 0 0 0 0 0999 V2000 2.0625 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 M END " see also record for ferrous fumarate; use FUMARATES for general fumaric acid esters f 0 0 4 0 0 2 2 NA 4 2 InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+ OC(=O)\C=C\C(O)=O 3 5 VZCYOOQTPOCHFL-OWOJBTEDSA-N 48 C10H22N2O4 234.296 205 8017-89-8 38.66 amyl nitrite 1 -nit- A vasodilator that is administered by inhalation. It is also used recreationally due to its supposed ability to induce euphoria and act as an aphrodisiac. f NA 1 58 C5H5N3O 123.115 2328 -0.68 -0.12 98-96-4 68.87 0 pyrazinamide 8 " -INDIGO-08151712082D 9 9 0 0 0 0 0 0 0 0999 V2000 0.0000 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 M END " A pyrazine that is used therapeutically as an antitubercular agent. f 4 0 1 0 0 1 1 NA 4 1 InChI=1S/C5H5N3O/c6-5(9)4-3-7-1-2-8-4/h1-3H,(H2,6,9) NC(=O)C1=NC=CN=C1 7 8 IPEHBUMCGVEMRF-UHFFFAOYSA-N OFP 49 C4H6O4 118.088 2487 -0.53 0.25 110-15-6 74.6 0 succinic acid 7 " -INDIGO-08151712082D 8 7 0 0 0 0 0 0 0 0999 V2000 -0.1914 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 1.9520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3809 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 -0.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 M END " A water-soluble, colorless crystal with an acid taste that is used as a chemical intermediate, in medicine, the manufacture of lacquers, and to make perfume esters. It is also used in foods as a sequestrant, buffer, and a neutralizing agent. (Hawley's Condensed Chemical Dictionary, 12th ed, p1099; McGraw-Hill Dictionary of Scientific and Technical Terms, 4th ed, p1851) f 0 2 2 0 0 2 3 NA 4 2 InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) OC(=O)CCC(O)=O 2 7 KDYFGRWQOYBRFD-UHFFFAOYSA-N 50 C5H11NO2 117.148 347 -8.17 -1.96 590-46-5 40.13 0 betaine 10 " -INDIGO-08151712082D 8 7 0 0 0 0 0 0 0 0999 V2000 0.4125 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 1.4289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 M CHG 2 2 1 7 -1 M END " A naturally occurring compound that has been of interest for its role in osmoregulation. As a drug, betaine hydrochloride has been used as a source of hydrochloric acid in the treatment of hypochlorhydria. Betaine has also been used in the treatment of liver disorders, for hyperkalemia, for homocystinuria, and for gastrointestinal disturbances. (From Martindale, The Extra Pharmacopoeia, 30th ed, p1341) f 0 4 1 0 0 1 2 NA 3 0 InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3 C[N+](C)(C)CC([O-])=O 1 10 KWIUHFFTVRNATP-UHFFFAOYSA-N OFP 51 C4H9NO3 119.12 1263 -3.97 0.58 924-49-2 83.55 0 aminohydroxybutyric acid -gab- " -INDIGO-08151712082D 8 7 0 0 0 0 0 0 0 0999 V2000 -0.1914 0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3809 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 -0.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 M END " t 0 3 1 0 0 1 3 NA 4 3 InChI=1S/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8) NCC(O)CC(O)=O 1 YQGDEPYYFWUPGO-UHFFFAOYSA-N 52 C3H8N2O3 120.108 3414 -1.31 -0.56 140-95-4 81.59 0 oxymethurea " -INDIGO-08151712082D 8 7 0 0 0 0 0 0 0 0999 V2000 1.7605 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 1.8414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 1.8414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0474 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 M END " f 0 2 1 0 0 1 2 NA 5 4 InChI=1S/C3H8N2O3/c6-1-4-3(8)5-2-7/h6-7H,1-2H2,(H2,4,5,8) OCNC(=O)NCO 3 QUBQYFYWUJJAAK-UHFFFAOYSA-N 53 C3H8N2OS 120.17 3391 -0.77 -1.27 15599-39-0 44.29 0 noxytiolin " -INDIGO-08151712082D 7 6 0 0 0 0 0 0 0 0999 V2000 -0.1914 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 1.1270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.1105 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 1.1270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3809 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 M END " Local antibacterial that probably acts by releasing formaldehyde in aqueous solutions. It is used for THERAPEUTIC IRRIGATION of infected body cavities - bladder, peritoneum, etc. and as a spray for burns. f 0 2 1 0 0 1 1 NA 3 3 InChI=1S/C3H8N2OS/c1-4-3(7)5-2-6/h6H,2H2,1H3,(H2,4,5,7) CNC(=S)NCO 1 JLMHZVYLAQPMOZ-UHFFFAOYSA-N 54 C4H11NO3 121.136 2771 -0.94 0.76 77-86-1 86.71 0 trometamol 1 " -INDIGO-08151712082D 8 7 0 0 0 0 0 0 0 0999 V2000 1.6500 1.4289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1914 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 M END " An organic amine proton acceptor. It is used in the synthesis of surface-active agents and pharmaceuticals; as an emulsifying agent for cosmetic creams and lotions, mineral oil and paraffin wax emulsions, as a biological buffer, and used as an alkalizer. (From Merck, 11th ed; Martindale, The Extra Pharmacopoeia, 30th ed, p1424) f 0 4 0 0 0 0 3 NA 4 4 InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2 NC(CO)(CO)CO 0 1 LENZDBCJOHFCAS-UHFFFAOYSA-N OFP 55 C3H7NO2S 121.15 769 -2.35 -0.72 52-90-4 63.32 0 cysteine 14 " -INDIGO-08151712082D 7 6 0 0 1 0 0 0 0 0999 V2000 2.0625 0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8250 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 2.1434 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 M END " A thiol-containing non-essential amino acid that is oxidized to form CYSTINE. f 0 2 1 0 0 1 2 NA 3 2 InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1 N[C@@H](CS)C(O)=O 1 11 XUJNEKJLAYXESH-REOHCLBHSA-N OFP 56 C6H6N2O 122.127 1906 -0.21 -0.39 98-92-0 55.98 0 nicotinamide 697 nico- " -INDIGO-08151712082D 9 9 0 0 0 0 0 0 0 0999 V2000 0.0000 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 M END " An important compound functioning as a component of the coenzyme NAD. Its primary significance is in the prevention and/or cure of blacktongue and PELLAGRA. Most animals cannot manufacture this compound in amounts sufficient to prevent nutritional deficiency and it therefore must be supplemented through dietary intake. f 5 0 1 0 0 1 1 NA 3 1 InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9) NC(=O)C1=CN=CC=C1 7 690 DFPAKSUCGFBDDF-UHFFFAOYSA-N OFP 57 C6H5NO2 123.111 2835 0.8 -0.17 59-67-6 50.19 0 nicotinic acid 94 nico- " -INDIGO-08151712082D 9 9 0 0 0 0 0 0 0 0999 V2000 0.0000 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 M END " A water-soluble vitamin of the B complex occurring in various animal and plant tissues. It is required by the body for the formation of coenzymes NAD and NADP. It has PELLAGRA-curative, vasodilating, and antilipemic properties. f 5 0 1 0 0 1 1 NA 3 1 InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) OC(=O)C1=CN=CC=C1 7 63 PVNIIMVLHYAWGP-UHFFFAOYSA-N OFP 90 C4H9NO2S 135.18 1653 -0.57 -0.95 2485-62-3 52.32 0 mecysteine -steine " -INDIGO-08151712082D 8 7 0 0 1 0 0 0 0 0999 V2000 -0.1914 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9520 1.9520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3809 1.1270 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 1 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 M END " f 0 3 1 0 0 1 3 NA 3 1 InChI=1S/C4H9NO2S/c1-7-4(6)3(5)2-8/h3,8H,2,5H2,1H3/t3-/m0/s1 COC(=O)[C@@H](N)CS 2 MCYHPZGUONZRGO-VKHMYHEASA-N 59 C7H8O2 124.139 1334 1.32 -0.27 90-05-1 29.46 0 guaiacol 1 " -INDIGO-08151712082D 9 9 0 0 0 0 0 0 0 0999 V2000 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 M END " An agent thought to have disinfectant properties and used as an expectorant. (From Martindale, The Extra Pharmacopoeia, 30th ed, p747) f 6 1 0 0 0 0 1 NA 2 1 InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3 COC1=CC=CC=C1O 6 1 LHGVFZTZFXWLCP-UHFFFAOYSA-N 60 C3H8OS2 124.22 3150 0.18 -1.65 59-52-9 20.23 0 dimercaprol 1 " -INDIGO-08151712082D 6 5 0 0 0 0 0 0 0 0999 V2000 2.4750 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -1.4289 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 M END " An anti-gas warfare agent that is effective against Lewisite (dichloro(2-chlorovinyl)arsine) and formerly known as British Anti-Lewisite or BAL. It acts as a chelating agent and is used in the treatment of arsenic, gold, and other heavy metal poisoning. f 0 3 0 0 0 0 2 NA 1 1 InChI=1S/C3H8OS2/c4-1-3(6)2-5/h3-6H,1-2H2 OCC(S)CS 0 1 WQABCVAJNWAXTE-UHFFFAOYSA-N OFP 61 CH3O5P 126.004 1241 -2.17 -0.88 4428-95-9 94.83 0 foscarnet 1 fos- " -INDIGO-08151712082D 7 6 0 0 0 0 0 0 0 0999 V2000 0.1105 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 M END " An antiviral agent used in the treatment of cytomegalovirus retinitis. Foscarnet also shows activity against human herpesviruses and HIV. f 0 0 1 0 0 1 1 NA 5 3 InChI=1S/CH3O5P/c2-1(3)7(4,5)6/h(H,2,3)(H2,4,5,6) OC(=O)P(O)(O)=O 2 1 ZJAOAACCNHFJAH-UHFFFAOYSA-N OFP 62 C4H5F3O 126.078 3242 1.46 -1.05 406-90-6 9.23 0 fluroxene -flurane " -INDIGO-08151712082D 8 7 0 0 0 0 0 0 0 0999 V2000 2.8875 -2.1434 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 -1.0164 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 -1.8414 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 M END " f 0 2 2 0 3 0 3 NA 1 0 InChI=1S/C4H5F3O/c1-2-8-3-4(5,6)7/h2H,1,3H2 FC(F)(F)COC=C 1 DLEGDLSLRSOURQ-UHFFFAOYSA-N 64 C6H6O3 126.111 2153 0.14 -0.55 108-73-6 60.69 0 phloroglucinol " -INDIGO-08151712082D 9 9 0 0 0 0 0 0 0 0999 V2000 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 2 9 1 0 0 0 0 M END " A trinitrobenzene derivative with antispasmodic properties that is used primarily as a laboratory reagent. f 6 0 0 0 0 0 0 NA 3 3 InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H OC1=CC(O)=CC(O)=C1 6 QCDYQQDYXPDABM-UHFFFAOYSA-N 4559 Cl2Ra 293.92 4800 -1.32 -0.6 444811-40-9 radium Ra 223 dichloride 1 " -INDIGO-08151712132D 3 2 0 0 0 0 0 0 0 0999 V2000 -0.3536 0.2946 0.0000 Ra 0 0 0 0 0 0 0 0 0 0 0 0 0.4714 0.2946 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1786 0.2946 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 M ISO 1 1 223 M END " f 0 0 0 0 2 0 0 NA 0 0 InChI=1S/2ClH.Ra/h2*1H;/q;;+2/p-2/i;;1-3 Cl[223Ra]Cl 0 1 RWRDJVNMSZYMDV-SIUYXFDKSA-L OFP 65 C4H6N4O 126.119 1994 -0.56 -0.01 360-97-4 97.79 0 orazamide " -INDIGO-08151712082D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.1467 2.3518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 1.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2822 2.3518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2352 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0198 0.8843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9803 -0.1553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1553 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0997 0.6294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 M END " f 3 0 1 0 0 1 1 NA 5 3 InChI=1S/C4H6N4O/c5-3-2(4(6)9)7-1-8-3/h1H,5H2,(H2,6,9)(H,7,8) NC(=O)C1=C(N)NC=N1 6 DVNYTAVYBRSTGK-UHFFFAOYSA-N 66 C5H5NOS 127.16 3508 -0.59 -1.63 15922-78-8 26.94 0 pyrithione " -INDIGO-08151712082D 8 8 0 0 0 0 0 0 0 0999 V2000 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 7 8 1 0 0 0 0 M CHG 2 1 -1 2 1 M END " split from cephalosporin molecule; some metal complexes of this have fumarate reductase inhibitory activity and may be useful against trypanosomes; RN given refers to parent cpd; structure f 5 0 0 0 0 0 0 NA 2 0 InChI=1S/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,8H [O-][N+]1=C(S)C=CC=C1 6 FGVVTMRZYROCTH-UHFFFAOYSA-N OFM 68 C4H4N2OS 128.15 2640 -0.59 -1.58 141-90-2 41.13 0 thiouracil -thiouracil " -INDIGO-08151712082D 8 8 0 0 0 0 0 0 0 0999 V2000 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 M END " Occurs in seeds of Brassica and Crucifera species. Thiouracil has been used as antithyroid, coronary vasodilator, and in congestive heart failure although its use has been largely supplanted by other drugs. It is known to cause blood dyscrasias and suspected of terato- and carcinogenesis. f 0 0 4 0 0 2 0 NA 3 2 InChI=1S/C4H4N2OS/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8) O=C1NC(=S)NC=C1 8 ZEMGGZBWXRYJHK-UHFFFAOYSA-N 70 C2H2Cl2O2 128.94 862 0.88 -0.25 2156-56-1 37.3 0 dichloroacetic acid " -INDIGO-08151712082D 6 5 0 0 0 0 0 0 0 0999 V2000 0.8250 1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.7145 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 M END " A derivative of ACETIC ACID that contains two CHLORINE atoms attached to its methyl group. f 0 1 1 0 2 1 1 NA 2 1 InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6) OC(=O)C(Cl)Cl 1 JXTHNDFMNIQAHM-UHFFFAOYSA-N 71 C4H4FN3O 129.094 1188 -1.64 -1.78 2022-85-7 67.48 0 flucytosine 21 " -INDIGO-08151712082D 9 9 0 0 0 0 0 0 0 0999 V2000 0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 M END " A fluorinated cytosine analog that is used as an antifungal agent. f 0 0 4 0 1 2 0 NA 4 2 InChI=1S/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9) NC1=NC(=O)NC=C1F 7 11 XRECTZIEBJDKEO-UHFFFAOYSA-N OFP 73 C6H11NO2 129.159 2819 -2.22 -0.13 68506-86-5 63.32 0 vigabatrin 8 -gab- " -INDIGO-08151712082D 9 8 0 0 0 0 0 0 0 0999 V2000 4.6184 2.6664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0474 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 2 8 1 0 0 0 0 8 9 2 0 0 0 0 M END " The precise mechanism of vigabatrin's anti-seizure effect is unknown, but it is believed to be the result of its action as an irreversible inhibitor of gamma-aminobutyric acid transaminase (GABA-T), the enzyme responsible for the metabolism of the inhibitory neurotransmitter GABA. This action results in increased levels of GABA in the central nervous system. t 0 3 3 0 0 1 4 NA 3 2 InChI=1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9) NC(CCC(O)=O)C=C 2 8 PJDFLNIOAUIZSL-UHFFFAOYSA-N OFP 5804 C33H35F4N3O2 581.656 5494 7.62 -6.42 1346623-17-3 61.44 2 avacopan " -INDIGO-04012211542D 42 46 0 0 1 0 0 0 0 0999 V2000 1.3222 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3222 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3222 -1.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6078 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6078 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 -1.7116 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 -0.4741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 0.7634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 2.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 2.0009 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4656 1.1759 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1801 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6091 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6091 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3235 -0.4741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3235 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9910 -1.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7360 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9110 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6561 -1.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 2.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 2.0009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 3.2384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 3.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 4.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6091 4.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3235 4.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3235 3.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6091 3.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0380 4.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6091 5.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6091 6.5384 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4341 5.7134 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7841 5.7134 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 4 8 1 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 6 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 17 22 4 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 24 28 1 0 0 0 0 15 29 1 6 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 36 37 4 0 0 0 0 32 37 4 0 0 0 0 35 38 1 0 0 0 0 34 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 M END " Avacopan is a complement 5a receptor (C5aR) antagonist that inhibits the interaction between C5aR and the anaphylatoxin C5a. Avacopan blocks C5a-mediated neutrophil activation and migration. The precise mechanism by which avacopan exerts a therapeutic effect in patients with ANCA-associated vasculitis has not been definitively established. f 18 13 2 0 4 2 7 NA 5 2 InChI=1S/C33H35F4N3O2/c1-20-12-15-25(19-27(20)33(35,36)37)39-31(41)26-10-6-18-40(32(42)29-21(2)7-5-11-28(29)34)30(26)22-13-16-24(17-14-22)38-23-8-3-4-9-23/h5,7,11-17,19,23,26,30,38H,3-4,6,8-10,18H2,1-2H3,(H,39,41)/t26-,30-/m0/s1 CC1=C(C(=CC=C1)F)C(=O)N2CCC[C@@H]([C@@H]2C3=CC=C(C=C3)NC4CCCC4)C(=O)NC5=CC(=C(C=C5)C)C(F)(F)F 31 PUKBOVABABRILL-YZNIXAGQSA-N ONP 5805 C20H18ClF2N5O3 449.84 5495 3.64 -3.91 1492952-76-7 103.37 0 asciminib " -INDIGO-04012211542D 31 34 0 0 1 0 0 0 0 0999 V2000 1.4289 7.1786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 6.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 7.1786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 8.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 8.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 9.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 9.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 10.4786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 10.8911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 11.3036 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 11.6055 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 10.1766 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 9.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 8.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 5.9411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 5.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 4.7036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 4.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.4661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 2.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 2.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 2.1965 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1830 1.5291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 2.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 4.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8007 3.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6077 3.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0202 4.0135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4681 4.6266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 7 13 4 0 0 0 0 13 14 4 0 0 0 0 4 14 4 0 0 0 0 2 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 1 0 0 0 22 24 1 0 0 0 0 19 24 1 0 0 0 0 18 25 4 0 0 0 0 25 26 1 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 26 30 4 0 0 0 0 25 31 4 0 0 0 0 15 31 4 0 0 0 0 M STY 1 1 DAT M SLB 1 1 1 M SAL 1 1 29 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DA ALL 1 1 M SED 1 IMPL_H1 M END " Asciminib is an ABL/BCR-ABL1 tyrosine kinase inhibitor. Asciminib inhibits the ABL1 kinase activity of the BCR­ABL1 fusion protein, by binding to the ABL myristoyl pocket. In studies conducted in vitro or in animal models of CML, asciminib showed activity against wild-type BCR-ABL1 and several mutant forms of the kinase, including the T315I mutation. f 14 5 1 0 3 1 6 NA 8 3 InChI=1S/C20H18ClF2N5O3/c21-20(22,23)31-15-3-1-13(2-4-15)26-19(30)12-9-16(17-5-7-25-27-17)18(24-10-12)28-8-6-14(29)11-28/h1-5,7,9-10,14,29H,6,8,11H2,(H,25,27)(H,26,30)/t14-/m1/s1 O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cc[nH]n2)c1 23 VOVZXURTCKPRDQ-CQSZACIVSA-N ONP 5947 C20H22N4O6S 446.48 5539 3.66 -4.93 58306-30-2 127.35 0 febantel -antel " -INDIGO-07272214422D 31 32 0 0 0 0 0 0 0 0999 V2000 -0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 11 16 4 0 0 0 0 9 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 7 19 4 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 21 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 M END " f 12 4 4 0 0 4 8 NA 10 3 InChI=1S/C20H22N4O6S/c1-28-12-17(25)21-16-11-14(31-13-7-5-4-6-8-13)9-10-15(16)22-18(23-19(26)29-2)24-20(27)30-3/h4-11H,12H2,1-3H3,(H,21,25)(H2,22,23,24,26,27) COCC(=O)NC1=CC(SC2=CC=CC=C2)=CC=C1N=C(NC(=O)OC)NC(=O)OC 16 HMCCXLBXIJMERM-UHFFFAOYSA-N 74 C4H11N5 129.167 1725 -1.43 -1.97 657-24-9 88.99 0 metformin 669 -formin " -INDIGO-08151712082D 9 8 0 0 0 0 0 0 0 0999 V2000 2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 1.4289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 M END " A biguanide hypoglycemic agent used in the treatment of non-insulin-dependent diabetes mellitus not responding to dietary modification. Metformin improves glycemic control by improving insulin sensitivity and decreasing intestinal absorption of glucose. (From Martindale, The Extra Pharmacopoeia, 30th ed, p289) f 0 2 2 0 0 2 0 NA 5 4 InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8) CN(C)C(=N)NC(N)=N 5 395 XZWYZXLIPXDOLR-UHFFFAOYSA-N OFP 75 C8H19N 129.247 1978 2.69 -2.14 543-82-8 26.02 0 octodrine -drine " -INDIGO-08151712082D 9 8 0 0 0 0 0 0 0 0999 V2000 1.7605 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0474 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 0.6039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 6 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 M END " 1,3-dimethylamylamine (1,3-DMAA) analog t 0 8 0 0 0 0 4 NA 1 1 InChI=1S/C8H19N/c1-7(2)5-4-6-8(3)9/h7-8H,4-6,9H2,1-3H3 CC(C)CCCC(C)N 0 QNIVIMYXGGFTAK-UHFFFAOYSA-N 76 C4H3FN2O2 130.078 26 -0.58 -1.35 51-21-8 58.2 0 fluorouracil 35 -racil " -INDIGO-08151712082D 9 9 0 0 0 0 0 0 0 0999 V2000 0.7145 2.0625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 2 0 0 0 0 M END " A pyrimidine analog that is an antineoplastic antimetabolite. It interferes with DNA synthesis by blocking the THYMIDYLATE SYNTHETASE conversion of deoxyuridylic acid to thymidylic acid. f 0 0 4 0 1 2 0 NA 4 2 InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) FC1=CNC(=O)NC1=O 8 27 GHASVSINZRGABV-UHFFFAOYSA-N OFP 77 C5H9NO3 131.131 166 -3.42 0.12 106-60-5 80.39 0 aminolevulinic acid 3 " -INDIGO-08151712082D 9 8 0 0 0 0 0 0 0 0999 V2000 1.7605 1.8414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 2.6664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0474 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 M END " A compound produced from succinyl-CoA and GLYCINE as an intermediate in heme synthesis. It is used as a PHOTOCHEMOTHERAPY for actinic KERATOSIS. f 0 3 2 0 0 2 4 NA 4 2 InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9) NCC(=O)CCC(O)=O 2 3 ZGXJTSGNIOSYLO-UHFFFAOYSA-N OFP 78 C6H13NO2 131.175 1557 -1.67 -0.27 61-90-5 63.32 0 leucine 59 " -INDIGO-08151712082D 9 8 0 0 1 0 0 0 0 0999 V2000 -0.1914 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 1.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9520 1.9520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3809 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 -0.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 6 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 M END " An essential branched-chain amino acid important for hemoglobin formation. f 0 5 1 0 0 1 3 NA 3 2 InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1 CC(C)C[C@H](N)C(O)=O 1 23 ROHFNLRQFUQHCH-YFKPBYRVSA-N 79 C6H13NO2 131.175 163 -2.23 -0.46 60-32-2 63.32 0 aminocaproic acid 34 " -INDIGO-08151712082D 9 8 0 0 0 0 0 0 0 0999 V2000 1.0461 1.4289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0474 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 M END " An antifibrinolytic agent that acts by inhibiting plasminogen activators which have fibrinolytic properties. f 0 5 1 0 0 1 5 NA 3 2 InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9) NCCCCCC(O)=O 1 27 SLXKOJJOQWFEFD-UHFFFAOYSA-N OFP 81 C6H12O3 132.159 2058 1.07 0.13 123-63-7 27.69 0 paraldehyde " -INDIGO-08151712082D 9 9 0 0 0 0 0 0 0 0999 V2000 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 2 9 1 0 0 0 0 M END " A hypnotic and sedative with anticonvulsant effects. However, because of the hazards associated with its administration, its tendency to react with plastic, and the risks associated with its deterioration, it has largely been superseded by other agents. It is still occasionally used to control status epilepticus resistant to conventional treatment. (From Martindale, The Extra Pharmacopoeia, 30th ed, p608-9) f 0 6 0 0 0 0 0 NA 3 0 InChI=1S/C6H12O3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3 CC1OC(C)OC(C)O1 4 SQYNKIJPMDEDEG-UHFFFAOYSA-N 82 C5H12N2O2 132.163 3401 -2.85 0.11 70-26-8 89.34 0 ornithine " -INDIGO-08151712082D 9 8 0 0 1 0 0 0 0 0999 V2000 1.7605 1.8414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 1.8414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6184 2.6664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0474 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 6 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 M END " An amino acid produced in the urea cycle by the splitting off of urea from arginine. f 0 4 1 0 0 1 4 NA 4 3 InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1 NCCC[C@H](N)C(O)=O 1 AHLPHDHHMVZTML-BYPYZUCNSA-N 83 C7H16O2 132.203 2259 0.82 -0.21 115-76-4 40.46 0 prenderol " -INDIGO-08151712082D 9 8 0 0 0 0 0 0 0 0999 V2000 2.6664 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1914 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 2.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 M END " f 0 7 0 0 0 0 4 NA 2 2 InChI=1S/C7H16O2/c1-3-7(4-2,5-8)6-9/h8-9H,3-6H2,1-2H3 CCC(CC)(CO)CO 0 XRVCFZPJAHWYTB-UHFFFAOYSA-N 85 C4H7NO4 133.103 1550 -2.41 0.03 56-84-8 100.62 0 aspartic acid 18 " -INDIGO-08151712082D 9 8 0 0 1 0 0 0 0 0999 V2000 1.9520 1.9520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1914 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 1.9520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3809 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 -0.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 M END " One of the non-essential amino acids commonly occurring in the L-form. It is found in animals and plants, especially in sugar cane and sugar beets. It may be a neurotransmitter. f 0 2 2 0 0 2 3 NA 5 3 InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 N[C@@H](CC(O)=O)C(O)=O 2 13 CKLJMWTZIZZHCS-REOHCLBHSA-N 5909 5501 2444308-95-4 regdanvimab -vimab " Mrv2114 03092214380D 0 0 0 0 0 999 V3000 M V30 BEGIN CTAB M V30 COUNTS 0 0 0 0 0 M V30 BEGIN ATOM M V30 END ATOM M V30 END CTAB M END " Regdanvimab is a recombinant human IgG1 monoclonal antibody that binds to the receptor binding domain (RBD) of the spike(s) protein of SARS-CoV-2 consequently blocking cellular entry and SARS-CoV-2 infection. f NA 6126 5639 9002-07-07 trypsin " Mrv2114 07272211020D 0 0 0 0 0 999 V3000 M V30 BEGIN CTAB M V30 COUNTS 0 0 0 0 0 M V30 BEGIN ATOM M V30 END ATOM M V30 END CTAB M END " A serine endopeptidase that is formed from TRYPSINOGEN in the pancreas. It is converted into its active form by ENTEROPEPTIDASE in the small intestine. It catalyzes hydrolysis of the carboxyl group of either arginine or lysine. EC 3.4.21.4 f NA 86 C4H7NO2S 133.17 2670 -1.51 -0.2 444-27-9 49.33 0 timonacic -cic " -INDIGO-08151712082D 8 8 0 0 0 0 0 0 0 0999 V2000 -0.1467 2.3518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 1.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2822 2.3518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2352 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9803 -0.1553 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1553 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0997 0.6294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 M END " t 0 3 1 0 0 1 1 NA 3 2 InChI=1S/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7) OC(=O)C1CSCN1 5 DZLNHFMRPBPULJ-UHFFFAOYSA-N 284 C9H17NO2 171.24 1264 -0.66 -1.6 60142-96-3 63.32 0 gabapentin 613 -gab- " -INDIGO-08151712092D 12 12 0 0 0 0 0 0 0 0999 V2000 0.3562 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 11 12 1 0 0 0 0 M END " The mechanism by which gabapentin exerts its analgesic action is unknown, but in animal models of analgesia, gabapentin prevents allodynia (pain-related behavior in response to a normally innocuous stimulus) and hyperalgesia (exaggerated response to painful stimuli). In particular, gabapentin prevents pain-related responses in several models of neuropathic pain in rats or mice (e.g., spinal nerve ligation models, streptozocin-induced diabetes model, spinal cord injury model, acute herpes zoster infection model). Gabapentin also decreases pain-related responses after peripheral inflammation (carrageenan footpad test, late phase of formalin test). Gabapentin did not alter immediate pain-related behaviors (rat tail flick test, formalin footpad acute phase, acetic acid abdominal constriction test, footpad heat irradiation test). The mechanism by which gabapentin exerts its anticonvulsant action is unknown, but in animal test systems designed to detect anticonvulsant activity, gabapentin prevents seizures as do other marketed anticonvulsants. Gabapentin exhibits antiseizure activity in mice and rats in both the maximal electroshock and pentylenetetrazole seizure models and other preclinical models (e.g., strains with genetic epilepsy, etc.). Gabapentin is structurally related to the neurotransmitter GABA (gamma-aminobutyric acid) but it does not modify GABAA or GABAB radioligand binding, it is not converted metabolically into GABA or a GABA agonist, and it is not an inhibitor of GABA uptake or degradation. Gabapentin was tested in radioligand binding assays at concentrations up to 100 uM and did not exhibit affinity for a number of other common receptor sites, including benzodiazepine, glutamate, N-methyl-D-aspartate (NMDA), quisqualate, kainate, strychnine-insensitive or strychnine-sensitive glycine, alpha 1, alpha 2, or beta adrenergic, adenosine A1 or A2, cholinergic muscarinic or nicotinic, dopamine D1 or D2, histamine H1, serotonin S1 or S2, opiate mu, delta or kappa, cannabinoid 1, voltage-sensitive calcium channel sites labeled with nitrendipine or diltiazem, or at voltage-sensitive sodium channel sites labeled with batrachotoxinin A 20-alpha-benzoate. Furthermore, gabapentin did not alter the cellular uptake of dopamine, noradrenaline, or serotonin. In vitro studies with radiolabeled gabapentin have revealed a gabapentin binding site in areas of rat brain including neocortex and hippocampus. A high-affinity binding protein in animal brain tissue has been identified as an auxiliary subunit of voltage-activated calcium channels. f 0 8 1 0 0 1 3 NA 3 2 InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) NCC1(CC(O)=O)CCCCC1 5 416 UGJMXCAKCUNAIE-UHFFFAOYSA-N OFP 87 C9H11N 133.194 2715 1.48 -1.95 155-09-9 26.02 0 tranylcypromine 6 " -INDIGO-08151712082D 10 11 0 0 1 0 0 0 0 0999 V2000 0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1270 -1.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -1.9520 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4125 -2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -3.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 -3.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 -3.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 -2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 -1.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 1 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 M END " A propylamine formed from the cyclization of the side chain of amphetamine. This monoamine oxidase inhibitor is effective in the treatment of major depression, dysthymic disorder, and atypical depression. It also is useful in panic and phobic disorders. (From AMA Drug Evaluations Annual, 1994, p311) f 6 3 0 0 0 0 1 NA 1 1 InChI=1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2/t8-,9+/m0/s1 N[C@@H]1C[C@H]1C1=CC=CC=C1 9 6 AELCINSCMGFISI-DTWKUNHWSA-N OFP 88 C5H5N5 135.13 89 -0.15 -1.07 73-24-5 80.48 0 adenine 93 " -INDIGO-08151712082D 10 11 0 0 0 0 0 0 0 0999 V2000 3.2789 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 1.0799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2949 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 -0.2549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 6 10 1 0 0 0 0 M END " A purine base and a fundamental unit of ADENINE NUCLEOTIDES. f 5 0 0 0 0 0 0 NA 5 2 InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) NC1=NC=NC2=C1NC=N2 10 91 GFFGJBXGBJISGV-UHFFFAOYSA-N 89 C8H9NO 135.166 54 1.16 -1.53 103-84-4 29.1 0 acetanilide " -INDIGO-08151712082D 10 10 0 0 0 0 0 0 0 0999 V2000 0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 M END " a phenylacetamide; use ACETANILIDES for the plural group meaning of the singular term f 6 1 1 0 0 1 1 NA 2 1 InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10) CC(=O)NC1=CC=CC=C1 8 FZERHIULMFGESH-UHFFFAOYSA-N 224 C7H17N2O2 161.224 358 -4.01 -2.8 674-38-4 52.32 0 bethanechol 45 " -INDIGO-08151712082D 11 10 0 0 0 0 0 0 0 0999 V2000 0.0000 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 2.8579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M CHG 1 4 1 M END " A slowly hydrolyzing muscarinic agonist with no nicotinic effects. Bethanechol is generally used to increase smooth muscle tone, as in the GI tract following abdominal surgery or in urinary retention in the absence of obstruction. It may cause hypotension, HEART RATE changes, and BRONCHIAL SPASM. t 0 6 1 0 0 1 4 NA 4 1 InChI=1S/C7H16N2O2/c1-6(11-7(8)10)5-9(2,3)4/h6H,5H2,1-4H3,(H-,8,10)/p+1 CC(C[N+](C)(C)C)OC(N)=O 2 18 NZUPCNDJBJXXRF-UHFFFAOYSA-O OFP 91 C9H13N 135.21 1562 1.74 -1.89 156-34-3 26.02 0 levamfetamine " -INDIGO-08151712082D 10 10 0 0 1 0 0 0 0 0999 V2000 0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 6 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 M END " f 6 3 0 0 0 0 2 NA 1 1 InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/t8-/m1/s1 C[C@@H](N)CC1=CC=CC=C1 6 KWTSXDURSIMDCE-MRVPVSSYSA-N 1074 C14H16N2O3 260.293 1866 1.8 -2.8 54063-51-3 88.07 0 nadoxolol -olol " -INDIGO-08151712092D 19 20 0 0 0 0 0 0 0 0999 V2000 1.0751 -1.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3584 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0751 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7877 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3604 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7877 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5003 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3604 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0751 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5003 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2129 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5003 -0.7372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -1.9740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2129 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2148 -0.3247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 11 13 2 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 M END " t 10 3 1 0 0 1 5 NA 5 3 InChI=1S/C14H16N2O3/c15-14(16-18)8-11(17)9-19-13-7-3-5-10-4-1-2-6-12(10)13/h1-7,11,17-18H,8-9H2,(H2,15,16) NC(CC(O)COC1=CC=CC2=CC=CC=C12)=NO 12 UPZVYDSBLFNMLK-UHFFFAOYSA-N 92 C9H13N 135.21 841 1.74 -1.89 51-64-9 26.02 0 dexamfetamine 282 -orex " -INDIGO-08151712082D 10 10 0 0 1 0 0 0 0 0999 V2000 0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 1 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 M END " The d-form of AMPHETAMINE. It is a central nervous system stimulant and a sympathomimetic. It has also been used in the treatment of narcolepsy and of attention deficit disorders and hyperactivity in children. Dextroamphetamine has multiple mechanisms of action including blocking uptake of adrenergics and dopamine, stimulating release of monamines, and inhibiting monoamine oxidase. It is also a drug of abuse and a psychotomimetic. f 6 3 0 0 0 0 2 NA 1 1 InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/t8-/m0/s1 C[C@H](N)CC1=CC=CC=C1 6 71 KWTSXDURSIMDCE-QMMMGPOBSA-N OFP 93 C9H13N 135.21 195 1.74 -1.89 300-62-9 26.02 0 amfetamine 255 -orex " -INDIGO-08151712082D 10 10 0 0 0 0 0 0 0 0999 V2000 2.4292 1.8975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7147 1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7147 0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0003 1.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2858 1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4287 1.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1432 1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1432 0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4287 0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2858 0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 M END " A powerful central nervous system stimulant and sympathomimetic. Amphetamine has multiple mechanisms of action including blocking uptake of adrenergics and dopamine, stimulation of release of monamines, and inhibiting monoamine oxidase. Amphetamine is also a drug of abuse and a psychotomimetic. The l- and the d,l-forms are included here. The l-form has less central nervous system activity but stronger cardiovascular effects. The d-form is DEXTROAMPHETAMINE. t 6 3 0 0 0 0 2 NA 1 1 InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3 CC(N)CC1=CC=CC=C1 6 58 KWTSXDURSIMDCE-UHFFFAOYSA-N OFP 94 C5H4N4O 136.114 124 0.63 -0.79 315-30-0 74.69 0 allopurinol 134 " -INDIGO-08151712082D 10 11 0 0 0 0 0 0 0 0999 V2000 -0.1435 -1.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 -0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.1271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 2 9 1 0 0 0 0 10 9 1 0 0 0 0 M END " A XANTHINE OXIDASE inhibitor that decreases URIC ACID production. It also acts as an antimetabolite on some simpler organisms. f 5 0 0 0 0 0 0 NA 5 2 InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10) OC1=NC=NC2=C1C=NN2 10 99 OFCNXPDARWKPPY-UHFFFAOYSA-N OFP 95 C5H12O4 136.147 2085 -0.93 0.55 115-77-5 80.92 0 pentaerythritol " -INDIGO-08151712082D 9 8 0 0 0 0 0 0 0 0999 V2000 2.6664 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1914 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 2.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 M END " f 0 5 0 0 0 0 4 NA 4 4 InChI=1S/C5H12O4/c6-1-5(2-7,3-8)4-9/h6-9H,1-4H2 OCC(CO)(CO)CO 0 WXZMFSXDPGVJKK-UHFFFAOYSA-N 96 C9H12O 136.194 2148 1.94 -1.27 93-54-9 20.23 0 phenylpropanol " -INDIGO-08151712082D 10 10 0 0 0 0 0 0 0 0999 V2000 0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 M END " t 6 3 0 0 0 0 2 NA 1 1 InChI=1S/C9H12O/c1-2-9(10)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3 CCC(O)C1=CC=CC=C1 6 DYUQAZSOFZSPHD-UHFFFAOYSA-N 4722 4949 356547-88-1 belimumab 3 -umab monoclonal antibody directed against human BLyS protein (B lymphocyte stimulator) for treatment of autoimmune diseases f NA 1 97 C8H12N2 136.198 2123 1.03 -1.09 51-71-8 38.05 0 phenelzine 4 " -INDIGO-08151712082D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.7145 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 M END " One of the MONOAMINE OXIDASE INHIBITORS used to treat DEPRESSION; PHOBIC DISORDERS; and PANIC. f 6 2 0 0 0 0 3 NA 2 2 InChI=1S/C8H12N2/c9-10-7-6-8-4-2-1-3-5-8/h1-5,10H,6-7,9H2 NNCCC1=CC=CC=C1 6 4 RMUCZJUITONUFY-UHFFFAOYSA-N OFP 98 C8H12N2 136.198 346 0.08 -0.44 5638-76-6 24.92 0 betahistine " -INDIGO-08151712082D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 M END " A histamine analog and H1 receptor agonist that serves as a vasodilator. It is used in MENIERE DISEASE and in vascular headaches but may exacerbate bronchial asthma and peptic ulcers. f 5 3 0 0 0 0 3 NA 2 1 InChI=1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3 CNCCC1=CC=CC=N1 6 UUQMNUMQCIQDMZ-UHFFFAOYSA-N 99 C7H7NO2 137.138 3505 -0.08 -0.37 501-81-5 50.19 0 homonicotinic acid " -INDIGO-08151712082D 10 10 0 0 0 0 0 0 0 0999 V2000 0.0000 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 M END " f 5 1 1 0 0 1 2 NA 3 1 InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10) OC(=O)CC1=CN=CC=C1 7 WGNUNYPERJMVRM-UHFFFAOYSA-N 5938 C17H27NO3 293.407 5530 2.73 -3.85 15687-14-6 58.56 0 embutramide " -INDIGO-07272214422D 21 21 0 0 0 0 0 0 0 0999 V2000 -1.9520 -4.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 -4.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 -2.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 -2.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 3 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 14 21 4 0 0 0 0 M END " f 6 10 1 0 0 1 9 NA 4 2 InChI=1S/C17H27NO3/c1-4-17(5-2,13-18-16(20)10-7-11-19)14-8-6-9-15(12-14)21-3/h6,8-9,12,19H,4-5,7,10-11,13H2,1-3H3,(H,18,20) CCC(CC)(CNC(=O)CCCO)C1=CC(OC)=CC=C1 7 LMBMDLOSPKIWAP-UHFFFAOYSA-N 100 C7H7NO2 137.138 3355 0.77 0.15 93-60-7 39.19 0 methyl nicotinate 2 " -INDIGO-08151712082D 10 10 0 0 0 0 0 0 0 0999 V2000 0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 M END " erythema provoked is basis of a methylnicotinate test of anti-inflammatories f 5 1 1 0 0 1 2 NA 3 0 InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3 COC(=O)C1=CC=CN=C1 8 2 YNBADRVTZLEFNH-UHFFFAOYSA-N 5807 C61H68N9O17S4 1327.5 5497 -3.38 -5.65 1628423-76-6 404.65 3 pafolacianine " -INDIGO-04012211542D 91 99 0 0 1 0 0 0 0 0999 V2000 3.2488 -11.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9633 -11.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2988 -12.0845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4783 -10.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6533 -10.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2408 -11.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6533 -12.0923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4783 -12.0923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8908 -12.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4783 -13.5213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6533 -13.5213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2408 -14.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6533 -14.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2408 -15.6647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5764 -16.4184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3834 -16.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6383 -17.3745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4453 -17.5460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7002 -18.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5072 -18.5022 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3142 -18.6737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6787 -17.6952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3357 -19.3092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9633 -16.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9633 -17.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2488 -18.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5344 -17.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5344 -16.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2488 -16.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4204 -15.7509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6384 -15.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2404 -14.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1801 -18.2079 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8946 -18.6204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5926 -17.4934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2324 -18.9224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2408 -12.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4158 -12.8068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0033 -12.0923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1783 -12.0923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2342 -11.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1783 -10.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2342 -9.9489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0592 -9.9489 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4717 -9.2345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2967 -9.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7092 -9.9489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7092 -8.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5342 -8.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9467 -7.8055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5342 -7.0910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9467 -6.3766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5342 -5.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9467 -4.9476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5342 -4.2332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9467 -3.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7717 -3.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1842 -4.2332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7717 -4.9476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1842 -2.8042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7717 -2.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1842 -1.3753 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9467 -2.0897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5342 -2.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7092 -2.8042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7092 -7.0910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2967 -7.8055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4717 -10.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2967 -10.6634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0592 -11.3779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0033 -10.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4158 -11.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9633 -9.9960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7083 -9.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9013 -9.0398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6464 -8.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8394 -8.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5845 -7.2990 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3691 -7.0441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7999 -7.5540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3296 -6.5144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7479 -10.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4623 -9.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1768 -10.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1768 -11.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4623 -11.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7479 -11.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8913 -11.4884 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.6058 -11.9009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4788 -12.2029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3038 -10.7739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 2 0 0 0 0 15 24 1 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 24 29 4 0 0 0 0 29 30 1 0 0 0 0 14 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 27 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 33 36 2 0 0 0 0 11 37 2 0 0 0 0 7 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 4 0 0 0 0 40 41 4 0 0 0 0 41 42 4 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 1 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 46 48 1 0 0 0 0 48 49 4 0 0 0 0 49 50 4 0 0 0 0 50 51 4 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 4 0 0 0 0 55 56 4 0 0 0 0 56 57 4 0 0 0 0 57 58 4 0 0 0 0 58 59 4 0 0 0 0 54 59 4 0 0 0 0 57 60 1 0 0 0 0 60 61 2 0 0 0 0 61 62 1 0 0 0 0 61 63 1 0 0 0 0 63 64 1 0 0 0 0 56 64 1 0 0 0 0 64 65 2 0 0 0 0 51 66 4 0 0 0 0 66 67 4 0 0 0 0 48 67 4 0 0 0 0 44 68 1 0 0 0 0 68 69 1 0 0 0 0 68 70 2 0 0 0 0 42 71 4 0 0 0 0 71 72 4 0 0 0 0 39 72 4 0 0 0 0 4 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 78 80 2 0 0 0 0 78 81 2 0 0 0 0 73 82 1 0 0 0 0 82 83 4 0 0 0 0 83 84 4 0 0 0 0 84 85 4 0 0 0 0 85 86 4 0 0 0 0 86 87 4 0 0 0 0 2 87 1 0 0 0 0 82 87 4 0 0 0 0 85 88 1 0 0 0 0 88 89 1 0 0 0 0 88 90 2 0 0 0 0 88 91 2 0 0 0 0 M CHG 1 15 1 M END " Cytalux is a fluorescent drug that targets folate receptor (FR) which may be overexpressed in ovarian cancer. Pafolacianine binds to FR-expressing cancer cells with affinity of approximately 1 nM, internalizes via receptor mediated endocytosis, and concentrates in FR-positive cancer tissues. f 28 20 13 0 0 5 25 NA 26 9 InChI=1S/C61H67N9O17S4/c1-60(2)46-33-44(90(81,82)83)22-24-49(46)69(28-5-7-30-88(75,76)77)51(60)26-16-38-10-9-11-39(17-27-52-61(3,4)47-34-45(91(84,85)86)23-25-50(47)70(52)29-6-8-31-89(78,79)80)54(38)87-43-20-12-37(13-21-43)32-48(58(73)74)66-56(71)40-14-18-41(19-15-40)63-35-42-36-64-55-53(65-42)57(72)68-59(62)67-55/h12-27,33-34,36,48H,5-11,28-32,35H2,1-4H3,(H9-,62,63,64,66,67,68,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86)/p+1/t48-/m0/s1 CC1(C)\C(=C/C=C2\CCCC(\C=C\C3=[N+](CCCCS(O)(=O)=O)C4=CC=C(C=C4C3(C)C)S(O)(=O)=O)=C2OC2=CC=C(C[C@H](NC(=O)C3=CC=C(NCC4=NC5=C(N=C4)N=C(N)NC5=O)C=C3)C(O)=O)C=C2)N(CCCCS(O)(=O)=O)C2=CC=C(C=C12)S(O)(=O)=O 66 PDXNSXLPXJFETD-DYVQZXGMSA-O 101 C7H7NO2 137.138 2415 1.28 -1.24 65-45-2 63.32 0 salicylamide 15 sal- " -INDIGO-08151712082D 10 10 0 0 0 0 0 0 0 0999 V2000 0.0000 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 M END " f 6 0 1 0 0 1 1 NA 3 2 InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10) NC(=O)C1=CC=CC=C1O 7 13 SKZKKFZAGNVIMN-UHFFFAOYSA-N 102 C7H7NO2 137.138 2049 0.98 -1.49 150-13-0 63.32 0 aminobenzoic acid " -INDIGO-08151712082D 10 10 0 0 0 0 0 0 0 0999 V2000 0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END " An aminobenzoic acid isomer that combines with pteridine and GLUTAMIC ACID to form FOLIC ACID. The fact that 4-aminobenzoic acid absorbs light throughout the UVB range has also resulted in its use as an ingredient in SUNSCREENS. f 6 0 1 0 0 1 1 NA 3 2 InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10) NC1=CC=C(C=C1)C(O)=O 7 ALYNCZNDIQEVRV-UHFFFAOYSA-N 347 C6H12O6 180.156 845 -2.21 0.64 492-61-5 110.38 0 glucose 353 " -INDIGO-08151712092D 12 12 0 0 0 0 0 0 0 0999 V2000 11.9920 -2.5634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2775 -2.9759 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2775 -3.8009 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9920 -4.2134 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.7064 -3.8009 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.7064 -2.9759 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.4209 -2.5634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4209 -4.2134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9920 -5.0384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5630 -4.2134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5630 -2.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8486 -2.9759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 1 0 0 0 5 8 1 6 0 0 0 4 9 1 1 0 0 0 3 10 1 6 0 0 0 2 11 1 1 0 0 0 11 12 1 0 0 0 0 M END " A primary source of energy for living organisms. It is naturally occurring and is found in fruits and other parts of plants in its free state. It is used therapeutically in fluid and nutrient replacement. f 0 5 1 0 0 1 5 NA 6 5 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1 OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O 4 213 WQZGKKKJIJFFOK-VFUOTHLCSA-N OFP 103 C6H7N3O 137.142 1497 -0.67 -0.59 54-85-3 68.01 0 isoniazid 44 " -INDIGO-08151712082D 10 10 0 0 0 0 0 0 0 0999 V2000 0.0000 3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 M END " Antibacterial agent used primarily as a tuberculostatic. It remains the treatment of choice for tuberculosis. f 5 0 1 0 0 1 1 NA 4 2 InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10) NNC(=O)C1=CC=NC=C1 8 38 QRXWMOHMRWLFEY-UHFFFAOYSA-N OFP 104 C7H9N2O 137.161 2231 -3.67 -3.07 51-15-0 36.47 0 pralidoxime 4 " -INDIGO-08151712082D 10 10 0 0 0 0 0 0 0 0999 V2000 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 4 0 0 0 M CHG 1 2 1 M END " f 5 1 1 0 0 1 1 NA 3 1 InChI=1S/C7H8N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-6H,1H3/p+1 C[N+]1=CC=CC=C1C=NO 7 4 JBKPUQTUERUYQE-UHFFFAOYSA-O OFP 303 C11H10O8S2 334.31 1680 -0.47 -3.19 481-85-6 127.2 0 menadiol sulfate " -INDIGO-08151712092D 21 22 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7309 1.9520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5559 0.5230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -3.6020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -2.1730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 5 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 15 20 2 0 0 0 0 15 21 2 0 0 0 0 M END " f 10 1 0 0 0 0 4 NA 8 2 InChI=1S/C11H10O8S2/c1-7-6-10(18-20(12,13)14)8-4-2-3-5-9(8)11(7)19-21(15,16)17/h2-6H,1H3,(H,12,13,14)(H,15,16,17) CC1=CC(OS(O)(=O)=O)=C2C=CC=CC2=C1OS(O)(=O)=O 17 JYJGXBHAXCGVHV-UHFFFAOYSA-N OFM 105 C8H11NO 137.182 3460 0.28 -0.81 7568-93-6 46.25 0 phenylethanolamine " -INDIGO-08151712082D 10 10 0 0 0 0 0 0 0 0999 V2000 0.0000 3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 M END " t 6 2 0 0 0 0 2 NA 2 2 InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2 NCC(O)C1=CC=CC=C1 6 ULSIYEODSMZIPX-UHFFFAOYSA-N 106 C8H11NO 137.182 2784 0.77 -1.38 51-67-2 46.25 0 tyramine " -INDIGO-08151712082D 10 10 0 0 0 0 0 0 0 0999 V2000 0.0000 3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 M END " An indirect sympathomimetic that occurs naturally in cheese and other foods. Tyramine does not directly activate adrenergic receptors, but it can serve as a substrate for adrenergic uptake systems and MONOAMINE OXIDASE to prolong the actions of adrenergic transmitters. It also provokes transmitter release from adrenergic terminals and may be a neurotransmitter in some invertebrate nervous systems. f 6 2 0 0 0 0 2 NA 2 2 InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2 NCCC1=CC=C(O)C=C1 6 DZGWFCGJZKJUFP-UHFFFAOYSA-N 107 C7H11N3 137.186 1485 1.34 -0.61 4214-72-6 37.81 0 isaxonine " -INDIGO-08151712082D 10 10 0 0 0 0 0 0 0 0999 V2000 0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 M END " promotes nerve growth f 4 3 0 0 0 0 2 NA 3 1 InChI=1S/C7H11N3/c1-6(2)10-7-8-4-3-5-9-7/h3-6H,1-2H3,(H,8,9,10) CC(C)NC1=NC=CC=N1 6 FTCYIGBVOHNHCD-UHFFFAOYSA-N 108 C2H7AsO2 137.998 3058 -0.54 0.27 75-60-5 37.3 0 cacodylic acid " -INDIGO-08151712082D 5 4 0 0 0 0 0 0 0 0999 V2000 0.8250 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 M END " An arsenical that has been used as a dermatologic agent and as an herbicide. f 0 2 0 0 0 0 0 NA 2 1 InChI=1S/C2H7AsO2/c1-3(2,4)5/h1-2H3,(H,4,5) C[As](C)(O)=O 1 OGGXGZAMXPVRFZ-UHFFFAOYSA-N 109 C3H7O4P 138.059 1243 -0.03 -0.47 23155-02-4 70.06 0 fosfomycin 1 -mycin " -INDIGO-08151712082D 8 8 0 0 1 0 0 0 0 0999 V2000 0.2382 1.7138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 0.8888 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6507 0.1743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1743 0.1743 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8888 -0.2382 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.6033 -0.6507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3013 0.4763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 -0.9526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 6 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 M END " An antibiotic produced by Streptomyces fradiae. f 0 3 0 0 0 0 1 NA 4 2 InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m0/s1 C[C@@H]1O[C@@H]1P(O)(O)=O 4 1 YMDXZJFXQJVXBF-STHAYSLISA-N OFP 110 C7H6O3 138.122 2416 2.19 -1.09 69-72-7 57.53 0 salicylic acid 1598 sal- " -INDIGO-08151712082D 10 10 0 0 0 0 0 0 0 0999 V2000 0.0000 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 M END " A compound obtained from the bark of the white willow and wintergreen leaves. It has bacteriostatic, fungicidal, and keratolytic actions. f 6 0 1 0 0 1 1 NA 3 2 InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) OC(=O)C1=CC=CC=C1O 7 1547 YGSDEFSMJLZEOE-UHFFFAOYSA-N 111 C8H10O2 138.166 3442 1.19 -0.76 122-99-6 29.46 0 phenoxyethanol 4 " -INDIGO-08151712082D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.7145 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 M END " f 6 2 0 0 0 0 3 NA 2 1 InChI=1S/C8H10O2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,9H,6-7H2 OCCOC1=CC=CC=C1 6 4 QCDWFXQBSFUVSP-UHFFFAOYSA-N 112 C6H10N4 138.174 3428 1.34 -1.49 54-95-5 43.6 0 pentetrazol " -INDIGO-08151712082D 10 11 0 0 0 0 0 0 0 0999 V2000 3.5485 1.8011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1906 1.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3863 0.8742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7413 1.3886 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9566 1.1337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4717 1.8011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9566 2.4686 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7413 2.2136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3863 2.7280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1906 2.5444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 1 10 1 0 0 0 0 M END " A pharmaceutical agent that displays activity as a central nervous system and respiratory stimulant. It is considered a non-competitive GAMMA-AMINOBUTYRIC ACID antagonist. Pentylenetetrazole has been used experimentally to study seizure phenomenon and to identify pharmaceuticals that may control seizure susceptibility. f 1 5 0 0 0 0 0 NA 4 0 InChI=1S/C6H10N4/c1-2-4-6-7-8-9-10(6)5-3-1/h1-5H2 C1CCN2N=NN=C2CC1 9 CWRVKFFCRWGWCS-UHFFFAOYSA-N 113 C6H5NO3 139.11 3410 -0.82 -1.27 2398-81-4 62.76 0 oxiniacic acid " -INDIGO-08151712082D 10 10 0 0 0 0 0 0 0 0999 V2000 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M CHG 2 1 -1 2 1 M END " f 5 0 1 0 0 1 1 NA 4 1 InChI=1S/C6H5NO3/c8-6(9)5-2-1-3-7(10)4-5/h1-4H,(H,8,9) OC(=O)C1=C[N+]([O-])=CC=C1 7 FJCFFCXMEXZEIM-UHFFFAOYSA-N 5028 5234 1428935-60-7 durvalumab 2 -umab Durvalumab is a human immunoglobulin G1 kappa (IgG1κ) monoclonal antibody that blocks the interaction of PD-L1 with PD-1 and CD80 (B7.1). Blockade of PD-L1/PD-1 and PD-L1/CD80 interactions releases the inhibition of immune responses, without inducing antibody dependent cellmediated cytotoxicity (ADCC). PD-L1 blockade with durvalumab led to increased T-cell activation in vitro and decreased tumor size in co-engrafted human tumor and immune cell xenograft mouse models. f NA 1 4948 5163 181054-95-5 nonacog alfa -nonacog Coagulation Factor IX Recombinant Human f NA 5910 C11H13NO6 255.226 5502 0.1 -1.67 1577222-14-0 89.98 0 diroximel fumarate " -INDIGO-04012211542D 18 18 0 0 0 0 0 0 0 0999 V2000 -2.8299 -3.6748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1154 -3.2623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4009 -3.6748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4009 -4.4998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6865 -3.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0280 -3.6748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7425 -3.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4569 -3.6748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7425 -2.4373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4569 -2.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1714 -2.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8859 -2.0248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9721 -1.2043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3590 -0.6523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7791 -1.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1916 -1.7472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6396 -2.3603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8111 -3.1673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 17 18 2 0 0 0 0 M END " The mechanism by which diroximel fumarate exerts therapeutic effects in MS is not fully understood. Diroximel fumarate acts via the major active metabolite, monomethyl fumarate. Preclinical studies indicate that the pharmacodynamic responses of monomethyl fumarate appears to be mediated, at least in part, through activation of the Nuclear factor (erythroid-derived 2)-like 2 (Nrf2) transcriptional pathway. Dimethyl fumarate has been shown to up regulate Nrf2-dependent antioxidant genes in patients. f 0 5 6 0 0 4 7 NA 7 0 InChI=1S/C11H13NO6/c1-17-10(15)4-5-11(16)18-7-6-12-8(13)2-3-9(12)14/h4-5H,2-3,6-7H2,1H3/b5-4+ COC(=O)\C=C\C(=O)OCCN1C(=O)CCC1=O 10 YIMYDTCOUQIDMT-SNAWJCMRSA-N ONP 5911 C23H24F2N2O5 446.451 5503 4.28 -4.29 937782-05-3 82.82 0 difamilast -milast " -INDIGO-04012211542D 32 34 0 0 0 0 0 0 0 0999 V2000 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -1.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -2.5070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -2.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -1.7224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 -3.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1526 -3.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3323 -4.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0032 -5.3493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8237 -5.4355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3086 -4.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1593 -6.1892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1528 -4.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6377 -5.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4582 -5.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9431 -5.7580 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7938 -4.3369 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4884 -3.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0034 -3.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 14 18 4 0 0 0 0 17 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 21 26 4 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 26 31 4 0 0 0 0 31 32 4 0 0 0 0 19 32 4 0 0 0 0 M END " Difamilast is a novel atopic dermatitis drug that has phosphodiesterase 4 inhibitory activity. PDE4 inhibitors are believed to improve the symptoms of atopic dermatitis through suppression of the production of chemical mediators such as pro-inflammatory cytokines and through other anti-inflammatory effects. f 15 7 1 0 2 1 10 NA 7 1 InChI=1S/C23H24F2N2O5/c1-4-29-18-8-6-5-7-17(18)21(28)26-12-16-13-30-22(27-16)15-9-10-19(32-23(24)25)20(11-15)31-14(2)3/h5-11,13-14,23H,4,12H2,1-3H3,(H,26,28) CCOC1=C(C=CC=C1)C(=O)NCC1=COC(=N1)C1=CC(OC(C)C)=C(OC(F)F)C=C1 18 VFBILHPIHUPBPZ-UHFFFAOYSA-N 115 C6H12N4 140.19 3344 2.44 0.74 100-97-0 12.96 0 methenamine 46 " -INDIGO-08151712082D 10 12 0 0 0 0 0 0 0 0999 V2000 0.1163 -2.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8517 -1.6585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8517 -0.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3012 -0.1208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5657 -0.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5657 -1.2419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3012 -1.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0368 -1.2419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5873 -2.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0368 -0.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 10 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 2 9 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 6 1 0 0 0 0 8 10 1 0 0 0 0 2 3 1 0 0 0 0 M END " An anti-infective agent most commonly used in the treatment of urinary tract infections. Its anti-infective action derives from the slow release of formaldehyde by hydrolysis at acidic pH. (From Martindale, The Extra Pharmacopoeia, 30th ed, p173) f 0 6 0 0 0 0 0 NA 4 0 InChI=1S/C6H12N4/c1-7-2-9-4-8(1)5-10(3-7)6-9/h1-6H2 C1N2CN3CN1CN(C2)C3 12 45 VKYKSIONXSXAKP-UHFFFAOYSA-N OFP 116 C8H14NO 140.205 3256 -3.26 -3.65 7618-86-2 13.14 0 furtrethonium -ium " -INDIGO-08151712082D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.8612 2.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1467 2.3518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5592 1.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2658 3.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 1.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2352 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9803 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1553 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0997 0.6294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 M CHG 1 2 1 M END " f 4 4 0 0 0 0 2 NA 2 0 InChI=1S/C8H14NO/c1-9(2,3)7-8-5-4-6-10-8/h4-6H,7H2,1-3H3/q+1 C[N+](C)(C)CC1=CC=CO1 5 HEDXEAAVEOJUCR-UHFFFAOYSA-N 117 C7H11NO2 141.17 1087 0.4 -0.15 77-67-8 46.17 0 ethosuximide 14 " -INDIGO-08151712082D 10 10 0 0 0 0 0 0 0 0999 V2000 1.9268 1.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1198 1.7274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0157 1.7274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2352 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9803 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4652 -0.8227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1553 -0.1553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0997 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8843 0.8843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 M END " An anticonvulsant especially useful in the treatment of absence seizures unaccompanied by other types of seizures. t 0 5 2 0 0 2 1 NA 3 1 InChI=1S/C7H11NO2/c1-3-7(2)4-5(9)8-6(7)10/h3-4H2,1-2H3,(H,8,9,10) CCC1(C)CC(=O)NC1=O 7 14 HAPOVYFOVVWLRS-UHFFFAOYSA-N OFP 118 C9H19N 141.258 1496 2.35 -1.66 503-01-5 12.03 0 isometheptene " -INDIGO-08151712082D 10 9 0 0 0 0 0 0 0 0999 V2000 -0.1914 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 1.1270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3809 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0954 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8099 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0954 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 M END " t 0 7 2 0 0 0 4 NA 1 1 InChI=1S/C9H19N/c1-8(2)6-5-7-9(3)10-4/h6,9-10H,5,7H2,1-4H3 CNC(C)CCC=C(C)C 1 XVQUOJBERHHONY-UHFFFAOYSA-N 119 C9H19N 141.258 755 2.41 -2.47 102-45-4 12.03 0 cyclopentamine " -INDIGO-08151712082D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.8612 3.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1467 3.1768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1467 2.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8612 1.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 1.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2352 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9803 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1553 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0997 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 M END " t 0 9 0 0 0 0 3 NA 1 1 InChI=1S/C9H19N/c1-8(10-2)7-9-5-3-4-6-9/h8-10H,3-7H2,1-2H3 CNC(C)CC1CCCC1 4 HFXKQSZZZPGLKQ-UHFFFAOYSA-N 120 C6H6O4 142.11 3977 -1.39 -0.19 501-30-4 66.76 0 kojic acid " -INDIGO-08151712082D 10 10 0 0 0 0 0 0 0 0999 V2000 0.0000 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 3 10 1 0 0 0 0 M END " f 0 1 5 0 0 1 1 NA 4 2 InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2 OCC1=CC(=O)C(O)=CO1 7 BEJNERDRQOWKJM-UHFFFAOYSA-N 121 C6H10N2O2 142.158 2197 -1.18 0.53 7491-74-9 63.4 0 piracetam -racetam " -INDIGO-08151712082D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.1467 3.1768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1467 2.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8612 1.9393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 1.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 1.1143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2352 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9803 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1553 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0997 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8843 0.8843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 M END " A compound suggested to be both a nootropic and a neuroprotective agent. f 0 4 2 0 0 2 2 NA 4 1 InChI=1S/C6H10N2O2/c7-5(9)4-8-3-1-2-6(8)10/h1-4H2,(H2,7,9) NC(=O)CN1CCCC1=O 7 GMZVRMREEHBGGF-UHFFFAOYSA-N 122 C5H6N2OS 142.18 1773 -0.09 -1.88 56-04-2 41.13 0 methylthiouracil -thiouracil " -INDIGO-08151712082D 9 9 0 0 0 0 0 0 0 0999 V2000 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 2 9 1 0 0 0 0 M END " A thiourea antithyroid agent that inhibits the synthesis of thyroid hormone. It is used in the treatment of hyperthyroidism. f 0 1 4 0 0 2 0 NA 3 2 InChI=1S/C5H6N2OS/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9) CC1=CC(=O)NC(=S)N1 8 HWGBHCRJGXAGEU-UHFFFAOYSA-N 123 C2H6O3S2 142.19 1711 -1.55 -1.05 3375-50-6 54.37 0 mesna 10 " -INDIGO-08151712082D 7 6 0 0 0 0 0 0 0 0999 V2000 2.8875 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -0.7145 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 0.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -1.5395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 M END " A sulfhydryl compound used to prevent urothelial toxicity by inactivating metabolites from ANTINEOPLASTIC AGENTS, such as IFOSFAMIDE or CYCLOPHOSPHAMIDE. f 0 2 0 0 0 0 2 NA 3 1 InChI=1S/C2H6O3S2/c3-7(4,5)2-1-6/h6H,1-2H2,(H,3,4,5) OS(=O)(=O)CCS 2 10 ZNEWHQLOPFWXOF-UHFFFAOYSA-N OFP 124 C6H9NO3 143.142 2751 -0.12 0.17 127-48-0 46.61 0 trimethadione " -INDIGO-08151712082D 10 10 0 0 0 0 0 0 0 0999 V2000 1.4652 -0.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9803 -0.1553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1553 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3297 -0.8227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0997 0.6294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0157 1.7274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1198 1.7274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2352 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0198 0.8843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 M END " An anticonvulsant effective in absence seizures, but generally reserved for refractory cases because of its toxicity. (From AMA Drug Evaluations Annual, 1994, p378) f 0 4 2 0 0 2 0 NA 4 0 InChI=1S/C6H9NO3/c1-6(2)4(8)7(3)5(9)10-6/h1-3H3 CN1C(=O)OC(C)(C)C1=O 7 IRYJRGCIQBGHIV-UHFFFAOYSA-N OFM 5939 C60H90N6O14 1119.408 5531 11.45 -5.61 155030-63-0 211.38 3 emodepside " -INDIGO-07272214422D 80 84 0 0 1 0 0 0 0 0999 V2000 -3.6061 1.2315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8196 0.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6165 0.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2362 -0.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4394 0.0647 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8560 -0.5186 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0381 -0.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2685 -1.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0935 -1.2331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8560 -1.9476 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2685 -2.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0310 -1.9476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8175 -2.7444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4008 -3.3278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0206 -2.9580 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1929 -3.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3904 -4.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1769 -5.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1873 -4.1247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5628 -2.3746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4551 -1.5567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2773 -2.7871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2773 -3.6121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9917 -2.3746 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7062 -2.7871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7062 -3.6121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4207 -4.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4207 -4.8496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7062 -5.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9917 -4.8496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9917 -4.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7062 -6.0871 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4207 -6.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4207 -7.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7062 -7.7371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9917 -7.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9917 -6.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9917 -1.5496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7886 -1.3361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3720 -1.9194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0021 -0.5392 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7990 -0.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3824 -0.9090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1793 -0.6955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1689 -1.7059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4188 0.0442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6008 -0.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8313 0.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6563 0.7586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4188 1.4731 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8313 2.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5938 1.4731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3803 2.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9636 2.8534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5834 2.4835 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3698 3.2804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9532 3.8638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7397 4.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7501 3.6503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.9002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1077 1.0822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.3127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.1377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.9002 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1434 2.3127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 3.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 3.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 4.3752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 4.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 4.3752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 3.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 5.6127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 6.0252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 6.8502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 7.2627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 6.8502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 6.0252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.0752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2258 0.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8092 1.4450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 6 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 1 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 6 0 0 0 25 26 1 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 26 31 4 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 32 37 1 0 0 0 0 24 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 1 1 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 41 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 48 49 2 0 0 0 0 48 50 1 0 0 0 0 50 51 1 6 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 53 55 1 0 0 0 0 55 56 1 1 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 57 59 1 0 0 0 0 55 60 1 0 0 0 0 60 61 1 0 0 0 0 60 62 1 0 0 0 0 62 63 2 0 0 0 0 62 64 1 0 0 0 0 64 65 1 6 0 0 0 65 66 1 0 0 0 0 66 67 4 0 0 0 0 67 68 4 0 0 0 0 68 69 4 0 0 0 0 69 70 4 0 0 0 0 70 71 4 0 0 0 0 66 71 4 0 0 0 0 69 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 72 77 1 0 0 0 0 64 78 1 0 0 0 0 78 79 1 0 0 0 0 5 79 1 0 0 0 0 79 80 2 0 0 0 0 M END " A semisynthetic derivative of anthelminitic cyclodepsipeptide f 12 40 8 0 0 8 14 NA 20 0 InChI=1S/C60H90N6O14/c1-37(2)31-47-57(71)77-41(9)53(67)61(11)50(34-40(7)8)60(74)80-52(36-44-17-21-46(22-18-44)66-25-29-76-30-26-66)56(70)64(14)48(32-38(3)4)58(72)78-42(10)54(68)62(12)49(33-39(5)6)59(73)79-51(55(69)63(47)13)35-43-15-19-45(20-16-43)65-23-27-75-28-24-65/h15-22,37-42,47-52H,23-36H2,1-14H3/t41-,42-,47+,48+,49+,50+,51-,52-/m1/s1 CC(C)C[C@@H]1N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CC2=CC=C(C=C2)N3CCOCC3)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CC4=CC=C(C=C4)N5CCOCC5)OC1=O 56 ZMQMTKVVAMWKNY-YSXLEBCMSA-N 125 C8H17NO 143.23 2804 1.84 -1.61 2430-27-5 43.09 0 valpromide " -INDIGO-08151712082D 10 9 0 0 0 0 0 0 0 0999 V2000 1.7605 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0474 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 0.1914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 0.1914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END " f 0 7 1 0 0 1 5 NA 2 1 InChI=1S/C8H17NO/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H2,9,10) CCCC(CCC)C(N)=O 1 OMOMUFTZPTXCHP-UHFFFAOYSA-N 908 C15H18O3 246.306 1615 1.97 -3.57 68767-14-6 54.37 0 loxoprofen -profen " -INDIGO-08151712092D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.8212 6.8277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8212 6.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5356 5.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2501 6.0027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5356 4.7652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1067 5.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6078 6.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3222 5.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3222 4.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 4.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 3.5277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7041 3.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4492 2.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6242 2.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3693 3.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 3.2977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6078 4.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1067 4.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 9 17 1 0 0 0 0 17 18 2 0 0 0 0 6 18 1 0 0 0 0 M END " t 6 7 2 0 0 2 4 NA 3 1 InChI=1S/C15H18O3/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16/h5-8,10,13H,2-4,9H2,1H3,(H,17,18) CC(C(O)=O)C1=CC=C(CC2CCCC2=O)C=C1 12 YMBXTVYHTMGZDW-UHFFFAOYSA-N 126 C8H17NO 143.23 2802 1.71 -1.51 4171-13-5 43.09 0 valnoctamide " -INDIGO-08151712082D 10 9 0 0 0 0 0 0 0 0999 V2000 0.5230 0.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 -1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 -1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 -1.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 -2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 0.1105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3809 -1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END " f 0 7 1 0 0 1 4 NA 2 1 InChI=1S/C8H17NO/c1-4-6(3)7(5-2)8(9)10/h6-7H,4-5H2,1-3H3,(H2,9,10) CCC(C)C(CC)C(N)=O 1 QRCJOCOSPZMDJY-UHFFFAOYSA-N 127 C10H8O 144.173 3370 2.65 -2.3 135-19-3 20.23 0 betanaphthol " -INDIGO-08151712082D 11 12 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 2 11 1 0 0 0 0 M END " f 10 0 0 0 0 0 0 NA 1 1 InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H OC1=CC2=CC=CC=C2C=C1 11 JWAZRIHNYRIHIV-UHFFFAOYSA-N 128 C8H16O2 144.214 3998 2.98 -2.2 124-07-2 37.3 0 octanoic acid " -INDIGO-08151712082D 10 9 0 0 0 0 0 0 0 0999 V2000 2.9980 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1414 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8559 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5704 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2849 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9993 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7138 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9993 1.3184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END " f 0 7 1 0 0 1 6 NA 2 1 InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10) CCCCCCCC(O)=O 1 WWZKQHOCKIZLMA-UHFFFAOYSA-N 134 C7H15NO2 145.202 1004 1.59 -1.24 78-28-4 52.32 0 emylcamate " -INDIGO-08151712082D 10 9 0 0 0 0 0 0 0 0999 V2000 0.8250 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2539 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END " minor descriptor (66-84); on-line & Index Medicus search CARBAMATES (66-84) f 0 6 1 0 0 1 4 NA 3 1 InChI=1S/C7H15NO2/c1-4-7(3,5-2)10-6(8)9/h4-5H2,1-3H3,(H2,8,9) CCC(C)(CC)OC(N)=O 2 SLWGJZPKHAXZQL-UHFFFAOYSA-N 129 C8H16O2 144.214 2803 2.76 -1.79 99-66-1 37.3 0 valproic acid 249 " -INDIGO-08151712082D 10 9 0 0 0 0 0 0 0 0999 V2000 1.7605 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0474 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 0.1914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 0.1914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END " A fatty acid with anticonvulsant and anti-manic properties that is used in the treatment of EPILEPSY and BIPOLAR DISORDER. The mechanisms of its therapeutic actions are not well understood. It may act by increasing GAMMA-AMINOBUTYRIC ACID levels in the brain or by altering the properties of VOLTAGE-GATED SODIUM CHANNELS. f 0 7 1 0 0 1 5 NA 2 1 InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10) CCCC(CCC)C(O)=O 1 187 NIJJYAXOARWZEE-UHFFFAOYSA-N OFP 130 C8H20N2 144.262 3800 2.42 -1.36 4684-87-1 38.05 0 octamoxin -moxin " -INDIGO-08151712082D 10 9 0 0 0 0 0 0 0 0999 V2000 2.9980 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1414 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8559 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5704 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2849 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2849 3.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9993 2.1434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7138 2.5559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 6 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 M END " t 0 8 0 0 0 0 6 NA 2 2 InChI=1S/C8H20N2/c1-3-4-5-6-7-8(2)10-9/h8,10H,3-7,9H2,1-2H3 CCCCCCC(C)NN 0 FODQIVGFADUBKE-UHFFFAOYSA-N 131 C7H9ClO 144.6 1078 1.39 -3 113-18-8 20.23 0 ethchlorvynol " -INDIGO-08151712082D 9 8 0 0 0 0 0 0 0 0999 V2000 2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 3 7 1 0 0 0 0 7 8 3 0 0 0 0 6 9 1 0 0 0 0 M END " A sedative and hypnotic that has been used in the short-term management of INSOMNIA. Its use has been superseded by other drugs. t 0 3 2 2 1 0 2 NA 1 1 InChI=1S/C7H9ClO/c1-3-7(9,4-2)5-6-8/h1,5-6,9H,4H2,2H3 CCC(O)(C=CCl)C#C 2 ZEHYJZXQEQOSON-UHFFFAOYSA-N OFM 132 C6H11NO3 145.158 168 -0.67 0.18 33320-16-0 69.39 0 methyl aminolevulinate " -INDIGO-08151712082D 10 9 0 0 0 0 0 0 0 0999 V2000 1.0461 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 2.6664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0474 1.8414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 M END " f 0 4 2 0 0 2 5 NA 4 1 InChI=1S/C6H11NO3/c1-10-6(9)3-2-5(8)4-7/h2-4,7H2,1H3 COC(=O)CCC(=O)CN 3 YUUAYBAIHCDHHD-UHFFFAOYSA-N OFM 133 C9H7NO 145.161 3290 2.08 -1.54 148-24-3 33.12 0 oxyquinoline 4 " -INDIGO-08151712082D 11 12 0 0 0 0 0 0 0 0999 V2000 0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 M END " An antiseptic with mild fungistatic, bacteriostatic, anthelmintic, and amebicidal action. It is also used as a reagent and metal chelator, as a carrier for radio-indium for diagnostic purposes, and its halogenated derivatives are used in addition as topical anti-infective agents and oral antiamebics. f 9 0 0 0 0 0 0 NA 2 1 InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H OC1=CC=CC2=C1N=CC=C2 11 4 MCJGNVYPOGVAJF-UHFFFAOYSA-N OFP 135 C8H19NO 145.246 1361 0.48 -0.95 372-66-7 46.25 0 heptaminol 1 " -INDIGO-08151712082D 10 9 0 0 0 0 0 0 0 0999 V2000 -0.6039 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3184 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 M END " An amino alcohol that has been used as a myocardial stimulant and vasodilator and to relieve bronchospasm. Its most common therapeutic use is in orthostatic hypotension. The mechanism of heptaminol's therapeutic actions is not well understood although it has been suggested to affect catecholamine release or calcium metabolism. t 0 8 0 0 0 0 4 NA 2 2 InChI=1S/C8H19NO/c1-7(9)5-4-6-8(2,3)10/h7,10H,4-6,9H2,1-3H3 CC(N)CCCC(C)(C)O 0 1 LREQLEBVOXIEOM-UHFFFAOYSA-N 136 C5H4ClNO2 145.54 1293 -0.16 -1.01 103766-25-2 49.33 0 gimeracil -racil " -INDIGO-08151712082D 9 9 0 0 0 0 0 0 0 0999 V2000 -1.4289 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.7370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 M END " a biochemical and pharmacological modulator of 5-FU f 0 0 5 0 1 1 0 NA 3 2 InChI=1S/C5H4ClNO2/c6-3-2-7-5(9)1-4(3)8/h1-2H,(H2,7,8,9) OC1=CC(=O)NC=C1Cl 7 ZPLQIPFOCGIIHV-UHFFFAOYSA-N 6002 C15H13N3O3S 315.35 5594 2.18 -2.91 53716-50-0 84.08 0 oxfendazole -bendazole " -INDIGO-07272214422D 22 24 0 0 0 0 0 0 0 0999 V2000 -1.8212 0.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 0.0165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 0.7310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 -0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 -1.5229 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7812 -1.1104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7812 -2.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7812 -3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 -3.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -2.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 13 14 4 0 0 0 0 6 14 4 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 17 22 4 0 0 0 0 M STY 1 1 DAT M SLB 1 1 1 M SAL 1 1 14 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DA ALL 1 1 M SED 1 IMPL_H1 M END " f 13 1 1 0 0 1 4 NA 6 2 InChI=1S/C15H13N3O3S/c1-21-15(19)18-14-16-12-8-7-11(9-13(12)17-14)22(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) COC(=O)NC1=NC2=CC=C(C=C2N1)S(=O)C1=CC=CC=C1 18 BEZZFPOZAYTVHN-UHFFFAOYSA-N 138 C6H10O4 146.142 3474 -0.02 -0.66 124-04-9 74.6 0 adipic acid " -INDIGO-08151712082D 10 9 0 0 0 0 0 0 0 0999 V2000 1.0461 1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 2.6664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0474 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END " f 0 4 2 0 0 2 5 NA 4 2 InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10) OC(=O)CCCCC(O)=O 2 WNLRTRBMVRJNCN-UHFFFAOYSA-N 147 C6H14N2O2 146.19 3995 -2.22 -0.99 76144-81-5 52.16 0 meldonium " -INDIGO-08151712082D 10 9 0 0 0 0 0 0 0 0999 V2000 0.4125 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 2.8579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 2.1434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M CHG 2 2 1 9 -1 M END " structural analog of gamma-butyrobetaine, also of carnitine; antianginal compound; MET-88 is dihydrate; structure given in first source f 0 5 1 0 0 1 4 NA 4 1 InChI=1S/C6H14N2O2/c1-8(2,3)7-5-4-6(9)10/h7H,4-5H2,1-3H3 C[N+](C)(C)NCCC([O-])=O 1 PVBQYTCFVWZSJK-UHFFFAOYSA-N 139 C6H10O4 146.142 1501 -1.53 0.92 652-67-5 58.92 0 isosorbide " -INDIGO-08151712082D 12 13 0 0 0 0 0 0 0 0999 V2000 -1.4498 -0.7583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9348 -0.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4498 0.5766 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1194 -0.7583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6652 -0.5033 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6652 0.3217 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1194 0.5766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6043 -0.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3743 -1.5429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7048 1.3612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6652 1.1467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6652 -1.3283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 5 6 1 0 0 0 0 4 9 1 1 0 0 0 3 10 1 6 0 0 0 6 11 1 6 0 0 0 5 12 1 6 0 0 0 M END " 1,4:3,6-Dianhydro D-glucitol. Chemically inert osmotic diuretic used mainly to treat hydrocephalus; also used in glaucoma. f 0 6 0 0 0 0 0 NA 4 2 InChI=1S/C6H10O4/c7-3-1-9-6-4(8)2-10-5(3)6/h3-8H,1-2H2/t3-,4+,5-,6-/m1/s1 O[C@H]1CO[C@@H]2[C@H](O)CO[C@H]12 9 KLDXJTOLSGUMSJ-JGWLITMVSA-N OFM 140 C9H6O2 146.145 738 1.41 -2.16 91-64-5 26.3 0 coumarin " -INDIGO-08151712082D 11 12 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 2 11 1 0 0 0 0 M END " effective in reducing edema following crush & thermal injury; structure in Merck Index, 9th ed, #2547; Coumarin itself occurs in the Tonka bean f 6 0 3 0 0 1 0 NA 2 0 InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H O=C1OC2=CC=CC=C2C=C1 12 ZYGHJZDHTFUPRJ-UHFFFAOYSA-N 141 C5H10N2O3 146.146 1311 -3.38 -0.17 56-85-9 106.41 0 glutamine 1 " -INDIGO-08151712082D 10 9 0 0 1 0 0 0 0 0999 V2000 4.6184 2.6664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 1.8414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9039 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 1.8414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0474 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END " A non-essential amino acid present abundantly throughout the body and is involved in many metabolic processes. It is synthesized from GLUTAMIC ACID and AMMONIA. It is the principal carrier of NITROGEN in the body and is an important energy source for many cells. f 0 3 2 0 0 2 4 NA 5 3 InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1 N[C@@H](CCC(N)=O)C(O)=O 2 1 ZDXPYRJPNDTMRX-VKHMYHEASA-N OFP 1089 C16H23NO2 261.365 1373 3.94 -4.43 532-77-4 38.33 0 hexylcaine -caine " -INDIGO-08151712092D 19 20 0 0 0 0 0 0 0 0999 V2000 -1.4289 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 2 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 19 1 0 0 0 0 M END " t 6 9 1 0 0 1 6 NA 3 1 InChI=1S/C16H23NO2/c1-13(12-17-15-10-6-3-7-11-15)19-16(18)14-8-4-2-5-9-14/h2,4-5,8-9,13,15,17H,3,6-7,10-12H2,1H3 CC(CNC1CCCCC1)OC(=O)C1=CC=CC=C1 12 DKLKMKYDWHYZTD-UHFFFAOYSA-N OFM 142 C6H14N2O2 146.19 1622 -3.42 -0.14 56-87-1 89.34 0 lysine 37 " -INDIGO-08151712082D 10 9 0 0 1 0 0 0 0 0999 V2000 1.0461 1.4289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 1.8414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6184 2.6664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0474 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 6 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END " An essential amino acid. It is often added to animal feed. f 0 5 1 0 0 1 5 NA 4 3 InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 NCCCC[C@H](N)C(O)=O 1 7 KDXKERNSBIXSRK-YFKPBYRVSA-N OFP 4952 5165 677324-53-7 methoxy polyethylene glycol-epoetin beta 9 -poetin A pegylated form of recombinant human erythropoietin, a glycosylated protein naturally produced in the kidney that stimulates erythrocyte production in the bone marrow. Methoxypolyethylene glycol epoetin beta may reverse anemias induced by cancer therapy f NA 1 143 C7H16NO2 146.209 3405 -3.75 -2.32 5818-18-8 18.46 0 oxapropanium -ium " -INDIGO-08151712082D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.8612 2.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1467 2.3518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5592 1.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2658 3.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 1.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2352 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9803 -0.1553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1553 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0997 0.6294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 M CHG 1 2 1 M END " t 0 7 0 0 0 0 2 NA 3 0 InChI=1S/C7H16NO2/c1-8(2,3)4-7-5-9-6-10-7/h7H,4-6H2,1-3H3/q+1 C[N+](C)(C)CC1COCO1 4 HJPHIJVSRJVAGC-UHFFFAOYSA-N 144 C7H16NO2 146.209 65 -3.47 -3.13 51-84-3 26.3 0 acetylcholine 1 " -INDIGO-08151712082D 10 9 0 0 0 0 0 0 0 0999 V2000 -0.6039 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3184 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 M CHG 1 7 1 M END " A neurotransmitter found at neuromuscular junctions, autonomic ganglia, parasympathetic effector junctions, a subset of sympathetic effector junctions, and at many sites in the central nervous system. Miochol-E (acetylcholine chloride intraocular solution) is used to obtain miosis of the iris in seconds after delivery of the lens in cataract surgery, in penetrating keratoplasty, iridectomy and other anterior segment surgery where rapid miosis may be required. f 0 6 1 0 0 1 4 NA 3 0 InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1 CC(=O)OCC[N+](C)(C)C 2 1 OIPILFWXSMYKGL-UHFFFAOYSA-N OFP 145 C6H18N4 146.238 2738 -2.37 -0.73 112-24-3 76.1 0 trientine 14 " -INDIGO-08151712082D 10 9 0 0 0 0 0 0 0 0999 V2000 2.2836 2.1434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9980 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 2.5559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1414 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8559 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5704 2.1434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2849 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9993 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7138 2.5559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 M END " An ethylenediamine derivative used as stabilizer for EPOXY RESINS, as ampholyte for ISOELECTRIC FOCUSING and as chelating agent for copper in HEPATOLENTICULAR DEGENERATION. f 0 6 0 0 0 0 7 NA 4 4 InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2 NCCNCCNCCN 0 14 VILCJCGEZXAXTO-UHFFFAOYSA-N OFP 146 C5H9NO4 147.13 1310 -2.69 -0.26 56-86-0 100.62 0 glutamic acid 20 " -INDIGO-08151712082D 10 9 0 0 1 0 0 0 0 0999 V2000 4.6184 2.6664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 1.8414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9039 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0474 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END " A non-essential amino acid naturally occurring in the L-form. Glutamic acid is the most common excitatory neurotransmitter in the CENTRAL NERVOUS SYSTEM. f 0 3 2 0 0 2 4 NA 5 3 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 N[C@@H](CCC(O)=O)C(O)=O 2 15 WHUUTDBJXJRKMK-VKHMYHEASA-N 4718 4945 9011-97-6 pancreozymin A peptide, of about 33 amino acids, secreted by the upper INTESTINAL MUCOSA and also found in the central nervous system. It causes gallbladder contraction, release of pancreatic exocrine (or digestive) enzymes, and affects other gastrointestinal functions. Cholecystokinin may be the mediator of satiety. f NA 239 C2HCl3O2 163.38 3627 1.68 -1.89 76-03-9 37.3 0 trichloroacetic acid 4 " -INDIGO-08151712092D 7 6 0 0 0 0 0 0 0 0999 V2000 0.1105 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.8250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 M END " A strong acid used as a protein precipitant in clinical chemistry and also as a caustic for removing warts. f 0 1 1 0 3 1 1 NA 2 1 InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7) OC(=O)C(Cl)(Cl)Cl 1 4 YNJBWRMUSHSURL-UHFFFAOYSA-N 148 C6H15N2O2 147.197 488 -4.32 -2.41 51-83-2 52.32 0 carbachol 1 " -INDIGO-08151712082D 10 9 0 0 0 0 0 0 0 0999 V2000 0.4125 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 2.8579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M CHG 1 2 1 M END " A slowly hydrolyzed CHOLINERGIC AGONIST that acts at both MUSCARINIC RECEPTORS and NICOTINIC RECEPTORS. f 0 5 1 0 0 1 4 NA 4 1 InChI=1S/C6H14N2O2/c1-8(2,3)4-5-10-6(7)9/h4-5H2,1-3H3,(H-,7,9)/p+1 C[N+](C)(C)CCOC(N)=O 2 1 VPJXQGSRWJZDOB-UHFFFAOYSA-O OFP 149 C6H12O4 148.158 3202 0.94 0.4 27762-78-3 66.76 0 ketoxal " -INDIGO-08151712082D 10 9 0 0 0 0 0 0 0 0999 V2000 1.7605 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 2.6664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0474 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 M END " modifies guanine containing oligoribonucleotides by reacting selectively with guanine in polynucleotides; structure f 0 5 1 0 0 1 4 NA 4 2 InChI=1S/C6H12O4/c1-3-10-4(2)5(7)6(8)9/h4,6,8-9H,3H2,1-2H3 CCOC(C)C(=O)C(O)O 1 YRCRRHNVYVFNTM-UHFFFAOYSA-N 150 C6H15NO3 149.19 2768 -1.23 0.52 102-71-6 63.93 0 trolamine 2 " -INDIGO-08151712082D 10 9 0 0 0 0 0 0 0 0999 V2000 1.4289 -4.7289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.6664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 M END " f 0 6 0 0 0 0 6 NA 4 3 InChI=1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 OCCN(CCO)CCO 0 2 GSEJCLTVZPLZKY-UHFFFAOYSA-N OFM 151 C5H11NO2S 149.21 3347 -1.73 -0.8 63-68-3 63.32 0 methionine 59 " -INDIGO-08151712082D 9 8 0 0 1 0 0 0 0 0999 V2000 1.7605 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 1.4289 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 1.8414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6184 2.6664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0474 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 6 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 M END " A sulfur-containing essential L-amino acid that is important in many body functions. f 0 4 1 0 0 1 4 NA 3 2 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 CSCC[C@H](N)C(O)=O 1 23 FFEARJCKVFRZRR-BYPYZUCNSA-N 5918 C23H16F7N5O2 527.403 5510 4.97 -5.06 1340593-59-0 85.95 1 oteseconazole -conazole " -INDIGO-06222212112D 37 40 0 0 1 0 0 0 0 0999 V2000 -2.3029 -0.8635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5884 -1.2760 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8739 -1.6885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8739 -2.5135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2065 -2.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4614 -3.7830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2864 -3.7830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5414 -2.9984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1759 -0.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5884 0.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4134 0.1530 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1759 0.8674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3509 0.8674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0616 1.5819 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0616 0.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3509 -0.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0009 -1.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7154 -1.5779 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2864 -2.4029 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4134 -2.7049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0009 -3.4194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4134 -4.1339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2384 -4.1339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6509 -3.4194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2384 -2.7049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6509 -4.8483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2384 -5.5628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6509 -6.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4759 -6.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8884 -6.9917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7134 -6.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1259 -7.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5384 -8.4207 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.8404 -7.2937 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.4114 -8.1187 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8884 -5.5628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4759 -4.8483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 6 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 2 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 10 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 13 15 4 0 0 0 0 15 16 4 0 0 0 0 9 16 4 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 20 25 4 0 0 0 0 23 26 1 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 29 36 4 0 0 0 0 36 37 4 0 0 0 0 26 37 4 0 0 0 0 M END " Oteseconazole is an azole metalloenzyme inhibitor targeting the fungal sterol, 14alpha demethylase(CYP51), an enzyme that catalyzes an early step in the biosynthetic pathway of ergosterol, a sterol required for fungal cell membrane formation and integrity. Inhibition of CYP51 results in the accumulation of 14-methylated sterols, some of which are toxic to fungi. Through the inclusion of a tetrazole metal-binding group, oteseconazole has a lower affinity for human CYP enzymes. f 18 5 0 0 7 0 9 NA 7 1 InChI=1S/C23H16F7N5O2/c24-16-4-7-18(19(25)9-16)21(36,11-35-13-32-33-34-35)23(29,30)20-8-3-15(10-31-20)14-1-5-17(6-2-14)37-12-22(26,27)28/h1-10,13,36H,11-12H2/t21-/m0/s1 O[C@@](CN1C=NN=N1)(C1=C(F)C=C(F)C=C1)C(F)(F)C1=CC=C(C=N1)C1=CC=C(OCC(F)(F)F)C=C1 23 IDUYJRXRDSPPRC-NRFANRHFSA-N ONP 152 C5H11NO2S 149.21 2081 -1.73 -1.51 52-67-5 63.32 0 penicillamine 8 " -INDIGO-08151712082D 9 8 0 0 1 0 0 0 0 0999 V2000 0.4125 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 1.8414 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0625 0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 1 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 M END " 3-Mercapto-D-valine. The most characteristic degradation product of the penicillin antibiotics. It is used as an antirheumatic and as a chelating agent in Wilson's disease. f 0 4 1 0 0 1 2 NA 3 2 InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m0/s1 CC(C)(S)[C@@H](N)C(O)=O 1 8 VVNCNSJFMMFHPL-VKHMYHEASA-N OFP 153 C10H15N 149.237 3461 1.98 -2.24 93-88-9 12.03 0 phenpromethamine " -INDIGO-08151712082D 11 11 0 0 0 0 0 0 0 0999 V2000 2.7321 0.2659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3196 0.9804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4946 0.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0821 1.6949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4946 2.4093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2571 1.6949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1554 2.4093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9804 2.4093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3929 1.6949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9804 0.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1554 0.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 M END " t 6 4 0 0 0 0 3 NA 1 1 InChI=1S/C10H15N/c1-9(8-11-2)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3 CNCC(C)C1=CC=CC=C1 6 AUFSOOYCQYDGES-UHFFFAOYSA-N 154 C10H15N 149.237 2140 2.14 -2.29 122-09-8 26.02 0 phentermine 180 -orex " -INDIGO-08151712082D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 1.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 3.1895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 M END " A central nervous system stimulant and sympathomimetic with actions and uses similar to those of DEXTROAMPHETAMINE. It has been used most frequently in the treatment of obesity. f 6 4 0 0 0 0 2 NA 1 1 InChI=1S/C10H15N/c1-10(2,11)8-9-6-4-3-5-7-9/h3-7H,8,11H2,1-2H3 CC(C)(N)CC1=CC=CC=C1 6 147 DHHVAGZRUROJKS-UHFFFAOYSA-N OFP 155 C10H15N 149.237 1732 1.89 -2.21 537-46-2 12.03 0 methamphetamine 4 " -INDIGO-08151712082D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 6 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 M END " A central nervous system stimulant and sympathomimetic with actions and uses similar to DEXTROAMPHETAMINE. The smokable form is a drug of abuse and is referred to as crank, crystal, crystal meth, ice, and speed. f 6 4 0 0 0 0 3 NA 1 1 InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m0/s1 CN[C@@H](C)CC1=CC=CC=C1 6 3 MYWUZJCMWCOHBA-VIFPVBQESA-N OFP 5914 C24H26N4O3S 450.56 5506 3.44 -4.14 2151847-10-6 82.61 0 mitapivat " -INDIGO-06222212112D 32 36 0 0 0 0 0 0 0 0999 V2000 -5.3033 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1283 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 13 18 4 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 23 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 27 32 4 0 0 0 0 M END " Mitapivat is a pyruvate kinase activator that acts by allosterically binding to the pyruvate kinase tetramer and increasing pyruvate kinase (PK) activity. The red blood cell (RBC) form of pyruvate kinase (PK-R) is mutated in PK deficiency, which leads to reduced adenosine triphosphate(ATP), shortened RBC lifespan, and chronic hemolysis. f 15 8 1 0 0 1 5 NA 7 1 InChI=1S/C24H26N4O3S/c29-24(28-15-13-27(14-16-28)17-18-6-7-18)20-8-10-21(11-9-20)26-32(30,31)22-5-1-3-19-4-2-12-25-23(19)22/h1-5,8-12,18,26H,6-7,13-17H2 C1CC1CN2CCN(CC2)C(=O)C3=CC=C(C=C3)NS(=O)(=O)C4=CC=CC5=C4N=CC=C5 29 XAYGBKHKBBXDAK-UHFFFAOYSA-N ONP 909 C15H18O3 246.306 1483 0.59 -2.68 158440-71-2 57.53 0 irofulven " -INDIGO-08151712092D 18 20 0 0 0 0 0 0 0 0999 V2000 -1.0133 -4.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0133 -3.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7257 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3009 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7257 -1.9775 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5569 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -3.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3009 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1259 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4402 -1.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7257 -1.1525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0133 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4115 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8404 -3.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1259 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0133 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5548 -2.8087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8404 -1.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 6 0 0 0 5 11 1 1 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 12 16 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 M END " f 0 8 7 0 0 1 1 NA 3 2 InChI=1S/C15H18O3/c1-8-6-10-12(11(8)7-16)9(2)15(4-5-15)14(3,18)13(10)17/h6,16,18H,4-5,7H2,1-3H3/t14-/m0/s1 CC1=C(CO)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1 14 NICJCIQSJJKZAH-AWEZNQCLSA-N 5915 C28H32N4O3 472.589 5507 2.84 -5.31 937272-79-2 67.68 0 pacritinib -tinib " -INDIGO-06222212112D 35 39 0 0 0 0 0 0 0 0999 V2000 2.2221 -0.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9521 0.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1420 0.5880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5396 0.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1827 0.4228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0268 1.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7919 1.3350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0323 -0.5034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3023 -1.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7622 -1.9066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0323 -2.6861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8424 -2.8421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3825 -2.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1124 -1.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6525 -0.8152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3825 -0.0357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9226 0.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7327 0.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2728 1.0557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0829 0.8998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3530 0.1202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8129 -0.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0829 -1.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8931 -1.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1631 -2.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6230 -2.8421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8129 -2.6861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5428 -1.9066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2728 -3.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5428 -4.0893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0028 -4.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1926 -4.5571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9226 -3.7775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4627 -3.1539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1124 -3.6216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 9 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 23 28 4 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 29 34 1 0 0 0 0 33 35 2 0 0 0 0 12 35 1 0 0 0 0 M END " Pacritinib is a kinase inhibitor with activity against Janus-associated kinase 2 (JAK2) and Fms-like receptor tyrosine kinase 3 (FLT3). Pacritinib inhibits both wild-type JAK2 and the JAK2V617F mutant form that is common in patients with myeloproliferative neoplasms. Pacritinib also exhibits inhibitory activity against additional cellular kinases (such as colony-stimulating factor 1 and interleukin 1 receptor-associated kinase 1), the clinical relevance of which is unknown. f 12 10 6 0 0 2 4 NA 7 1 InChI=1S/C28H32N4O3/c1-2-13-32(12-1)14-17-35-27-9-8-25-19-24(27)21-34-16-4-3-15-33-20-22-6-5-7-23(18-22)26-10-11-29-28(30-25)31-26/h3-11,18-19H,1-2,12-17,20-21H2,(H,29,30,31)/b4-3+ C(CN1CCCC1)OC1=CC=C2C=C1COC\C=C\COCC1=CC=CC(=C1)C1=CC=N\C(N1)=N\2 39 HWXVIOGONBBTBY-ONEGZZNKSA-N ONP 157 C5H11NS2 149.27 931 0.59 -2.9 148-18-5 3.24 0 ditiocarb " -INDIGO-08151712082D 8 7 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 M END " A chelating agent that has been used to mobilize toxic metals from the tissues of humans and experimental animals. It is the main metabolite of DISULFIRAM. f 0 4 1 0 0 1 2 NA 1 0 InChI=1S/C5H11NS2/c1-3-6(4-2)5(7)8/h3-4H2,1-2H3,(H,7,8) CCN(CC)C(S)=S 1 LMBWSYZSUOEYSN-UHFFFAOYSA-N 158 C4H6O6 150.086 2566 -3.22 0.03 87-69-4 115.06 0 tartaric acid 3 " -INDIGO-08151712082D 10 9 0 0 0 0 0 0 0 0999 V2000 1.9520 1.9520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2375 -0.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1914 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 1.9520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3809 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 -0.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 3 4 1 1 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END " f 0 2 2 0 0 2 3 NA 6 4 InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m1/s1 O[C@H]([C@@H](O)C(O)=O)C(O)=O 2 3 FEWJPZIEWOKRBE-JCYAYHJZSA-N OFM 159 C5H10O5 150.13 2854 -2.18 0.91 58-86-6 90.15 0 xylose " -INDIGO-08151712082D 10 10 0 0 1 0 0 0 0 0999 V2000 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 4 0 0 0 5 7 1 0 0 0 0 7 8 1 6 0 0 0 7 9 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 1 0 0 0 M END " f 0 5 0 0 0 0 0 NA 5 4 InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5?/m1/s1 O[C@@H]1COC(O)[C@H](O)[C@H]1O 4 SRBFZHDQGSBBOR-IOVATXLUSA-N OFM 160 C9H10O2 150.177 3118 1.99 -2.56 122-46-3 26.3 0 cresatin " -INDIGO-08151712082D 11 11 0 0 0 0 0 0 0 0999 V2000 0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 M END " f 6 2 1 0 0 1 2 NA 2 0 InChI=1S/C9H10O2/c1-7-4-3-5-9(6-7)11-8(2)10/h3-6H,1-2H3 CC(=O)OC1=CC(C)=CC=C1 8 OTGAHJPFNKQGAE-UHFFFAOYSA-N 5967 C9H10ClN5O2 255.66 5559 -1.56 -2.82 138261-41-3 83.66 0 imidacloprid " -INDIGO-07272214422D 17 18 0 0 0 0 0 0 0 0999 V2000 2.7512 0.7634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 -0.0616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 -0.4741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 -0.4741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7041 -1.7840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4492 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6242 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3693 -1.7840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -1.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4131 -0.7221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3715 -0.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5430 0.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0701 0.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1015 1.6988 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8547 0.6369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0262 -0.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 14 16 4 0 0 0 0 16 17 4 0 0 0 0 11 17 4 0 0 0 0 M CHG 2 1 -1 2 1 M END " Systemic contact insecticide exhibiting low mammalian toxicity. This neonicotinoid insecticide acts as an antagonist by binding to postsynaptic nicotinic receptors in the insect central nervous system f 5 3 1 0 1 1 3 NA 7 1 InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13) [O-][N+](=O)NC1=NCCN1CC2=CC=C(Cl)N=C2 13 YWTYJOPNNQFBPC-UHFFFAOYSA-N 161 C9H10O2 150.177 2069 1.98 -1.86 70-70-2 37.3 0 paroxypropione " -INDIGO-08151712082D 11 11 0 0 0 0 0 0 0 0999 V2000 0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 M END " f 6 2 1 0 0 1 2 NA 2 1 InChI=1S/C9H10O2/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3 CCC(=O)C1=CC=C(O)C=C1 7 RARSHUDCJQSEFJ-UHFFFAOYSA-N 162 C9H14N2 150.225 2131 1.34 -1.6 55-52-7 38.05 0 pheniprazine -moxin " -INDIGO-08151712082D 11 11 0 0 0 0 0 0 0 0999 V2000 -2.8286 1.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5430 1.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5430 0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8286 -0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1141 0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1141 1.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3996 1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6852 1.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0293 1.5321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6852 0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7438 1.1196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 8 7 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 M END " t 6 3 0 0 0 0 3 NA 2 2 InChI=1S/C9H14N2/c1-8(11-10)7-9-5-3-2-4-6-9/h2-6,8,11H,7,10H2,1H3 CC(CC1=CC=CC=C1)NN 6 VXTWEDPZMSVFEF-UHFFFAOYSA-N 5916 C22H36O2 332.528 5508 5.03 -5.67 38398-32-2 37.3 0 ganaxolone -olone " Mrv2114 08122212230D 0 0 0 0 0 999 V3000 M V30 BEGIN CTAB M V30 COUNTS 29 32 0 0 1 M V30 BEGIN ATOM M V30 1 H 15.0597 -2.4881 0 0 M V30 2 C 13.5387 -2.729 0 0 CFG=1 M V30 3 C 14.4439 -3.9749 0 0 M V30 4 C 13.5387 -5.2207 0 0 M V30 5 C 12.074 -4.7449 0 0 CFG=1 M V30 6 C 10.7404 -5.5149 0 0 CFG=2 M V30 7 C 10.7404 -7.0549 0 0 M V30 8 C 9.4067 -7.8249 0 0 M V30 9 C 8.073 -7.0549 0 0 CFG=1 M V30 10 C 6.7393 -7.8249 0 0 M V30 11 C 5.4056 -7.0549 0 0 CFG=2 M V30 12 C 4.8789 -8.502 0 0 M V30 13 O 3.889 -6.7874 0 0 M V30 14 C 5.4056 -5.5149 0 0 M V30 15 C 6.7393 -4.7449 0 0 M V30 16 C 8.073 -5.5149 0 0 CFG=1 M V30 17 C 8.073 -3.9749 0 0 M V30 18 C 9.4067 -4.7449 0 0 CFG=1 M V30 19 H 9.4067 -6.2849 0 0 M V30 20 C 9.4067 -3.2049 0 0 M V30 21 C 10.7404 -2.4349 0 0 M V30 22 C 12.074 -3.2049 0 0 CFG=2 M V30 23 C 12.235 -1.6733 0 0 M V30 24 H 8.1536 -8.5927 0 0 M V30 25 H 10.821 -3.977 0 0 M V30 26 H 12.1546 -6.2827 0 0 M V30 27 C 14.3087 -1.3953 0 0 M V30 28 C 15.8487 -1.3953 0 0 M V30 29 O 13.5387 -0.0616 0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 2 1 CFG=3 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 5 6 M V30 5 1 6 7 M V30 6 1 7 8 M V30 7 1 9 10 M V30 8 1 11 10 M V30 9 1 11 12 CFG=1 M V30 10 1 11 13 CFG=3 M V30 11 1 11 14 M V30 12 1 14 15 M V30 13 1 16 15 M V30 14 1 9 16 M V30 15 1 16 17 CFG=1 M V30 16 1 16 18 M V30 17 1 18 6 M V30 18 1 18 19 CFG=3 M V30 19 1 18 20 M V30 20 1 20 21 M V30 21 1 22 21 M V30 22 1 22 2 M V30 23 1 5 22 M V30 24 1 22 23 CFG=1 M V30 25 1 9 24 CFG=3 M V30 26 1 9 8 M V30 27 1 6 25 CFG=1 M V30 28 1 5 4 M V30 29 1 5 26 CFG=3 M V30 30 1 27 28 M V30 31 2 27 29 M V30 32 1 2 27 CFG=1 M V30 END BOND M V30 END CTAB M END " The precise mechanism by which ganaxolone exerts its therapeutic effects in the treatment of seizures associated with CDD is unknown, but its anticonvulsant effects are thought to result from positive allosteric modulation of the gamma-aminobutyric acid type A (GABAA) receptor in the CNS. f 0 21 1 0 0 1 1 NA 2 1 InChI=1S/C22H36O2/c1-14(23)17-7-8-18-16-6-5-15-13-20(2,24)11-12-21(15,3)19(16)9-10-22(17,18)4/h15-19,24H,5-13H2,1-4H3/t15-,16-,17+,18-,19-,20+,21-,22+/m0/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])C[C@](C)(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(C)=O 21 PGTVWKLGGCQMBR-FLBATMFCSA-N 5769 5463 2171511-58-1 amivantamab -tamab " Mrv2114 10262116080D 0 0 0 0 0 999 V3000 M V30 BEGIN CTAB M V30 COUNTS 0 0 0 0 0 M V30 BEGIN ATOM M V30 END ATOM M V30 END CTAB M END " Amivantamab-vmjw is a bispecific antibody that binds to the extracellular domains of EGFR and MET. In in vitro and in vivo studies amivantamab-vmjw was able to disrupt EGFR and MET signaling functions through blocking ligand binding and, in exon 20 insertion mutation models, degradation of EGFR and MET. The presence of EGFR and MET on the surface of tumor cells also allows for targeting of these cells for destruction by immune effector cells, such as natural killer cells and macrophages, through antibody-dependent cellular cytotoxicity ( ADCC) and trogocytosis mechanisms, respectively. f NA 164 C8H9NO2 151.165 52 0.49 -1.56 103-90-2 49.33 0 paracetamol 5073 " -INDIGO-08151712082D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.0295 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7439 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7439 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0295 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6850 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6850 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4584 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3995 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1139 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8284 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1139 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END " Analgesic antipyretic derivative of acetanilide. It has weak anti-inflammatory properties and is used as a common analgesic, but may cause liver, blood cell, and kidney damage. f 6 1 1 0 0 1 1 NA 3 2 InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) CC(=O)NC1=CC=C(O)C=C1 8 4693 RZVAJINKPMORJF-UHFFFAOYSA-N OFP 175 C5H4N4S 152.18 2682 -1.09 -2.35 5334-23-6 53.07 0 tisopurine " -INDIGO-08151712082D 10 11 0 0 0 0 0 0 0 0999 V2000 2.2825 -0.9075 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2825 -0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5680 0.3300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5680 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2825 1.5675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9970 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7816 1.4099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2665 0.7425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7816 0.0751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9970 0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 6 10 2 0 0 0 0 M END " 4-thio analog of allopurinol; structure f 3 0 2 0 0 2 0 NA 4 2 InChI=1S/C5H4N4S/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10) S=C1N=CNC2=C1C=NN2 11 PYAOPMWCFSVFOT-UHFFFAOYSA-N 165 C8H9NO2 151.165 22 -1.43 -1.62 56-91-7 63.32 0 aminomethylbenzoic acid " -INDIGO-08151712082D 11 11 0 0 0 0 0 0 0 0999 V2000 0.0000 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END " f 6 1 1 0 0 1 2 NA 3 2 InChI=1S/C8H9NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5,9H2,(H,10,11) NCC1=CC=C(C=C1)C(O)=O 7 QCTBMLYLENLHLA-UHFFFAOYSA-N 166 C7H9N3O 151.169 2128 0.12 -1.69 103-03-7 67.15 0 phenicarbazide " -INDIGO-08151712082D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.7145 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 M END " f 6 0 1 0 0 1 2 NA 4 3 InChI=1S/C7H9N3O/c8-7(11)10-9-6-4-2-1-3-5-6/h1-5,9H,(H3,8,10,11) NC(=O)NNC1=CC=CC=C1 8 AVKHCKXGKPAGEI-UHFFFAOYSA-N 167 C9H13NO 151.209 3389 0.58 -0.87 492-39-7 46.25 0 cathine " -INDIGO-08151712082D 11 11 0 0 0 0 0 0 0 0999 V2000 0.3564 -1.5630 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0713 -1.9747 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3564 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -2.8002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 6 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 M END " major metabolite of diethylpropion in man under acidic urine conditions; RN given refers to cpd without isomeric designation f 6 3 0 0 0 0 2 NA 2 2 InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9+/m0/s1 C[C@H](N)[C@@H](O)C1=CC=CC=C1 6 DLNKOYKMWOXYQA-IONNQARKSA-N 168 C9H13NO 151.209 2149 0.58 -0.87 14838-15-4 46.25 0 phenylpropanolamine " -INDIGO-08151712082D 11 11 0 0 0 0 0 0 0 0999 V2000 0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 M END " A sympathomimetic that acts mainly by causing release of NOREPINEPHRINE but also has direct agonist activity at some adrenergic receptors. It is most commonly used as a nasal vasoconstrictor and an appetite depressant. t 6 3 0 0 0 0 2 NA 2 2 InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3 CC(N)C(O)C1=CC=CC=C1 6 DLNKOYKMWOXYQA-UHFFFAOYSA-N OFM 169 C9H13NO 151.209 1394 1.07 -1.68 103-86-6 46.25 0 hydroxyamfetamine 1 " -INDIGO-08151712082D 11 11 0 0 0 0 0 0 0 0999 V2000 2.6630 1.7625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9486 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9486 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2341 1.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 1.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6238 0.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 M END " Amphetamine metabolite with sympathomimetic effects. It is sometimes called alpha-methyltyramine, which may also refer to the meta isomer, gepefrine. t 6 3 0 0 0 0 2 NA 2 2 InChI=1S/C9H13NO/c1-7(10)6-8-2-4-9(11)5-3-8/h2-5,7,11H,6,10H2,1H3 CC(N)CC1=CC=C(O)C=C1 6 1 GIKNHHRFLCDOEU-UHFFFAOYSA-N OFP 170 C9H13NO 151.209 1290 1.07 -1.64 18840-47-6 46.25 0 gepefrine -frine " -INDIGO-08151712082D 11 11 0 0 1 0 0 0 0 0999 V2000 0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 1 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 5 11 1 0 0 0 0 M END " isomer of PARA-HYDROXYAMPHETAMINE which is also called alpha-methyl-tyramine f 6 3 0 0 0 0 2 NA 2 2 InChI=1S/C9H13NO/c1-7(10)5-8-3-2-4-9(11)6-8/h2-4,6-7,11H,5,10H2,1H3/t7-/m0/s1 C[C@H](N)CC1=CC=CC(O)=C1 6 WTDGMHYYGNJEKQ-ZETCQYMHSA-N 171 C10H17N 151.253 144 2 -3.25 768-94-5 26.02 0 amantadine 59 -mantadine " -INDIGO-08151712082D 11 13 0 0 0 0 0 0 0 0999 V2000 0.8517 -2.4835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8517 -1.6585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1163 -2.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5657 -1.2419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3012 -1.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0368 -1.2419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0368 -0.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3012 -0.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5657 -0.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8517 -0.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5873 -2.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 6 11 1 0 0 0 0 8 10 1 0 0 0 0 2 10 1 0 0 0 0 4 9 1 0 0 0 0 6 7 1 0 0 0 0 M END " An antiviral that is used in the prophylactic or symptomatic treatment of influenza A. It is also used as an antiparkinsonian agent, to treat extrapyramidal reactions, and for postherpetic neuralgia. The mechanisms of its effects in movement disorders are not well understood but probably reflect an increase in synthesis and release of dopamine, with perhaps some inhibition of dopamine uptake. f 0 10 0 0 0 0 0 NA 1 1 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 NC12CC3CC(CC(C3)C1)C2 12 54 DKNWSYNQZKUICI-UHFFFAOYSA-N OFP 4727 4954 205923-56-4 cetuximab 2 -ximab A chimeric monoclonal antibody that functions as an ANTINEOPLASTIC AGENT through its binding to the EPIDERMAL GROWTH FACTOR RECEPTOR, where it prevents the binding and signaling action of cell growth and survival factors. f NA 1 172 C8H8O3 152.149 1766 1.99 -1.62 99-76-3 46.53 0 methylparaben 3 " -INDIGO-08151712082D 11 11 0 0 0 0 0 0 0 0999 V2000 0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 M END " used as a preservative in cosmetics but potentiates UV-induced damage of skin; RN given refers to parent cpd f 6 1 1 0 0 1 2 NA 3 1 InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3 COC(=O)C1=CC=C(O)C=C1 8 3 LXCFILQKKLGQFO-UHFFFAOYSA-N 173 C8H8O3 152.149 1629 0.5 -0.96 90-64-2 57.53 0 mandelic acid " -INDIGO-08151712082D 11 11 0 0 0 0 0 0 0 0999 V2000 1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 M END " t 6 1 1 0 0 1 2 NA 3 2 InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11) OC(C(O)=O)C1=CC=CC=C1 7 IWYDHOAUDWTVEP-UHFFFAOYSA-N 174 C7H8N2O2 152.153 1905 -0.43 -0.92 3569-99-1 62.22 0 hydroxymethylnicotinamide nico- " -INDIGO-08151712082D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.7145 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 M END " f 5 1 1 0 0 1 2 NA 4 2 InChI=1S/C7H8N2O2/c10-5-9-7(11)6-2-1-3-8-4-6/h1-4,10H,5H2,(H,9,11) OCNC(=O)C1=CN=CC=C1 8 JRFKIOFLCXKVOT-UHFFFAOYSA-N 176 C5H4N4S 152.18 1708 -1.33 -2.32 50-44-2 53.07 0 mercaptopurine 6 " -INDIGO-08151712082D 10 11 0 0 0 0 0 0 0 0999 V2000 3.2789 2.0625 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 1.0799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2949 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 -0.2549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 6 10 1 0 0 0 0 M END " An antimetabolite antineoplastic agent with immunosuppressant properties. It interferes with nucleic acid synthesis by inhibiting purine metabolism and is used, usually in combination with other drugs, in the treatment of or in remission maintenance programs for leukemia. f 3 0 2 0 0 2 0 NA 4 2 InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) S=C1N=CNC2=C1NC=N2 11 6 GLVAUDGFNGKCSF-UHFFFAOYSA-N OFP 177 C10H16O 152.237 3755 2.69 -2.13 28587-71-5 17.07 0 homocamfin " -INDIGO-08151712082D 11 11 0 0 0 0 0 0 0 0999 V2000 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 4 11 1 0 0 0 0 M END " f 0 7 3 0 0 1 1 NA 1 0 InChI=1S/C10H16O/c1-7(2)9-4-8(3)5-10(11)6-9/h5,7,9H,4,6H2,1-3H3 CC(C)C1CC(C)=CC(=O)C1 6 XHJJEWBMBSQVCJ-UHFFFAOYSA-N 178 C10H16O 152.237 470 2.18 -2.24 76-22-2 17.07 0 camphor 822 " -INDIGO-08151712082D 11 12 0 0 0 0 0 0 0 0999 V2000 1.6436 0.3570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9807 -0.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2526 0.2537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1407 -0.9495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9362 -1.4148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6411 -2.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9106 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9094 -2.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1351 -2.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4595 -2.6321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5004 -1.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 6 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 4 11 1 0 0 0 0 7 2 1 0 0 0 0 M END " A bicyclic monoterpene ketone found widely in plants, especially CINNAMOMUM CAMPHORA. It is used topically as a skin antipruritic and as an anti-infective agent. t 0 9 1 0 0 1 0 NA 1 0 InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3 CC1(C)C2CCC1(C)C(=O)C2 9 821 DSSYKIVIOFKYAU-UHFFFAOYSA-N 179 C7H7NO3 153.137 2050 1.06 -1.11 65-49-6 83.55 0 aminosalicylic acid 1 " -INDIGO-08151712082D 11 11 0 0 0 0 0 0 0 0999 V2000 0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END " An antitubercular agent often administered in association with ISONIAZID. The sodium salt of the drug is better tolerated than the free acid. f 6 0 1 0 0 1 1 NA 4 3 InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11) NC1=CC(O)=C(C=C1)C(O)=O 7 1 WUBBRNOQWQTFEX-UHFFFAOYSA-N OFP 180 C7H7NO3 153.137 1710 1.06 -1.1 89-57-6 83.55 0 mesalazine 54 -salazine " -INDIGO-08151712082D 11 11 0 0 0 0 0 0 0 0999 V2000 0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 4 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 2 11 1 0 0 0 0 M END " An anti-inflammatory agent, structurally related to the SALICYLATES, which is active in INFLAMMATORY BOWEL DISEASE. It is considered to be the active moiety of SULPHASALAZINE. (From Martindale, The Extra Pharmacopoeia, 30th ed) f 6 0 1 0 0 1 1 NA 4 3 InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11) NC1=CC(C(O)=O)=C(O)C=C1 7 53 KBOPZPXVLCULAV-UHFFFAOYSA-N OFP 181 C8H11NO2 153.181 3396 -0.39 -0.95 104-14-3 66.48 0 octopamine 1 -opamine " -INDIGO-08151712082D 11 11 0 0 0 0 0 0 0 0999 V2000 2.9228 1.6125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2084 1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4939 1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4939 2.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7794 1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0650 1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3640 -0.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0650 -0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7794 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 M END " An alpha-adrenergic sympathomimetic amine, biosynthesized from tyramine in the CNS and platelets and also in invertebrate nervous systems. It is used to treat hypotension and as a cardiotonic. The natural D(-) form is more potent than the L(+) form in producing cardiovascular adrenergic responses. It is also a neurotransmitter in some invertebrates. t 6 2 0 0 0 0 2 NA 3 3 InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2 NCC(O)C1=CC=C(O)C=C1 6 1 QHGUCRYDKWKLMG-UHFFFAOYSA-N 182 C8H11NO2 153.181 3056 1.82 -2.08 6606-65-1 50.09 0 enbucrilate " -INDIGO-08151712082D 11 10 0 0 0 0 0 0 0 0999 V2000 2.9980 -2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 -2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1414 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8559 -2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5704 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5704 -1.3184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2849 -2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2849 -3.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9993 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7138 -1.7309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 3 0 0 0 0 M END " A tissue adhesive that is applied as a monomer to moist tissue and polymerizes to form a bond. It is slowly biodegradable and used in all kinds of surgery, including dental. f 0 4 3 1 0 1 5 NA 3 0 InChI=1S/C8H11NO2/c1-3-4-5-11-8(10)7(2)6-9/h2-5H2,1H3 CCCCOC(=O)C(=C)C#N 4 JJJFUHOGVZWXNQ-UHFFFAOYSA-N 183 C8H11NO2 153.181 1966 -0.39 -0.91 536-21-0 66.48 0 norfenefrine -frine " -INDIGO-08151712082D 11 11 0 0 0 0 0 0 0 0999 V2000 3.0527 1.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3383 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6238 1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6238 2.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9093 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1949 1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5196 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2341 1.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5196 0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1949 -0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9093 0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 M END " t 6 2 0 0 0 0 2 NA 3 3 InChI=1S/C8H11NO2/c9-5-8(11)6-2-1-3-7(10)4-6/h1-4,8,10-11H,5,9H2 NCC(O)C1=CC(O)=CC=C1 6 LRCXRAABFLIVAI-UHFFFAOYSA-N 184 C8H11NO2 153.181 947 0.17 -1.31 51-61-6 66.48 0 dopamine 22 -opamine " -INDIGO-08151712082D 11 11 0 0 0 0 0 0 0 0999 V2000 0.0000 3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 M END " One of the catecholamine NEUROTRANSMITTERS in the brain. It is derived from TYROSINE and is the precursor to NOREPINEPHRINE and EPINEPHRINE. Dopamine is a major transmitter in the extrapyramidal system of the brain, and important in regulating movement. A family of receptors (RECEPTORS, DOPAMINE) mediate its action. f 6 2 0 0 0 0 2 NA 3 3 InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 NCCC1=CC(O)=C(O)C=C1 6 13 VYFYYTLLBUKUHU-UHFFFAOYSA-N OFP 187 C7H6O4 154.121 3260 1.62 -1.1 490-79-9 77.76 0 gentisic acid " -INDIGO-08151712082D 11 11 0 0 0 0 0 0 0 0999 V2000 0.0000 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 4 11 1 0 0 0 0 M END " f 6 0 1 0 0 1 1 NA 4 3 InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11) OC(=O)C1=C(O)C=CC(O)=C1 7 WXTMDXOMEHJXQO-UHFFFAOYSA-N 188 C6H6N2O3 154.125 76 0.28 -1.11 51037-30-0 75.65 0 acipimox " -INDIGO-08151712082D 11 11 0 0 0 0 0 0 0 0999 V2000 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M CHG 2 7 1 8 -1 M END " lipolysis inhibitor f 4 1 1 0 0 1 1 NA 5 1 InChI=1S/C6H6N2O3/c1-4-2-7-5(6(9)10)3-8(4)11/h2-3H,1H3,(H,9,10) CC1=CN=C(C=[N+]1[O-])C(O)=O 7 DJQOOSBJCLSSEY-UHFFFAOYSA-N 189 C7H14N4 154.217 1341 1.44 -1.73 1113-10-6 71.7 0 guancidine guan- " -INDIGO-08151712082D 11 10 0 0 0 0 0 0 0 0999 V2000 3.3000 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -1.4289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 3 0 0 0 0 M END " minor descriptor (72-85); on-line & Index Medicus search GUANIDINES (72-85) f 0 5 1 1 0 1 2 NA 4 3 InChI=1S/C7H14N4/c1-4-7(2,3)11-6(9)10-5-8/h4H2,1-3H3,(H3,9,10,11) CCC(C)(C)NC(=N)NC#N 4 VZVGEDRCVUKSEL-UHFFFAOYSA-N 190 C7H9NO3 155.153 3666 -0.06 -0.09 526-35-2 46.61 0 allomethadione " -INDIGO-08151712082D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.6550 0.9533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1742 0.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7248 -0.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0205 -1.1499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0720 -0.1662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.6854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4834 -0.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1245 -0.9089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1152 0.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8071 1.1070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9980 0.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 5 9 1 0 0 0 0 1 9 1 0 0 0 0 9 10 2 0 0 0 0 2 11 1 0 0 0 0 M END " t 0 3 4 0 0 2 2 NA 4 0 InChI=1S/C7H9NO3/c1-3-4-8-6(9)5(2)11-7(8)10/h3,5H,1,4H2,2H3 CC1OC(=O)N(CC=C)C1=O 8 XWZXRENCCHMZNF-UHFFFAOYSA-N 531 C11H13NO3 207.229 2702 1.48 -0.58 29218-27-7 49.77 0 toloxatone " -INDIGO-03252019382D 15 16 0 0 0 0 0 0 0 0999 V2000 1.7679 -3.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0534 -3.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0534 -4.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7679 -4.8911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4823 -4.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4823 -3.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3389 -3.2411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2527 -2.4206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5543 -2.2491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9668 -2.9636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4148 -3.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8657 -1.8685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.0498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2722 -2.3824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1968 -3.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 8 9 1 0 0 0 0 10 9 1 0 0 0 0 10 11 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 6 15 1 0 0 0 0 M END " oxazolidinone derivative; psychotropic drug; structure t 6 5 1 0 0 1 2 NA 3 0 InChI=1S/C11H13NO3/c1-8-3-2-4-9(5-8)12-6-10(7-13)15-11(12)14/h2-5,10,13H,6-7H2,1H3 CC1=CC=CC(=C1)N1CC(CO)OC1=O 12 MXUNKHLAEDCYJL-UHFFFAOYSA-N 191 C6H9N3O2 155.157 1377 -3.73 -0.4 71-00-1 92 0 histidine 64 " -INDIGO-08151712082D 11 11 0 0 1 0 0 0 0 0999 V2000 -0.8612 1.9393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1467 2.3518 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5678 1.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2352 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9803 -0.1553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1553 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0997 0.6294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1467 3.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8612 3.5893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 3.5893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END " An essential amino acid that is required for the production of HISTAMINE. f 3 2 1 0 0 1 3 NA 5 3 InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 N[C@@H](CC1=CN=CN1)C(O)=O 6 28 HNDVDQJCIGZPNO-YFKPBYRVSA-N 5917 C49H68LuN9O16 1216.074 5509 -12.02 -4.32 1703749-62-5 336.3 3 lutetium (177Lu) vipivotide tetraxetan " -INDIGO-06222212112D 75 77 0 0 1 0 0 0 0 0999 V2000 5.6178 -21.2629 0.0000 Lu 0 0 0 0 0 0 0 0 0 0 0 0 -9.1796 -13.8132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4652 -13.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4652 -12.5757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7507 -13.8132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0362 -13.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3217 -13.8132 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6073 -13.4007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8928 -13.8132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8928 -14.6382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1783 -13.4007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4639 -13.8132 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7494 -13.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0349 -13.8132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3204 -13.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6060 -13.8132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1085 -13.4007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8230 -13.8132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8230 -14.6382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5374 -13.4007 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5374 -12.5757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8230 -12.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8230 -11.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1085 -10.9257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6060 -11.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3204 -10.9257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3204 -10.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6060 -9.6882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1085 -10.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6060 -12.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1085 -12.5757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2519 -13.8132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9664 -13.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9664 -12.5757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6809 -13.8132 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3953 -13.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1098 -13.8132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1098 -14.6382 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8243 -15.0507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8243 -15.8757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5387 -16.2882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2532 -15.8757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5387 -17.1132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2532 -17.5257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6698 -18.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8834 -18.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6803 -19.1194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2678 -19.8339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4428 -19.8339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0303 -20.5484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0303 -19.1194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2636 -19.7028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0605 -19.4893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2740 -18.6924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9885 -19.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9885 -19.9299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7030 -20.3424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2740 -20.3424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8574 -18.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6439 -17.3121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8470 -17.0986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2595 -16.3841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0845 -16.3841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4970 -15.6697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4970 -17.0986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2636 -16.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4667 -16.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3953 -15.0507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6809 -14.6382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4639 -14.6382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1783 -15.0507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7494 -15.0507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3217 -14.6382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6073 -15.0507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0362 -15.0507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 6 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 12 11 1 1 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 24 29 4 0 0 0 0 25 30 4 0 0 0 0 30 31 4 0 0 0 0 22 31 4 0 0 0 0 20 32 1 6 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 35 33 1 1 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 6 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 2 0 0 0 0 47 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 2 0 0 0 0 54 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 63 65 2 0 0 0 0 61 66 1 0 0 0 0 66 67 1 0 0 0 0 44 67 1 0 0 0 0 38 68 1 0 0 0 0 68 69 1 0 0 0 0 35 69 1 0 0 0 0 12 70 1 0 0 0 0 70 71 1 0 0 0 0 70 72 2 0 0 0 0 7 73 1 0 0 0 0 73 74 1 0 0 0 0 73 75 2 0 0 0 0 M CHG 4 1 3 50 -1 57 -1 64 -1 M ISO 1 1 177 M END " Lutetium Lu 177 vipivotide tetraxetan is a radioligand therapeutic agent. The active moiety of lutetium Lu 177 vipivotide tetraxetan is the radionuclide lutetium-177 which is linked to a moiety that binds to PSMA, a transmembrane protein that is expressed in prostate cancer, including mCRPC. Upon binding of lutetium Lu 177 vipivotide tetraxetan to PSMA- expressing cells, the beta-minus emission from lutetium-177 delivers radiation to PSMA-expressing cells, as well as to surrounding cells, and induces DNA damage which can lead to cell death. f 10 29 10 0 0 10 27 NA 25 8 InChI=1S/C49H71N9O16.Lu/c59-40(28-55-17-19-56(29-42(62)63)21-23-58(31-44(66)67)24-22-57(20-18-55)30-43(64)65)51-27-32-8-12-35(13-9-32)45(68)52-39(26-33-10-11-34-5-1-2-6-36(34)25-33)46(69)50-16-4-3-7-37(47(70)71)53-49(74)54-38(48(72)73)14-15-41(60)61;/h1-2,5-6,10-11,25,32,35,37-39H,3-4,7-9,12-24,26-31H2,(H,50,69)(H,51,59)(H,52,68)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,70,71)(H,72,73)(H2,53,54,74);/q;+3/p-3/t32-,35-,37-,38-,39-;/m0./s1/i;1+2 [177Lu+3].OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](CC1=CC2=C(C=CC=C2)C=C1)NC(=O)[C@H]1CC[C@H](CNC(=O)CN2CCN(CC([O-])=O)CCN(CC([O-])=O)CCN(CC([O-])=O)CC2)CC1)C(O)=O)C(O)=O 39 RSTDSVVLNYFDHY-BGOLSCJMSA-K ONP 192 C8H13NO2 155.197 3013 0.95 -0.79 64-65-3 46.17 0 bemegride " -INDIGO-08151712082D 11 11 0 0 0 0 0 0 0 0999 V2000 2.0572 1.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2448 1.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1842 1.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 3 11 1 0 0 0 0 M END " A CNS stimulant that is used to induce convulsions in experimental animals. It has also been used as a respiratory stimulant and in the treatment of barbiturate overdose. f 0 6 2 0 0 2 1 NA 3 1 InChI=1S/C8H13NO2/c1-3-8(2)4-6(10)9-7(11)5-8/h3-5H2,1-2H3,(H,9,10,11) CCC1(C)CC(=O)NC(=O)C1 8 ORRZGUBHBVWWOP-UHFFFAOYSA-N 194 C9H17NO 155.241 3640 1.75 -2.08 512-48-1 43.09 0 valdetamide " -INDIGO-08151712082D 11 10 0 0 0 0 0 0 0 0999 V2000 -0.1914 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 -1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3809 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END " f 0 6 3 0 0 1 5 NA 2 1 InChI=1S/C9H17NO/c1-4-7-9(5-2,6-3)8(10)11/h4H,1,5-7H2,2-3H3,(H2,10,11) CCC(CC)(CC=C)C(N)=O 2 LOMDVEFCNVDZMZ-UHFFFAOYSA-N 196 C10H21N 155.285 2305 2.97 -3.23 101-40-6 12.03 0 propylhexedrine 1 -drine " -INDIGO-08151712082D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.8268 0.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5413 0.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5413 -0.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8268 -0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1123 -0.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1123 0.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3978 0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3166 0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0311 0.7071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7456 0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3166 -0.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 8 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 M END " t 0 10 0 0 0 0 3 NA 1 1 InChI=1S/C10H21N/c1-9(11-2)8-10-6-4-3-5-7-10/h9-11H,3-8H2,1-2H3 CNC(C)CC1CCCCC1 4 1 JCRIVQIOJSSCQD-UHFFFAOYSA-N 5929 C17H18O2 254.329 5521 4.39 -3.87 79338-84-4 40.46 0 tapinarof " -INDIGO-06222212112D 19 20 0 0 0 0 0 0 0 0999 V2000 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 5 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 11 16 4 0 0 0 0 8 17 4 0 0 0 0 17 18 4 0 0 0 0 4 18 4 0 0 0 0 18 19 1 0 0 0 0 M END " Tapinarof is an aryl hydrocarbon receptor (AhR) agonist. The specific mechanisms by which VTAMA cream exerts its therapeutic action in psoriasis patients are unknown. f 12 3 2 0 0 0 3 NA 2 2 InChI=1S/C17H18O2/c1-12(2)17-15(18)10-14(11-16(17)19)9-8-13-6-4-3-5-7-13/h3-12,18-19H,1-2H3/b9-8+ CC(C)C1=C(O)C=C(\C=C\C2=CC=CC=C2)C=C1O 13 ZISJNXNHJRQYJO-CMDGGOBGSA-N ONP 4943 5158 198153-51-4 peginterferon alfa-2a 3 interferon alfa‑2a attached to polyethylene glycol f NA 1 203 C8H9ClO 156.61 3094 3.48 -2.26 88-04-0 20.23 0 chloroxylenol 487 " -INDIGO-08151712082D 10 10 0 0 0 0 0 0 0 0999 V2000 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 M END " a antiseptic halogenated phenol, non-toxic, non-corrosive, non-staining with high phenol coefficient, it may be applied directly to a wound and shows no chemical reactivity toward blood f 6 2 0 0 1 0 0 NA 1 1 InChI=1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3 CC1=CC(O)=CC(C)=C1Cl 6 480 OSDLLIBGSJNGJE-UHFFFAOYSA-N 5926 C25H23N9O6S 577.58 5518 2.11 -4.13 180384-56-9 200.11 2 clazosentan -entan " -INDIGO-06222212112D 41 45 0 0 0 0 0 0 0 0999 V2000 -2.2501 6.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2501 6.8277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5356 7.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5356 8.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8212 8.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1067 8.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1067 7.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8212 6.8277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8212 6.0027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1067 5.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6078 6.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6078 6.8277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3222 7.2402 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9097 7.9547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7347 6.5257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 7.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 8.4777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 8.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 8.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 8.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 7.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 7.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3222 5.5902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3222 4.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6078 4.3527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1067 4.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8212 4.3527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5356 4.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2501 4.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2501 3.5277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 4.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 4.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 4.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 3.5277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 3.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 3.5277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 2.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4186 1.8053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1637 1.0206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3387 1.0206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0837 1.8053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 1 0 0 0 0 19 21 4 0 0 0 0 21 22 4 0 0 0 0 16 22 4 0 0 0 0 11 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 10 26 4 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 24 31 1 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 31 36 4 0 0 0 0 35 37 1 0 0 0 0 37 38 4 0 0 0 0 38 39 4 0 0 0 0 39 40 4 0 0 0 0 40 41 4 0 0 0 0 37 41 4 0 0 0 0 M STY 1 1 DAT M SLB 1 1 1 M SAL 1 1 41 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DA ALL 1 1 M SED 1 IMPL_H1 M END " Clazosentan is an endothelin receptor antagonist indicated for the prevention of cerebrovascular spasm after surgery for subarachnoid hemorrhage caused by cerebral aneurysm, and cerebral infarctions and cerebral ischemic symptoms accompanying the cerebrovascular spasm. f 21 4 0 0 0 0 10 NA 15 3 InChI=1S/C25H23N9O6S/c1-15-7-8-20(27-14-15)41(36,37)32-24-21(40-19-6-4-3-5-18(19)38-2)25(39-12-11-35)29-22(28-24)16-9-10-26-17(13-16)23-30-33-34-31-23/h3-10,13-14,35H,11-12H2,1-2H3,(H,28,29,32)(H,30,31,33,34) COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=NC=C(C)C=C2)N=C(N=C1OCCO)C1=CC=NC(=C1)C1=NN=NN1 31 LFWCJABOXHSRGC-UHFFFAOYSA-N 197 C10H21N 155.285 2076 3.46 -1.7 79-55-0 3.24 0 pempidine " -INDIGO-08151712082D 11 11 0 0 0 0 0 0 0 0999 V2000 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2414 0.1433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7111 -0.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3272 1.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1018 1.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 M END " A nicotinic antagonist most commonly used as an experimental tool. It has been used as a ganglionic blocker in the treatment of hypertension but has largely been supplanted for that purpose by more specific drugs. f 0 10 0 0 0 0 0 NA 1 0 InChI=1S/C10H21N/c1-9(2)7-6-8-10(3,4)11(9)5/h6-8H2,1-5H3 CN1C(C)(C)CCCC1(C)C 4 XULIXFLCVXWHRF-UHFFFAOYSA-N 198 C5H11Cl2N 156.05 1647 1.2 -0.67 51-75-2 3.24 0 mechlorethamine 2 " -INDIGO-08151712082D 8 7 0 0 0 0 0 0 0 0999 V2000 3.9039 0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 1.4289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 1.8414 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0474 1.8414 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 M END " A biologic alkylating agent that exerts its cytotoxic effects by forming DNA ADDUCTS and DNA interstrand crosslinks, thereby inhibiting rapidly proliferating cells. The hydrochloride is an antineoplastic agent used to treat HODGKIN DISEASE and LYMPHOMA. f 0 5 0 0 2 0 4 NA 1 0 InChI=1S/C5H11Cl2N/c1-8(4-2-6)5-3-7/h2-5H2,1H3 CN(CCCl)CCCl 0 2 HAWPXGHAZFHHAD-UHFFFAOYSA-N OFP 5936 C50H74O14 899.128 5528 4.51 -5.18 117704-25-3 170.06 3 doramectin -ectin " -INDIGO-07272214422D 68 75 0 0 1 0 0 0 0 0999 V2000 -0.7270 0.4723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0129 0.8373 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6215 1.3647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3159 2.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5559 2.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2037 2.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0851 3.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7329 3.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6144 4.6703 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8481 4.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2622 5.1812 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1436 5.9976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3773 6.3032 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0251 6.8141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7295 5.7923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0368 6.0979 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6846 5.5870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4509 5.8926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1553 6.9143 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9217 7.2199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0402 8.0363 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2739 7.7308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8065 8.3419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9251 9.1583 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6914 9.4639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8099 10.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2773 9.6692 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3958 10.4856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5109 9.3636 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1368 9.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3924 8.5472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4924 7.4252 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3739 8.2416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2588 7.1196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0285 4.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6763 5.3865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1470 4.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9134 3.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0319 2.9372 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3841 2.4263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5026 1.6098 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 1.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9167 1.8152 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7982 2.6316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5645 2.3260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3309 2.0205 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9787 2.5313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8601 3.3478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5079 3.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 3.5531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3928 2.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7450 2.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4494 1.2040 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2157 0.8985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8016 0.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0353 0.9987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8548 1.0990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0885 1.4045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9700 2.2210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4407 0.8937 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3222 1.7101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4733 0.0693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7756 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8082 -1.1954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0454 0.0129 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6522 -0.4274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6744 1.1992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7244 0.3757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 6 0 0 0 9 11 1 0 0 0 0 11 12 1 6 0 0 0 13 12 1 1 0 0 0 13 14 1 6 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 6 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 1 0 0 0 21 20 1 1 0 0 0 21 22 1 6 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 6 0 0 0 25 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 1 0 0 0 27 29 1 0 0 0 0 29 30 1 6 0 0 0 29 31 1 0 0 0 0 21 31 1 0 0 0 0 19 32 1 0 0 0 0 32 33 1 6 0 0 0 32 34 1 0 0 0 0 13 34 1 0 0 0 0 11 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 1 0 0 0 41 40 1 1 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 1 0 0 0 39 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 6 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 47 52 1 0 0 0 0 46 53 1 0 0 0 0 53 54 1 1 0 0 0 53 55 1 0 0 0 0 55 56 2 0 0 0 0 43 56 1 0 0 0 0 41 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 58 60 1 0 0 0 0 60 61 1 1 0 0 0 60 62 1 0 0 0 0 62 63 2 0 0 0 0 63 64 1 0 0 0 0 63 65 1 0 0 0 0 2 65 1 0 0 0 0 65 66 1 1 0 0 0 60 67 1 0 0 0 0 2 67 1 0 0 0 0 5 67 1 0 0 0 0 67 68 1 6 0 0 0 M END " f 0 39 11 0 0 1 7 NA 14 3 InChI=1S/C50H74O14/c1-27-13-12-16-34-26-57-47-42(51)30(4)21-37(50(34,47)54)48(53)60-36-22-35(63-49(25-36)20-19-29(3)45(64-49)33-14-10-9-11-15-33)18-17-28(2)44(27)61-41-24-39(56-8)46(32(6)59-41)62-40-23-38(55-7)43(52)31(5)58-40/h12-13,16-17,19-21,27,29,31-33,35-47,51-52,54H,9-11,14-15,18,22-26H2,1-8H3/b13-12+,28-17+,34-16+/t27-,29-,31-,32-,35+,36-,37-,38-,39-,40-,41-,42+,43-,44-,45-,46-,47+,49+,50+/m0/s1 [H][C@@]12OC\C3=C/C=C/[C@H](C)[C@H](O[C@@]4([H])C[C@H](OC)[C@@H](O[C@@]5([H])C[C@H](OC)[C@@H](O)[C@H](C)O5)[C@H](C)O4)\C(C)=C\C[C@@H]6C[C@@H](C[C@]7(O6)O[C@H](C8CCCCC8)[C@@H](C)C=C7)OC(=O)[C@]([H])(C=C(C)[C@H]1O)[C@@]23O 58 QLFZZSKTJWDQOS-YDBLARSUSA-N 199 C5H4N2O4 156.097 3402 -0.75 -1.54 65-86-1 95.5 0 orotic acid " -INDIGO-08151712082D 11 11 0 0 0 0 0 0 0 0999 V2000 0.0000 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 4 11 1 0 0 0 0 M END " An intermediate product in PYRIMIDINE synthesis which plays a role in chemical conversions between DIHYDROFOLATE and TETRAHYDROFOLATE. f 0 0 5 0 0 3 1 NA 6 3 InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11) OC(=O)C1=CC(=O)NC(=O)N1 9 PXQPEWDEAKTCGB-UHFFFAOYSA-N 5968 C19H20N6O 348.41 5560 4.01 -3.31 27885-92-3 89.91 0 imidocarb " -INDIGO-07272214422D 26 29 0 0 0 0 0 0 0 0999 V2000 -5.6091 -0.1848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6091 0.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8946 1.0527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1801 0.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 1.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 0.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 -0.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 -0.5973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1801 -0.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 -1.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7982 -1.9072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0531 -2.6919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8781 -2.6919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1331 -1.9072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3235 1.0527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0380 0.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0380 -0.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7525 -0.5973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4669 -0.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4669 0.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7525 1.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1814 1.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9351 0.7171 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.4871 1.3302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0746 2.0447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2677 1.8732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 16 21 4 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 22 26 1 0 0 0 0 M END " One of ANTIPROTOZOAL AGENTS used especially against BABESIA in livestock f 12 4 3 0 0 3 4 NA 7 4 InChI=1S/C19H20N6O/c26-19(24-15-5-1-3-13(11-15)17-20-7-8-21-17)25-16-6-2-4-14(12-16)18-22-9-10-23-18/h1-6,11-12H,7-10H2,(H,20,21)(H,22,23)(H2,24,25,26) O=C(NC1=CC=CC(=C1)C2=NCCN2)NC3=CC=CC(=C3)C4=NCCN4 25 SCEVFJUWLLRELN-UHFFFAOYSA-N 200 C5H4N2O4 156.097 3381 1.1 -2.56 6236-05-1 88.87 0 nifuroxime nifur- " -INDIGO-08151712082D 11 11 0 0 0 0 0 0 0 0999 V2000 2.5065 0.1646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9231 0.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1262 0.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8306 -0.2358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0067 -0.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2068 0.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4851 1.0536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9770 0.8999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6182 0.3807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1061 1.7148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3034 0.3781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 1 11 1 4 0 0 0 M CHG 2 8 1 9 -1 M END " was MH 1976-92 (see under NITROFURANS 1976-90); use NITROFURANS to search NIFUROXIME 1976-92; topical anti-infective agent used in protozoal & fungal infections; proposed as a radiosensitizing agent with solid tumors f 4 0 1 0 0 1 2 NA 6 1 InChI=1S/C5H4N2O4/c8-6-3-4-1-2-5(11-4)7(9)10/h1-3,8H ON=CC1=CC=C(O1)[N+]([O-])=O 7 PTBKFATYSVLSSD-UHFFFAOYSA-N 201 C7H12N2O2 156.185 984 1.19 -1.14 95-04-5 72.19 0 ectylurea " -INDIGO-08151712082D 11 10 0 0 0 0 0 0 0 0999 V2000 0.8250 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 1.4289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 2.8579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 2.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END " f 0 3 4 0 0 2 2 NA 4 2 InChI=1S/C7H12N2O2/c1-3-5(4-2)6(10)9-7(8)11/h3H,4H2,1-2H3,(H3,8,9,10,11)/b5-3- CC\C(=C\C)C(=O)NC(N)=O 5 QCUPYFTWJOZAOB-HYXAFXHYSA-N 5927 C14H19N5O4S 353.4 5519 0.6 -2.85 1015787-98-0 156.44 0 gefapixant " -INDIGO-06222212112D 24 25 0 0 0 0 0 0 0 0999 V2000 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -1.9520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -0.5230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 9 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 12 14 4 0 0 0 0 14 15 4 0 0 0 0 8 15 4 0 0 0 0 6 16 4 0 0 0 0 16 17 4 0 0 0 0 3 17 4 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 4 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 21 24 2 0 0 0 0 M END " Gefapixant is a selective, non-narcotic P2X3 receptor antagonist being approved for the treatment of refractory chronic cough or unexplained chronic cough. f 10 4 0 0 0 0 5 NA 9 3 InChI=1S/C14H19N5O4S/c1-7(2)8-4-10(22-3)12(24(17,20)21)5-9(8)23-11-6-18-14(16)19-13(11)15/h4-7H,1-3H3,(H2,17,20,21)(H4,15,16,18,19) COC1=C(C=C(OC2=C(N)N=C(N)N=C2)C(=C1)C(C)C)S(N)(=O)=O 14 HLWURFKMDLAKOD-UHFFFAOYSA-N 5928 C23H32F3N5O4 499.535 5520 1.83 -4.26 2628280-40-8 131.4 0 nirmatrelvir -vir " -INDIGO-06222212112D 37 39 0 0 1 0 0 0 0 0999 V2000 -0.9273 3.8867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1736 3.5511 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2389 4.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0458 4.0941 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1321 3.2736 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8465 2.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5610 3.2736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8465 2.0361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5610 1.6236 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5610 0.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2755 0.3861 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0291 0.7216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5812 0.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1687 -0.6059 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3617 -0.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7486 -0.9864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2755 2.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9899 2.4486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3784 2.9380 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6333 2.1534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4286 2.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6142 1.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2474 2.6660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6589 4.6461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4435 4.3912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4874 5.4531 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7028 5.7080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5312 6.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1443 7.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2534 6.7699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0380 7.0249 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 7.5545 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5083 5.9853 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1005 6.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7136 6.5571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5485 6.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6525 5.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 6 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 9 8 1 6 0 0 0 9 10 1 0 0 0 0 11 10 1 6 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 9 17 1 0 0 0 0 17 18 3 0 0 0 0 5 19 1 0 0 0 0 2 19 1 0 0 0 0 19 20 1 6 0 0 0 19 21 1 0 0 0 0 2 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 4 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 1 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 26 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 M END " Nirmatrelvir plus ritonavir (Paxlovid) is an antiviral therapeutic developed by Pfizer for the treatment and post-exposure prophylaxis of coronavirus disease 2019 (COVID-19). It received conditional approval by EMA, FDA and PMDA. Nirmatrelvir (PF-07321332) is a peptidomimetic inhibitor of the SARS-CoV-2 main protease (Mpro), also referred to as 3C-like protease (3CLpro) or nsp5 protease. Inhibition of the SARS-CoV-2 Mpro renders the protein incapable of processing polyprotein precursors which leads to the prevention of viral replication. Ritonavir inhibits the CYP3A-mediated metabolism of PF-07321332, thereby providing increased plasma concentrations of PF-07321332. f 0 18 4 1 3 4 8 NA 9 3 InChI=1S/C23H32F3N5O4/c1-21(2,3)16(30-20(35)23(24,25)26)19(34)31-10-13-14(22(13,4)5)15(31)18(33)29-12(9-27)8-11-6-7-28-17(11)32/h11-16H,6-8,10H2,1-5H3,(H,28,32)(H,29,33)(H,30,35)/t11-,12-,13-,14-,15-,16+/m0/s1 [H][C@]12CN([C@H](C(=O)N[C@@H](C[C@@H]3CCNC3=O)C#N)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C 17 LIENCHBZNNMNKG-OJFNHCPVSA-N 202 C10H20O 156.269 934 3.23 -2.45 89-78-1 20.23 0 levomenthol 2793 " -INDIGO-08151712082D 11 11 0 0 0 0 0 0 0 0999 V2000 0.7071 1.1491 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0073 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0073 -0.0884 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7071 -0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4216 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4216 0.7366 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7218 -0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7071 1.9741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1361 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1361 1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8506 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 3 7 1 1 0 0 0 1 8 1 1 0 0 0 6 9 1 6 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 M END " A monoterpene cyclohexanol produced from mint oils. f 0 10 0 0 0 0 1 NA 1 1 InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10-/m1/s1 CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O 4 2754 NOOLISFMXDJSKH-KXUCPTDWSA-N OFP 230 C8H18O3 162.229 891 -0.04 -0.16 821-33-0 49.69 0 oxydibutanol " -INDIGO-08151712082D 11 10 0 0 0 0 0 0 0 0999 V2000 2.9980 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 1.3184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1414 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8559 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5704 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2849 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9993 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7138 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9993 1.3184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 M END " f 0 8 0 0 0 0 6 NA 3 2 InChI=1S/C8H18O3/c1-7(9)3-5-11-6-4-8(2)10/h7-10H,3-6H2,1-2H3 CC(O)CCOCCC(C)O 0 AFSYRVDDZGJTIL-UHFFFAOYSA-N 204 C4H3N3O4 157.085 2002 -2.13 -1.34 937-13-3 107.86 0 oteracil -racil " -INDIGO-08151712082D 11 11 0 0 0 0 0 0 0 0999 V2000 0.0000 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 4 11 1 0 0 0 0 M END " Antagonist of urate oxidase. f 0 0 4 0 0 4 1 NA 7 3 InChI=1S/C4H3N3O4/c8-2(9)1-5-3(10)7-4(11)6-1/h(H,8,9)(H2,5,6,7,10,11) OC(=O)C1=NC(=O)NC(=O)N1 9 RYYCJUAHISIHTL-UHFFFAOYSA-N 205 C6H7NO4 157.125 3775 0.86 -2.16 586-84-5 68.19 0 furamicid -nit- " -INDIGO-08151712082D 11 11 0 0 0 0 0 0 0 0999 V2000 1.2822 3.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2822 2.3518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 1.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2352 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9803 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1553 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0997 0.6294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3297 -0.8227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0059 -1.5764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1501 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M CHG 2 9 1 10 -1 M END " f 4 2 0 0 0 0 3 NA 5 0 InChI=1S/C6H7NO4/c1-10-4-5-2-3-6(11-5)7(8)9/h2-3H,4H2,1H3 COCC1=CC=C(O1)[N+]([O-])=O 6 JXUMCVDPMJWGSI-UHFFFAOYSA-N 676 C11H16N2O3 224.26 2556 1.63 -1.96 115-44-6 75.27 0 talbutal -barb- " -INDIGO-08151712092D 16 16 0 0 0 0 0 0 0 0999 V2000 -0.7165 -2.7609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -2.3494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -3.5859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -2.7609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5834 -1.7659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.7609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2979 -2.1795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.1108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.1108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.5859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.3494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0042 -1.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.5244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.1108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 11 15 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 M END " t 0 6 5 0 0 3 4 NA 5 2 InChI=1S/C11H16N2O3/c1-4-6-11(7(3)5-2)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16) CCC(C)C1(CC=C)C(=O)NC(=O)NC1=O 10 BJVVMKUXKQHWJK-UHFFFAOYSA-N OFM 206 C7H11NO3 157.169 2059 0.41 -0.07 115-67-3 46.61 0 paramethadione " -INDIGO-08151712082D 11 11 0 0 0 0 0 0 0 0999 V2000 1.9268 1.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1198 1.7274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0157 1.7274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2352 0.6294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9803 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4652 -0.8227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1553 -0.1553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3297 -0.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0997 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8843 0.8843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 3 10 1 0 0 0 0 10 11 2 0 0 0 0 M END " t 0 5 2 0 0 2 1 NA 4 0 InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3 CCC1(C)OC(=O)N(C)C1=O 7 VQASKUSHBVDKGU-UHFFFAOYSA-N OFM 207 C7H11NO3 157.169 1072 0.41 0.01 520-77-4 46.61 0 ethadione " -INDIGO-08151712082D 11 11 0 0 0 0 0 0 0 0999 V2000 1.1296 -1.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4652 -0.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9803 -0.1553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1553 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3297 -0.8227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0997 0.6294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0157 1.7274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1198 1.7274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2352 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0198 0.8843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 3 10 1 0 0 0 0 10 11 2 0 0 0 0 M END " f 0 5 2 0 0 2 1 NA 4 0 InChI=1S/C7H11NO3/c1-4-8-5(9)7(2,3)11-6(8)10/h4H2,1-3H3 CCN1C(=O)OC(C)(C)C1=O 7 SIGSNYAYBSJATD-UHFFFAOYSA-N 209 C8H15NO2 157.213 2713 -1.8 -0.94 1197-18-8 63.32 0 tranexamic acid 38 " -INDIGO-08151712082D 11 11 0 0 0 0 0 0 0 0999 V2000 0.0000 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 1 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 6 9 1 6 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END " Antifibrinolytic hemostatic used in severe hemorrhage. f 0 7 1 0 0 1 2 NA 3 2 InChI=1S/C8H15NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h6-7H,1-5,9H2,(H,10,11)/t6-,7- NC[C@H]1CC[C@@H](CC1)C(O)=O 5 37 GYDJEQRTZSCIOI-LJGSYFOKSA-N OFP 210 C8H15NO2 157.213 2010 1.97 -0.97 126-93-2 55.62 0 oxanamide " -INDIGO-08151712082D 11 11 0 0 0 0 0 0 0 0999 V2000 2.0796 -1.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3651 -1.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3651 -0.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6507 0.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1743 0.1743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 0.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2350 1.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0569 1.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7114 1.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3627 2.3123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5332 1.4927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END " f 0 7 1 0 0 1 4 NA 3 1 InChI=1S/C8H15NO2/c1-3-5-6-8(4-2,11-6)7(9)10/h6H,3-5H2,1-2H3,(H2,9,10) CCCC1OC1(CC)C(N)=O 4 WBLPIVIXQOFTPQ-UHFFFAOYSA-N 211 C6H15N5 157.221 423 -1.54 -2.32 692-13-7 97.78 0 buformin -formin " -INDIGO-08151712082D 11 10 0 0 0 0 0 0 0 0999 V2000 2.9980 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1414 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8559 2.5559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5704 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5704 1.3184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2849 2.5559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9993 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7138 2.5559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9993 1.3184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END " An oral hypoglycemic agent that inhibits gluconeogenesis, increases glycolysis, and decreases glucose oxidation. f 0 4 2 0 0 2 3 NA 5 5 InChI=1S/C6H15N5/c1-2-3-4-10-6(9)11-5(7)8/h2-4H2,1H3,(H6,7,8,9,10,11) CCCCNC(=N)NC(N)=N 5 XSEUMFJMFFMCIU-UHFFFAOYSA-N 212 C9H19NO 157.257 3762 1.71 -0.67 533-32-4 20.31 0 isovaleryl diethylamide " -INDIGO-08151712082D 11 10 0 0 0 0 0 0 0 0999 V2000 1.6500 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 -0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1250 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3625 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3625 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 M END " f 0 8 1 0 0 1 4 NA 2 0 InChI=1S/C9H19NO/c1-5-10(6-2)9(11)7-8(3)4/h8H,5-7H2,1-4H3 CCN(CC)C(=O)CC(C)C 2 QZMQDHNCNUGQSO-UHFFFAOYSA-N 214 C6H10N2O3 158.157 2021 -1.2 0.48 62613-82-5 83.63 0 oxiracetam -racetam " -INDIGO-08151712082D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.5571 2.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8927 1.4157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2796 0.8637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4349 1.2762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2633 2.0831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3659 0.0432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1885 0.9406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8560 1.4255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6096 1.0900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7697 2.2460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9696 2.8838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 1 11 1 0 0 0 0 M END " t 0 4 2 0 0 2 2 NA 5 2 InChI=1S/C6H10N2O3/c7-5(10)3-8-2-4(9)1-6(8)11/h4,9H,1-3H2,(H2,7,10) NC(=O)CN1CC(O)CC1=O 7 IHLAQQPQKRMGSS-UHFFFAOYSA-N 5940 C19H22FN3O3 359.401 5532 0.63 -2.77 93106-60-6 64.09 0 enrofloxacin -oxacin " -INDIGO-07272214422D 26 29 0 0 0 0 0 0 0 0999 V2000 -3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8414 -3.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0164 -3.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 9 14 4 0 0 0 0 14 15 1 0 0 0 0 12 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 11 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 21 23 1 0 0 0 0 18 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 M END " A fluoroquinolone antibacterial and antimycoplasma agent that is used in veterinary practice f 6 9 4 0 1 2 4 NA 6 1 InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26) CCN1CCN(CC1)C2=CC3=C(C=C2F)C(=O)C(=CN3C4CC4)C(O)=O 23 SPFYMRJSYKOXGV-UHFFFAOYSA-N 215 C10H9NO 159.188 2664 2.58 -2.01 5541-67-3 33.12 0 tiliquinol -quine " -INDIGO-08151712082D 12 13 0 0 0 0 0 0 0 0999 V2000 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 M END " f 9 1 0 0 0 0 0 NA 2 1 InChI=1S/C10H9NO/c1-7-4-5-9(12)10-8(7)3-2-6-11-10/h2-6,12H,1H3 CC1=CC=C(O)C2=C1C=CC=N2 11 RPVGLMKJGQMQSN-UHFFFAOYSA-N 5937 C59H88N2O20 1145.347 5529 4.18 -4.61 56592-32-6 300.39 3 efrotomycin -mycin " -INDIGO-07272214422D 84 88 0 0 1 0 0 0 0 0999 V2000 -5.5600 -11.3671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8249 -11.7416 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1575 -12.2266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4124 -13.0112 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9275 -13.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2631 -14.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7782 -15.0997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1137 -15.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6288 -16.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9643 -17.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7848 -17.3608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4794 -17.9420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6589 -17.8557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8150 -18.6956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3301 -19.3631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5096 -19.2768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6656 -20.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4861 -20.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9710 -19.5355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7915 -19.6218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6355 -18.7819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1204 -18.1144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2374 -13.0112 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7224 -13.6786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4924 -12.2266 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2770 -11.9716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8249 -10.9166 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1105 -10.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5394 -10.5041 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2539 -10.9166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9684 -10.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5394 -9.6791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8249 -9.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2539 -9.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2539 -8.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9684 -8.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9684 -7.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2539 -6.7916 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2539 -5.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9684 -5.5541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5394 -5.5541 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8249 -5.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1105 -5.5541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5394 -4.7291 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3519 -4.8724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7269 -4.8724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1966 -4.2404 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3842 -4.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1020 -5.1589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2895 -5.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7592 -4.6702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0414 -3.8949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4788 -3.4652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6663 -3.3219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4788 -2.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2913 -3.3219 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5734 -2.5467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0431 -1.9147 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8556 -1.7714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3253 -1.1394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7950 -0.5074 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0772 0.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9825 -0.6507 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4522 -0.0187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7344 0.7565 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9219 0.6133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5469 0.8998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8290 1.6750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6415 1.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2987 2.3070 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5809 3.0823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3934 3.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4863 2.1638 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9560 2.7958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2041 1.3885 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3916 1.2453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1095 0.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7004 -1.4259 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8879 -1.5692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6057 -2.3444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2307 -2.0579 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9485 -2.8332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8216 -3.9539 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6340 -3.8106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 6 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 14 21 1 0 0 0 0 21 22 2 0 0 0 0 4 23 1 0 0 0 0 23 24 1 6 0 0 0 23 25 1 0 0 0 0 2 25 1 0 0 0 0 25 26 1 6 0 0 0 2 27 1 6 0 0 0 27 28 1 1 0 0 0 27 29 1 0 0 0 0 29 30 1 6 0 0 0 30 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 41 39 1 6 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 44 41 1 6 0 0 0 44 45 1 1 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 6 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 47 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 53 56 1 0 0 0 0 56 57 1 6 0 0 0 58 57 1 6 0 0 0 58 59 1 1 0 0 0 58 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 6 0 0 0 61 63 1 0 0 0 0 63 64 1 1 0 0 0 65 64 1 6 0 0 0 65 66 1 1 0 0 0 65 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 1 0 0 0 68 70 1 0 0 0 0 70 71 1 6 0 0 0 71 72 1 0 0 0 0 70 73 1 0 0 0 0 73 74 1 1 0 0 0 73 75 1 0 0 0 0 65 75 1 0 0 0 0 75 76 1 1 0 0 0 76 77 1 0 0 0 0 63 78 1 0 0 0 0 78 79 1 1 0 0 0 79 80 1 0 0 0 0 78 81 1 0 0 0 0 58 81 1 0 0 0 0 81 82 1 1 0 0 0 56 83 1 0 0 0 0 44 83 1 0 0 0 0 83 84 1 6 0 0 0 M END " From Streptomyces lactamdurans f 0 38 21 0 0 3 24 NA 22 8 InChI=1S/C59H88N2O20/c1-15-17-19-27-39-58(8,9)53(80-56-45(67)50(74-13)49(35(7)76-56)79-57-51(75-14)44(66)48(73-12)34(6)77-57)52(68)59(71,81-39)36(16-2)54(69)60-29-23-22-25-32(4)46(72-11)33(5)47-43(65)42(64)38(78-47)26-21-18-20-24-31(3)41(63)40-37(62)28-30-61(10)55(40)70/h15,17-28,30,33-36,38-39,42-53,56-57,62,64-68,71H,16,29H2,1-14H3,(H,60,69)/b17-15-,20-18+,23-22+,26-21+,27-19+,31-24+,32-25+/t33-,34+,35-,36-,38-,39+,42+,43+,44-,45-,46-,47+,48+,49-,50+,51-,52-,53+,56+,57+,59-/m1/s1 [H][C@]1(O[C@H](\C=C\C=C\C=C(/C)C(=O)C2=C(O)C=CN(C)C2=O)[C@H](O)[C@@H]1O)[C@H](C)[C@H](OC)C(\C)=C\C=C\CNC(=O)[C@@H](CC)[C@@]3(O)O[C@@H](\C=C\C=C/C)C(C)(C)[C@@H](O[C@]4([H])O[C@H](C)[C@@H](O[C@]5([H])O[C@@H](C)[C@H](OC)[C@@H](O)[C@H]5OC)[C@@H](OC)[C@H]4O)[C@H]3O 41 ASOJLQIBBYOFDE-SBHXXGSWSA-N 216 C6H9NO2S 159.2 665 -0.32 -1.19 1195-16-0 46.17 0 citiolone " -INDIGO-08151712082D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.1467 3.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1467 2.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8612 1.9393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 1.9393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2352 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9803 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1553 -0.1553 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0997 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8843 0.8843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2822 1.5268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 5 11 1 0 0 0 0 M END " t 0 4 2 0 0 2 1 NA 3 1 InChI=1S/C6H9NO2S/c1-4(8)7-5-2-3-10-6(5)9/h5H,2-3H2,1H3,(H,7,8) CC(=O)NC1CCSC1=O 7 NRFJZTXWLKPZAV-UHFFFAOYSA-N 217 C8H17NO2 159.229 2255 -0.92 -1.15 148553-50-8 63.32 0 pregabalin 296 -gab- " -INDIGO-08151712082D 11 10 0 0 1 0 0 0 0 0999 V2000 1.7605 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 1.4289 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9039 0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 0.1914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0474 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 1 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END " A gamma-aminobutyric acid (GABA) derivative that functions as a CALCIUM CHANNEL BLOCKER and is used as an ANTICONVULSANT as well as an ANTI-ANXIETY AGENT. It is also used as an ANALGESIC in the treatment of NEUROPATHIC PAIN and FIBROMYALGIA. f 0 7 1 0 0 1 5 NA 3 2 InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1 CC(C)C[C@H](CN)CC(O)=O 1 102 AYXYPKUFHZROOJ-ZETCQYMHSA-N OFP 218 C11H13N 159.232 2065 2.4 -3.2 555-57-7 3.24 0 pargyline -giline " -INDIGO-08151712082D 12 12 0 0 0 0 0 0 0 0999 V2000 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 3 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 M END " A monoamine oxidase inhibitor with antihypertensive properties. f 6 3 0 2 0 0 3 NA 1 0 InChI=1S/C11H13N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3 CN(CC#C)CC1=CC=CC=C1 7 DPWPWRLQFGFJFI-UHFFFAOYSA-N OFM 5941 C49H73NO14 900.116 5533 3.61 -5.08 123997-26-2 178.93 3 eprinomectin -ectin " -INDIGO-07272214422D 64 70 0 0 1 0 0 0 0 0999 V2000 1.2841 -0.3589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2531 -1.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9515 -1.6224 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6810 -1.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3794 -1.6763 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1089 -1.2910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1400 -0.4666 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3375 -0.2752 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9933 -1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6693 0.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2371 0.9114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1068 1.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2981 2.5285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4764 2.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2931 3.4071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0014 3.8300 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1611 4.6394 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5400 5.1824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9419 4.9058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5630 4.3629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4033 3.5535 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2993 3.7593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3027 4.5842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1018 3.5679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7700 3.0841 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6316 2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2667 1.7442 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1412 0.7642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6574 0.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9546 -0.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2414 -1.1098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0403 2.0310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1787 2.8443 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5436 3.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3171 3.6576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0907 3.9444 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2291 4.7577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0027 5.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5940 5.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7258 3.4178 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4994 3.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5874 2.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8139 2.3178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6225 3.2870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1835 2.6821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1015 5.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3483 -2.5007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6188 -2.8860 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5877 -3.7104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9204 -2.4468 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1909 -2.8321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4925 -2.3930 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5235 -1.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1749 -1.1295 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1438 -0.3050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8422 0.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9044 -1.5147 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6028 -1.0756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3323 -1.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0307 -1.0218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3634 -2.2853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 -2.3392 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6650 -2.7244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2370 -2.7783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 1 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 6 0 0 0 7 6 1 1 0 0 0 7 8 1 0 0 0 0 8 9 1 1 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 15 1 6 0 0 0 16 17 1 0 0 0 0 17 18 1 6 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 21 20 1 1 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 6 0 0 0 27 26 1 6 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 7 30 1 0 0 0 0 30 31 1 0 0 0 0 27 32 1 0 0 0 0 33 32 1 1 0 0 0 33 34 1 0 0 0 0 25 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 6 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 36 40 1 0 0 0 0 40 41 1 1 0 0 0 40 42 1 0 0 0 0 42 43 2 0 0 0 0 33 43 1 0 0 0 0 21 44 1 0 0 0 0 13 44 1 0 0 0 0 16 44 1 0 0 0 0 44 45 1 1 0 0 0 19 46 1 0 0 0 0 5 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 1 0 0 0 48 50 1 0 0 0 0 3 50 1 0 0 0 0 50 51 1 1 0 0 0 52 51 1 6 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 6 0 0 0 55 56 1 0 0 0 0 54 57 1 0 0 0 0 57 58 1 1 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 59 61 1 0 0 0 0 57 62 1 0 0 0 0 62 63 1 1 0 0 0 62 64 1 0 0 0 0 52 64 1 0 0 0 0 M END " f 0 37 12 0 0 2 8 NA 15 3 InChI=1S/C49H73NO14/c1-25(2)43-28(5)17-18-48(64-43)23-35-20-34(63-48)16-15-27(4)44(26(3)13-12-14-33-24-57-46-42(52)29(6)19-36(47(53)60-35)49(33,46)54)61-40-22-38(56-11)45(31(8)59-40)62-39-21-37(55-10)41(30(7)58-39)50-32(9)51/h12-15,17-19,25-26,28,30-31,34-46,52,54H,16,20-24H2,1-11H3,(H,50,51)/b13-12-,27-15-,33-14-/t26-,28-,30-,31-,34+,35-,36-,37+,38-,39-,40-,41+,42+,43+,44-,45+,46+,48+,49+/m0/s1 CO[C@H]1C[C@H](O[C@H]2[C@@H](C)\C=C/C=C\3/CO[C@@H]4[C@H](O)C(=C[C@@H](C(=O)O[C@H]5C[C@@H](C\C=C/2\C)O[C@@]6(C5)O[C@H](C(C)C)[C@@H](C)C=C6)[C@]34O)C)O[C@@H](C)[C@H]1O[C@H]7C[C@@H](OC)[C@H](NC(=O)C)[C@H](C)O7 53 WPNHOHPRXXCPRA-TVXIRPTOSA-N 219 C10H8O2 160.172 3632 1.88 -2.19 85-90-5 26.3 0 methylchromone " -INDIGO-08151712082D 12 13 0 0 0 0 0 0 0 0999 V2000 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 M END " f 6 1 3 0 0 1 0 NA 2 0 InChI=1S/C10H8O2/c1-7-6-12-9-5-3-2-4-8(9)10(7)11/h2-6H,1H3 CC1=COC2=C(C=CC=C2)C1=O 12 ABJKIHHNDMEBNA-UHFFFAOYSA-N 220 C8H8N4 160.18 1384 1.17 -1.78 86-54-4 63.83 0 hydralazine 142 -dralazine " -INDIGO-08151712082D 12 13 0 0 0 0 0 0 0 0999 V2000 0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 3 12 1 0 0 0 0 7 12 1 0 0 0 0 M END " A direct-acting vasodilator that is used as an antihypertensive agent. f 8 0 0 0 0 0 1 NA 4 2 InChI=1S/C8H8N4/c9-11-8-7-4-2-1-3-6(7)5-10-12-8/h1-5H,9H2,(H,11,12) NNC1=NN=CC2=CC=CC=C12 11 86 RPTUSVTUFVMDQK-UHFFFAOYSA-N OFP 221 C10H12N2 160.22 2695 2.65 -2.07 59-98-3 24.39 0 tolazoline " -INDIGO-08151712082D 12 13 0 0 0 0 0 0 0 0999 V2000 2.0367 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7041 -1.7840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4492 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6242 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3693 -1.7840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 M END " A vasodilator that apparently has direct actions on blood vessels and also increases cardiac output. Tolazoline can interact to some degree with histamine, adrenergic, and cholinergic receptors, but the mechanisms of its therapeutic effects are not clear. It is used in treatment of persistent pulmonary hypertension of the newborn. f 6 3 1 0 0 1 2 NA 2 1 InChI=1S/C10H12N2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5H,6-8H2,(H,11,12) C(C1=NCCN1)C1=CC=CC=C1 11 JIVZKJJQOZQXQB-UHFFFAOYSA-N OFM 222 C8H18NO2 160.236 1726 -3.16 -3.46 55-92-5 26.3 0 methacholine 1 " -INDIGO-08151712082D 11 10 0 0 0 0 0 0 0 0999 V2000 0.0000 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 2.8579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M CHG 1 4 1 M END " A quaternary ammonium parasympathomimetic agent with the muscarinic actions of ACETYLCHOLINE. It is hydrolyzed by ACETYLCHOLINESTERASE at a considerably slower rate than ACETYLCHOLINE and is more resistant to hydrolysis by nonspecific CHOLINESTERASES so that its actions are more prolonged. It is used as a parasympathomimetic bronchoconstrictor agent and as a diagnostic aid for bronchial asthma. (From Martindale, The Extra Pharmacopoeia, 30th ed, p1116) f 0 7 1 0 0 1 4 NA 3 0 InChI=1S/C8H18NO2/c1-7(11-8(2)10)6-9(3,4)5/h7H,6H2,1-5H3/q+1 CC(C[N+](C)(C)C)OC(C)=O 2 1 NZWOPGCLSHLLPA-UHFFFAOYSA-N OFP 223 C8H18NO2 160.236 519 -3.47 -3.57 13254-33-6 26.3 0 carpronium " -INDIGO-08151712082D 11 10 0 0 0 0 0 0 0 0999 V2000 -1.3184 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3184 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 M CHG 1 8 1 M END " f 0 7 1 0 0 1 5 NA 3 0 InChI=1S/C8H18NO2/c1-9(2,3)7-5-6-8(10)11-4/h5-7H2,1-4H3/q+1 COC(=O)CCC[N+](C)(C)C 2 XQSLKIBWQSTAGK-UHFFFAOYSA-N 225 C6H8ClNS 161.65 602 1.98 -2.38 533-45-9 12.89 0 clomethiazole " -INDIGO-08151712082D 9 9 0 0 0 0 0 0 0 0999 V2000 0.5678 1.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2352 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0198 0.8843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6329 0.3323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4175 0.5872 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9803 -0.1553 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1553 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0997 0.6294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 2 9 1 0 0 0 0 M END " A sedative and anticonvulsant often used in the treatment of alcohol withdrawal. Chlormethiazole has also been proposed as a neuroprotective agent. The mechanism of its therapeutic activity is not entirely clear, but it does potentiate GAMMA-AMINOBUTYRIC ACID receptors response and it may also affect glycine receptors. f 3 3 0 0 1 0 2 NA 1 0 InChI=1S/C6H8ClNS/c1-5-6(2-3-7)9-4-8-5/h4H,2-3H2,1H3 CC1=C(CCCl)SC=N1 5 PCLITLDOTJTVDJ-UHFFFAOYSA-N 226 C6H10O5 162.141 1670 -0.95 0.23 503-49-1 94.83 0 meglutol " -INDIGO-08151712082D 11 10 0 0 0 0 0 0 0 0999 V2000 0.1105 1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 3.5724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 2.8579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END " An antilipemic agent which lowers cholesterol, triglycerides, serum beta-lipoproteins and phospholipids. It acts by interfering with the enzymatic steps involved in the conversion of acetate to hydroxymethylglutaryl coenzyme A as well as inhibiting the activity of HYDROXYMETHYLGLUTARYL COA REDUCTASES which is the rate limiting enzyme in the biosynthesis of cholesterol. f 0 4 2 0 0 2 4 NA 5 3 InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10) CC(O)(CC(O)=O)CC(O)=O 2 NPOAOTPXWNWTSH-UHFFFAOYSA-N 227 C8H6N2O2 162.148 3745 0.91 -1.17 1008-65-7 59.15 0 fenadiazole " -INDIGO-08151712082D 12 13 0 0 0 0 0 0 0 0999 V2000 1.3222 0.7634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 2.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4186 -0.5465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1637 -1.3312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3387 -1.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0837 -0.5465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 M END " f 8 0 0 0 0 0 1 NA 4 1 InChI=1S/C8H6N2O2/c11-7-4-2-1-3-6(7)8-10-9-5-12-8/h1-5,11H OC1=CC=CC=C1C1=NN=CO1 11 OINXXHYENYVYPB-UHFFFAOYSA-N 228 C9H10N2O 162.192 175 0.92 -2.31 2207-50-3 47.61 0 aminorex -orex " -INDIGO-08151712082D 12 13 0 0 0 0 0 0 0 0999 V2000 2.4048 -2.1865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6903 -2.5990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6041 -3.4195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7971 -3.5910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3846 -2.8765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9367 -2.2635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4359 -2.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9208 -3.4577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7413 -3.3715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0768 -2.6178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5919 -1.9504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7714 -2.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 M END " An amphetamine-like anorectic agent. It may cause pulmonary hypertension. t 6 2 1 0 0 1 1 NA 3 1 InChI=1S/C9H10N2O/c10-9-11-6-8(12-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,10,11) NC1=NCC(O1)C1=CC=CC=C1 11 SYAKTDIEAPMBAL-UHFFFAOYSA-N 229 C7H15NO3 161.201 513 -7.73 -1.6 541-15-1 60.36 0 levocarnitine 14 " -INDIGO-08151712082D 11 10 0 0 0 0 0 0 0 0999 V2000 0.4125 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 2.8579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 1.4289 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 1 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M CHG 2 2 1 10 -1 M END " A constituent of STRIATED MUSCLE and LIVER. It is an amino acid derivative and an essential cofactor for fatty acid metabolism. f 0 6 1 0 0 1 4 NA 4 1 InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1 C[N+](C)(C)C[C@H](O)CC([O-])=O 1 13 PHIQHXFUZVPYII-ZCFIWIBFSA-N OFP 231 C10H14N2 162.236 1920 0.88 -0.24 54-11-5 16.13 0 nicotine 595 " -INDIGO-08151712082D 12 13 0 0 1 0 0 0 0 0999 V2000 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -1.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -2.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -2.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -1.7224 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7376 -1.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3507 -2.0195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1353 -1.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3068 -0.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6937 -0.4056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9091 -0.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 1 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 M END " Devices or delivery systems used to aid in ending a TOBACCO habit. f 5 5 0 0 0 0 1 NA 2 0 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1 CN1CCC[C@H]1C1=CC=CN=C1 10 480 SNICXCGAKADSCV-JTQLQIEISA-N OFP 233 C8H5NO3 163.132 3705 -0.3 -1.55 2037-95-8 55.4 0 carsalam -sal- " -INDIGO-08151712092D 12 13 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 M END " f 6 0 2 0 0 2 0 NA 4 1 InChI=1S/C8H5NO3/c10-7-5-3-1-2-4-6(5)12-8(11)9-7/h1-4H,(H,9,10,11) O=C1NC(=O)C2=CC=CC=C2O1 13 OAYRYNVEFFWSHK-UHFFFAOYSA-N 234 C5H9NO3S 163.19 2676 -0.24 -1.6 1953-02-2 66.4 0 tiopronin 3 " -INDIGO-08151712092D 10 9 0 0 0 0 0 0 0 0999 V2000 1.7605 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 0.6039 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 2.6664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 1.4289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0474 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END " Sulfhydryl acylated derivative of GLYCINE. t 0 3 2 0 0 2 3 NA 4 2 InChI=1S/C5H9NO3S/c1-3(10)5(9)6-2-4(7)8/h3,10H,2H2,1H3,(H,6,9)(H,7,8) CC(S)C(=O)NCC(O)=O 3 2 YTGJWQPHMWSCST-UHFFFAOYSA-N OFP 235 C5H9NO3S 163.19 66 -0.62 -1.51 616-91-1 66.4 0 acetylcysteine 25 -steine " -INDIGO-08151712092D 10 9 0 0 1 0 0 0 0 0999 V2000 0.5230 0.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 0.5230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 -1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9520 -1.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 -2.3645 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 0.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3809 -1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 5 4 1 6 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END " The N-acetyl derivative of CYSTEINE. It is used as a mucolytic agent to reduce the viscosity of mucous secretions. It has also been shown to have antiviral effects in patients with HIV due to inhibition of viral stimulation by reactive oxygen intermediates. N-Acetylcystene (NAC) as a precursor to the antioxidant glutathione modulates glutamatergic, neurotrophic, and inflammatory pathways. The potential applications of NAC to facilitate recovery after traumatic brain injury, cerebral ischemia, and in treatment of cerebrovascular vasospasm after subarachnoid hemorrhage. f 0 3 2 0 0 2 3 NA 4 2 InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1 CC(=O)N[C@@H](CS)C(O)=O 3 14 PWKSKIMOESPYIA-BYPYZUCNSA-N OFP 236 C11H17N 163.264 3426 2.54 -2.81 434-43-5 26.02 0 pentorex -orex " -INDIGO-08151712092D 12 12 0 0 0 0 0 0 0 0999 V2000 1.5076 2.3964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0951 1.6819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2701 1.6819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1424 2.3964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9674 2.3964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3799 1.6819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9674 0.9674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1424 0.9674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5076 0.9674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9201 0.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2220 1.3799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7931 0.5549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 M END " t 6 5 0 0 0 0 2 NA 1 1 InChI=1S/C11H17N/c1-9(11(2,3)12)10-7-5-4-6-8-10/h4-9H,12H2,1-3H3 CC(C1=CC=CC=C1)C(C)(C)N 6 UMWAUEZOGHNSCH-UHFFFAOYSA-N 237 C11H17N 163.264 1694 2.29 -2.55 100-92-5 12.03 0 mephentermine -orex " -INDIGO-08151712092D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 1.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 3.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 M END " A sympathomimetic agent with specificity for alpha-1 adrenergic receptors. It is used to maintain BLOOD PRESSURE in hypotensive states such as following SPINAL ANESTHESIA. f 6 5 0 0 0 0 3 NA 1 1 InChI=1S/C11H17N/c1-11(2,12-3)9-10-7-5-4-6-8-10/h4-8,12H,9H2,1-3H3 CNC(C)(C)CC1=CC=CC=C1 6 RXQCGGRTAILOIN-UHFFFAOYSA-N OFM 238 C11H17N 163.264 1100 2.42 -2.77 457-87-4 12.03 0 etilamfetamine -orex " -INDIGO-08151712092D 12 12 0 0 0 0 0 0 0 0999 V2000 5.8348 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1204 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4059 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6914 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6914 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9770 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2625 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5480 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8335 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8335 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5480 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2625 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 M END " t 6 5 0 0 0 0 4 NA 1 1 InChI=1S/C11H17N/c1-3-12-10(2)9-11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3 CCNC(C)CC1=CC=CC=C1 6 YAGBSNMZQKEFCO-UHFFFAOYSA-N 240 C10H12O2 164.204 24 2.28 -2.51 1821-12-1 37.3 0 phenylbutanoic acid 5 " -INDIGO-08151712092D 12 12 0 0 0 0 0 0 0 0999 V2000 0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 M END " f 6 3 1 0 0 1 4 NA 2 1 InChI=1S/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12) OC(=O)CCCC1=CC=CC=C1 7 4 OBKXEAXTFZPCHS-UHFFFAOYSA-N OFP 241 C11H16O 164.248 1151 3 -2.44 583-03-9 20.23 0 fenipentol " -INDIGO-08151712092D 12 12 0 0 0 0 0 0 0 0999 V2000 5.9539 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2395 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5250 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8105 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0960 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0960 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3816 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6671 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6671 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3816 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 M END " stimulates plasma secretion & exocrine pancreatic secretion t 6 5 0 0 0 0 4 NA 1 1 InChI=1S/C11H16O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h4-8,11-12H,2-3,9H2,1H3 CCCCC(O)C1=CC=CC=C1 6 OVGORFFCBUIFIA-UHFFFAOYSA-N 242 C6H14NO2S 164.24 3354 -1.71 -1.39 1115-84-0 63.32 0 methiosulfonium chloride " -INDIGO-08151712092D 10 9 0 0 1 0 0 0 0 0999 V2000 1.7605 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 1.4289 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 1.8414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6184 2.6664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0474 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 6 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M CHG 1 2 1 M END " f 0 5 1 0 0 1 4 NA 3 2 InChI=1S/C6H13NO2S/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3/p+1/t5-/m0/s1 C[S+](C)CC[C@H](N)C(O)=O 1 YDBYJHTYSHBBAU-YFKPBYRVSA-O 243 C3H4Cl2F2O 164.96 1754 2.49 -1.41 76-38-0 9.23 0 methoxyflurane -flurane " -INDIGO-08151712092D 8 7 0 0 0 0 0 0 0 0999 V2000 1.2375 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 1.1270 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 0.3020 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.7145 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 M END " An inhalation anesthetic. Currently, methoxyflurane is rarely used for surgical, obstetric, or dental anesthesia. If so employed, it should be administered with NITROUS OXIDE to achieve a relatively light level of anesthesia, and a neuromuscular blocking agent given concurrently to obtain the desired degree of muscular relaxation. (From AMA Drug Evaluations Annual, 1994, p180) f 0 3 0 0 4 0 2 NA 1 0 InChI=1S/C3H4Cl2F2O/c1-8-3(6,7)2(4)5/h2H,1H3 COC(F)(F)C(Cl)Cl 0 RFKMCNOHBTXSMU-UHFFFAOYSA-N 244 C9H11NO2 165.192 3679 0.26 -1 2019-68-3 63.32 0 atrolactamide " -INDIGO-08151712092D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.1105 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 M END " f 6 2 1 0 0 1 2 NA 3 2 InChI=1S/C9H11NO2/c1-9(12,8(10)11)7-5-3-2-4-6-7/h2-6,12H,1H3,(H2,10,11) CC(O)(C(N)=O)C1=CC=CC=C1 7 FWTXWYXPXGKVJG-UHFFFAOYSA-N 246 C9H11NO2 165.192 2144 -1.56 -1.6 63-91-2 63.32 0 phenylalanine 60 " -INDIGO-08151712092D 12 12 0 0 1 0 0 0 0 0999 V2000 -0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END " An essential aromatic amino acid that is a precursor of MELANIN; DOPAMINE; noradrenalin (NOREPINEPHRINE), and THYROXINE. f 6 2 1 0 0 1 3 NA 3 2 InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 N[C@@H](CC1=CC=CC=C1)C(O)=O 7 25 COLNVLDHVKWLRT-QMMMGPOBSA-N 247 C9H11NO2 165.192 1080 1.29 -1.83 938-73-8 52.32 0 ethenzamide 1 -sal- " -INDIGO-08151712092D 12 12 0 0 0 0 0 0 0 0999 V2000 0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END " f 6 2 1 0 0 1 3 NA 3 1 InChI=1S/C9H11NO2/c1-2-12-8-6-4-3-5-7(8)9(10)11/h3-6H,2H2,1H3,(H2,10,11) CCOC1=CC=CC=C1C(N)=O 7 1 SBNKFTQSBPKMBZ-UHFFFAOYSA-N 248 C9H11NO2 165.192 323 1.92 -1.76 94-09-7 52.32 0 benzocaine 882 -caine " -INDIGO-08151712092D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 M END " A surface anesthetic that acts by preventing transmission of impulses along NERVE FIBERS and at NERVE ENDINGS. f 6 2 1 0 0 1 3 NA 3 1 InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3 CCOC(=O)C1=CC=C(N)C=C1 8 824 BLFLLBZGZJTVJG-UHFFFAOYSA-N 249 C10H15NO 165.236 3463 1.22 -2.06 370-14-9 32.26 0 pholedrine -drine " -INDIGO-08151712092D 12 12 0 0 0 0 0 0 0 0999 V2000 0.7124 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 M END " t 6 4 0 0 0 0 3 NA 2 2 InChI=1S/C10H15NO/c1-8(11-2)7-9-3-5-10(12)6-4-9/h3-6,8,11-12H,7H2,1-2H3 CNC(C)CC1=CC=C(O)C=C1 6 SBUQZKJEOOQSBV-UHFFFAOYSA-N 250 C10H15NO 165.236 2326 0.89 -1.3 90-82-4 32.26 0 pseudoephedrine 489 -drine " -INDIGO-08151712092D 12 12 0 0 0 0 0 0 0 0999 V2000 0.3564 -1.5630 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0713 -1.9747 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3564 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -2.8002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 6 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 M END " A phenethylamine that is an isomer of EPHEDRINE which has less central nervous system effects and usage is mainly for respiratory tract decongestion. f 6 4 0 0 0 0 3 NA 2 2 InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10+/m0/s1 CN[C@@H](C)[C@@H](O)C1=CC=CC=C1 6 487 KWGRBVOPPLSCSI-WCBMZHEXSA-N OFP 251 C10H15NO 165.236 1024 0.89 -1.3 299-42-3 32.26 0 ephedrine 27 -drine " -INDIGO-08151712092D 12 12 0 0 0 0 0 0 0 0999 V2000 0.3564 -1.5630 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0713 -1.9747 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3564 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -2.8002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 1 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 M END " A phenethylamine found in EPHEDRA SINICA. PSEUDOEPHEDRINE is an isomer. It is an alpha- and beta-adrenergic agonist that may also enhance release of norepinephrine. It has been used for asthma, heart failure, rhinitis, and urinary incontinence, and for its central nervous system stimulatory effects in the treatment of narcolepsy and depression. It has become less extensively used with the advent of more selective agonists. f 6 4 0 0 0 0 3 NA 2 2 InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1 CN[C@@H](C)[C@H](O)C1=CC=CC=C1 6 26 KWGRBVOPPLSCSI-WPRPVWTQSA-N OFP 252 C2H3Cl3O2 165.39 586 0.72 -0.58 302-17-0 40.46 0 chloral hydrate " -INDIGO-08151712092D 7 6 0 0 0 0 0 0 0 0999 V2000 0.1105 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.8250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 M END " A hypnotic and sedative used in the treatment of INSOMNIA. f 0 2 0 0 3 0 1 NA 2 2 InChI=1S/C2H3Cl3O2/c3-2(4,5)1(6)7/h1,6-7H OC(O)C(Cl)(Cl)Cl 0 RNFNDJAIBTYOQL-UHFFFAOYSA-N 6167 C28H32FNO6 497.563 5675 2.62 -4.29 2265-64-7 113.79 0 dexamethasone isonicotinate -methasone " -INDIGO-07272214432D 36 40 0 0 1 0 0 0 0 0999 V2000 2.0630 -1.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8390 -1.6970 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5218 -1.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1731 -1.7404 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9853 -1.5952 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2655 -0.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0777 -0.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6095 -1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4216 -1.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9534 -1.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7655 -1.6450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6731 -2.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8610 -2.7114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3292 -2.0807 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0489 -2.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5171 -2.2259 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5766 -3.0487 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2368 -3.0018 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7686 -3.6325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4247 -3.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8928 -2.5163 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5330 -3.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0683 -2.4895 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9469 -3.3055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3074 -2.8084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6508 -2.3089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2031 -3.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4422 -3.9456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3379 -4.7640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9945 -5.2635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5770 -5.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4728 -5.9013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2881 -6.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9447 -5.7206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8404 -4.9023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0796 -4.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 4 3 1 1 0 0 0 4 5 1 0 0 0 0 5 6 1 6 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 8 14 1 0 0 0 0 14 15 1 1 0 0 0 14 16 1 0 0 0 0 5 16 1 0 0 0 0 16 17 1 6 0 0 0 16 18 1 0 0 0 0 18 19 1 1 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 4 21 1 0 0 0 0 21 22 1 1 0 0 0 21 23 1 0 0 0 0 2 23 1 0 0 0 0 23 24 1 6 0 0 0 23 25 1 1 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 31 36 4 0 0 0 0 M END " An anti-inflammatory f 5 16 7 0 1 3 5 NA 7 2 InChI=1S/C28H32FNO6/c1-16-12-21-20-5-4-18-13-19(31)6-9-25(18,2)27(20,29)22(32)14-26(21,3)28(16,35)23(33)15-36-24(34)17-7-10-30-11-8-17/h6-11,13,16,20-22,32,35H,4-5,12,14-15H2,1-3H3/t16-,20+,21+,22+,25+,26+,27+,28+/m1/s1 C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)c5ccncc5 31 BQTXJHAJMDGOFI-NJLPOHDGSA-N 256 C9H14N2O 166.224 3814 1.27 -1.44 3818-37-9 47.28 0 fenoxypropazine " -INDIGO-08151712092D 12 12 0 0 0 0 0 0 0 0999 V2000 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 M END " t 6 3 0 0 0 0 4 NA 3 2 InChI=1S/C9H14N2O/c1-8(11-10)7-12-9-5-3-2-4-6-9/h2-6,8,11H,7,10H2,1H3 CC(COC1=CC=CC=C1)NN 6 QNEXFJFTGQBXBJ-UHFFFAOYSA-N 257 C10H16NO 166.243 988 -2.44 -3.62 312-48-1 20.23 0 edrophonium " -INDIGO-08151712092D 12 12 0 0 0 0 0 0 0 0999 V2000 0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 6 12 1 0 0 0 0 M CHG 1 3 1 M END " A rapid-onset, short-acting cholinesterase inhibitor used in cardiac arrhythmias and in the diagnosis of myasthenia gravis. It has also been used as an antidote to curare principles. f 6 4 0 0 0 0 2 NA 2 1 InChI=1S/C10H15NO/c1-4-11(2,3)9-6-5-7-10(12)8-9/h5-8H,4H2,1-3H3/p+1 CC[N+](C)(C)C1=CC=CC(O)=C1 6 VWLHWLSRQJQWRG-UHFFFAOYSA-O OFM 258 C8H10N2S 166.24 1083 1.73 -2.3 536-33-4 38.91 0 ethionamide 1 " -INDIGO-08151712092D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.4281 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4281 -3.2101 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -1.1478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 M END " A second-line antitubercular agent that inhibits mycolic acid synthesis. f 5 2 1 0 0 1 2 NA 2 1 InChI=1S/C8H10N2S/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11) CCC1=CC(=CC=N1)C(N)=S 7 1 AEOCXXJPGCBFJA-UHFFFAOYSA-N OFP 259 C8H9NO3 167.164 3403 1.28 -1.66 536-25-4 72.55 0 orthocaine -caine " -INDIGO-08151712092D 12 12 0 0 0 0 0 0 0 0999 V2000 0.7145 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 M END " f 6 1 1 0 0 1 2 NA 4 2 InChI=1S/C8H9NO3/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4,10H,9H2,1H3 COC(=O)C1=CC(N)=C(O)C=C1 8 VNQABZCSYCTZMS-UHFFFAOYSA-N 260 C7H9N3O2 167.168 2051 -0.24 -1.38 6946-29-8 101.37 0 aminosalicylic acid hydrazide " -INDIGO-08151712092D 12 12 0 0 0 0 0 0 0 0999 V2000 0.7145 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 M END " f 6 0 1 0 0 1 1 NA 5 4 InChI=1S/C7H9N3O2/c8-4-1-2-5(6(11)3-4)7(12)10-9/h1-3,11H,8-9H2,(H,10,12) NNC(=O)C1=C(O)C=C(N)C=C1 8 FYZGXAKJVDHGDR-UHFFFAOYSA-N 261 C5H5N5S 167.19 2632 -1.7 -2.31 154-42-7 79.09 0 thioguanine 1 " -INDIGO-08151712092D 11 12 0 0 0 0 0 0 0 0999 V2000 2.7845 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 3.1729 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.9354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 2 11 1 0 0 0 0 M END " An antineoplastic compound which also has antimetabolite action. The drug is used in the therapy of acute leukemia. f 3 0 2 0 0 2 0 NA 5 3 InChI=1S/C5H5N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11) NC1=NC2=C(NC=N2)C(=S)N1 11 1 WYWHKKSPHMUBEB-UHFFFAOYSA-N OFP 264 C9H13NO2 167.208 2146 -0.09 -0.88 59-42-7 52.49 0 phenylephrine 2812 -frine " -INDIGO-08151712092D 12 12 0 0 0 0 0 0 0 0999 V2000 0.3564 -1.5629 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0713 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.5629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5011 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -1.5629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 1 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 M END " An alpha-1 adrenergic agonist used as a mydriatic, nasal decongestant, and cardiotonic agent. f 6 3 0 0 0 0 3 NA 3 3 InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1 CNC[C@H](O)C1=CC(O)=CC=C1 6 2766 SONNWYBIRXJNDC-VIFPVBQESA-N OFP 262 C9H13NO2 167.208 3577 -0.09 -0.95 94-07-5 52.49 0 oxedrine -drine " -INDIGO-08151712092D 12 12 0 0 0 0 0 0 0 0999 V2000 0.3563 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0710 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7857 -1.5625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0731 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5004 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0731 -3.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5024 -3.2130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 M END " Sympathetic alpha-adrenergic agonist with actions like PHENYLEPHRINE. It is used as a vasoconstrictor in circulatory failure, asthma, nasal congestion, and glaucoma. t 6 3 0 0 0 0 3 NA 3 3 InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3 CNCC(O)C1=CC=C(O)C=C1 6 YRCWQPVGYLYSOX-UHFFFAOYSA-N 5942 C20H26N2O2 326.44 5534 3.77 -3.18 98123-83-2 40.62 0 epsiprantel -antel " -INDIGO-07272214422D 24 27 0 0 0 0 0 0 0 0999 V2000 4.8170 1.9118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3314 1.2668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1472 1.3898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4486 2.1577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2644 2.2807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7788 1.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4774 0.8677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6616 0.7447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0300 0.4988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2142 0.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9128 -0.3921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 -1.0371 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2436 -1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5003 -2.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7570 -1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5734 -1.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -0.3921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7864 0.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9706 0.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4562 -0.1462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7576 -0.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2430 -0.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7573 -1.5592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5444 -0.1462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 4 0 0 0 0 11 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 16 21 4 0 0 0 0 12 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 9 24 1 0 0 0 0 M END " f 6 12 2 0 0 2 1 NA 4 0 InChI=1S/C20H26N2O2/c23-19-14-21(20(24)16-8-2-1-3-9-16)13-18-17-11-5-4-7-15(17)10-6-12-22(18)19/h4-5,7,11,16,18H,1-3,6,8-10,12-14H2 O=C(C1CCCCC1)N2CC3N(CCCC4=C3C=CC=C4)C(=O)C2 25 LGUDKOQUWIHXOV-UHFFFAOYSA-N 5943 C19H23N3 293.414 5535 5.5 -5.66 33089-61-1 27.96 1 amitraz " -INDIGO-07272214422D 22 23 0 0 0 0 0 0 0 0999 V2000 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 8 10 4 0 0 0 0 10 11 4 0 0 0 0 5 11 4 0 0 0 0 11 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 16 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 1 0 0 0 0 19 21 4 0 0 0 0 21 22 4 0 0 0 0 15 22 4 0 0 0 0 M END " Ixodicide (tick control) f 12 5 2 0 0 2 2 NA 3 0 InChI=1S/C19H23N3/c1-14-6-8-18(16(3)10-14)20-12-22(5)13-21-19-9-7-15(2)11-17(19)4/h6-13H,1-5H3/b20-12+,21-13+ CN(\C=N\C1=CC=C(C)C=C1C)\C=N\C2=C(C)C=C(C)C=C2 14 QXAITBQSYVNQDR-ZIOPAAQOSA-N 5944 C12H15NO4 237.255 5536 1.94 -2.7 59-06-3 64.63 0 ethopabate " -INDIGO-07272214422D 17 17 0 0 0 0 0 0 0 0999 V2000 0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 8 13 4 0 0 0 0 4 13 4 0 0 0 0 5 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 M END " An inhibitor of folate metabolism. It is used as coccidiostat in poultry f 6 4 2 0 0 2 5 NA 5 1 InChI=1S/C12H15NO4/c1-4-17-11-7-9(13-8(2)14)5-6-10(11)12(15)16-3/h5-7H,4H2,1-3H3,(H,13,14) CCOC1=C(C=CC(NC(C)=O)=C1)C(=O)OC 8 GOVWOKSKFSBNGD-UHFFFAOYSA-N 5906 5498 1639324-58-5 inclisiran -siran " Mrv2114 03082213300D 0 0 0 0 0 999 V3000 M V30 BEGIN CTAB M V30 COUNTS 0 0 0 0 0 M V30 BEGIN ATOM M V30 END ATOM M V30 END CTAB M END " Inclisiran is a double-stranded small interfering ribonucleic acid (siRNA), conjugated on the sense strand with triantennary N-Acetylgalactosamine (GalNAc) to facilitate uptake by hepatocytes. In hepatocytes, inclisiran utilizes the RNA interference mechanism and directs catalytic breakdown of mRNA for PCSK9. This increases LDL-C receptor recycling and expression on the hepatocyte cell surface, which increases LDL-C uptake and lowers LDL-C levels in the circulation. f NA 263 C9H13NO2 167.208 3509 1.3 -1.49 77-04-3 46.17 0 pyrithyldione " -INDIGO-08151712092D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.7145 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 9 12 2 0 0 0 0 11 12 1 0 0 0 0 M END " f 0 5 4 0 0 2 2 NA 3 1 InChI=1S/C9H13NO2/c1-3-9(4-2)7(11)5-6-10-8(9)12/h5-6H,3-4H2,1-2H3,(H,10,12) CCC1(CC)C(=O)NC=CC1=O 8 NZASCBIBXNPDMH-UHFFFAOYSA-N 265 C9H13NO2 167.208 1721 -0.08 -1.12 54-49-9 66.48 0 metaraminol " -INDIGO-08151712092D 12 12 0 0 0 0 0 0 0 0999 V2000 0.7124 -1.5620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4289 -1.9735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7124 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 1 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 M END " A sympathomimetic agent that acts predominantly at alpha-1 adrenergic receptors. It has been used primarily as a vasoconstrictor in the treatment of HYPOTENSION. f 6 3 0 0 0 0 2 NA 3 3 InChI=1S/C9H13NO2/c1-6(10)9(12)7-3-2-4-8(11)5-7/h2-6,9,11-12H,10H2,1H3/t6-,9-/m0/s1 C[C@H](N)[C@H](O)C1=CC(O)=CC=C1 6 WXFIGDLSSYIKKV-RCOVLWMOSA-N OFP 266 C9H13NO2 167.208 1081 1.74 -3.2 126-52-3 52.32 0 ethinamate -bamate " -INDIGO-08151712092D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.3536 -2.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -3.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -4.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3536 -4.6259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3609 -4.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3609 -3.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3609 -2.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -2.5634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0754 -2.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -2.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4970 -2.5634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -3.8009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 7 9 3 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END " short duration hypnotic with fast onset & relatively low toxicity; may cause dependence; minor descriptor (76-85); on-line & Index Medicus search CARBAMATES (76-85) f 0 6 1 2 0 1 2 NA 3 1 InChI=1S/C9H13NO2/c1-2-9(12-8(10)11)6-4-3-5-7-9/h1H,3-7H2,(H2,10,11) NC(=O)OC1(CCCCC1)C#C 7 GXRZIMHKGDIBEW-UHFFFAOYSA-N OFM 267 C11H21N 167.296 1646 2.83 -3.13 60-40-2 12.03 0 mecamylamine 3 " -INDIGO-08151712092D 14 15 0 0 0 0 0 0 0 0999 V2000 0.3562 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0676 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -0.7359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -0.7370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -4.0370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1812 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1812 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 8 4 1 0 0 0 0 8 5 1 0 0 0 0 6 9 1 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 3 11 1 0 0 0 0 8 12 1 0 0 0 0 2 13 1 0 0 0 0 4 14 1 0 0 0 0 M END " A nicotinic antagonist that is well absorbed from the gastrointestinal tract and crosses the blood-brain barrier. Mecamylamine has been used as a ganglionic blocker in treating hypertension, but, like most ganglionic blockers, is more often used now as a research tool. t 0 11 0 0 0 0 1 NA 1 1 InChI=1S/C11H21N/c1-10(2)8-5-6-9(7-8)11(10,3)12-4/h8-9,12H,5-7H2,1-4H3 CNC1(C)C2CCC(C2)C1(C)C 8 3 IMYZQPCYWPFTAG-UHFFFAOYSA-N OFP 268 C3H2F6O 168.038 811 1.51 -1.68 57041-67-5 9.23 0 desflurane 5 -flurane " -INDIGO-08151712092D 10 9 0 0 0 0 0 0 0 0999 V2000 0.3585 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.7374 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7883 -1.5630 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4851 -2.6896 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6596 -2.6896 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -1.9747 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -0.7374 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 M END " A fluorinated ether that is used as a volatile anesthetic for maintenance of general anesthesia. t 0 3 0 0 6 0 3 NA 1 0 InChI=1S/C3H2F6O/c4-1(3(7,8)9)10-2(5)6/h1-2H FC(F)OC(F)C(F)(F)F 0 5 DPYMFVXJLLWWEU-UHFFFAOYSA-N OFP 309 C10H13N3 175.235 788 0.74 -2.32 1131-64-2 53.11 0 debrisoquine -quine " -INDIGO-08151712092D 13 14 0 0 0 0 0 0 0 0999 V2000 0.0000 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 4 13 1 0 0 0 0 M END " An adrenergic neuron-blocking drug similar in effects to GUANETHIDINE. It is also noteworthy in being a substrate for a polymorphic cytochrome P-450 enzyme. Persons with certain isoforms of this enzyme are unable to properly metabolize this and many other clinically important drugs. They are commonly referred to as having a debrisoquin 4-hydroxylase polymorphism. f 6 3 1 0 0 1 0 NA 3 2 InChI=1S/C10H13N3/c11-10(12)13-6-5-8-3-1-2-4-9(8)7-13/h1-4H,5-7H2,(H3,11,12) NC(=N)N1CCC2=CC=CC=C2C1 12 JWPGJSVJDAJRLW-UHFFFAOYSA-N 269 C7H4O3S 168.17 3607 1.26 -1.66 4991-65-5 46.53 0 tioxolone " -INDIGO-08151712092D 11 12 0 0 0 0 0 0 0 0999 V2000 2.1434 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9735 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 M END " antiseborrheic agent f 6 0 1 0 0 1 0 NA 3 1 InChI=1S/C7H4O3S/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3,8H OC1=CC2=C(SC(=O)O2)C=C1 11 SLYPOVJCSQHITR-UHFFFAOYSA-N 271 C10H16O2 168.236 3710 3.4 -2.43 25229-42-9 37.3 0 cicrotoic acid " -INDIGO-08151712092D 12 12 0 0 0 0 0 0 0 0999 V2000 -2.1214 3.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8359 2.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8359 2.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1214 1.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4070 2.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4070 2.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6925 1.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0220 2.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6925 0.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7365 2.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7365 3.2411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4509 2.0036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 M END " f 0 7 3 0 0 1 2 NA 2 1 InChI=1S/C10H16O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h7,9H,2-6H2,1H3,(H,11,12) CC(=CC(O)=O)C1CCCCC1 6 WVRIPRILKKOIQL-UHFFFAOYSA-N 273 C7H5ClN2O 168.58 2876 1.89 -1.72 61-80-3 52.05 0 zoxazolamine " -INDIGO-08151712092D 11 12 0 0 0 0 0 0 0 0999 V2000 2.1433 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -2.3870 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 M END " A uricosuric and muscle relaxant. Zoxazolamine acts centrally as a muscle relaxant, but the mechanism of its action is not understood. f 7 0 0 0 1 0 0 NA 3 1 InChI=1S/C7H5ClN2O/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3H,(H2,9,10) NC1=NC2=C(O1)C=CC(Cl)=C2 10 YGCODSQDUUUKIV-UHFFFAOYSA-N 277 C7H4ClNO2 169.56 626 1.87 -1.76 95-25-0 38.33 0 chlorzoxazone 34 " -INDIGO-08151712092D 11 12 0 0 0 0 0 0 0 0999 V2000 2.1434 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -0.7370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 M END " A centrally acting central muscle relaxant with sedative properties. It is claimed to inhibit muscle spasm by exerting an effect primarily at the level of the spinal cord and subcortical areas of the brain. (From Martindale, The Extra Pharmacopoea, 30th ed, p1202) f 6 0 1 0 1 1 0 NA 3 1 InChI=1S/C7H4ClNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10) ClC1=CC2=C(OC(=O)N2)C=C1 11 29 TZFWDZFKRBELIQ-UHFFFAOYSA-N OFP 274 C8H11NO3 169.18 2836 -0.34 -1.02 65-23-6 73.58 0 pyridoxine 199 " -INDIGO-08151712092D 12 12 0 0 0 0 0 0 0 0999 V2000 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 2 12 1 0 0 0 0 M END " The 4-methanol form of VITAMIN B 6 which is converted to PYRIDOXAL PHOSPHATE which is a coenzyme for synthesis of amino acids, neurotransmitters (serotonin, norepinephrine), sphingolipids, aminolevulinic acid. Although pyridoxine and Vitamin B 6 are still frequently used as synonyms, especially by medical researchers, this practice is erroneous and sometimes misleading (EE Snell; Ann NY Acad Sci, vol 585 pg 1, 1990). f 5 3 0 0 0 0 2 NA 4 3 InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 CC1=C(O)C(CO)=C(CO)C=N1 6 192 LXNHXLLTXMVWPM-UHFFFAOYSA-N OFP 280 C10H18O2 170.252 2454 0.74 -0.82 498-71-5 40.46 0 sobrerol " -INDIGO-08151712092D 12 12 0 0 0 0 0 0 0 0999 V2000 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 0 0 0 0 7 6 1 0 0 0 0 7 2 1 0 0 0 0 7 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 M END " t 0 8 2 0 0 0 1 NA 2 2 InChI=1S/C10H18O2/c1-7-4-5-8(6-9(7)11)10(2,3)12/h4,8-9,11-12H,5-6H2,1-3H3 CC1=CCC(CC1O)C(C)(C)O 5 OMDMTHRBGUBUCO-UHFFFAOYSA-N 275 C8H11NO3 169.18 1960 -0.99 -1.13 51-41-2 86.71 0 norepinephrine 13 -frine " -INDIGO-08151712092D 12 12 0 0 0 0 0 0 0 0999 V2000 0.7124 -1.5620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 1 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 M END " Precursor of epinephrine that is secreted by the ADRENAL MEDULLA and is a widespread central and autonomic neurotransmitter. Norepinephrine is the principal transmitter of most postganglionic sympathetic fibers, and of the diffuse projection system in the brain that arises from the LOCUS CERULEUS. It is also found in plants and is used pharmacologically as a sympathomimetic. f 6 2 0 0 0 0 2 NA 4 4 InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1 NC[C@H](O)C1=CC(O)=C(O)C=C1 6 13 SFLSHLFXELFNJZ-QMMMGPOBSA-N OFP 276 C9H15NO2 169.224 2189 1.26 -0.77 77-03-2 46.17 0 piperidione " -INDIGO-08151712092D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.7145 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 11 12 1 0 0 0 0 M END " f 0 7 2 0 0 2 2 NA 3 1 InChI=1S/C9H15NO2/c1-3-9(4-2)7(11)5-6-10-8(9)12/h3-6H2,1-2H3,(H,10,12) CCC1(CC)C(=O)CCNC1=O 7 RGEVWUKXWFOAID-UHFFFAOYSA-N 278 C8H14N2O2 170.212 1563 -0.34 0.24 102767-28-2 63.4 0 levetiracetam 321 -racetam " -INDIGO-08151712092D 12 12 0 0 1 0 0 0 0 0999 V2000 -0.1467 3.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1467 2.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 1.9393 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5678 1.1143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2352 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9803 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1553 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0997 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8843 0.8843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2822 2.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9967 1.9393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2822 3.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 1 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END " The precise mechanism(s) by which levetiracetam exerts its antiepileptic effect is unknown. The antiepileptic activity of levetiracetam was assessed in a number of animal models of epileptic seizures. Levetiracetam did not inhibit single seizures induced by maximal stimulation with electrical current or different chemoconvulsants and showed only minimal activity in submaximal stimulation and in threshold tests. Protection was observed, however, against secondarily generalized activity from focal seizures induced by pilocarpine and kainic acid, two chemoconvulsants that induce seizures that mimic some features of human complex partial seizures with secondary generalization. Levetiracetam also displayed inhibitory properties in the kindling model in rats, another model of human complex partial seizures, both during kindling development and in the fully kindled state. In vitro and in vivo recordings of epileptiform activity from the hippocampus have shown that levetiracetam inhibits burst firing without affecting normal neuronal excitability, suggesting that levetiracetam may selectively prevent hypersynchronization of epileptiform burst firing and propagation of seizure activity. Levetiracetam at concentrations of up to 10 uM did not demonstrate binding affinity for a variety of known receptors, such as those associated with benzodiazepines, GABA (gamma-aminobutyric acid), glycine, NMDA (N-methyl-D-aspartate), re-uptake sites, and second messenger systems. Furthermore, in vitro studies have failed to find an effect of levetiracetam on neuronal voltage-gated sodium or T-type calcium currents and levetiracetam does not appear to directly facilitate GABAergic neurotransmission. However, in vitro studies have demonstrated that levetiracetam opposes the activity of negative modulators of GABA- and glycine-gated currents and partially inhibits N-type calcium currents in neuronal cells. A saturable and stereoselective neuronal binding site in rat brain tissue has been described for levetiracetam. Experimental data indicate that this binding site is the synaptic vesicle protein SV2A, thought to be involved in the regulation of vesicle exocytosis. Although the molecular significance of levetiracetam binding to synaptic vesicle protein SV2A is not understood, levetiracetam and related analogs showed a rank order of affinity for SV2A which correlated with the potency of their antiseizure activity in audiogenic seizure-prone mice. These findings suggest that the interaction of levetiracetam with the SV2A protein may contribute to the antiepileptic mechanism of action of the drug. f 0 6 2 0 0 2 3 NA 4 1 InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m0/s1 CC[C@H](N1CCCC1=O)C(N)=O 7 183 HPHUVLMMVZITSG-LURJTMIESA-N OFP 5907 5499 1821402-21-4 efgartigimod alfa -imod " Mrv2114 03082214390D 0 0 0 0 0 999 V3000 M V30 BEGIN CTAB M V30 COUNTS 0 0 0 0 0 M V30 BEGIN ATOM M V30 END ATOM M V30 END CTAB M END " Efgartigimod alfa-fcab is a human IgG1 antibody fragment that binds to the neonatal Fc receptor (FcRn), resulting in the reduction of circulating IgG. f NA 279 C7H10N2OS 170.23 2308 0.97 -2.56 51-52-5 41.13 0 propylthiouracil 5 -thiouracil " -INDIGO-08151712092D 11 11 0 0 0 0 0 0 0 0999 V2000 0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 4 11 1 0 0 0 0 M END " A thiourea antithyroid agent. Propythiouracil inhibits the synthesis of thyroxine and inhibits the peripheral conversion of throxine to tri-iodothyronine. It is used in the treatment of hyperthyroidism. (From Martindale, The Extra Pharmacopeoia, 30th ed, p534) f 0 3 4 0 0 2 2 NA 3 2 InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11) CCCC1=CC(=O)NC(=S)N1 8 5 KNAHARQHSZJURB-UHFFFAOYSA-N OFP 282 C8H13NO3 171.196 3729 1.12 -0.96 702-54-5 55.4 0 diethadione " -INDIGO-08151712092D 12 12 0 0 0 0 0 0 0 0999 V2000 -1.0727 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 9 11 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 M END " f 0 6 2 0 0 2 2 NA 4 1 InChI=1S/C8H13NO3/c1-3-8(4-2)5-12-7(11)9-6(8)10/h3-5H2,1-2H3,(H,9,10,11) CCC1(CC)COC(=O)NC1=O 8 ORTYMGHCFWKXHO-UHFFFAOYSA-N 283 C6H13N5O 171.204 1844 -3.49 -2.08 3731-59-7 98.22 0 moroxydine -vir- " -INDIGO-08151712092D 12 12 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7147 -1.9741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7147 -1.9741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4294 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7147 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4294 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4294 -0.7372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1440 -1.9741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4294 -3.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1440 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1440 -2.7993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 10 12 1 0 0 0 0 11 12 1 0 0 0 0 M END " f 0 4 2 0 0 2 0 NA 6 4 InChI=1S/C6H13N5O/c7-5(8)10-6(9)11-1-3-12-4-2-11/h1-4H2,(H5,7,8,9,10) NC(=N)NC(=N)N1CCOCC1 9 KJHOZAZQWVKILO-UHFFFAOYSA-N 5945 C25H33NO4 411.542 5537 2.46 -3.56 14521-96-1 62.16 0 etorphine -orph- " -INDIGO-07272214422D 33 38 0 0 1 0 0 0 0 0999 V2000 4.4543 1.8907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6707 1.6328 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2505 1.0074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9896 1.4022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7010 0.9526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8286 0.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2346 1.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9966 2.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2330 2.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6035 2.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7771 2.5821 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0684 3.5452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8987 4.3914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1105 4.1594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3455 4.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5382 3.4070 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8591 4.1670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4749 3.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8927 2.8956 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1191 2.3081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2364 1.3726 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2666 0.5481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5507 0.9138 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0920 1.5996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0094 0.2281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8649 0.4551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1248 0.8196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5609 0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0673 0.9007 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2171 0.0894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9946 -0.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8880 1.5557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7055 2.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 5 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 4 10 4 0 0 0 0 11 10 1 1 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 1 0 0 0 16 18 1 0 0 0 0 9 18 1 0 0 0 0 16 19 1 0 0 0 0 11 19 1 0 0 0 0 19 20 1 6 0 0 0 20 21 1 0 0 0 0 21 22 1 6 0 0 0 21 23 1 0 0 0 0 23 24 1 1 0 0 0 23 25 1 1 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 21 29 1 0 0 0 0 2 29 1 0 0 0 0 29 30 1 1 0 0 0 30 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 2 0 0 0 0 19 33 1 0 0 0 0 M END " A narcotic analgesic morphinan used as sedative in veterinary practice f 6 17 2 0 0 0 4 NA 5 2 InChI=1S/C25H33NO4/c1-5-8-22(2,28)17-14-23-9-10-25(17,29-4)21-24(23)11-12-26(3)18(23)13-15-6-7-16(27)20(30-21)19(15)24/h6-7,9-10,17-18,21,27-28H,5,8,11-14H2,1-4H3/t17-,18-,21-,22-,23-,24+,25-/m1/s1 [H][C@@]12OC3=C(O)C=CC4=C3[C@@]15CCN(C)[C@]([H])(C4)[C@@]56C[C@]([H])([C@](C)(O)CCC)[C@]2(OC)C=C6 26 CAHCBJPUTCKATP-FAWZKKEFSA-N 5946 C10H16NO5PS2 325.33 5538 4.23 -4.99 52-85-7 65.07 2 famphur " -INDIGO-07272214422D 38 39 0 0 0 0 0 0 0 0999 V2000 3.5724 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -3.3000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.8743 -4.0145 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6993 -2.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5243 -2.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -7.0125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1763 -7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8263 -7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -7.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -9.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -10.3125 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.7474 -10.3125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3974 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8099 -11.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -12.7875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -12.0730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -13.5020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -13.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 22 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 27 32 4 0 0 0 0 30 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 2 0 0 0 0 33 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 M END " f 12 8 0 0 0 0 13 NA 12 0 InChI=1S/C20H30N2O10P2S4/c1-21(2)37(23,24)19-11-7-18(8-12-19)32-34(36,29-6)30-16-15-22(3)38(25,26)20-13-9-17(10-14-20)31-33(35,27-4)28-5/h7-14H,15-16H2,1-6H3 COP(=S)(OC)OC1=CC=C(C=C1)S(=O)(=O)N(C)CCOP(=S)(OC)OC1=CC=C(C=C1)S(=O)(=O)N(C)C 18 JZAXQUJMHYXPKW-UHFFFAOYSA-N 1045 C14H10O5 258.229 2420 3.35 -3.02 552-94-3 83.83 0 salsalate 26 sal- " -INDIGO-08151712092D 19 20 0 0 0 0 0 0 0 0999 V2000 0.0021 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -3.8855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1475 -4.2847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7185 -4.3092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 10 17 2 0 0 0 0 11 18 2 0 0 0 0 12 18 1 0 0 0 0 14 19 2 0 0 0 0 15 19 1 0 0 0 0 M END " f 12 0 2 0 0 2 4 NA 5 2 InChI=1S/C14H10O5/c15-11-7-3-1-5-9(11)14(18)19-12-8-4-2-6-10(12)13(16)17/h1-8,15H,(H,16,17) OC(=O)C1=C(OC(=O)C2=C(O)C=CC=C2)C=CC=C1 15 16 WVYADZUPLLSGPU-UHFFFAOYSA-N 285 C12H13N 171.243 3521 2.34 -3.84 136236-51-6 12.03 0 rasagiline 20 -giline " -INDIGO-08151712092D 13 14 0 0 0 0 0 0 0 0999 V2000 0.6039 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3184 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1106 -1.9735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1434 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5415 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1106 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9684 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5415 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2539 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2539 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9704 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9704 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 3 1 1 1 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 3 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 M END " Rasagiline is a selective, irreversible MAO-B inhibitor indicated for the treatment of idiopathic Parkinson's disease. The results of a clinical trial designed to examine the effects of rasagiline tablets on blood pressure when it is administered with increasing doses of tyramine indicates the functional selectivity can be incomplete when healthy subjects ingest large amounts of tyramine while receiving recommended doses of rasagiline tablets. The selectivity for inhibiting MAO-B diminishes in a dose-related manner. One mechanism is believed to be related to its MAO-B inhibitory activity, which causes an increase in extracellular levels of dopamine in the striatum. The elevated dopamine level and subsequent increased dopaminergic activity are likely to mediate rasagiline’s beneficial effects seen in models of dopaminergic motor dysfunction. f 6 4 0 2 0 0 2 NA 1 1 InChI=1S/C12H13N/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12/h1,3-6,12-13H,7-9H2/t12-/m1/s1 C#CCN[C@@H]1CCC2=C1C=CC=C2 11 11 RUOKEQAAGRXIBM-GFCCVEGCSA-N OFP 286 C11H25N 171.328 3783 3.67 -3.48 13946-02-6 12.03 0 iproheptine " -INDIGO-08151712092D 12 11 0 0 0 0 0 0 0 0999 V2000 -1.4281 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4281 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 M END " t 0 11 0 0 0 0 6 NA 1 1 InChI=1S/C11H25N/c1-9(2)7-6-8-11(5)12-10(3)4/h9-12H,6-8H2,1-5H3 CC(C)CCCC(C)NC(C)C 0 NKGYBXHAQAKSSG-UHFFFAOYSA-N 288 C3H7Na2O6P 216.036 1318 55073-41-1 112.88 sodium glycerophosphate 2 f NA 2 291 C11H8O2 172.183 1683 2.13 -2.53 58-27-5 34.14 0 menadione " -INDIGO-08151712092D 13 14 0 0 0 0 0 0 0 0999 V2000 0.3541 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3541 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -1.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3541 -3.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7831 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3541 -4.0493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7831 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 8 9 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 11 13 2 0 0 0 0 M END " f 6 1 4 0 0 2 0 NA 2 0 InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3 CC1=CC(=O)C2=CC=CC=C2C1=O 13 MJVAVZPDRWSRRC-UHFFFAOYSA-N OFM 292 C6H8N2O2S 172.2 2521 -0.57 -1.22 63-74-1 86.18 0 sulfanilamide sulfa- " -INDIGO-08151712092D 11 11 0 0 0 0 0 0 0 0999 V2000 0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 2 0 0 0 0 M END " Sulfanilamide has been a useful ingredient of vaginal formulations for about four decades. It blocks certain metabolic processes essential for the growth of susceptible bacteria. f 6 0 0 0 0 0 1 NA 4 2 InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10) NC1=CC=C(C=C1)S(N)(=O)=O 8 FDDDEECHVMSUSB-UHFFFAOYSA-N OFM 293 C9H16O3 172.224 3459 1.53 -1.17 7009-49-6 57.53 0 sodium hexacyclonate " -INDIGO-08151712092D 12 12 0 0 0 0 0 0 0 0999 V2000 0.9429 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2284 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2284 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9429 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6573 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6573 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3554 1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5304 1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2946 1.5395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1804 1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5929 2.2540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5929 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 M END " used in treatment of hyperlipoproteinemia f 0 8 1 0 0 1 3 NA 3 2 InChI=1S/C9H16O3/c10-7-9(6-8(11)12)4-2-1-3-5-9/h10H,1-7H2,(H,11,12) OCC1(CC(O)=O)CCCCC1 5 WMJPAYUKEVEBCN-UHFFFAOYSA-N 5989 5581 12174-11-7 attapulgite " Mrv2114 07262216130D 0 0 0 0 0 999 V3000 M V30 BEGIN CTAB M V30 COUNTS 0 0 0 0 0 M V30 BEGIN ATOM M V30 END ATOM M V30 END CTAB M END " Accelerates oxidative degradation of hydrocortisone f NA 294 C10H20O2 172.268 2604 1.03 -1.32 565-48-0 40.46 0 terpin -pin " -INDIGO-08151712092D 12 12 0 0 0 0 0 0 0 0999 V2000 -4.7364 -0.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0219 -1.1786 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3074 -0.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3074 0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0219 0.4714 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7364 0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0219 1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7363 1.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3074 1.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0219 2.1214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4344 -1.8930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6094 -1.8930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 5 7 1 1 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 2 11 1 6 0 0 0 2 12 1 1 0 0 0 M END " f 0 10 0 0 0 0 1 NA 2 2 InChI=1S/C10H20O2/c1-9(2,11)8-4-6-10(3,12)7-5-8/h8,11-12H,4-7H2,1-3H3/t8-,10+ CC(C)(O)[C@H]1CC[C@@](C)(O)CC1 4 RBNWAMSGVWEHFP-WAAGHKOSSA-N 295 C5H10Cl2O2 173.03 3807 -0.81 -0.45 2209-86-1 40.46 0 loprodiol " -INDIGO-08151712092D 9 8 0 0 0 0 0 0 0 0999 V2000 2.6664 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1914 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 2.1434 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 M END " f 0 5 0 0 2 0 4 NA 2 2 InChI=1S/C5H10Cl2O2/c6-1-5(2-7,3-8)4-9/h8-9H,1-4H2 OCC(CO)(CCl)CCl 0 YFESJHPTNWYOCO-UHFFFAOYSA-N 296 C7H11NO4 173.168 2005 -1.91 0.57 33996-33-7 77.84 0 oxaceprol " -INDIGO-08151712092D 12 12 0 0 0 0 0 0 0 0999 V2000 0.7922 -2.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5067 -2.4791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7922 -1.2406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0778 -2.4791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5773 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1904 -3.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5773 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2590 -2.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0215 -3.2509 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2897 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1372 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5067 -3.9183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 1 1 6 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 9 6 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 9 8 1 0 0 0 0 9 12 1 1 0 0 0 M END " Oxaceprol, is an atypical inhibitor of inflammation which helps in reduction of leukocyte adherence for joint diseases. This medicine is used for osteoarthritis or degenerative joint disorders and inflammation of connective tissues. f 0 5 2 0 0 2 1 NA 5 2 InChI=1S/C7H11NO4/c1-4(9)8-3-5(10)2-6(8)7(11)12/h5-6,10H,2-3H2,1H3,(H,11,12)/t5-,6+/m1/s1 CC(=O)N1C[C@H](O)C[C@H]1C(O)=O 7 BAPRUDZDYCKSOQ-RITPCOANSA-N 298 C8H15NO3 173.212 3000 -0.38 -1.55 57-08-9 66.4 0 acexamic acid " -INDIGO-08151712092D 12 11 0 0 0 0 0 0 0 0999 V2000 -1.0734 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7863 -1.5630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5012 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5012 -2.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END " wound-healing agent component of plasmutan f 0 6 2 0 0 2 6 NA 4 2 InChI=1S/C8H15NO3/c1-7(10)9-6-4-2-3-5-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12) CC(=O)NCCCCCC(O)=O 3 WDSCBUNMANHPFH-UHFFFAOYSA-N 299 C8H15NO3 173.212 71 0.86 -1.2 99-15-0 66.4 0 acetylleucine " -INDIGO-08151712092D 12 11 0 0 0 0 0 0 0 0999 V2000 0.3580 -2.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -1.9722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -2.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -2.7967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 -4.0345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 M END " used for treating vestibular-related imbalance and vertigo t 0 6 2 0 0 2 4 NA 4 2 InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12) CC(C)CC(NC(C)=O)C(O)=O 3 WXNXCEHXYPACJF-UHFFFAOYSA-N 6000 5592 1569268-91-2 orgotein -dismase " Mrv2114 07262216370D 0 0 0 0 0 999 V3000 M V30 BEGIN CTAB M V30 COUNTS 0 0 0 0 0 M V30 BEGIN ATOM M V30 END ATOM M V30 END CTAB M END " Mainly alpha-helical partly divalent metal (Mg,Cu,Zn) chelated water soluble protein (MW-34000) from bovine liver. It is used for the treatment of cystitis, with superoxide dismutase activity f NA 6006 5598 8007-00-9 balsam peru oil " Mrv2114 07262220440D 0 0 0 0 0 999 V3000 M V30 BEGIN CTAB M V30 COUNTS 0 0 0 0 0 M V30 BEGIN ATOM M V30 END ATOM M V30 END CTAB M END " f NA 348 C9H8O4 180.159 74 1.09 -2.09 50-78-2 63.6 0 acetylsalicylic acid 1064 " -INDIGO-08151712092D 13 13 0 0 0 0 0 0 0 0999 V2000 1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END " The prototypical analgesic used in the treatment of mild to moderate pain. It has anti-inflammatory and antipyretic properties and acts as an inhibitor of cyclooxygenase which results in the inhibition of the biosynthesis of prostaglandins. Aspirin also inhibits platelet aggregation and is used in the prevention of arterial and venous thrombosis. (From Martindale, The Extra Pharmacopoeia, 30th ed, p5) f 6 1 2 0 0 2 3 NA 4 1 InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12) CC(=O)OC1=CC=CC=C1C(O)=O 9 1036 BSYNRYMUTXBXSQ-UHFFFAOYSA-N OFP 305 C6H14N4O2 174.204 1549 -3.04 -1.88 74-79-3 125.22 0 arginine 64 " -INDIGO-08151712092D 12 11 0 0 1 0 0 0 0 0999 V2000 7.2849 3.3809 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2849 2.5559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5704 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8559 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1414 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 2.5559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9980 2.5559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 1.3184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9993 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7138 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9993 1.3184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END " An essential amino acid that is physiologically active in the L-form. f 0 4 2 0 0 2 5 NA 6 5 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 N[C@@H](CCCNC(N)=N)C(O)=O 3 28 ODKSFYDXXFIFQN-BYPYZUCNSA-N OFP 306 C10H9NO2 175.187 3703 1.4 -3.32 3567-38-2 52.32 0 carfimate " -INDIGO-08151712092D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.2748 -2.5702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4397 -2.1577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4397 -1.3327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1541 -2.5702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8686 -2.1577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8686 -1.3327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8686 -0.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5831 -2.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2976 -2.1577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0120 -2.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0120 -3.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2976 -3.8077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5831 -3.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 3 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 M END " t 6 1 1 2 0 1 3 NA 3 1 InChI=1S/C10H9NO2/c1-2-9(13-10(11)12)8-6-4-3-5-7-8/h1,3-7,9H,(H2,11,12) NC(=O)OC(C#C)C1=CC=CC=C1 9 MTTYXGPMZKRTCI-UHFFFAOYSA-N 307 C6H13N3O3 175.188 3103 -3.36 -0.9 372-75-8 118.44 0 citrulline 1 " -INDIGO-08151712092D 12 11 0 0 0 0 0 0 0 0999 V2000 0.7149 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.9747 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7149 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -2.8002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 1 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END " f 0 4 2 0 0 2 5 NA 6 4 InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 N[C@@H](CCCNC(N)=O)C(O)=O 3 1 RHGKLRLOHDJJDR-BYPYZUCNSA-N 337 C6H13NO3S 179.23 1254 -2.42 -0.73 13189-98-5 83.55 0 fudosteine -steine " -INDIGO-08151712092D 11 10 0 0 0 0 0 0 0 0999 V2000 -1.4298 -1.9747 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7149 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -2.8002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9747 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8597 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8597 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 6 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 M END " fudosteine is the (R)-isomer f 0 5 1 0 0 1 6 NA 4 3 InChI=1S/C6H13NO3S/c7-5(6(9)10)4-11-3-1-2-8/h5,8H,1-4,7H2,(H,9,10)/t5-/m0/s1 N[C@@H](CSCCCO)C(O)=O 1 KINWYTAUPKOPCQ-YFKPBYRVSA-N 308 C11H13NO 175.231 3682 1.66 -2.5 7236-47-7 43.09 0 benzalamide " -INDIGO-08151712092D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.3585 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -0.7374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 4 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 M END " f 6 2 3 0 0 1 3 NA 2 1 InChI=1S/C11H13NO/c1-9(8-11(12)13)7-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H2,12,13) CC(CC(N)=O)=CC1=CC=CC=C1 8 KAJZGRFYZKWYDX-UHFFFAOYSA-N 5454 5354 1639325-43-1 givosiran 1 -siran Givosiran is a double-stranded small interfering RNA that causes degradation of aminolevulinate synthase1 (ALAS1) mRNA in hepatocytes through RNA interference, reducing the elevated levels of liver ALAS1 mRNA. This leads to reduced circulating levels of neurotoxic intermediates aminolevulinic acid (ALA) and porphobilinogen (PBG), factors associated with attacks and other disease manifestations of AHP. f NA 1 311 C6H8O6 176.124 4072 -1.76 0.14 50-81-7 107.22 0 ascorbic acid 206 " -INDIGO-08151712092D 13 13 0 0 1 0 0 0 0 0999 V2000 -0.1467 3.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1467 2.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 1.9393 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2822 2.3518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 1.1143 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2352 0.6294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9803 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4652 -0.8227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1553 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3297 -0.8227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0997 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8843 0.8843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1673 1.4888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 6 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 5 13 1 6 0 0 0 M END " A six carbon compound related to glucose. It is found naturally in citrus fruits and many vegetables. Ascorbic acid is an essential nutrient in human diets, and necessary to maintain connective tissue and bone. Its biologically active form, vitamin C, functions as a reducing agent and coenzyme in several metabolic pathways. Vitamin C is considered an antioxidant. NIH COVID-19 Treatment Guidelines Panel states that there are insufficient data to recommend either for or against use of ascorbic acid for the treatment of COVID-19 in critically or noncritically ill patients. f 0 3 3 0 0 1 2 NA 6 4 InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1 OC[C@H](O)[C@H]1OC(=O)C(O)=C1O 6 199 CIWBSHSKHKDKBQ-JLAZNSOCSA-N OFP 312 C6H8O6 176.124 3266 -1.97 0.23 32449-92-6 104.06 0 glucurolactone " -INDIGO-08151712092D 13 13 0 0 0 0 0 0 0 0999 V2000 0.7026 -1.5630 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4175 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7026 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0123 -1.9747 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1324 -1.5630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2806 -2.7470 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6678 -1.4687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1926 -3.4230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1123 -2.7470 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3499 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5978 -3.4148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1345 -1.7187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6186 -2.5053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 1 0 0 0 4 1 1 6 0 0 0 2 5 2 0 0 0 0 6 4 1 0 0 0 0 4 7 1 0 0 0 0 4 13 1 1 0 0 0 6 8 1 6 0 0 0 9 6 1 0 0 0 0 7 10 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 6 0 0 0 10 12 2 0 0 0 0 M END " f 0 4 2 0 0 2 2 NA 6 3 InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h1-5,8-10H/t2-,3+,4-,5+/m0/s1 O[C@@H](C=O)[C@H]1OC(=O)[C@@H](O)[C@H]1O 7 UYUXSRADSPPKRZ-SKNVOMKLSA-N 314 C10H8O3 176.171 1401 2.12 -1.95 90-33-5 46.53 0 hymecromone " -INDIGO-08151712092D 13 14 0 0 0 0 0 0 0 0999 V2000 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 7 13 1 0 0 0 0 M END " A coumarin derivative possessing properties as a spasmolytic, choleretic and light-protective agent. It is also used in ANALYTICAL CHEMISTRY TECHNIQUES for the determination of NITRIC ACID. f 6 1 3 0 0 1 0 NA 3 1 InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3 CC1=CC(=O)OC2=C1C=CC(O)=C2 12 HSHNITRMYYLLCV-UHFFFAOYSA-N 5974 C11H12AsNO5S2 377.26 5566 1.24 -3.72 531-72-6 117.69 0 thiacetarsamide " -INDIGO-07272214422D 20 20 0 0 0 0 0 0 0 0999 V2000 2.8579 9.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 5.3625 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 4.9500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 4.9500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 10 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 M END " Proposed chemotherapeutic agent against filaria and trichomonas f 6 2 3 0 0 3 8 NA 6 3 InChI=1S/C11H12AsNO5S2/c13-11(18)7-1-3-8(4-2-7)12(19-5-9(14)15)20-6-10(16)17/h1-4H,5-6H2,(H2,13,18)(H,14,15)(H,16,17) NC(=O)c1ccc(cc1)[As](SCC(=O)O)SCC(=O)O 9 YBQWEUNEYYXYOI-UHFFFAOYSA-N 315 C9H8N2O2 176.175 2075 0.46 -2.26 2152-34-3 64.68 0 pemoline " -INDIGO-08151712092D 13 14 0 0 0 0 0 0 0 0999 V2000 0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -1.7224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -2.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6119 -3.1745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -2.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -1.7224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 -3.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1526 -3.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3323 -4.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1528 -4.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4884 -3.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0034 -3.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 4 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 M END " A central nervous system stimulant used in fatigue and depressive states and to treat hyperkinetic disorders in children. t 6 1 2 0 0 2 1 NA 4 1 InChI=1S/C9H8N2O2/c10-9-11-8(12)7(13-9)6-4-2-1-3-5-6/h1-5,7H,(H2,10,11,12) NC1=NC(=O)C(O1)C1=CC=CC=C1 12 NRNCYVBFPDDJNE-UHFFFAOYSA-N OFM 316 C10H12N2O 176.219 737 -0.34 -0.18 486-56-6 33.2 0 cotinine " -INDIGO-08151712092D 13 14 0 0 0 0 0 0 0 0999 V2000 1.0511 -1.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0511 -1.8440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3674 -2.3496 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7042 -2.3496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6069 -3.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3471 -1.9382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4985 -2.1224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4380 -3.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3471 -1.1132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0615 -2.3496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0615 -0.6997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7760 -1.9382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7760 -1.1132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 1 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 9 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 M END " The N-glucuronide conjugate of cotinine is a major urinary metabolite of NICOTINE. It thus serves as a biomarker of exposure to tobacco SMOKING. It has CNS stimulating properties. f 5 4 1 0 0 1 1 NA 3 0 InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1 CN1[C@@H](CCC1=O)C1=CN=CC=C1 12 UIKROCXWUNQSPJ-VIFPVBQESA-N 317 C7H6Cl2O 177.02 3140 2.53 -2.11 1777-82-8 20.23 0 dichlorobenzyl alcohol " -INDIGO-08151712092D 10 10 0 0 0 0 0 0 0 0999 V2000 0.0000 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 M END " f 6 1 0 0 2 0 1 NA 1 1 InChI=1S/C7H6Cl2O/c8-6-2-1-5(4-10)7(9)3-6/h1-3,10H,4H2 OCC1=C(Cl)C=C(Cl)C=C1 6 DBHODFSFBXJZNY-UHFFFAOYSA-N 318 C5H7NO4S 177.17 2659 -1.15 -0.93 30097-06-4 86.63 0 tidiacic -cic " -INDIGO-08151712092D 11 11 0 0 0 0 0 0 0 0999 V2000 1.3827 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0976 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3827 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6678 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0123 -1.4687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3995 -2.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6699 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4322 -2.7470 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3848 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0997 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3848 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END " f 0 3 2 0 0 2 2 NA 5 3 InChI=1S/C5H7NO4S/c7-4(8)2-1-11-3(6-2)5(9)10/h2-3,6H,1H2,(H,7,8)(H,9,10) OC(=O)C1CSC(N1)C(O)=O 6 DAXBISKSIDBYEU-UHFFFAOYSA-N 319 C11H15NO 177.247 3772 1.79 -1.67 15351-09-4 20.31 0 metamfepramone " -INDIGO-08151712092D 13 13 0 0 0 0 0 0 0 0999 V2000 0.3563 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0710 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7857 -1.5625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -3.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0710 -2.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4997 -1.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7866 -0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 2 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 M END " t 6 4 1 0 0 1 3 NA 2 0 InChI=1S/C11H15NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9H,1-3H3 CC(N(C)C)C(=O)C1=CC=CC=C1 7 KBHMHROOFHVLBA-UHFFFAOYSA-N 320 C11H15NO 177.247 2133 1.47 -1.86 134-49-6 21.26 0 phenmetrazine -orex " -INDIGO-08151712092D 13 14 0 0 0 0 0 0 0 0999 V2000 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 M END " A sympathomimetic drug used primarily as an appetite depressant. Its actions and mechanisms are similar to DEXTROAMPHETAMINE. f 6 5 0 0 0 0 1 NA 2 1 InChI=1S/C11H15NO/c1-9-11(13-8-7-12-9)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3 CC1NCCOC1C1=CC=CC=C1 10 OOBHFESNSZDWIU-UHFFFAOYSA-N OFM 329 C6H13NO5 179.172 1307 -2.18 0.49 3416-24-8 116.17 0 glucosamine 1 " -INDIGO-08151712092D 12 12 0 0 1 0 0 0 0 0999 V2000 0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 6 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 1 0 0 0 9 11 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 6 0 0 0 M END " f 0 6 0 0 0 0 1 NA 6 5 InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6?/m1/s1 N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O 4 1 MSWZFWKMSRAUBD-IVMDWMLBSA-N 321 C10H15N3 177.251 359 0.97 -2.05 55-73-2 36.42 0 betanidine -nidine " -INDIGO-08151712092D 13 13 0 0 0 0 0 0 0 0999 V2000 0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 M END " A guanidinium antihypertensive agent that acts by blocking adrenergic transmission. The precise mode of action is not clear. f 6 3 1 0 0 1 2 NA 3 2 InChI=1S/C10H15N3/c1-11-10(12-2)13-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H2,11,12,13) CNC(NC)=NCC1=CC=CC=C1 9 NIVZHWNOUVJHKV-UHFFFAOYSA-N OFM 322 C4H7Cl3O 177.45 3092 2.25 -2.03 57-15-8 20.23 0 chlorobutanol " -INDIGO-08151712092D 8 7 0 0 0 0 0 0 0 0999 V2000 0.8250 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.8250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 M END " A colorless to white crystalline compound with a camphoraceous odor and taste. It is a widely used preservative in various pharmaceutical solutions, especially injectables. Also, it is an active ingredient in certain oral sedatives and topical anesthetics. f 0 4 0 0 3 0 1 NA 1 1 InChI=1S/C4H7Cl3O/c1-3(2,8)4(5,6)7/h8H,1-2H3 CC(C)(O)C(Cl)(Cl)Cl 0 OSASVXMJTNOKOY-UHFFFAOYSA-N 325 C9H10N2O2 178.191 2114 0.87 -2.23 63-98-9 72.19 0 phenacemide " -INDIGO-08151712092D 13 13 0 0 0 0 0 0 0 0999 V2000 0.0000 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 M END " Phenacemide (Phenurone) is an older antiepileptic agent. It is capable of relieving patients resistant to other antiepileptics, although its therapeutic effectiveness must be balanced against its toxic effects. f 6 1 2 0 0 2 2 NA 4 2 InChI=1S/C9H10N2O2/c10-9(13)11-8(12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,10,11,12,13) NC(=O)NC(=O)CC1=CC=CC=C1 10 XPFRXWCVYUEORT-UHFFFAOYSA-N OFM 326 C10H14N2O 178.235 3383 0.56 -0.21 59-26-7 33.2 0 nikethamide ni- " -INDIGO-08151712092D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 M END " A central nervous system stimulant. It was formerly used in the treatment of barbiturate overdose but is now considered to be of no value for such purposes and may be dangerous. (From Martindale, The Extra Pharmacopoeia, 30th ed, p1229) f 5 4 1 0 0 1 3 NA 3 0 InChI=1S/C10H14N2O/c1-3-12(4-2)10(13)9-6-5-7-11-8-9/h5-8H,3-4H2,1-2H3 CCN(CC)C(=O)C1=CC=CN=C1 8 NCYVXEGFNDZQCU-UHFFFAOYSA-N 327 C12H18O 178.275 2302 3.93 -3.05 2078-54-8 20.23 0 propofol 20 " -INDIGO-08151712092D 13 13 0 0 0 0 0 0 0 0999 V2000 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 8 12 2 0 0 0 0 4 12 1 0 0 0 0 12 13 1 0 0 0 0 M END " An intravenous anesthetic agent which has the advantage of a very rapid onset after infusion or bolus injection plus a very short recovery period of a couple of minutes. (From Smith and Reynard, Textbook of Pharmacology, 1992, 1st ed, p206). Propofol has been used as ANTICONVULSANTS and ANTIEMETICS. f 6 6 0 0 0 0 2 NA 1 1 InChI=1S/C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9,13H,1-4H3 CC(C)C1=CC=CC(C(C)C)=C1O 6 16 OLBCVFGFOZPWHH-UHFFFAOYSA-N OFP 4728 4955 339177-26-3 panitumumab 2 -umab Recombinant human monoclonal antibody that binds to and inhibits the function of the EPIDERMAL GROWTH FACTOR RECEPTOR. It is used in the treatment of EGFR-expressing metastatic colorectal cancer that expresses wild-type ras gene (see GENES, RAS). f NA 1 330 C9H9NO3 179.175 3827 1.29 -1.91 487-48-9 66.4 0 salacetamide sal- " -INDIGO-08151712092D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 M END " f 6 1 2 0 0 2 1 NA 4 2 InChI=1S/C9H9NO3/c1-6(11)10-9(13)7-4-2-3-5-8(7)12/h2-5,12H,1H3,(H,10,11,13) CC(=O)NC(=O)C1=CC=CC=C1O 10 JZWFDVDETGFGFC-UHFFFAOYSA-N 332 C10H13NO2 179.219 2137 1.77 -2.54 673-31-4 52.32 0 phenprobamate -bamate " -INDIGO-08151712092D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.7149 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 M END " f 6 3 1 0 0 1 5 NA 3 1 InChI=1S/C10H13NO2/c11-10(12)13-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H2,11,12) NC(=O)OCCCC1=CC=CC=C1 8 CAMYKONBWHRPDD-UHFFFAOYSA-N 6003 C12H15N3O3 249.27 5595 3.07 -2.85 20559-55-1 76.24 0 oxibendazole -bendazole " -INDIGO-07272214422D 18 19 0 0 0 0 0 0 0 0999 V2000 4.9279 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 0.6979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 0.0940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 0.8085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1034 0.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 10 16 4 0 0 0 0 7 16 4 0 0 0 0 8 17 4 0 0 0 0 17 18 4 0 0 0 0 5 18 4 0 0 0 0 M STY 1 1 DAT M SLB 1 1 1 M SAL 1 1 9 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DA ALL 1 1 M SED 1 IMPL_H1 M END " f 7 4 1 0 0 1 5 NA 6 2 InChI=1S/C12H15N3O3/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) CCCOC1=CC2=C(NC(NC(=O)OC)=N2)C=C1 11 RAOCRURYZCVHMG-UHFFFAOYSA-N 333 C10H13NO2 179.219 2115 1.76 -2 62-44-2 38.33 0 phenacetin " -INDIGO-08151712092D 13 13 0 0 0 0 0 0 0 0999 V2000 1.4289 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 M END " A phenylacetamide that was formerly used in ANALGESICS but nephropathy and METHEMOGLOBINEMIA led to its withdrawal from the market. (From Smith and Reynard, Textbook of Pharmacology,1991, p431) f 6 3 1 0 0 1 3 NA 3 1 InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12) CCOC1=CC=C(NC(C)=O)C=C1 8 CPJSUEIXXCENMM-UHFFFAOYSA-N 334 C10H13NO2 179.219 1378 1.54 -1.51 451-77-4 30.49 0 homarylamine " -INDIGO-08151712092D 13 14 0 0 0 0 0 0 0 0999 V2000 -0.7167 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4314 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1461 -0.7372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7147 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8608 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4273 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7147 -2.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4273 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1440 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8587 -1.9741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8587 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 13 1 0 0 0 0 M END " f 6 4 0 0 0 0 3 NA 3 1 InChI=1S/C10H13NO2/c1-11-5-4-8-2-3-9-10(6-8)13-7-12-9/h2-3,6,11H,4-5,7H2,1H3 CNCCC1=CC2=C(OCO2)C=C1 10 OPJOMVMFYOUDPK-UHFFFAOYSA-N 341 C12H21N 179.307 2383 3.96 -4.29 13392-28-4 26.02 0 rimantadine 6 -mantadine " -INDIGO-08151712092D 13 15 0 0 0 0 0 0 0 0999 V2000 2.3719 1.6594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5089 1.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5089 0.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3719 -0.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2348 0.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2348 1.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4098 1.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4098 0.5812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7844 0.3810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9214 0.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9493 1.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9493 2.3987 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6637 1.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 9 1 0 0 0 0 8 9 1 0 0 0 0 2 10 1 0 0 0 0 10 8 1 0 0 0 0 11 6 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 M END " An RNA synthesis inhibitor that is used as an antiviral agent in the prophylaxis and treatment of influenza. t 0 12 0 0 0 0 1 NA 1 1 InChI=1S/C12H21N/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h8-11H,2-7,13H2,1H3 CC(N)C12CC3CC(CC(C3)C1)C2 12 6 UBCHPRBFMUDMNC-UHFFFAOYSA-N OFP 336 C9H13N3O 179.223 1480 0.26 -2.43 54-92-2 54.02 0 iproniazid " -INDIGO-08151712092D 13 13 0 0 0 0 0 0 0 0999 V2000 0.3560 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -3.2101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0721 -2.3856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4981 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4981 -1.1478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 13 2 0 0 0 0 M END " An irreversible inhibitor of monoamine oxidase types A and B that is used as an antidepressive agent. It has also been used as an antitubercular agent, but its use is limited by its toxicity. f 5 3 1 0 0 1 3 NA 4 2 InChI=1S/C9H13N3O/c1-7(2)11-12-9(13)8-3-5-10-6-4-8/h3-7,11H,1-2H3,(H,12,13) CC(C)NNC(=O)C1=CC=NC=C1 8 NYMGNSNKLVNMIA-UHFFFAOYSA-N 506 C11H12N2O2 204.229 1088 1.48 -1.93 86-35-1 49.41 0 ethotoin 2 -toin " -INDIGO-08151712092D 15 16 0 0 0 0 0 0 0 0999 V2000 0.3992 -3.8343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0737 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1924 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9069 -3.1587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4606 -1.8813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9069 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6213 -3.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1443 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9069 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6234 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3358 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9284 -2.1311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6234 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 M END " Ethotoin exerts an antiepileptic effect without causing general central nervous system depression. The mechanism of action is probably very similar to that of phenytoin. The latter drug appears to stabilize rather than to raise the normal seizure threshold, and to prevent the spread of seizure activity rather than to abolish the primary focus of seizure discharges. t 6 3 2 0 0 2 2 NA 4 1 InChI=1S/C11H12N2O2/c1-2-13-10(14)9(12-11(13)15)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,15) CCN1C(=O)NC(C1=O)C1=CC=CC=C1 13 1 SZQIFWWUIBRPBZ-UHFFFAOYSA-N OFM 338 C11H17NO 179.263 3351 1.48 -1.07 552-79-4 23.47 0 methylephedrine 1 -drine " -INDIGO-08151712092D 13 13 0 0 0 0 0 0 0 0999 V2000 0.3563 -1.5625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0710 -1.9741 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3563 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0710 -2.7993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7857 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7857 -3.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 -3.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -3.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 1 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 M END " f 6 5 0 0 0 0 3 NA 2 1 InChI=1S/C11H17NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9,11,13H,1-3H3/t9-,11-/m0/s1 C[C@@H]([C@H](O)C1=CC=CC=C1)N(C)C 6 1 FMCGSUUBYTWNDP-ONGXEEELSA-N 339 C11H17NO 179.263 1794 2.57 -2.52 31828-71-4 35.25 0 mexiletine 9 " -INDIGO-08151712092D 13 13 0 0 0 0 0 0 0 0999 V2000 0.3585 -1.1492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -2.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -3.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -3.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -2.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -3.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -2.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -3.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -4.2997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 10 13 2 0 0 0 0 12 13 1 0 0 0 0 M END " Antiarrhythmic agent pharmacologically similar to LIDOCAINE. It may have some anticonvulsant properties. t 6 5 0 0 0 0 3 NA 2 1 InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3 CC(N)COC1=C(C)C=CC=C1C 6 5 VLPIATFUUWWMKC-UHFFFAOYSA-N OFP 340 C11H17NO 179.263 1755 1.81 -2.36 93-30-1 21.26 0 methoxyphenamine -terol " -INDIGO-08151712092D 13 13 0 0 0 0 0 0 0 0999 V2000 0.4668 -2.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4659 -1.3393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2484 -2.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2484 -0.9269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1810 -0.9275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2464 -3.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9626 -2.1640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2475 -0.1027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4678 -3.8123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9626 -3.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6749 -2.5751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4669 -4.6365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6768 -3.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 M END " t 6 5 0 0 0 0 4 NA 2 1 InChI=1S/C11H17NO/c1-9(12-2)8-10-6-4-5-7-11(10)13-3/h4-7,9,12H,8H2,1-3H3 CNC(C)CC1=C(OC)C=CC=C1 6 OEHAYUOVELTAPG-UHFFFAOYSA-N 342 C12H21N 179.307 1679 3.03 -3.6 19982-08-2 26.02 0 memantine 143 -mantine " -INDIGO-08151712092D 13 15 0 0 0 0 0 0 0 0999 V2000 2.3719 1.6594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5089 1.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5089 0.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3719 -0.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2348 0.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2348 1.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4098 1.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4098 0.5812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7844 0.3810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9214 0.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9493 1.5737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7945 1.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3719 -1.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 9 1 0 0 0 0 8 9 1 0 0 0 0 2 10 1 0 0 0 0 10 8 1 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 4 13 1 0 0 0 0 M END " AMANTADINE derivative that has some dopaminergic effects. It has been proposed as an antiparkinson agent. f 0 12 0 0 0 0 0 NA 1 1 InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3 CC12CC3CC(C)(C1)CC(N)(C3)C2 12 69 BUGYDGFZZOZRHP-UHFFFAOYSA-N OFP 5975 C20H14Cl3F6N3O3S 596.75 5567 5.13 -6.13 1369852-71-0 79.79 2 lotilaner -laner " -INDIGO-07272214422D 36 38 0 0 1 0 0 0 0 0999 V2000 -3.3025 -4.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1310 -5.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3773 -5.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4635 -6.2220 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2705 -6.3935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6830 -5.6790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6061 -7.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1936 -7.8617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7456 -8.4748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4993 -8.1392 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4130 -7.3187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9192 -8.8493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5142 -9.5681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9342 -10.2782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5292 -10.9969 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.7591 -10.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1791 -10.9796 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.1641 -9.5508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9891 -9.5421 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.7442 -8.8407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3242 -8.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1492 -8.1565 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.3329 -7.3229 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.9865 -8.6397 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6628 -4.9890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6628 -4.1640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9484 -5.4015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2339 -4.9890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4806 -5.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4806 -6.2265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1951 -4.9890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9095 -5.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6240 -4.9890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3385 -4.5765 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0365 -5.7035 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2115 -4.2745 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 2 6 4 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 10 12 1 6 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 14 16 4 0 0 0 0 16 17 1 0 0 0 0 16 18 4 0 0 0 0 18 19 1 0 0 0 0 18 20 4 0 0 0 0 12 20 4 0 0 0 0 10 21 1 1 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 3 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 M END " f 10 7 3 0 9 3 8 NA 6 2 InChI=1S/C20H14Cl3F6N3O3S/c1-8-2-13(36-16(8)17(34)30-6-14(33)31-7-19(24,25)26)12-5-18(35-32-12,20(27,28)29)9-3-10(21)15(23)11(22)4-9/h2-4H,5-7H2,1H3,(H,30,34)(H,31,33)/t18-/m0/s1 CC1=C(SC(=C1)C2=NO[C@@](C2)(C3=CC(Cl)=C(Cl)C(Cl)=C3)C(F)(F)F)C(=O)NCC(=O)NCC(F)(F)F 19 HDKWFBCPLKNOCK-SFHVURJKSA-N 343 C9H6ClNO 179.6 3114 2.91 -2.33 130-16-5 33.12 0 cloxiquine -quine " -INDIGO-08151712092D 12 13 0 0 0 0 0 0 0 0999 V2000 -0.7126 -4.0504 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -3.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -3.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -1.5624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 8 1 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 M END " has antitubercular activity f 9 0 0 0 1 0 0 NA 2 1 InChI=1S/C9H6ClNO/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H OC1=C2N=CC=CC2=C(Cl)C=C1 11 CTQMJYWDVABFRZ-UHFFFAOYSA-N 344 C6H12O6 180.156 1444 -0.12 0.43 87-89-8 121.38 1 inositol 4 " -INDIGO-08151712092D 12 12 0 0 0 0 0 0 0 0999 V2000 1.4289 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 -2.7985 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0020 -1.5620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4289 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -3.2120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0020 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.9735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0020 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.7985 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 3 2 1 0 0 0 0 4 2 1 0 0 0 0 3 5 1 1 0 0 0 6 3 1 0 0 0 0 4 7 1 1 0 0 0 8 4 1 0 0 0 0 6 9 1 1 0 0 0 10 6 1 0 0 0 0 10 8 1 0 0 0 0 8 11 1 6 0 0 0 10 12 1 1 0 0 0 M END " An isomer of glucose that has traditionally been considered to be a B vitamin although it has an uncertain status as a vitamin and a deficiency syndrome has not been identified in man. (From Martindale, The Extra Pharmacopoeia, 30th ed, p1379) Inositol phospholipids are important in signal transduction. f 0 6 0 0 0 0 0 NA 6 6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O 4 4 CDAISMWEOUEBRE-GPIVLXJGSA-N 345 C6H12O6 180.156 1271 -2.21 0.64 59-23-4 110.38 0 galactose " -INDIGO-08151712092D 12 12 0 0 1 0 0 0 0 0999 V2000 2.6665 -0.4513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0790 -1.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6665 -1.8802 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0790 -2.5947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6665 -3.3092 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0790 -4.0236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8415 -3.3092 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4290 -4.0236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -2.5947 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6040 -2.5947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8415 -1.8802 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4290 -1.1657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 1 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 6 0 0 0 5 7 1 0 0 0 0 7 8 1 6 0 0 0 7 9 1 0 0 0 0 9 10 1 1 0 0 0 9 11 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 1 0 0 0 M END " An aldohexose that occurs naturally in the D-form in lactose, cerebrosides, gangliosides, and mucoproteins. Deficiency of galactosyl-1-phosphate uridyltransferase (GALACTOSE-1-PHOSPHATE URIDYL-TRANSFERASE DEFICIENCY DISEASE) causes an error in galactose metabolism called GALACTOSEMIA, resulting in elevations of galactose in the blood. f 0 6 0 0 0 0 1 NA 6 5 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6+/m1/s1 OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O 4 WQZGKKKJIJFFOK-PHYPRBDBSA-N 346 C6H12O6 180.156 1252 -2.18 0.82 6347-01-9 110.38 0 fructose 24 " -INDIGO-08151712092D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.2652 -2.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9796 -2.4161 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9796 -3.2411 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2652 -3.6536 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4493 -3.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4493 -2.4161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6941 -3.6536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6941 -2.0036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1638 -3.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8782 -3.2411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4493 -4.0661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2652 -4.4786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 3 7 1 6 0 0 0 2 8 1 6 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 5 11 1 0 0 0 0 4 12 1 1 0 0 0 M END " A monosaccharide in sweet fruits and honey that is soluble in water, alcohol, or ether. It is used as a preservative and an intravenous infusion in parenteral feeding. t 0 6 0 0 0 0 1 NA 6 5 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 OCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O 4 24 LKDRXBCSQODPBY-VRPWFDPXSA-N 5976 C29H29N3O3S 499.63 5568 5.08 -5.75 391920-32-4 87.4 1 lubabegron -begron " -INDIGO-07272214422D 36 39 0 0 1 0 0 0 0 0999 V2000 -2.6626 0.4614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2501 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8376 1.8904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9646 1.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6791 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6791 0.3509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3935 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1080 0.3509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8225 -0.0616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5369 0.3509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2514 -0.0616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9659 0.3509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9659 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2514 1.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5369 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8225 1.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1080 2.0009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1080 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3935 1.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5356 0.7634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8212 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1067 0.7634 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1067 -0.0616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6078 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3222 0.7634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 2.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4186 -0.5465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1637 -1.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3387 -1.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0837 -0.5465 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 10 15 4 0 0 0 0 15 16 1 0 0 0 0 16 17 3 0 0 0 0 8 18 4 0 0 0 0 18 19 4 0 0 0 0 5 19 4 0 0 0 0 2 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 1 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 26 31 4 0 0 0 0 31 32 1 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 32 36 4 0 0 0 0 M END " f 21 7 0 1 0 0 11 NA 6 2 InChI=1S/C29H29N3O3S/c1-29(2,17-21-11-13-24(14-12-21)35-28-22(18-30)7-5-15-31-28)32-19-23(33)20-34-26-9-4-3-8-25(26)27-10-6-16-36-27/h3-16,23,32-33H,17,19-20H2,1-2H3/t23-/m0/s1 CC(C)(CC1=CC=C(OC2=NC=CC=C2C#N)C=C1)NC[C@H](O)COC3=CC=CC=C3C4=CC=CS4 24 WIKLBKJBYSBYLL-QHCPKHFHSA-N 349 C7H8N4O2 180.167 2620 -0.03 -0.8 58-55-9 69.3 0 theophylline 53 -fylline " -INDIGO-08151712092D 13 14 0 0 0 0 0 0 0 0999 V2000 -0.3562 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 M END " "A plant genus of the family ASTERACEAE. The name ""prickly burweed"" is sometimes used but causes confusion with AMSINCKIA." f 3 2 2 0 0 2 0 NA 6 1 InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) CN1C2=C(N=CN2)C(=O)N(C)C1=O 12 38 ZFXYFBGIUFBOJW-UHFFFAOYSA-N OFP 350 C7H8N4O2 180.167 2618 -0.67 -1.27 83-67-0 67.23 0 theobromine " -INDIGO-08151712092D 13 14 0 0 0 0 0 0 0 0999 V2000 -0.6489 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6489 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0655 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3634 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0655 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7820 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0799 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3634 -2.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6489 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4944 -2.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4944 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6489 -4.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0778 -3.3819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 8 9 1 0 0 0 0 9 12 2 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 M END " 3,7-Dimethylxanthine. The principle alkaloid in Theobroma cacao (the cacao bean) and other plants. A xanthine alkaloid that is used as a bronchodilator and as a vasodilator. It has a weaker diuretic activity than THEOPHYLLINE and is also a less powerful stimulant of smooth muscle. It has practically no stimulant effect on the central nervous system. It was formerly used as a diuretic and in the treatment of angina pectoris and hypertension. (From Martindale, The Extra Pharmacopoeia, 30th ed, pp1318-9) f 3 2 2 0 0 2 0 NA 6 1 InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) CN1C=NC2=C1C(=O)NC(=O)N2C 12 YAPQBXQYLJRXSA-UHFFFAOYSA-N 352 C10H12O3 180.203 2307 3.04 -2.27 94-13-3 46.53 0 propylparaben " -INDIGO-08151712092D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.0020 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7129 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1468 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1468 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8617 -3.2140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 M END " f 6 3 1 0 0 1 4 NA 3 1 InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3 CCCOC(=O)C1=CC=C(O)C=C1 8 QELSKZZBTMNZEB-UHFFFAOYSA-N 5948 C23H30O6 402.487 5540 1.53 -4.39 69381-94-8 96.22 0 fenprostalene -prost- " -INDIGO-07272214422D 29 30 0 0 1 0 0 0 0 0999 V2000 -6.6284 -6.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9139 -5.7957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1995 -6.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1995 -7.0332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4850 -5.7957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7705 -6.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0561 -5.7957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3416 -6.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6271 -6.6207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9126 -6.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9126 -5.3832 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5801 -4.8983 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3647 -5.1533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3251 -4.1137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5001 -4.1137 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0152 -3.4463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2452 -4.8983 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5394 -5.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7109 -5.9602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4956 -6.2152 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1087 -5.6631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6671 -7.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4517 -7.2771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0648 -6.7251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8933 -5.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5064 -5.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2910 -5.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4625 -6.4280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8494 -6.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 11 10 1 6 0 0 0 11 12 1 0 0 0 0 12 13 1 6 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 6 0 0 0 15 17 1 0 0 0 0 11 17 1 0 0 0 0 17 18 1 1 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 6 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 24 29 4 0 0 0 0 M END " f 6 11 5 1 0 1 11 NA 6 3 InChI=1S/C23H30O6/c1-28-23(27)12-8-3-2-7-11-19-20(22(26)15-21(19)25)14-13-17(24)16-29-18-9-5-4-6-10-18/h3-7,9-10,13-14,17,19-22,24-26H,8,11-12,15-16H2,1H3/b14-13+/t2?,17-,19-,20-,21+,22-/m0/s1 COC(=O)CCC=C=CC[C@@H]1[C@H](O)C[C@H](O)[C@H]1\C=C\[C@H](O)COC2=CC=CC=C2 15 BYNHBQROLKAEDQ-CNDPCGPLSA-N 658 C11H13NO4 223.228 1693 0.89 -1.66 70-07-5 56.79 0 mephenoxalone " -INDIGO-08151712092D 16 17 0 0 0 0 0 0 0 0999 V2000 0.5671 -2.0144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1474 -2.4258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2815 -2.4258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8618 -2.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9960 -2.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2815 -3.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5937 -1.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6930 -2.0144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9960 -1.1894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7125 -2.4258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9960 -3.6644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2487 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9304 -1.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7104 -0.7759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7125 -3.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7145 -0.9867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 16 2 0 0 0 0 M END " minor descriptor (65-86); on-line & INDEX MEDICUS search OXAZOLES (66-86) t 6 4 1 0 0 1 4 NA 5 1 InChI=1S/C11H13NO4/c1-14-9-4-2-3-5-10(9)15-7-8-6-12-11(13)16-8/h2-5,8H,6-7H2,1H3,(H,12,13) COC1=C(OCC2CNC(=O)O2)C=CC=C1 12 ZMNSRFNUONFLSP-UHFFFAOYSA-N 5949 C10H15O3PS2 278.32 5541 3.94 -4.82 55-38-9 27.69 0 fenthion " -INDIGO-07272214422D 16 16 0 0 0 0 0 0 0 0999 V2000 -0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 1.7605 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 3.1895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 3.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 4 0 0 0 0 14 15 1 0 0 0 0 14 16 4 0 0 0 0 8 16 4 0 0 0 0 M END " Potent cholinesterase inhibitor used as an insecticide and acaricide f 6 4 0 0 0 0 5 NA 3 0 InChI=1S/C10H15O3PS2/c1-8-7-9(5-6-10(8)16-4)13-14(15,11-2)12-3/h5-7H,1-4H3 COP(=S)(OC)OC1=CC=C(SC)C(C)=C1 7 PNVJTZOFSHSLTO-UHFFFAOYSA-N 5950 C17H20O5S 336.4 5542 1.98 -4.51 189954-96-9 69.67 0 firocoxib -coxib " -INDIGO-07272214422D 23 25 0 0 0 0 0 0 0 0999 V2000 -3.6290 3.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7153 2.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5223 2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8903 2.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6353 1.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8507 1.1514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3028 0.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3028 0.0964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5883 -0.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5883 -1.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1758 -1.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0008 -1.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9702 1.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7548 1.1514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9264 0.3444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7110 0.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3241 0.6415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1526 1.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3679 1.7034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1087 0.3866 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.8933 0.1317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3636 1.1712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8538 -0.3980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 12 1 0 0 0 0 7 13 2 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 14 19 4 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 2 0 0 0 0 M END " A COX-2 inhibitor f 6 8 3 0 0 1 5 NA 5 0 InChI=1S/C17H20O5S/c1-17(2)14(12-6-8-13(9-7-12)23(3,19)20)15(16(18)22-17)21-10-11-4-5-11/h6-9,11H,4-5,10H2,1-3H3 CC1(C)OC(=O)C(OCC2CC2)=C1C3=CC=C(C=C3)S(C)(=O)=O 18 FULAPETWGIGNMT-UHFFFAOYSA-N 353 C10H16N2O 180.251 2381 1.42 -2.13 54187-04-1 33.62 0 rilmenidine -nidine " -INDIGO-08151712092D 13 15 0 0 0 0 0 0 0 0999 V2000 0.6101 -1.8632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1044 -1.4496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3247 -1.4496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6101 -2.6883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8190 -1.8632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1559 -1.4496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7403 -0.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0258 -3.4008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1945 -3.4008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4721 -1.3575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0872 -2.6330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1559 -1.8632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9184 -2.6330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 13 1 0 0 0 0 M END " Oxazole derivative that acts as an agonist for ALPHA-2 ADRENERGIC RECEPTORS and IMIDAZOLINE RECEPTORS. It is used in the treatment of HYPERTENSION. f 0 9 1 0 0 1 3 NA 3 1 InChI=1S/C10H16N2O/c1-2-7(1)9(8-3-4-8)12-10-11-5-6-13-10/h7-9H,1-6H2,(H,11,12) C1CC1C(NC1=NCCO1)C1CC1 12 CQXADFVORZEARL-UHFFFAOYSA-N 354 C9H12N2S 180.27 2314 2.26 -2.79 14222-60-7 38.91 0 protionamide " -INDIGO-08151712092D 12 12 0 0 0 0 0 0 0 0999 V2000 1.0721 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -1.1478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -3.2101 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 M END " Antitubercular agent similar in action and side effects to ETHIONAMIDE. It is used mostly in combination with other agents. f 5 3 1 0 0 1 3 NA 2 1 InChI=1S/C9H12N2S/c1-2-3-8-6-7(9(10)12)4-5-11-8/h4-6H,2-3H2,1H3,(H2,10,12) CCCC1=CC(=CC=N1)C(N)=S 7 VRDIULHPQTYCLN-UHFFFAOYSA-N 560 C11H17NO3 211.261 2388 0.15 -1.56 51-31-0 72.72 0 levisoprenaline -prenaline " -INDIGO-08151712092D 15 15 0 0 1 0 0 0 0 0999 V2000 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 6 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 8 15 1 0 0 0 0 M END " f 6 5 0 0 0 0 4 NA 4 4 InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3/t11-/m0/s1 CC(C)NC[C@H](O)C1=CC=C(O)C(O)=C1 6 JWZZKOKVBUJMES-NSHDSACASA-N 532 C10H13N3O2 207.233 1346 0.71 -2.19 2165-19-7 80.36 0 guanoxan -oxan " -INDIGO-08151712092D 15 16 0 0 0 0 0 0 0 0999 V2000 -0.7145 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 6 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 6 15 1 0 0 0 0 M END " was MH 1976-92 (see under GUANIDINES 1976-90); use GUANIDINES to search GUANOXAN 1976-92; antihypertensive agent similar in its mechanism of action to guanethidine; may cause liver damage t 6 3 1 0 0 1 2 NA 5 3 InChI=1S/C10H13N3O2/c11-10(12)13-5-7-6-14-8-3-1-2-4-9(8)15-7/h1-4,7H,5-6H2,(H4,11,12,13) NC(=N)NCC1COC2=CC=CC=C2O1 12 HIUVKVDQFXDZHU-UHFFFAOYSA-N 356 C9H11NO3 181.191 2786 -2.22 -1.37 60-18-4 83.55 0 tyrosine 55 " -INDIGO-08151712092D 13 13 0 0 0 0 0 0 0 0999 V2000 0.3583 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.9735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3562 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5017 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5017 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 1 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 M END " A non-essential amino acid. In animals it is synthesized from PHENYLALANINE. It is also the precursor of EPINEPHRINE; THYROID HORMONES; and melanin. f 6 2 1 0 0 1 3 NA 4 3 InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 N[C@@H](CC1=CC=C(O)C=C1)C(O)=O 7 22 OUYCCCASQSFEME-QMMMGPOBSA-N OFM 357 C9H11NO3 181.191 2485 0.24 -1.49 94-35-9 72.55 0 styramate " -INDIGO-08151712092D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.3583 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -2.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 M END " t 6 2 1 0 0 1 4 NA 4 2 InChI=1S/C9H11NO3/c10-9(12)13-6-8(11)7-4-2-1-3-5-7/h1-5,8,11H,6H2,(H2,10,12) NC(=O)OCC(O)C1=CC=CC=C1 8 OCSOHUROTFFTFO-UHFFFAOYSA-N 358 C9H11NO3 181.191 96 0.32 -1.32 99-45-6 69.56 0 adrenalone " -INDIGO-08151712092D 13 13 0 0 0 0 0 0 0 0999 V2000 0.3564 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7863 -1.5630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5012 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -1.5630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -3.2140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 M END " f 6 2 1 0 0 1 3 NA 4 3 InChI=1S/C9H11NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,10-12H,5H2,1H3 CNCC(=O)C1=CC(O)=C(O)C=C1 7 PZMVOUYYNKPMSI-UHFFFAOYSA-N 5951 C12H14Cl2FNO4S 358.21 5543 -0.22 -3.21 73231-34-2 83.47 0 florfenicol " -INDIGO-07272214422D 21 21 0 0 1 0 0 0 0 0999 V2000 -4.8395 0.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0145 0.6336 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0145 -0.1914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0145 1.4586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1895 0.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7770 1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9520 1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5395 0.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9520 -0.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7770 -0.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6336 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3020 -0.0809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 1.3480 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 2.7770 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 1.3480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9355 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 2.7770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1730 2.7770 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1730 1.3480 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 8 11 1 0 0 0 0 11 12 1 6 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 1 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 M END " f 6 5 1 0 3 1 6 NA 5 2 InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18)/t9-,10-/m1/s1 CS(=O)(=O)C1=CC=C(C=C1)[C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl 9 AYIRNRDRBQJXIF-NXEZZACHSA-N 359 C5H11NO4S 181.21 38 -2.46 -0.98 77337-76-9 83.47 0 acamprosate 10 " -INDIGO-08151712092D 11 10 0 0 0 0 0 0 0 0999 V2000 -1.3184 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 2 0 0 0 0 M END " The mechanism of action of acamprosate in maintenance of alcohol abstinence is not completely understood. Chronic alcohol exposure is hypothesized to alter the normal balance between neuronal excitation and inhibition. In vitro and in vivo studies in animals have provided evidence to suggest acamprosate may interact with glutamate and GABA neurotransmitter systems centrally, and has led to the hypothesis that acamprosate restores this balance. f 0 4 1 0 0 1 4 NA 5 2 InChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10) CC(=O)NCCCS(O)(=O)=O 4 10 AFCGFAGUEYAMAO-UHFFFAOYSA-N OFP 360 C9H13N2O2 181.214 2330 -4.26 -2.32 155-97-5 33.42 0 pyridostigmine 27 -stigmine " -INDIGO-08151712092D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 M CHG 1 9 1 M END " A cholinesterase inhibitor with a slightly longer duration of action than NEOSTIGMINE. It is used in the treatment of myasthenia gravis and to reverse the actions of muscle relaxants. f 5 3 1 0 0 1 2 NA 4 0 InChI=1S/C9H13N2O2/c1-10(2)9(12)13-8-5-4-6-11(3)7-8/h4-7H,1-3H3/q+1 CN(C)C(=O)OC1=C[N+](C)=CC=C1 9 25 RVOLLAQWKVFTGE-UHFFFAOYSA-N OFP 361 C10H15NO2 181.235 3286 0.22 -1.17 365-26-4 52.49 0 oxilofrine -frine " -INDIGO-08151712092D 15 15 0 0 0 0 0 0 0 0999 V2000 -3.2705 -1.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9850 -2.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9850 -3.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2705 -3.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5561 -3.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5561 -2.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6995 -3.4473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8416 -1.7973 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1271 -2.2098 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4127 -1.7973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3018 -2.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7146 -2.9243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5396 -2.9243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4291 -1.0828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2541 -1.0828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 1 0 0 0 9 13 1 6 0 0 0 8 14 1 1 0 0 0 8 15 1 6 0 0 0 M END " f 6 4 0 0 0 0 3 NA 3 3 InChI=1S/C10H15NO2/c1-7(11-2)10(13)8-3-5-9(12)6-4-8/h3-7,10-13H,1-2H3/t7-,10-/m0/s1 CN[C@@H](C)[C@H](O)C1=CC=C(O)C=C1 6 OXFGTKPPFSCSMA-XVKPBYJWSA-N 362 C10H15NO2 181.235 1367 1.9 -3.48 358-52-1 52.32 0 hexapropymate " -INDIGO-08151712092D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.5534 -2.0280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9659 -2.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3771 -2.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3784 -3.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2033 -2.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2021 -3.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6158 -2.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5534 -3.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9659 -4.1714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3784 -4.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2716 -2.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6841 -1.3135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6841 -2.7424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 3 0 0 0 0 1 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END " f 0 7 1 2 0 1 3 NA 3 1 InChI=1S/C10H15NO2/c1-2-6-10(13-9(11)12)7-4-3-5-8-10/h1H,3-8H2,(H2,11,12) NC(=O)OC1(CC#C)CCCCC1 7 MIRHIEAGDGUXKL-UHFFFAOYSA-N 5977 C17H8Cl2F8N2O3 511.15 5569 6.48 -5.57 103055-07-8 67.43 2 lufenuron " -INDIGO-07272214422D 32 33 0 0 0 0 0 0 0 0999 V2000 -3.5724 -2.8875 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -1.2375 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6993 -2.3645 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.8743 -0.9355 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4454 -2.3645 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2704 -0.9355 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 13 15 4 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 4 0 0 0 0 23 24 1 0 0 0 0 23 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 22 28 4 0 0 0 0 28 29 1 0 0 0 0 15 30 4 0 0 0 0 30 31 4 0 0 0 0 11 31 4 0 0 0 0 31 32 1 0 0 0 0 M END " f 12 3 2 0 10 2 6 NA 5 2 InChI=1S/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)14(22)16(23,24)25)7(19)4-10(6)28-15(31)29-13(30)12-8(20)2-1-3-9(12)21/h1-5,14H,(H2,28,29,30,31) FC(C(F)(F)F)C(F)(F)OC1=CC(Cl)=C(NC(=O)NC(=O)C2=C(F)C=CC=C2F)C=C1Cl 14 PWPJGUXAGUPAHP-UHFFFAOYSA-N 363 C10H15NO2 181.235 1101 0.44 -1.12 709-55-7 52.49 0 etilefrine -frine " -INDIGO-08151712092D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.0020 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7129 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.5630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1468 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8617 -1.5630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1468 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 M END " A phenylephrine-related beta-1 adrenergic and alpha adrenergic agonist used as a cardiotonic and antihypotensive agent. t 6 4 0 0 0 0 4 NA 3 3 InChI=1S/C10H15NO2/c1-2-11-7-10(13)8-4-3-5-9(12)6-8/h3-6,10-13H,2,7H2,1H3 CCNCC(O)C1=CC(O)=CC=C1 6 SQVIAVUSQAWMKL-UHFFFAOYSA-N 364 C4H4F6O 182.065 3241 1.78 -1.93 333-36-8 9.23 0 flurotyl " -INDIGO-08151712092D 11 10 0 0 0 0 0 0 0 0999 V2000 -1.3184 -2.8875 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1914 -3.1895 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0164 -1.7605 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 M END " A convulsant primarily used in experimental animals. It was formerly used to induce convulsions as a alternative to electroshock therapy. f 0 4 0 0 6 0 4 NA 1 0 InChI=1S/C4H4F6O/c5-3(6,7)1-11-2-4(8,9)10/h1-2H2 FC(F)(F)COCC(F)(F)F 0 KGPPDNUWZNWPSI-UHFFFAOYSA-N 365 C6H12F2N2O2 182.171 990 -1.84 -0.56 70052-12-9 89.34 0 eflornithine " -INDIGO-08151712092D 12 11 0 0 0 0 0 0 0 0999 V2000 -0.7149 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -1.9747 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -0.7374 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -3.2140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 M END " An inhibitor of ORNITHINE DECARBOXYLASE, the rate limiting enzyme of the polyamine biosynthetic pathway. t 0 5 1 0 2 1 5 NA 4 3 InChI=1S/C6H12F2N2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-10H2,(H,11,12) NCCCC(N)(C(F)F)C(O)=O 1 VLCYCQAOQCDTCN-UHFFFAOYSA-N OFM 366 C6H14O6 182.172 2462 -2.05 0.1 50-70-4 121.38 1 sorbitol 9 " -INDIGO-08151712092D 12 11 0 0 0 0 0 0 0 0999 V2000 -0.3564 -1.5630 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3585 -1.9747 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0713 -1.9747 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3564 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -1.5630 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3585 -2.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -2.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7883 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -1.5630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 5 2 1 0 0 0 0 2 6 1 1 0 0 0 3 7 1 0 0 0 0 3 8 1 1 0 0 0 5 9 1 0 0 0 0 5 10 1 6 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 M END " A polyhydric alcohol with about half the sweetness of sucrose. Sorbitol occurs naturally and is also produced synthetically from glucose. It was formerly used as a diuretic and may still be used as a laxative and in irrigating solutions for some surgical procedures. It is also used in many manufacturing processes, as a pharmaceutical aid, and in several research applications. f 0 6 0 0 0 0 5 NA 6 6 InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1 OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO 0 9 FBPFZTCFMRRESA-JGWLITMVSA-N OFP 5952 C24H30F2O6 452.495 5544 2.37 -4.18 2823-42-9 100.9 0 flumetasone acetate -metasone " -INDIGO-07272214422D 32 35 0 0 1 0 0 0 0 0999 V2000 2.0630 -1.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8390 -1.6970 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5218 -1.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1731 -1.7404 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9853 -1.5952 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2655 -0.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0777 -0.6740 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3580 0.1019 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6095 -1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4216 -1.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9534 -1.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7655 -1.6450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6731 -2.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8610 -2.7114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3292 -2.0807 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0489 -2.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5171 -2.2259 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5766 -3.0487 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2368 -3.0018 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7686 -3.6325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4247 -3.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8928 -2.5163 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5330 -3.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0683 -2.4895 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9469 -3.3055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3074 -2.8084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2031 -3.6268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6508 -2.3089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8899 -2.6277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2333 -2.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5276 -2.4471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3376 -1.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 4 3 1 1 0 0 0 4 5 1 0 0 0 0 5 6 1 6 0 0 0 6 7 1 0 0 0 0 7 8 1 6 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 9 15 1 0 0 0 0 15 16 1 1 0 0 0 15 17 1 0 0 0 0 5 17 1 0 0 0 0 17 18 1 6 0 0 0 17 19 1 0 0 0 0 19 20 1 1 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 4 22 1 0 0 0 0 22 23 1 1 0 0 0 22 24 1 0 0 0 0 2 24 1 0 0 0 0 24 25 1 6 0 0 0 24 26 1 1 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 M END " f 0 17 7 0 2 3 4 NA 6 2 InChI=1S/C24H30F2O6/c1-12-7-15-16-9-18(25)17-8-14(28)5-6-21(17,3)23(16,26)19(29)10-22(15,4)24(12,31)20(30)11-32-13(2)27/h5-6,8,12,15-16,18-19,29,31H,7,9-11H2,1-4H3/t12-,15+,16+,18+,19+,21+,22+,23+,24+/m1/s1 C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C 25 ISSQQUKLQJHHOR-OSNGSNEUSA-N 367 C6H14O6 182.172 935 -2.05 0.1 69-65-8 121.38 1 mannitol 70 " -INDIGO-08151712092D 12 11 0 0 1 0 0 0 0 0999 V2000 1.0461 1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 1.4289 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4750 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 1.8414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1895 2.6664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 1.4289 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9039 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 1.8414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6184 2.6664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0474 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 6 0 0 0 3 5 1 0 0 0 0 5 6 1 1 0 0 0 5 7 1 0 0 0 0 7 8 1 1 0 0 0 7 9 1 0 0 0 0 9 10 1 6 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 M END " A diuretic and renal diagnostic aid related to sorbitol. It has little significant energy value as it is largely eliminated from the body before any metabolism can take place. It can be used to treat oliguria associated with kidney failure or other manifestations of inadequate renal function and has been used for determination of glomerular filtration rate. Mannitol is also commonly used as a research tool in cell biological studies, usually to control osmolarity. f 0 6 0 0 0 0 5 NA 6 6 InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1 OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO 0 66 FBPFZTCFMRRESA-KVTDHHQDSA-N OFP 5465 5364 1373715-00-4 luspatercept 2 -tercept Luspatercept-aamt is a receptor fusion protein consisting of a modified extracellular domain of the human activin receptor type IIB linked to a human IgG1 Fc domain with a calculated molecular mass of approximately 76 kD. Luspatercept is produced in Chinese hamster ovary cells by recombinant DNA technology. It binds several endogenous TGF-beta superfamily ligands, thereby diminishing Smad2/3 signaling. Luspatercept-aamt promoted erythroid maturation through differentiation of late-stage erythroid precursors (normoblasts) in mice. In a model of beta-thalassemia, luspatercept-aamt decreased abnormally elevated Smad2/3 signaling and improved hematology parameters associated with ineffective erythropoiesis in mice. f NA 1 368 C9H10O4 182.175 3269 1.45 -1.68 87-28-5 66.76 0 glycol salicylate 2 " -INDIGO-08151712092D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.3585 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5011 -1.5629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 M END " component of Piadar; topical ointment of the above including 1% methanol in base f 6 2 1 0 0 1 4 NA 4 2 InChI=1S/C9H10O4/c10-5-6-13-9(12)7-3-1-2-4-8(7)11/h1-4,10-11H,5-6H2 OCCOC(=O)C1=C(O)C=CC=C1 8 2 LVYLCBNXHHHPSB-UHFFFAOYSA-N 369 C9H10O4 182.175 1180 1.32 -1.59 2295-58-1 77.76 0 flopropione " -INDIGO-08151712092D 13 13 0 0 0 0 0 0 0 0999 V2000 0.7124 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 9 12 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 M END " f 6 2 1 0 0 1 2 NA 4 3 InChI=1S/C9H10O4/c1-2-6(11)9-7(12)3-5(10)4-8(9)13/h3-4,10,12-13H,2H2,1H3 CCC(=O)C1=C(O)C=C(O)C=C1O 7 PTHLEKANMPKYDB-UHFFFAOYSA-N 370 C6H10N6O 182.187 773 0.47 -2.12 4342-03-4 99.73 0 dacarbazine 4 " -INDIGO-08151712092D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.8612 3.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1467 3.1768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 3.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1467 2.3518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 1.9393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2352 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9803 -0.1553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1553 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0997 0.6294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0198 0.8843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1913 1.6913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6329 0.3323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END " An antineoplastic agent. It has significant activity against melanomas. (from Martindale, The Extra Pharmacopoeia, 31st ed, p564) f 3 2 1 0 0 1 3 NA 7 2 InChI=1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3H,1-2H3,(H2,7,13)(H,8,9)/b11-10+ CN(C)\N=N\C1=C(NC=N1)C(N)=O 8 3 FDKXTQMXEQVLRF-ZHACJKMWSA-N OFP 371 C10H14O3 182.219 1691 0.86 -0.94 59-47-2 49.69 0 mephenesin " -INDIGO-08151712092D 13 13 0 0 0 0 0 0 0 0999 V2000 1.1541 -2.0378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4397 -2.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4378 -3.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2767 -2.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1531 -3.6860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2767 -3.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9912 -2.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9893 -3.2753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8686 -2.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5831 -2.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2976 -2.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5831 -1.2128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0120 -2.0378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 1 9 1 0 0 0 0 10 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 M END " A centrally acting muscle relaxant with a short duration of action. t 6 4 0 0 0 0 4 NA 3 2 InChI=1S/C10H14O3/c1-8-4-2-3-5-10(8)13-7-9(12)6-11/h2-5,9,11-12H,6-7H2,1H3 CC1=C(OCC(O)CO)C=CC=C1 6 JWDYCNIAQWPBHD-UHFFFAOYSA-N 372 C4H6O4S2 182.21 2486 -1.48 -1.87 304-55-2 74.6 0 succimer 1 " -INDIGO-08151712092D 10 9 0 0 0 0 0 0 0 0999 V2000 -0.3564 -1.9747 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3585 -1.5630 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0713 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -2.8002 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.7374 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7883 -1.5630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -2.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 6 0 0 0 2 5 1 0 0 0 0 2 6 1 1 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 M END " A mercaptodicarboxylic acid used as an antidote to heavy metal poisoning because it forms strong chelates with them. f 0 2 2 0 0 2 3 NA 4 2 InChI=1S/C4H6O4S2/c5-3(6)1(9)2(10)4(7)8/h1-2,9-10H,(H,5,6)(H,7,8)/t1-,2+ OC(=O)[C@@H](S)[C@@H](S)C(O)=O 2 1 ACTRVOBWPAIOHC-XIXRPRMCSA-N OFP 373 C9H18N4 182.271 3454 0.66 -2.18 1463-28-1 65.14 0 guanacline guan- " -INDIGO-08151712092D 13 13 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 12 2 0 0 0 0 12 13 1 0 0 0 0 M END " f 0 6 3 0 0 1 3 NA 4 3 InChI=1S/C9H18N4/c1-8-2-5-13(6-3-8)7-4-12-9(10)11/h2H,3-7H2,1H3,(H4,10,11,12) CC1=CCN(CCNC(N)=N)CC1 7 WQVAYGCXSJMPRT-UHFFFAOYSA-N 375 C9H13NO3 183.207 1028 -0.68 -0.99 51-43-4 72.72 0 epinephrine 213 -frine " -INDIGO-08151712092D 13 13 0 0 1 0 0 0 0 0999 V2000 -0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 6 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 6 13 1 0 0 0 0 M END " The active sympathomimetic hormone from the ADRENAL MEDULLA. It stimulates both the alpha- and beta- adrenergic systems, causes systemic VASOCONSTRICTION and gastrointestinal relaxation, stimulates the HEART, and dilates BRONCHI and cerebral vessels. It is used in ASTHMA and CARDIAC FAILURE and to delay absorption of local ANESTHETICS. f 6 3 0 0 0 0 3 NA 4 4 InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1 CNC[C@H](O)C1=CC=C(O)C(O)=C1 6 159 UCTWMZQNUQWSLP-VIFPVBQESA-N OFP 5953 C14H11F3N2O2 296.249 5545 5.27 -3.87 38677-85-9 62.22 0 flunixin -nixin " -INDIGO-07272214422D 21 22 0 0 0 0 0 0 0 0999 V2000 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -0.5230 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -1.9520 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 3 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 2 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 M END " f 11 2 1 0 3 1 4 NA 4 2 InChI=1S/C14H11F3N2O2/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h2-7H,1H3,(H,18,19)(H,20,21) CC1=C(NC2=C(C=CC=N2)C(O)=O)C=CC=C1C(F)(F)F 13 NOOCSNJCXJYGPE-UHFFFAOYSA-N 376 C10H17NO2 183.251 1774 1.78 -1.21 125-64-4 46.17 0 methyprylon " -INDIGO-08151712092D 14 14 0 0 0 0 0 0 0 0999 V2000 -2.4161 2.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1305 1.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1305 0.7661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4161 0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7016 0.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7016 1.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9871 1.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7016 -0.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9871 -0.4715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2727 0.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4161 -0.4714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9871 2.0036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8286 2.7181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0036 2.7181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 7 5 1 0 0 0 0 5 8 1 0 0 0 0 4 11 2 0 0 0 0 6 12 2 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 M END " t 0 8 2 0 0 2 2 NA 3 1 InChI=1S/C10H17NO2/c1-4-10(5-2)8(12)7(3)6-11-9(10)13/h7H,4-6H2,1-3H3,(H,11,13) CCC1(CC)C(=O)NCC(C)C1=O 7 SIDLZWOQUZRBRU-UHFFFAOYSA-N OFM 377 C10H14ClN 183.68 715 2.85 -3.24 10389-73-8 26.02 0 clortermine -orex " -INDIGO-08151712092D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.1473 1.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8618 0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8618 0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1473 -0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5671 0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5671 0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2816 -0.3241 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2816 1.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9961 0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7106 1.3259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9961 0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7106 0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 M END " f 6 4 0 0 1 0 2 NA 1 1 InChI=1S/C10H14ClN/c1-10(2,12)7-8-5-3-4-6-9(8)11/h3-6H,7,12H2,1-2H3 CC(C)(N)CC1=CC=CC=C1Cl 6 HXCXASJHZQXCKK-UHFFFAOYSA-N 378 C10H14ClN 183.68 618 2.85 -3.24 461-78-9 26.02 0 chlorphentermine -orex " -INDIGO-08151712092D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 1.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 3.1895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 M END " A sympathomimetic agent that was formerly used as an anorectic. It has properties similar to those of DEXTROAMPHETAMINE. It has been implicated in lipid storage disorders and pulmonary hypertension. (From Martindale, The Extra Pharmacopoeia, 30th ed, p1223) f 6 4 0 0 1 0 2 NA 1 1 InChI=1S/C10H14ClN/c1-10(2,12)7-8-3-5-9(11)6-4-8/h3-6H,7,12H2,1-2H3 CC(C)(N)CC1=CC=C(Cl)C=C1 6 ZCKAMNXUHHNZLN-UHFFFAOYSA-N OFM 379 C6H14FO3P 184.147 1494 1.01 -1.43 55-91-4 35.53 0 fluostigmine " -INDIGO-08151712092D 11 10 0 0 0 0 0 0 0 0999 V2000 0.4125 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 2.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 1.4289 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 1.0164 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 M END " A di-isopropyl-fluorophosphate which is an irreversible cholinesterase inhibitor used to investigate the NERVOUS SYSTEM. f 0 6 0 0 1 0 4 NA 3 0 InChI=1S/C6H14FO3P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3 CC(C)OP(F)(=O)OC(C)C 3 MUCZHBLJLSDCSD-UHFFFAOYSA-N OFM 380 C5H14NO4P 183.144 2155 -4.76 -1.39 107-73-3 69.59 0 phosphorylcholine " -INDIGO-08151712092D 11 10 0 0 0 0 0 0 0 0999 V2000 -1.3184 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1914 -3.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0164 -1.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 M CHG 2 2 1 10 -1 M END " Calcium and magnesium salts used therapeutically in hepatobiliary dysfunction. f 0 5 0 0 0 0 4 NA 5 1 InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9) C[N+](C)(C)CCOP(O)([O-])=O 2 YHHSONZFOIEMCP-UHFFFAOYSA-N OFP 381 C8H12N2O3 184.195 289 0.66 -1.76 57-44-3 75.27 0 barbital barb- " -INDIGO-08151712092D 13 13 0 0 0 0 0 0 0 0999 V2000 -1.0727 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 M END " A long-acting barbiturate that depresses most metabolic processes at high doses. It is used as a hypnotic and sedative and may induce dependence. Barbital is also used in veterinary practice for central nervous system depression. f 0 5 3 0 0 3 2 NA 5 2 InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13) CCC1(CC)C(=O)NC(=O)NC1=O 9 FTOAOBMCPZCFFF-UHFFFAOYSA-N 382 C5H12N8 184.207 3362 -2.58 -2.77 459-86-9 148.52 1 mitoguazone mito- " -INDIGO-08151712092D 13 12 0 0 0 0 0 0 0 0999 V2000 -0.7120 -2.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.1600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -2.4408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4260 -2.4408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4260 -0.7488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7161 -2.0275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1482 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4301 -2.4408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1482 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8602 -0.7365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1441 -2.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1441 -1.2030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8582 -2.4408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 M END " Antineoplastic agent effective against myelogenous leukemia in experimental animals. Also acts as an inhibitor of animal S-adenosylmethionine decarboxylase. f 0 1 4 0 0 4 3 NA 8 6 InChI=1S/C5H12N8/c1-3(11-13-5(8)9)2-10-12-4(6)7/h2H,1H3,(H4,6,7,12)(H4,8,9,13)/b10-2+,11-3+ C\C(\C=N\NC(N)=N)=N/NC(N)=N 6 MXWHMTNPTTVWDM-NXOFHUPFSA-N 5954 C23H29F3O6 458.474 5546 2.71 -4.45 40666-16-8 107.22 0 fluprostenol -prost " -INDIGO-07272214422D 32 33 0 0 1 0 0 0 0 0999 V2000 -3.6344 -8.2601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2475 -7.7081 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0321 -7.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2036 -8.7700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9883 -9.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1598 -9.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9444 -10.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5575 -9.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3860 -8.7278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6014 -8.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1159 -10.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2875 -11.7008 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.3090 -11.0653 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.9229 -10.7223 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0760 -6.9011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2913 -6.6461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1198 -5.8392 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6718 -5.2261 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4923 -5.3123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2593 -4.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4524 -4.6831 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8393 -4.1311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3661 -5.5036 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6517 -5.9161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6517 -6.7411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9372 -7.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2227 -6.7411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4917 -7.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2062 -6.7411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9207 -7.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6352 -6.7411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9207 -7.9786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 2 0 0 0 0 17 16 1 1 0 0 0 17 18 1 0 0 0 0 18 19 1 6 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 6 0 0 0 21 23 1 0 0 0 0 17 23 1 0 0 0 0 23 24 1 6 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 M END " Synthetic prostaglandin alpha analog used as an abortifacient f 6 12 5 0 3 1 12 NA 6 4 InChI=1S/C23H29F3O6/c24-23(25,26)15-6-5-7-17(12-15)32-14-16(27)10-11-19-18(20(28)13-21(19)29)8-3-1-2-4-9-22(30)31/h1,3,5-7,10-12,16,18-21,27-29H,2,4,8-9,13-14H2,(H,30,31)/b3-1-,11-10+/t16-,18-,19-,20+,21-/m1/s1 O[C@@H](COC1=CC(=CC=C1)C(F)(F)F)\C=C\[C@H]2[C@H](O)C[C@H](O)[C@@H]2C\C=C/CCCC(O)=O 14 WWSWYXNVCBLWNZ-QIZQQNKQSA-N 5955 C22H17Cl2F6N3O3 556.29 5547 4.89 -5.88 864731-61-3 79.79 2 fluralaner -laner " -INDIGO-07272214422D 36 38 0 0 0 0 0 0 0 0999 V2000 -1.9758 -5.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9758 -5.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2614 -6.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2614 -7.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9758 -7.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6903 -7.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6903 -6.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4048 -7.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4910 -8.3740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2980 -8.5456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7105 -7.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1584 -7.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4676 -8.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5624 -8.9783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3196 -9.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4144 -10.1255 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.9819 -8.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8871 -7.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5494 -7.5026 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.1299 -7.6669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3830 -7.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0554 -6.8753 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.9050 -6.6807 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.2079 -7.3618 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5469 -5.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5469 -5.0786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1676 -6.3161 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8821 -5.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5965 -6.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5965 -7.1411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3110 -5.9036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0255 -6.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7399 -5.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4544 -5.4911 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1524 -6.6180 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3274 -5.1891 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 15 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 1 0 0 0 0 18 20 4 0 0 0 0 13 20 4 0 0 0 0 11 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 3 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 M END " f 12 7 3 0 8 3 8 NA 6 2 InChI=1S/C22H17Cl2F6N3O3/c1-11-4-12(2-3-16(11)19(35)31-9-18(34)32-10-21(25,26)27)17-8-20(36-33-17,22(28,29)30)13-5-14(23)7-15(24)6-13/h2-7H,8-10H2,1H3,(H,31,35)(H,32,34) CC1=C(C=CC(=C1)C2=NOC(C2)(C3=CC(Cl)=CC(Cl)=C3)C(F)(F)F)C(=O)NCC(=O)NCC(F)(F)F 20 MLBZKOGAMRTSKP-UHFFFAOYSA-N 4729 4956 216974-75-3 bevacizumab 6 -zumab An anti-VEGF humanized murine monoclonal antibody. It inhibits VEGF RECEPTORS and helps to prevent PATHOLOGIC ANGIOGENESIS. f NA 3 384 C9H16N2O2 184.239 3678 1.31 -1.39 528-92-7 72.19 0 apronal " -INDIGO-08151712092D 13 12 0 0 0 0 0 0 0 0999 V2000 -0.3564 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -3.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -3.8859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -3.8859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -3.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7883 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7883 -3.8859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -2.6487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 7 11 2 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 M END " f 0 5 4 0 0 2 4 NA 4 2 InChI=1S/C9H16N2O2/c1-4-5-7(6(2)3)8(12)11-9(10)13/h4,6-7H,1,5H2,2-3H3,(H3,10,11,12,13) CC(C)C(CC=C)C(=O)NC(N)=O 5 KSUUMAWCGDNLFK-UHFFFAOYSA-N 385 C11H20O2 184.279 3446 4.08 -3.99 112-38-9 37.3 0 undecylenic acid 105 " -INDIGO-08151712092D 13 12 0 0 0 0 0 0 0 0999 V2000 -0.3585 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7863 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5012 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9330 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9310 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 2 0 0 0 0 M END " a fatty acid with a terminal double bond f 0 8 3 0 0 1 9 NA 2 1 InChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2H,1,3-10H2,(H,12,13) OC(=O)CCCCCCCCC=C 2 103 FRPZMMHWLSIFAZ-UHFFFAOYSA-N 386 C9H20N4 184.287 3455 0.96 -2.28 32059-15-7 73.93 0 guanazodine guan- " -INDIGO-08151712092D 13 13 0 0 0 0 0 0 0 0999 V2000 0.2825 -2.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9968 -2.1451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4319 -2.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7112 -2.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0173 -2.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4319 -1.3202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7112 -3.3835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4256 -2.1451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8422 -2.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0173 -0.7369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4256 -2.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8422 -0.7369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4256 -1.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 13 1 0 0 0 0 M END " synonyms EGYT-739 & Sanegyt (Sanegit) refers to sulfate; RN given refers to parent cpd; structure t 0 8 1 0 0 1 2 NA 4 4 InChI=1S/C9H20N4/c10-9(11)13-7-8-5-3-1-2-4-6-12-8/h8,12H,1-7H2,(H4,10,11,13) NC(=N)NCC1CCCCCCN1 6 ZCVAIGPGEINFCX-UHFFFAOYSA-N 387 C3H2ClF5O 184.49 1493 1.95 -1.72 26675-46-7 9.23 0 isoflurane 6 -flurane " -INDIGO-08151712092D 10 9 0 0 0 0 0 0 0 0999 V2000 0.3585 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.7374 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7883 -1.5630 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4851 -2.6896 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6596 -2.6896 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -1.9747 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -0.7374 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 M END " A stable, non-explosive inhalation anesthetic, relatively free from significant side effects. f 0 3 0 0 6 0 3 NA 1 0 InChI=1S/C3H2ClF5O/c4-1(3(7,8)9)10-2(5)6/h1-2H FC(F)OC(Cl)C(F)(F)F 0 6 PIWKPBJCKXDKJR-UHFFFAOYSA-N OFP 5962 C14H14Cl3O6P 415.58 5554 2.67 -4.3 321-55-1 71.06 0 haloxon -fos " -INDIGO-07272214422D 24 25 0 0 0 0 0 0 0 0999 V2000 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.5888 -1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4138 0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2388 0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6513 1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4763 1.0164 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 10 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 2 24 1 0 0 0 0 8 24 4 0 0 0 0 M END " f 6 5 3 0 3 1 8 NA 6 0 InChI=1S/C14H14Cl3O6P/c1-9-11-3-2-10(8-12(11)22-14(18)13(9)17)23-24(19,20-6-4-15)21-7-5-16/h2-3,8H,4-7H2,1H3 CC1=C(Cl)C(=O)OC2=CC(OP(=O)(OCCCl)OCCCl)=CC=C12 14 KULDXINYXFTXMO-UHFFFAOYSA-N 388 C3H2ClF5O 184.49 1009 2.46 -1.67 13838-16-9 9.23 0 enflurane -flurane " -INDIGO-08151712092D 10 9 0 0 0 0 0 0 0 0999 V2000 0.3564 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7682 -0.8460 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0574 -0.8460 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.5629 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -2.8002 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -1.9747 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -0.7374 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 M END " An extremely stable inhalation anesthetic that allows rapid adjustments of anesthesia depth with little change in pulse or respiratory rate. f 0 3 0 0 6 0 3 NA 1 0 InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H FC(F)OC(F)(F)C(F)Cl 0 JPGQOUSTVILISH-UHFFFAOYSA-N OFM 5980 C17H19FN4O4 362.361 5572 0.66 -2.14 115550-35-1 76.56 0 marbofloxacin -oxacin " -INDIGO-07272214422D 26 29 0 0 0 0 0 0 0 0999 V2000 -1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 16 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 8 24 4 0 0 0 0 24 25 1 0 0 0 0 22 26 4 0 0 0 0 9 26 4 0 0 0 0 14 26 1 0 0 0 0 M END " Fluoroquinolone carboxylic acid derivative f 6 7 4 0 1 2 2 NA 8 1 InChI=1S/C17H19FN4O4/c1-19-3-5-21(6-4-19)14-12(18)7-10-13-16(14)26-9-20(2)22(13)8-11(15(10)23)17(24)25/h7-8H,3-6,9H2,1-2H3,(H,24,25) CN1CCN(CC1)C2=C3OCN(C)N4C=C(C(O)=O)C(=O)C(C=C2F)=C34 24 BPFYOAJNDMUVBL-UHFFFAOYSA-N 5956 C40H76N2O12 777.05 5548 2.94 -3.42 145435-72-9 180.08 2 gamithromycin -mycin " -INDIGO-07272214422D 56 58 0 0 1 0 0 0 0 0999 V2000 -0.7743 0.8927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5073 0.5142 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2218 0.1017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2218 -0.7233 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1524 -0.8589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5026 -1.7035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3423 -2.5949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5073 -1.1358 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2797 -2.0853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7929 -0.7233 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0183 -1.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7929 0.1017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4261 1.3765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2218 1.7517 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6122 1.0249 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2600 0.3115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4241 1.1716 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1239 0.6276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8238 -0.2003 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6271 -0.0124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0317 -0.4311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8356 -1.2324 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9208 -1.5806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4315 -1.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2235 -1.5722 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4197 -0.7708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2825 -0.6181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8657 -2.1947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7160 -2.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7916 -3.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5354 1.9891 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1977 1.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4483 1.9714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1985 2.6017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0518 3.4135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4569 3.9172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6815 3.9465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5495 3.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2655 4.2630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0572 3.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5348 4.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7583 5.0372 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9256 5.8856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1286 4.5042 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7847 3.5973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3522 4.7831 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7808 5.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6242 5.6216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7224 4.2501 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9134 4.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4152 5.3424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8692 3.4383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2395 2.9053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3876 3.0976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3862 2.0934 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6460 1.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 1 0 0 0 4 6 1 6 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 6 0 0 0 8 10 1 0 0 0 0 10 11 1 1 0 0 0 10 12 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 6 0 0 0 14 13 1 6 0 0 0 14 15 1 0 0 0 0 15 16 1 6 0 0 0 15 17 1 0 0 0 0 17 18 1 1 0 0 0 19 18 1 6 0 0 0 19 20 1 1 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 6 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 19 26 1 0 0 0 0 26 27 1 1 0 0 0 25 28 1 6 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 17 31 1 0 0 0 0 31 32 1 1 0 0 0 31 33 1 6 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 6 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 37 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 6 0 0 0 42 44 1 0 0 0 0 44 45 1 6 0 0 0 44 46 1 0 0 0 0 46 47 1 1 0 0 0 46 48 1 6 0 0 0 46 49 1 0 0 0 0 49 50 1 1 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 53 55 1 0 0 0 0 14 55 1 0 0 0 0 55 56 1 6 0 0 0 M END " An antibiotic used in cattle f 0 39 1 0 0 1 9 NA 14 5 InChI=1S/C40H76N2O12/c1-15-17-42-21-22(3)33(44)40(11,48)29(16-2)52-36(46)26(7)32(53-30-20-39(10,49-14)34(45)27(8)51-30)25(6)35(38(9,47)19-23(42)4)54-37-31(43)28(41(12)13)18-24(5)50-37/h22-35,37,43-45,47-48H,15-21H2,1-14H3/t22-,23+,24+,25-,26+,27-,28-,29+,30-,31+,32-,33+,34-,35+,37-,38+,39+,40+/m0/s1 [H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]2[C@H](C)[C@@H](O[C@]3([H])O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)N(CCC)C[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]2C 28 VWAMTBXLZPEDQO-UZSBJOJWSA-N 6034 C21H24ClNO4S2 454 5625 0.18 -5.56 4304-40-9 9.23 0 thenium closylate -ium " -INDIGO-07272214422D 29 30 0 0 0 0 0 0 0 0999 V2000 0.0000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.1250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 1.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 1.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.1750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4416 -1.4362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8541 -0.7217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2666 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1397 -0.3092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1397 0.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4252 0.9283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4252 1.7533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7107 2.1658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7107 2.9908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4252 3.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1397 2.9908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1397 2.1658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5686 -1.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5686 -1.9592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2360 -2.4441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9811 -3.2288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1561 -3.2288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9012 -2.4441 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 8 10 4 0 0 0 0 10 11 4 0 0 0 0 5 11 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 18 23 4 0 0 0 0 13 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 25 29 4 0 0 0 0 M CHG 2 1 -1 13 1 M END " f 16 5 0 0 1 0 7 NA 5 0 InChI=1S/C15H20NOS.C6H5ClO3S/c1-16(2,13-15-9-6-12-18-15)10-11-17-14-7-4-3-5-8-14;7-5-1-3-6(4-2-5)11(8,9)10/h3-9,12H,10-11,13H2,1-2H3;1-4H,(H,8,9,10)/q+1;/p-1 [O-]S(=O)(=O)C1=CC=C(Cl)C=C1.C[N+](C)(CCOC2=CC=CC=C2)CC3=CC=CS3 19 QMAHSUSUOMSSBK-UHFFFAOYSA-M 390 C7H11N3O3 185.183 2427 -0.15 -1.58 3366-95-8 81.19 0 secnidazole 1 -nidazole " -INDIGO-01021810582D 13 13 0 0 0 0 0 0 0 0999 V2000 -5.0138 0.0297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5330 -0.6115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0836 -1.3034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -1.0898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2436 -0.2660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5517 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2273 0.8265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6456 -1.6090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6439 1.4099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0242 1.0401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8166 -0.1912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1247 0.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7734 -1.0151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 4 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 11 6 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 M CHG 2 7 1 9 -1 M END " Secnidazole is a 5-nitroimidazole antimicrobial. 5-nitroimidazoles enter the bacterial cell as an inactive prodrug where the nitro group is reduced by bacterial enzymes to radical anions. It is believed that these radical anions interfere with bacterial DNA synthesis of susceptible isolates. t 3 4 0 0 0 0 3 NA 6 1 InChI=1S/C7H11N3O3/c1-5(11)4-9-6(2)8-3-7(9)10(12)13/h3,5,11H,4H2,1-2H3 CC(O)CN1C(C)=NC=C1[N+]([O-])=O 6 1 KPQZUUQMTUIKBP-UHFFFAOYSA-N ONP 4862 5082 130167-69-0 pegaspargase 3 -ase covalent attachment of PEG to enzyme produces active, stable complex; non-immunogenic; used in treatment of leukemia f NA 3 391 C10H19NO2 185.267 3490 2.78 -2.88 13931-64-1 52.32 0 procymate " -INDIGO-08151712092D 13 13 0 0 0 0 0 0 0 0999 V2000 -2.0920 -4.0661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3775 -3.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6630 -4.0661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3775 -2.8286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0514 -3.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7659 -4.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4804 -3.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0514 -2.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0514 -1.1785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6630 -1.5910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6630 -2.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7659 -2.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7659 -1.5910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 5 3 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 11 8 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 9 13 1 0 0 0 0 M END " t 0 9 1 0 0 1 4 NA 3 1 InChI=1S/C10H19NO2/c1-2-9(13-10(11)12)8-6-4-3-5-7-8/h8-9H,2-7H2,1H3,(H2,11,12) CCC(OC(N)=O)C1CCCCC1 6 IGISNRIWPJVXDB-UHFFFAOYSA-N 5978 C21H29ClO6S 444.97 5570 2.94 -4.29 67110-79-6 107.22 0 luprostiol -prost- " -INDIGO-07272214422D 29 30 0 0 1 0 0 0 0 0999 V2000 2.1434 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3731 -0.0045 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7600 0.5475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1800 0.1670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5925 -0.5475 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4130 -0.6337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0405 -1.1606 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2120 -1.9675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5989 -2.5196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7705 -3.3265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5551 -3.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7266 -4.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5112 -4.6434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6828 -5.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4674 -5.7053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0697 -6.0024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 9 11 4 0 0 0 0 5 11 4 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 14 13 1 6 0 0 0 14 15 1 0 0 0 0 15 16 1 1 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 1 0 0 0 18 20 1 0 0 0 0 14 20 1 0 0 0 0 20 21 1 1 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 M END " f 6 12 3 0 1 1 12 NA 6 4 InChI=1S/C21H29ClO6S/c22-14-6-5-7-16(10-14)28-12-15(23)13-29-21-17(18(24)11-19(21)25)8-3-1-2-4-9-20(26)27/h1,3,5-7,10,15,17-19,21,23-25H,2,4,8-9,11-13H2,(H,26,27)/b3-1-/t15-,17-,18-,19+,21+/m1/s1 O[C@H](COC1=CC=CC(Cl)=C1)CS[C@@H]2[C@@H](O)C[C@@H](O)[C@H]2C\C=C/CCCC(O)=O 13 KFUDFIMHDRJVLV-OZCLATTGSA-N 392 C11H10N2O 186.214 194 0.91 -1.51 134-37-2 46.33 0 amphenidone " -INDIGO-08151712092D 14 15 0 0 0 0 0 0 0 0999 V2000 0.0000 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 14 1 0 0 0 0 M END " f 6 0 5 0 0 1 1 NA 3 1 InChI=1S/C11H10N2O/c12-9-4-3-5-10(8-9)13-7-2-1-6-11(13)14/h1-8H,12H2 NC1=CC=CC(=C1)N1C=CC=CC1=O 13 ZVSGUZQJNXHNIL-UHFFFAOYSA-N 393 C7H10N2O2S 186.23 1624 -0.74 -1.56 138-39-6 86.18 0 mafenide 4 sulfa- " -INDIGO-08151712092D 12 12 0 0 0 0 0 0 0 0999 V2000 0.0000 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 2 0 0 0 0 M END " A sulfonamide that inhibits the enzyme CARBONIC ANHYDRASE and is used as a topical anti-bacterial agent, especially in burn therapy. f 6 1 0 0 0 0 2 NA 4 2 InChI=1S/C7H10N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5,8H2,(H2,9,10,11) NCC1=CC=C(C=C1)S(N)(=O)=O 8 4 TYMRLRRVMHJFTF-UHFFFAOYSA-N OFP 5958 C58H91N13O20 1290.437 5550 -4.05 -4.87 1402-82-0 506.84 3 amphomycin -mycin " -INDIGO-07272214422D 94 96 0 0 1 0 0 0 0 0999 V2000 39.6874 -9.2984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 40.3657 -8.8288 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 40.9622 -8.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.6045 -7.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.7869 -7.6259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.6393 -8.4376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.8959 -8.7953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.8339 -9.6179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.2144 -8.3303 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 37.4710 -8.6880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.7895 -8.2230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.8515 -7.4003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.0461 -8.5807 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.3646 -8.1157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.6212 -8.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5592 -9.2960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.9397 -8.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1963 -8.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.5148 -7.9011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5767 -7.0784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.7714 -8.2587 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 31.7094 -9.0814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3909 -9.5464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3289 -10.3691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1343 -9.1887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.0899 -7.7938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.3465 -8.1514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2845 -8.9741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.6650 -7.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9215 -8.0441 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2401 -7.5791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3020 -6.7565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.4966 -7.9368 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 27.4347 -8.7595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1162 -9.2245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0542 -10.0472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.8596 -8.8668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.8152 -7.4718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0717 -7.8295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0098 -8.6522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.3903 -7.3645 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.6468 -7.7222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.9653 -7.2572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0273 -6.4346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2219 -7.6149 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.1600 -8.4376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8414 -8.9026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7795 -9.7252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5849 -8.5449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5404 -7.1499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.7970 -7.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7351 -8.3303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1155 -7.0426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3721 -7.4003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6906 -6.9353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9472 -7.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8852 -8.1157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1418 -8.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0799 -9.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3364 -9.6537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2745 -10.4764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.9414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5310 -10.8341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4691 -11.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4522 -6.5419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7707 -6.0769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1956 -6.1842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8771 -6.6492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2576 -5.3615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.9841 -9.4033 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.2407 -9.7610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.6656 -9.8683 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.2764 -7.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.0198 -7.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.5949 -7.0426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.4761 -9.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.8233 -10.1508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41.2394 -9.9595 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41.3498 -10.7771 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 40.6970 -11.2815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.1131 -11.0902 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 41.4603 -11.5947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 42.7659 -10.5858 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 43.5292 -10.8989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.1820 -10.3945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.6396 -11.7165 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 43.7501 -12.5341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 44.4029 -12.0296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.5133 -12.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.8605 -13.3516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.0972 -13.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.9868 -12.2209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 42.2235 -11.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.5707 -12.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 1 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 1 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 21 26 1 6 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 33 38 1 6 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 1 1 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 2 0 0 0 0 45 50 1 6 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 61 63 1 0 0 0 0 63 64 1 0 0 0 0 41 65 1 0 0 0 0 65 66 1 0 0 0 0 65 67 1 0 0 0 0 67 68 1 0 0 0 0 67 69 2 0 0 0 0 13 70 1 0 0 0 0 70 71 1 0 0 0 0 70 72 1 1 0 0 0 9 73 1 0 0 0 0 73 74 1 0 0 0 0 73 75 1 0 0 0 0 2 76 1 1 0 0 0 76 77 2 0 0 0 0 76 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 6 0 0 0 81 79 1 6 0 0 0 81 82 1 1 0 0 0 81 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 2 0 0 0 0 84 86 1 0 0 0 0 86 87 1 6 0 0 0 86 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 86 92 1 0 0 0 0 92 93 1 0 0 0 0 81 93 1 0 0 0 0 93 94 2 0 0 0 0 M END " f 0 40 18 0 0 16 38 NA 33 15 InChI=1S/C58H91N13O20/c1-8-30(4)18-13-11-9-10-12-14-21-39(72)63-36(26-44(79)80)51(83)68-46(31(5)58(90)91)54(86)65-35(25-43(77)78)50(82)60-27-40(73)64-34(24-42(75)76)49(81)61-28-41(74)66-47(32(6)59)55(87)67-45(29(2)3)56(88)71-23-17-20-38(71)52(84)62-33(7)48-57(89)70-22-16-15-19-37(70)53(85)69-48/h12,14,29-38,45-48H,8-11,13,15-28,59H2,1-7H3,(H,60,82)(H,61,81)(H,62,84)(H,63,72)(H,64,73)(H,65,86)(H,66,74)(H,67,87)(H,68,83)(H,69,85)(H,75,76)(H,77,78)(H,79,80)(H,90,91)/b14-12+/t30?,31?,32-,33-,34-,35-,36-,37+,38-,45-,46-,47+,48-/m0/s1 [H][C@]1(CCCN1C(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)C\C=C\CCCCCC(C)CC)C(C)C(O)=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](C)[C@]2([H])NC(=O)[C@@]3([H])CCCCN3C2=O 33 XBNDESPXQUOOBQ-VFMQETIVSA-N 4760 4986 208265-92-3 pegfilgrastim 5 -grastim pegylated (r-G-CSF) conjugated to polyethylene glycol for treatment of neutropenic patients with non-myeloid malignancies who are at high risk for infection f NA 4 4761 4987 121181-53-1 filgrastim 20 -grastim A recombinant granulocyte colony-stimulating factor (G-CSF) that is used in the treatment and prevention of NEUTROPENIA, preparation and collection of blood progenitor cells, and for use in PERIPHERAL BLOOD STEM CELL TRANSPLANTATION. f NA 7 394 C7H10N2O2S 186.23 497 1.68 -1.77 22232-54-8 32.78 0 carbimazole " -INDIGO-08151712092D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.1800 -3.2490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5340 -2.8357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1800 -4.0735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8941 -2.8357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2480 -3.2490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6261 -2.0644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7247 -2.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9621 -2.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1657 -1.8373 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2808 -1.5611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9621 -2.0644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2808 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 M END " An imidazole antithyroid agent. Carbimazole is metabolized to METHIMAZOLE, which is responsible for the antithyroid activity. f 0 3 4 0 0 2 2 NA 4 0 InChI=1S/C7H10N2O2S/c1-3-11-7(10)9-5-4-8(2)6(9)12/h4-5H,3H2,1-2H3 CCOC(=O)N1C=CN(C)C1=S 9 CFOYWRHIYXMDOT-UHFFFAOYSA-N 5960 C26H29N5O3S 491.61 5552 5.23 -4.92 415903-37-6 105.98 0 grapiprant -piprant " -INDIGO-07272214422D 35 38 0 0 0 0 0 0 0 0999 V2000 -1.8659 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2054 0.9256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4604 1.7103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9083 2.3234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1633 3.1080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6112 3.7211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8662 4.5057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3141 5.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4928 4.9473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5691 5.9034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0170 6.5165 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5961 5.9645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6301 7.0685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5350 7.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2801 7.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8321 8.5273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6391 8.3558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1911 8.9689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8940 7.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3420 6.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1014 2.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1536 1.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 8 10 4 0 0 0 0 10 11 4 0 0 0 0 5 11 4 0 0 0 0 11 12 1 0 0 0 0 6 13 4 0 0 0 0 3 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 1 0 0 0 0 30 32 4 0 0 0 0 32 33 4 0 0 0 0 27 33 4 0 0 0 0 17 34 4 0 0 0 0 34 35 4 0 0 0 0 14 35 4 0 0 0 0 M END " A potent and selective prostaglandin EP4 receptor antagonist with antihyperalgesic properties f 18 7 1 0 0 1 6 NA 8 2 InChI=1S/C26H29N5O3S/c1-5-24-29-25-19(4)28-18(3)16-23(25)31(24)21-10-8-20(9-11-21)14-15-27-26(32)30-35(33,34)22-12-6-17(2)7-13-22/h6-13,16H,5,14-15H2,1-4H3,(H2,27,30,32) CCC1=NC2=C(C=C(C)N=C2C)N1C3=CC=C(CCNC(=O)NS(=O)(=O)C4=CC=C(C)C=C4)C=C3 25 HZVLFTCYCLXTGV-UHFFFAOYSA-N 395 C10H18O3 186.251 1033 0.87 -0.37 56084-15-2 49.69 0 epomediol " -INDIGO-08151712092D 13 14 0 0 0 0 0 0 0 0999 V2000 -0.0021 -3.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -2.3931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -2.3931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2989 -2.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.8046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1382 -2.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2354 -1.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -1.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9259 -0.7651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5093 -1.3484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 8 11 1 0 0 0 0 10 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 M END " marked choleretic activity in Wistar rats; mechanism of action may be related to increases in both the bile salt dependent & independent fractions of bile f 0 10 0 0 0 0 0 NA 3 2 InChI=1S/C10H18O3/c1-9(2)6-4-7(11)10(3,13-9)8(12)5-6/h6-8,11-12H,4-5H2,1-3H3 CC1(C)OC2(C)C(O)CC1CC2O 9 JSNQSLSBBZFGBM-UHFFFAOYSA-N 396 C10H18O3 186.251 752 1.91 -1.2 512-16-3 57.53 0 cyclobutyrol " -INDIGO-08151712092D 13 13 0 0 0 0 0 0 0 0999 V2000 0.3562 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 13 1 0 0 0 0 M END " t 0 9 1 0 0 1 3 NA 3 2 InChI=1S/C10H18O3/c1-2-8(9(11)12)10(13)6-4-3-5-7-10/h8,13H,2-7H2,1H3,(H,11,12) CCC(C(O)=O)C1(O)CCCCC1 5 NIVFTEMPSCMWDE-UHFFFAOYSA-N 397 C9H18N2O2 186.255 485 1.79 -1.87 5579-13-5 72.19 0 capuride " -INDIGO-08151712092D 13 12 0 0 0 0 0 0 0 0999 V2000 -0.3562 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -3.5477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.5477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -3.5477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.3092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 M END " f 0 7 2 0 0 2 4 NA 4 2 InChI=1S/C9H18N2O2/c1-4-6(3)7(5-2)8(12)11-9(10)13/h6-7H,4-5H2,1-3H3,(H3,10,11,12,13) CCC(C)C(CC)C(=O)NC(N)=O 4 HLSLSXBFTXUKCY-UHFFFAOYSA-N 398 C5H5N3O3S 187.17 162 0.31 -2.55 140-40-9 87.81 0 aminitrozole " -INDIGO-08151712092D 12 12 0 0 0 0 0 0 0 0999 V2000 0.9075 -0.8296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6224 -1.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1926 -1.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3373 -0.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6224 -2.0669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0758 -2.0136 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4630 -0.7375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9075 -2.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1451 -1.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6224 -2.4274 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6224 -3.2530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3373 -2.0136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 M CHG 2 10 1 12 -1 M END " f 3 1 1 0 0 1 2 NA 6 1 InChI=1S/C5H5N3O3S/c1-3(9)7-5-6-2-4(12-5)8(10)11/h2H,1H3,(H,6,7,9) CC(=O)NC1=NC=C(S1)[N+]([O-])=O 8 UJRRDDHEMZLWFI-UHFFFAOYSA-N 408 C10H20O3 188.267 2288 2.11 -1.2 470-43-9 38.69 0 promoxolane " -INDIGO-08151712092D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.8645 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5785 -2.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8645 -1.4076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1504 -2.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1504 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5022 -2.1400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1176 -3.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8645 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5636 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1855 -2.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9482 -3.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8995 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6135 -2.6454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 10 6 1 0 0 0 0 7 11 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 M END " t 0 10 0 0 0 0 3 NA 3 1 InChI=1S/C10H20O3/c1-7(2)10(8(3)4)12-6-9(5-11)13-10/h7-9,11H,5-6H2,1-4H3 CC(C)C1(OCC(CO)O1)C(C)C 4 HHFOOWPWAXNJNY-UHFFFAOYSA-N 399 C10H9N3O 187.202 201 -0.69 -1.52 60719-84-8 68.01 0 amrinone -rinone " -INDIGO-08151712092D 14 15 0 0 0 0 0 0 0 0999 V2000 -0.7165 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.0370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 M END " A positive inotropic cardiotonic (CARDIOTONIC AGENTS) with vasodilator properties, phosphodiesterase 3 inhibitory activity, and the ability to stimulate calcium ion influx into the cardiac cell. f 5 0 5 0 0 1 1 NA 4 2 InChI=1S/C10H9N3O/c11-9-5-8(6-13-10(9)14)7-1-3-12-4-2-7/h1-6H,11H2,(H,13,14) NC1=CC(=CNC1=O)C1=CC=NC=C1 13 RNLQIBCLLYYYFJ-UHFFFAOYSA-N OFP 400 C9H9N5 187.206 3667 1.6 -2.61 537-17-7 76.72 0 amanozine " -INDIGO-08151712092D 14 15 0 0 0 0 0 0 0 0999 V2000 0.0000 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 M END " f 9 0 0 0 0 0 2 NA 5 2 InChI=1S/C9H9N5/c10-8-11-6-12-9(14-8)13-7-4-2-1-3-5-7/h1-6H,(H3,10,11,12,13,14) NC1=NC(NC2=CC=CC=C2)=NC=N1 12 YMFGJWGABDOFID-UHFFFAOYSA-N 401 C9H17NO3 187.239 2216 0.56 -1.66 69542-93-4 66.4 0 pivagabine -gab- " -INDIGO-08151712092D 13 12 0 0 0 0 0 0 0 0999 V2000 1.4298 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7129 -1.5630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -2.8003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8597 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8597 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4319 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1468 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8617 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1468 -0.7375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END " f 0 7 2 0 0 2 5 NA 4 2 InChI=1S/C9H17NO3/c1-9(2,3)8(13)10-6-4-5-7(11)12/h4-6H2,1-3H3,(H,10,13)(H,11,12) CC(C)(C)C(=O)NCCCC(O)=O 3 SRPNQDXRVRCTNK-UHFFFAOYSA-N 5959 C13H25FeO15 477.173 5551 -4.85 -0.39 57680-55-4 237.83 2 gleptoferron " -INDIGO-07272214422D 29 27 0 0 1 0 0 0 0 0999 V2000 -0.8250 0.0000 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7107 0.1269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4252 0.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1397 0.1269 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8541 0.5394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5686 0.1269 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2831 0.5394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9975 0.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7120 0.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7120 1.3644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4265 0.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4265 -0.6981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1410 0.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1410 1.3644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8554 0.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8554 -0.6981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5699 0.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5699 1.3644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2844 0.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9988 0.5394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2844 -0.6981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5686 -0.6981 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2831 -1.1106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8541 -1.1106 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8541 -1.9356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1397 -0.6981 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4252 -1.1106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 6 5 1 1 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 6 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 8 24 1 0 0 0 0 24 25 1 6 0 0 0 24 26 1 0 0 0 0 26 27 1 1 0 0 0 26 28 1 0 0 0 0 6 28 1 0 0 0 0 28 29 1 6 0 0 0 M CHG 2 1 1 3 -1 M END " Colloid solution of ferric hydroxide, dextran glucoheptonic acid f 0 12 1 0 0 1 9 NA 15 11 InChI=1S/C13H24O13.Fe.H2O2/c14-1-4-6(17)8(19)11(22)13(26-4)25-2-3(15)5(16)7(18)9(20)10(21)12(23)24;;1-2/h3-11,13-22H,1-2H2,(H,23,24);;1-2H/q;+1;/p-1/t3?,4-,5?,6-,7?,8+,9?,10?,11-,13+;;/m1../s1 [Fe+].O[O-].OC[C@H]1O[C@H](OCC(O)C(O)C(O)C(O)C(O)C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O 7 QPUPHFVWBIOERP-MXIFXDQUSA-M 406 C9H16O4 188.223 270 1.56 -1.92 123-99-9 74.6 0 azelaic acid 19 " -INDIGO-08151712092D 13 12 0 0 0 0 0 0 0 0999 V2000 1.4298 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5746 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5746 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END " f 0 7 2 0 0 2 8 NA 4 2 InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) OC(=O)CCCCCCCC(O)=O 2 18 BDJRBEYXGGNYIS-UHFFFAOYSA-N OFP 402 C13H17N 187.286 2429 2.84 -3.87 14611-51-9 3.24 0 selegiline 10 -giline " -INDIGO-08151712092D 14 14 0 0 0 0 0 0 0 0999 V2000 -2.0036 -2.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7180 -2.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7180 -3.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0036 -4.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2891 -3.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2891 -2.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5746 -2.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1398 -2.9170 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8543 -2.5045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5688 -2.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1398 -3.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2833 -2.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8543 -1.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9977 -2.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 6 0 0 0 10 12 1 0 0 0 0 9 13 1 0 0 0 0 12 14 3 0 0 0 0 M END " A selective, irreversible inhibitor of Type B monoamine oxidase that is used for the treatment of newly diagnosed patients with PARKINSON DISEASE, and for the treatment of depressive disorders. The compound without isomeric designation is Deprenyl. f 6 5 0 2 0 0 4 NA 1 0 InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-/m1/s1 C[C@H](CC1=CC=CC=C1)N(C)CC#C 7 8 MEZLKOACVSPNER-GFCCVEGCSA-N OFP 404 C7H12N2O4 188.183 46 -1.63 -0.93 2490-97-3 109.49 0 aceglutamide " -INDIGO-08151712092D 13 12 0 0 0 0 0 0 0 0999 V2000 1.0461 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 2.6664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 1.4289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 1.8414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9039 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0474 1.8414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 2.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 3.0789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 3.0789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 5 4 1 6 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END " f 0 4 3 0 0 3 5 NA 6 3 InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1 CC(=O)N[C@@H](CCC(N)=O)C(O)=O 4 KSMRODHGGIIXDV-YFKPBYRVSA-N 405 C8H9FO2S 188.22 3235 1.3 -2.3 2924-67-6 34.14 0 fluoresone " -INDIGO-08151712092D 12 12 0 0 0 0 0 0 0 0999 V2000 0.7145 -1.4514 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1259 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3009 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.1014 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 M END " f 6 2 0 0 1 0 2 NA 2 0 InChI=1S/C8H9FO2S/c1-2-12(10,11)8-5-3-7(9)4-6-8/h3-6H,2H2,1H3 CCS(=O)(=O)C1=CC=C(F)C=C1 8 PRNNIHPVNFPWAH-UHFFFAOYSA-N 407 C11H12N2O 188.23 861 0.19 -0.6 60-80-0 23.55 0 phenazone 2 -azone " -INDIGO-08151712092D 14 15 0 0 0 0 0 0 0 0999 V2000 -0.6653 -1.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6653 -1.8813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0123 -2.3869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3490 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2805 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7022 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1331 -2.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1116 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1945 -3.8342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7022 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4186 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4186 -0.7369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1310 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1310 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 M END " An analgesic and antipyretic that has been given by mouth and as ear drops. Antipyrine is often used in testing the effects of other drugs or diseases on drug-metabolizing enzymes in the liver. (From Martindale, The Extra Pharmacopoeia, 30th ed, p29) f 6 2 3 0 0 1 1 NA 3 0 InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3 CN1N(C(=O)C=C1C)C1=CC=CC=C1 12 2 VEQOALNAAJBPNY-UHFFFAOYSA-N 5965 C14H19N4 243.333 5557 -3.89 -4.2 121-25-5 55.68 0 amprolium -ium " -INDIGO-07272214422D 18 19 0 0 0 0 0 0 0 0999 V2000 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 9 14 4 0 0 0 0 14 15 1 0 0 0 0 7 16 4 0 0 0 0 16 17 1 0 0 0 0 16 18 4 0 0 0 0 4 18 4 0 0 0 0 M CHG 1 9 1 M END " A veterinary coccidiostat that interferes with THIAMINE metabolism f 9 5 0 0 0 0 4 NA 4 1 InChI=1S/C14H19N4/c1-3-6-13-16-9-12(14(15)17-13)10-18-8-5-4-7-11(18)2/h4-5,7-9H,3,6,10H2,1-2H3,(H2,15,16,17)/q+1 CCCC1=NC=C(C[N+]2=CC=CC=C2C)C(N)=N1 12 IPZFPROOBOUEIG-UHFFFAOYSA-N 409 C12H16N2 188.274 1161 1.73 -3.01 16397-28-7 35.82 0 fenproporex -orex " -INDIGO-08151712092D 14 14 0 0 0 0 0 0 0 0999 V2000 -0.8250 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1106 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5395 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1106 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6039 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2519 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5395 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6039 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9684 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2519 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3184 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9684 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9684 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 3 0 0 0 0 M END " an anorectic drug used in the treatment of obesity t 6 5 0 1 0 0 5 NA 2 1 InChI=1S/C12H16N2/c1-11(14-9-5-8-13)10-12-6-3-2-4-7-12/h2-4,6-7,11,14H,5,9-10H2,1H3 CC(CC1=CC=CC=C1)NCCC#N 7 IQUFSXIQAFPIMR-UHFFFAOYSA-N 5961 C16H17BrClN3O3 414.68 5553 2.48 -3.56 55837-20-2 82 0 halofuginone " -INDIGO-07272214422D 24 26 0 0 1 0 0 0 0 0999 V2000 0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 6 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 17 19 4 0 0 0 0 19 20 1 0 0 0 0 19 21 4 0 0 0 0 21 22 4 0 0 0 0 15 22 4 0 0 0 0 22 23 1 0 0 0 0 12 23 1 0 0 0 0 23 24 2 0 0 0 0 M END " f 6 7 3 0 2 3 4 NA 6 2 InChI=1S/C16H17BrClN3O3/c17-11-6-13-10(5-12(11)18)16(24)21(8-20-13)7-9(22)4-14-15(23)2-1-3-19-14/h5-6,8,14-15,19,23H,1-4,7H2/t14-,15+/m1/s1 O[C@H]1CCCN[C@@H]1CC(=O)CN2C=NC3=CC(Br)=C(Cl)C=C3C2=O 20 LVASCWIMLIKXLA-CABCVRRESA-N 4850 5070 9015-68-3 asparaginase -ase A hydrolase enzyme that converts L-asparagine and water to L-aspartate and NH3. EC 3.5.1.1. f NA 4851 5071 906805-06-9 necitumumab 1 -umab a fully human antibody that has similar antitumor potency as the chimeric cetuximab/Erbitux and might represent a safer therapeutic alternative in EGF receptor inhibition f NA 1 4852 5072 915296-00-3 elotuzumab 2 -zumab a humanized monoclonal antibody that selectively targets glycoproteins expressed on myeloma cells f NA 1 5964 C20H37N3O13 527.524 5556 -6.28 -0.39 31282-04-09 272.06 3 hygromycin b -mycin " -INDIGO-07272214422D 40 43 0 0 1 0 0 0 0 0999 V2000 0.7145 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2136 1.0799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6985 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2136 -0.2549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5152 -0.8205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1110 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9360 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7610 1.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3485 1.8414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9360 2.5559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1735 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5860 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3485 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1735 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9360 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3485 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1110 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6985 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 1 0 0 0 6 8 1 0 0 0 0 8 9 1 6 0 0 0 10 9 1 6 0 0 0 10 11 1 1 0 0 0 10 12 1 0 0 0 0 12 13 1 1 0 0 0 12 14 1 0 0 0 0 14 15 1 6 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 6 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 10 20 1 0 0 0 0 20 21 1 1 0 0 0 8 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 6 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 2 26 1 0 0 0 0 26 27 1 6 0 0 0 4 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 1 0 0 0 29 31 1 6 0 0 0 31 32 1 1 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 29 35 1 0 0 0 0 35 36 1 6 0 0 0 35 37 1 0 0 0 0 37 38 1 6 0 0 0 37 39 1 0 0 0 0 4 39 1 0 0 0 0 39 40 1 1 0 0 0 M END " Aminoglycoside produced by Streptomyces hygroscopicus. It is used as an anthelmintic against swine infections by large roundworms, nodular worms, and whipworms f 0 20 0 0 0 0 6 NA 16 11 InChI=1S/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3/t5-,6+,7+,8-,9+,10-,11+,12-,13+,14-,15-,16+,17+,18-,19+,20?/m1/s1 [H][C@@]12OC4(O[C@]1([H])[C@H](O[C@]3([H])[C@@H](O)[C@H](N)C[C@H](NC)[C@H]3O)O[C@H](CO)[C@@H]2O)O[C@]([H])([C@@H](N)CO)[C@H](O)[C@H](O)[C@H]4O 22 GRRNUXAQVGOGFE-HUCHGKBZSA-N 410 C12H16N2 188.274 1117 2.26 -2.59 2235-90-7 41.81 0 etryptamine " -INDIGO-08151712092D 14 15 0 0 0 0 0 0 0 0999 V2000 0.8683 -2.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4510 -1.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0716 -1.8689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2476 -1.7137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3078 -2.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1418 -1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5212 -1.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8905 -2.8225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9360 -0.8595 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3173 -1.2297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6872 -2.6081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9006 -1.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8208 -0.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 M END " t 8 4 0 0 0 0 3 NA 2 2 InChI=1S/C12H16N2/c1-2-10(13)7-9-8-14-12-6-4-3-5-11(9)12/h3-6,8,10,14H,2,7,13H2,1H3 CCC(N)CC1=CNC2=C1C=CC=C2 10 ZXUMUPVQYAFTLF-UHFFFAOYSA-N 411 C3H8O3S3 188.27 2792 -1.42 -2.38 4076-02-2 54.37 0 unithiol " -INDIGO-08151712092D 9 8 0 0 0 0 0 0 0 0999 V2000 0.3585 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -1.1492 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4851 -1.8641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6596 -1.8641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7883 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -1.9747 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -1.1492 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 7 9 1 0 0 0 0 M END " A chelating agent used as an antidote to heavy metal poisoning. f 0 3 0 0 0 0 3 NA 3 1 InChI=1S/C3H8O3S3/c4-9(5,6)2-3(8)1-7/h3,7-8H,1-2H2,(H,4,5,6) OS(=O)(=O)CC(S)CS 2 JLVSRWOIZZXQAD-UHFFFAOYSA-N 413 C11H11NO2 189.214 2139 0.74 -1.93 86-34-0 37.38 0 phensuximide " -INDIGO-08151712092D 14 15 0 0 0 0 0 0 0 0999 V2000 -4.1839 -2.3793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5964 -3.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1839 -3.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3589 -3.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9464 -3.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3589 -2.3793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1214 -3.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6365 -3.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8519 -3.5062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8519 -2.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6365 -2.4263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8914 -4.5458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1845 -2.1963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1845 -3.9912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 7 5 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 10 13 2 0 0 0 0 9 14 1 0 0 0 0 M END " major descriptor (73-84); on-line search SUCCINIMIDES (73-84); Index Medicus search PHENSUXIMIDE (73-84); RN given refers to cpd without isomeric designation t 6 3 2 0 0 2 1 NA 3 0 InChI=1S/C11H11NO2/c1-12-10(13)7-9(11(12)14)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3 CN1C(=O)CC(C1=O)C1=CC=CC=C1 13 WLWFNJKHKGIJNW-UHFFFAOYSA-N OFM 414 C6H12N3PS 189.22 2638 0.52 -1.31 52-24-4 9.03 0 thiotepa 10 -tepa " -INDIGO-08151712092D 11 13 0 0 0 0 0 0 0 0999 V2000 0.7145 3.0151 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 3.0151 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 2.1901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 1.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 1.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 3.8401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 4.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 4.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 3.0151 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0789 3.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0789 2.6026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 9 11 1 0 0 0 0 M END " A very toxic alkylating antineoplastic agent also used as an insect sterilant. It causes skin, gastrointestinal, CNS, and bone marrow damage. According to the Fourth Annual Report on Carcinogens (NTP 85-002, 1985), thiotepa may reasonably be anticipated to be a carcinogen (Merck Index, 11th ed). f 0 6 0 0 0 0 3 NA 3 0 InChI=1S/C6H12N3PS/c11-10(7-1-2-7,8-3-4-8)9-5-6-9/h1-6H2 S=P(N1CC1)(N1CC1)N1CC1 10 7 FOCVUCIESVLUNU-UHFFFAOYSA-N OFP 415 728 50925-79-6 colestipol 10 Highly crosslinked and insoluble basic anion exchange resin used as anticholesteremic. It may also may reduce triglyceride levels. f NA 8 5971 C21H41N5O11 539.583 5563 -5.51 -1.01 37321-09-08 283.64 3 apramycin -mycin " -INDIGO-07272214422D 41 44 0 0 1 0 0 0 0 0999 V2000 1.4289 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8579 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4289 3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5724 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 1 0 0 0 4 6 1 0 0 0 0 6 7 1 1 0 0 0 8 7 1 6 0 0 0 8 9 1 1 0 0 0 8 10 1 0 0 0 0 10 11 1 1 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 1 0 0 0 13 15 1 0 0 0 0 15 16 1 6 0 0 0 15 17 1 0 0 0 0 8 17 1 0 0 0 0 17 18 1 1 0 0 0 6 19 1 0 0 0 0 19 20 1 0 0 0 0 2 20 1 0 0 0 0 20 21 1 1 0 0 0 20 22 1 0 0 0 0 22 23 1 6 0 0 0 22 24 1 0 0 0 0 24 25 1 6 0 0 0 25 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 1 0 0 0 29 28 1 6 0 0 0 29 30 1 1 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 1 0 0 0 33 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 6 0 0 0 35 37 1 0 0 0 0 37 38 1 1 0 0 0 37 39 1 0 0 0 0 29 39 1 0 0 0 0 39 40 1 6 0 0 0 27 41 1 0 0 0 0 2 41 1 0 0 0 0 M END " f 0 21 0 0 0 0 6 NA 16 11 InChI=1S/C21H41N5O11/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31/h5-21,26-32H,2-4,22-25H2,1H3/t5-,6+,7-,8+,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19+,20-,21-/m1/s1 [H][C@]12C[C@@H](N)[C@@H](O[C@]3([H])[C@@H](N)C[C@@H](N)[C@H](O)[C@H]3O)O[C@]1([H])[C@H](O)[C@H](NC)[C@@H](O[C@@]4([H])O[C@H](CO)[C@@H](N)[C@H](O)[C@H]4O)O2 23 XZNUGFQTQHRASN-XQENGBIVSA-N 6042 C12H14N2O3S 266.32 5633 3.63 -3.82 61570-90-9 60.45 0 tioxidazole -bendazole " -INDIGO-07272214432D 18 19 0 0 0 0 0 0 0 0999 V2000 6.2102 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4957 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7812 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 0.0940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 0.8085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 0.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 2.1904 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 10 16 4 0 0 0 0 16 17 4 0 0 0 0 8 17 4 0 0 0 0 17 18 4 0 0 0 0 5 18 4 0 0 0 0 M END " f 7 4 1 0 0 1 5 NA 5 1 InChI=1S/C12H14N2O3S/c1-3-6-17-8-4-5-9-10(7-8)18-11(13-9)14-12(15)16-2/h4-5,7H,3,6H2,1-2H3,(H,13,14,15) CCCOC1=CC=C2N=C(NC(=O)OC)SC2=C1 11 HLLICFJUWSZHRJ-UHFFFAOYSA-N 416 C10H6O4 190.154 628 1.3 -2.03 4940-39-0 63.6 0 chromocarb " -INDIGO-08151712092D 14 15 0 0 0 0 0 0 0 0999 V2000 -0.0021 -4.0463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -3.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -2.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -2.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4293 -3.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -1.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4293 -1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 -2.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 M END " treatment for certain forms of hemorrhagic anal inflammations f 6 0 4 0 0 2 1 NA 4 1 InChI=1S/C10H6O4/c11-7-5-9(10(12)13)14-8-4-2-1-3-6(7)8/h1-5H,(H,12,13) OC(=O)C1=CC(=O)C2=CC=CC=C2O1 13 RVMGXWBCQGAWBR-UHFFFAOYSA-N 417 C6H10N2O5 190.155 3068 -1.4 -1 1188-38-1 129.72 0 carglumic acid 1 " -INDIGO-08151712092D 13 12 0 0 0 0 0 0 0 0999 V2000 52.3093 52.0092 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 51.5944 52.4209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.8795 52.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.1646 52.4209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.4497 52.0092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 50.1646 53.2465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 52.3093 51.1837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 53.0263 50.7699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.7412 51.1837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 53.0263 49.9444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 53.0263 52.4209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.7412 52.0092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 53.0263 53.2465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 1 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END " carglumic acid could be helpful in lowering plasma ammonia levels over 400 micromol/L more rapidly f 0 3 3 0 0 3 5 NA 7 4 InChI=1S/C6H10N2O5/c7-6(13)8-3(5(11)12)1-2-4(9)10/h3H,1-2H2,(H,9,10)(H,11,12)(H3,7,8,13)/t3-/m0/s1 NC(=O)N[C@@H](CCC(O)=O)C(O)=O 4 1 LCQLHJZYVOQKHU-VKHMYHEASA-N OFP 4731 4958 477202-00-9 ipilimumab 2 -umab An anti-CTLA-4 ANTIGEN monoclonal antibody initially indicated for the treatment of certain types of metastatic MELANOMA. Its mode of actions may include blocking of CTLA-4 mediated inhibition of CYTOTOXIC T LYMPHOCYTES, allowing for more efficient destruction of target tumor cells. f NA 1 418 C9H6N2O3 190.158 1954 2.08 -1.84 4008-48-4 78.94 0 nitroxoline -quine " -INDIGO-08151712092D 14 15 0 0 0 0 0 0 0 0999 V2000 -0.7126 -4.0504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4273 -4.4620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -4.4620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -3.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -3.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -1.5624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 10 1 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 12 14 1 0 0 0 0 M CHG 2 1 1 2 -1 M END " f 9 0 0 0 0 0 1 NA 5 1 InChI=1S/C9H6N2O3/c12-8-4-3-7(11(13)14)6-2-1-5-10-9(6)8/h1-5,12H OC1=C2N=CC=CC2=C(C=C1)[N+]([O-])=O 12 RJIWZDNTCBHXAL-UHFFFAOYSA-N 419 C10H17NO5S 263.31 1075 2624-44-4 97.66 etamsylate Benzenesulfonate derivative used as a systemic hemostatic. f NA 420 C12H10CaO10S2 418.4 936 20123-80-2 97.66 calcium dobesilate A drug used to reduce hemorrhage in diabetic retinopathy. f NA 422 C10H10N2O2 190.202 2275 1.1 -2.14 23249-97-0 65.98 0 procodazole " -INDIGO-08151712092D 14 15 0 0 0 0 0 0 0 0999 V2000 0.7149 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.8002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -1.5630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4319 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4319 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8616 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8616 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 M END " f 7 2 1 0 0 1 3 NA 4 2 InChI=1S/C10H10N2O2/c13-10(14)6-5-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5-6H2,(H,11,12)(H,13,14) OC(=O)CCC1=NC2=C(N1)C=CC=C2 11 XYWJNTOURDMTPI-UHFFFAOYSA-N 5972 C40H66O13 754.955 5564 4.65 -5.21 78734-47-1 176.51 3 laidlomycin propionate potassium -mycin " -INDIGO-07272214422D 58 62 0 0 1 0 0 0 0 0999 V2000 7.8358 4.1513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6597 4.1945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4801 4.1082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6517 3.3013 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.4053 2.9657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9372 2.8888 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1670 2.5931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3241 3.4408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8510 2.0683 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6760 2.0683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0440 2.2398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6315 1.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1835 0.9123 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8247 0.3931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9372 1.2478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0120 0.1053 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8325 0.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0120 -0.7197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2274 -0.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7424 -0.3072 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3299 -1.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5049 -1.0217 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0924 -1.7362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0924 -0.3072 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2674 -0.3072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5049 0.4073 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9174 1.1217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3299 0.4073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0924 1.1217 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2674 1.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5049 1.8362 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0924 2.5507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2674 2.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8549 1.8362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8549 3.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0299 3.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3299 1.8362 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7424 1.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7424 2.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3299 3.2651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5674 2.5507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2274 0.3602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2472 4.9090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0722 4.9090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4222 4.9090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0097 5.6234 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3777 5.0931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3777 6.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5209 6.9662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8889 7.4965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1137 7.2143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0322 8.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4002 8.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4222 6.3379 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0097 7.0524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2472 6.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6597 5.6234 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4847 5.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 6 0 0 0 4 6 1 0 0 0 0 6 7 1 1 0 0 0 6 8 1 0 0 0 0 2 8 1 0 0 0 0 6 9 1 6 0 0 0 9 10 1 6 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 6 0 0 0 13 15 1 0 0 0 0 9 15 1 1 0 0 0 13 16 1 1 0 0 0 16 17 1 1 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 6 0 0 0 22 24 1 0 0 0 0 24 25 1 1 0 0 0 24 26 1 0 0 0 0 26 27 1 6 0 0 0 26 28 1 0 0 0 0 20 28 1 0 0 0 0 26 29 1 1 0 0 0 29 30 1 1 0 0 0 29 31 1 0 0 0 0 31 32 1 1 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 31 37 1 0 0 0 0 37 38 1 1 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 20 42 1 6 0 0 0 16 42 1 1 0 0 0 2 43 1 1 0 0 0 43 44 1 6 0 0 0 43 45 1 6 0 0 0 45 46 1 0 0 0 0 46 47 1 6 0 0 0 46 48 1 1 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 46 54 1 0 0 0 0 54 55 1 6 0 0 0 54 56 1 0 0 0 0 56 57 1 0 0 0 0 43 57 1 0 0 0 0 57 58 1 6 0 0 0 M END " polycyclic, polyether, monocarboxylic acid posessing inhibitory activity against various Mycoplasma species, especially Acholeplasma laidlawii; structure f 0 37 3 0 0 3 14 NA 13 3 InChI=1S/C40H66O13/c1-11-30(42)47-20-40(46)23(5)17-21(3)32(52-40)28-18-22(4)35(48-28)38(10)14-13-29(50-38)37(9)15-16-39(53-37)19-27(41)24(6)34(51-39)25(7)33(26(8)36(44)45)49-31(43)12-2/h21-29,32-35,41,46H,11-20H2,1-10H3,(H,44,45)/t21-,22-,23+,24+,25-,26-,27-,28+,29+,32-,33+,34-,35+,37-,38-,39+,40-/m0/s1 [H][C@@]1(C[C@H](C)[C@@]([H])(O1)[C@]2(C)CC[C@@]([H])(O2)[C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@]([H])(O4)[C@@H](C)[C@@H](OC(=O)CC)[C@H](C)C(O)=O)O3)[C@@]5([H])O[C@@](O)(COC(=O)CC)[C@H](C)C[C@@H]5C 30 WCKFMTGGCBJGEZ-GLQQXDFUSA-N 4829 5049 1174277-80-5 asfotase alfa 4 -ase An enzyme that catalyzes the conversion of an orthophosphoric monoester and water to an alcohol and orthophosphate. EC 3.1.3.1. f NA 1 4830 5050 1379746-42-5 astodrimer microbicide, polyanion-based entry inhibitor, astodrimer is a broad-spectrum dendrimer consisting of a divalent benzhydrylamine core and four layers of lysine branches f NA 4831 5051 9001-12-1 collagenase 3 -ase "purified collagenase clostridium histolyticum, consisting of two microbial collagenases in a defined mass ratio, Collagenase AUX-I and Collagenase AUX-II, which are isolated and purified from the fermentation of Clostridium histolyticum bacteria " f NA 3 5973 C34H54O8 590.798 5565 6.75 -5.14 25999-31-9 133.52 2 lasalocid -sal- " -INDIGO-07272214422D 44 46 0 0 1 0 0 0 0 0999 V2000 2.1002 -4.5386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0572 -6.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2502 -6.3545 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5051 -7.1391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3121 -7.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8377 -5.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3897 -5.0269 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2182 -4.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4965 -6.6901 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5828 -5.8696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4103 -7.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3434 -7.8461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0108 -7.3612 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3725 -8.1027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8039 -7.1338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3973 -7.7069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9246 -6.5407 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5920 -6.0558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1709 -6.2051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -5.3625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0013 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 1 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 6 0 0 0 4 10 1 6 0 0 0 10 11 1 6 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 1 0 0 0 14 16 1 6 0 0 0 16 17 1 0 0 0 0 14 18 1 0 0 0 0 18 19 1 6 0 0 0 18 20 1 0 0 0 0 10 20 1 1 0 0 0 2 21 1 1 0 0 0 21 22 1 1 0 0 0 22 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 1 0 0 0 26 28 1 0 0 0 0 28 29 1 6 0 0 0 28 30 1 0 0 0 0 30 31 1 6 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 4 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 35 39 4 0 0 0 0 39 40 1 0 0 0 0 39 41 4 0 0 0 0 41 42 1 0 0 0 0 41 43 4 0 0 0 0 43 44 4 0 0 0 0 34 44 4 0 0 0 0 M END " Cationic ionophore antibiotic obtained from Streptomyces lasaliensis that, among other effects, dissociates the calcium fluxes in muscle fibers. It is used as coccidiostat, especially in poultry f 6 26 2 0 0 2 13 NA 8 4 InChI=1S/C34H54O8/c1-9-25(31-21(6)18-34(11-3,42-31)26-16-17-33(40,10-2)23(8)41-26)30(37)22(7)28(35)19(4)12-14-24-15-13-20(5)29(36)27(24)32(38)39/h13,15,19,21-23,25-26,28,31,35-36,40H,9-12,14,16-18H2,1-8H3,(H,38,39)/t19-,21+,22+,23+,25+,26-,28+,31+,33-,34+/m1/s1 [H][C@@]1(O[C@@](CC)(C[C@@H]1C)[C@@]2([H])CC[C@](O)(CC)[C@H](C)O2)[C@@H](CC)C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCC3=C(C(O)=O)C(O)=C(C)C=C3 19 BBMULGJBVDDDNI-OWKLGTHSSA-N 423 C8H10N6 190.21 884 -1.52 -2.3 484-23-1 100.82 0 dihydralazine -dralazine " -INDIGO-08151712092D 14 15 0 0 0 0 0 0 0 0999 V2000 0.7106 -1.1488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -0.7372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -2.3897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -3.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7147 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -3.2211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -3.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7147 -3.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4273 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -4.4620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4273 -3.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -4.8757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 9 1 0 0 0 0 9 12 2 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 M END " 1,4-Dihydrazinophthalazine. An antihypertensive agent with actions and uses similar to those of HYDRALAZINE. (From Martindale, The Extra Pharmacopoeia, 30th ed, p354) f 6 0 2 0 0 2 0 NA 6 4 InChI=1S/C8H10N6/c9-11-7-5-3-1-2-4-6(5)8(12-10)14-13-7/h1-4H,9-10H2,(H,11,13)(H,12,14) N\N=C1/NN\C(=N/N)C2=C1C=CC=C2 13 VQKLRVZQQYVIJW-UHFFFAOYSA-N 424 C6H9NO6 191.139 1506 -0.81 -0.53 16051-77-7 93.74 0 isosorbide mononitrate 100 -nit- " -INDIGO-08151712092D 15 16 0 0 0 0 0 0 0 0999 V2000 1.0727 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -2.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -2.7984 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7871 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -2.7984 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3582 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -1.9734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5016 -2.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.5620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5016 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -3.6234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -1.1484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 1 1 1 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 8 6 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 6 0 0 0 7 10 1 0 0 0 0 8 10 1 0 0 0 0 11 8 1 0 0 0 0 8 15 1 6 0 0 0 9 12 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 6 0 0 0 M CHG 2 2 1 4 -1 M END " for prevention of angina pectoris; structure given in first source; a Russian drug f 0 6 0 0 0 0 2 NA 7 1 InChI=1S/C6H9NO6/c8-3-1-11-6-4(13-7(9)10)2-12-5(3)6/h3-6,8H,1-2H2/t3-,4+,5+,6+/m0/s1 O[C@H]1CO[C@@H]2[C@@H](CO[C@H]12)O[N+]([O-])=O 11 66 YWXYYJSYQOXTPL-SLPGGIOYSA-N OFP 425 C11H13NO2 191.23 1418 0.98 -2.58 6961-46-2 49.33 0 idrocilamide " -INDIGO-08151712092D 14 14 0 0 0 0 0 0 0 0999 V2000 -1.0734 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7863 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5012 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.5630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 4 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 M END " f 6 2 3 0 0 1 4 NA 3 2 InChI=1S/C11H13NO2/c13-9-8-12-11(14)7-6-10-4-2-1-3-5-10/h1-7,13H,8-9H2,(H,12,14) OCCNC(=O)C=CC1=CC=CC=C1 9 OSCTXCOERRNGLW-UHFFFAOYSA-N 943 C15H23NO2 249.354 137 2.65 -3.12 13655-52-2 41.49 0 alprenolol -olol " -INDIGO-08151712092D 18 18 0 0 0 0 0 0 0 0999 V2000 0.7144 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -2.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 M END " One of the ADRENERGIC BETA-ANTAGONISTS used as an antihypertensive, anti-anginal, and anti-arrhythmic agent. t 6 7 2 0 0 0 8 NA 3 2 InChI=1S/C15H23NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3 CC(C)NCC(O)COC1=C(CC=C)C=CC=C1 7 PAZJSJFMUHDSTF-UHFFFAOYSA-N 426 C9H9N3S 191.25 177 2.07 -2.15 490-55-1 64.93 0 amiphenazole " -INDIGO-08151712092D 13 14 0 0 0 0 0 0 0 0999 V2000 0.9130 -1.0133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1208 -1.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1474 -2.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5323 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9785 -2.0123 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5671 -2.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2160 -1.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5671 -3.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2836 -2.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0001 -0.9867 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2836 -3.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9980 -2.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9980 -3.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 M END " used as a respiratory tonic, morphine antagonist, & antidote in barbiturate poisoning; RN given refers to parent cpd; sturcture f 9 0 0 0 0 0 1 NA 3 2 InChI=1S/C9H9N3S/c10-8-7(13-9(11)12-8)6-4-2-1-3-5-6/h1-5H,10H2,(H2,11,12) NC1=NC(N)=C(S1)C1=CC=CC=C1 11 UPOYFZYFGWBUKL-UHFFFAOYSA-N 427 C12H17NO 191.274 2122 1.92 -1.9 634-03-7 12.47 0 phendimetrazine 50 -orex " -INDIGO-08151712092D 16 17 0 0 0 0 0 0 0 0999 V2000 -3.5946 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3091 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3091 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5946 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8802 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8802 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1657 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4512 -4.5375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7367 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7367 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4512 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1657 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0223 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0387 -5.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8637 -5.2520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8802 -3.7125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 7 6 1 6 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 8 14 1 1 0 0 0 8 15 1 6 0 0 0 7 16 1 1 0 0 0 M END " minor descriptor (66-86); file maintained to MORPHOLINES (66-86); on-line & INDEX MEDICUS search MORPHOLINES (66-86); RN given refers to parent cpd without isomeric designation f 6 6 0 0 0 0 1 NA 2 0 InChI=1S/C12H17NO/c1-10-12(14-9-8-13(10)2)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3/t10-,12+/m0/s1 C[C@H]1[C@@H](OCCN1C)C1=CC=CC=C1 10 45 MFOCDFTXLCYLKU-CMPLNLGQSA-N OFP 429 CH6O7P2 192 3409 -1 -1.15 15468-10-7 135.29 0 oxidronic acid 1 -dronic acid " -INDIGO-08151712092D 10 9 0 0 0 0 0 0 0 0999 V2000 1.5395 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 -1.2375 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 -1.9520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 -0.5230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 M END " f 0 1 0 0 0 0 2 NA 7 5 InChI=1S/CH6O7P2/c2-1(9(3,4)5)10(6,7)8/h1-2H,(H2,3,4,5)(H2,6,7,8) OC(P(O)(O)=O)P(O)(O)=O 2 1 HJZKOAYDRQLPME-UHFFFAOYSA-N 430 C6H8O7 192.123 666 -2 -0.26 77-92-9 132.13 0 citric acid 181 " -INDIGO-08151712092D 13 12 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -1.5610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4281 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -2.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 -1.1478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -2.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4281 -1.1478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 7 13 2 0 0 0 0 M END " A key intermediate in metabolism. It is an acid compound found in citrus fruits. The salts of citric acid (citrates) can be used as anticoagulants due to their calcium chelating ability. f 0 3 3 0 0 3 5 NA 7 4 InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) OC(=O)CC(O)(CC(O)=O)C(O)=O 3 174 KRKNYBCHXYNGOX-UHFFFAOYSA-N OFP 431 C12H16O2 192.258 3293 3.37 -3.47 1553-60-2 37.3 0 ibufenac -ac " -INDIGO-08151712092D 14 14 0 0 0 0 0 0 0 0999 V2000 1.4289 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 M END " used in the treatment of rheumatism; also possesses antipyretic properties; minor descriptor (75-84); on-line & Index Medicus search PHENYLACETATES (75-84); RN given refers to parent cpd f 6 5 1 0 0 1 4 NA 2 1 InChI=1S/C12H16O2/c1-9(2)7-10-3-5-11(6-4-10)8-12(13)14/h3-6,9H,7-8H2,1-2H3,(H,13,14) CC(C)CC1=CC=C(CC(O)=O)C=C1 7 CYWFCPPBTWOZSF-UHFFFAOYSA-N 432 C11H16N2O 192.262 2686 0.26 -2.08 41708-72-9 55.12 0 tocainide -cain- " -INDIGO-08151712092D 14 14 0 0 0 0 0 0 0 0999 V2000 0.3585 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -3.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -3.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -3.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -2.8002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -3.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -4.7114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -3.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -4.7114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -5.1252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 2 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 2 0 0 0 0 11 14 2 0 0 0 0 13 14 1 0 0 0 0 M END " An antiarrhythmic agent which exerts a potential- and frequency-dependent block of SODIUM CHANNELS. t 6 4 1 0 0 1 2 NA 3 2 InChI=1S/C11H16N2O/c1-7-5-4-6-8(2)10(7)13-11(14)9(3)12/h4-6,9H,12H2,1-3H3,(H,13,14) CC(N)C(=O)NC1=C(C)C=CC=C1C 8 BUJAGSGYPOAWEI-UHFFFAOYSA-N OFM 434 C8H4N2S2 192.25 3033 4.77 -4.24 4044-65-9 24.72 0 bitoscanate " -INDIGO-08151712092D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.7145 2.8875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.0625 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 2 0 0 0 0 M END " anthelmintic; minor descriptor (75-83); on-line & Index Medicus search THIOCYANATES (75-83); structure f 6 0 0 2 0 0 2 NA 2 0 InChI=1S/C8H4N2S2/c11-5-9-7-1-2-8(4-3-7)10-6-12/h1-4H S=C=NC1=CC=C(C=C1)N=C=S 10 OMWQUXGVXQELIX-UHFFFAOYSA-N 5979 C47H80O17 917.14 5571 2.24 -4.77 84878-61-5 208.75 3 maduramicin " -INDIGO-07272214422D 71 77 0 0 1 0 0 0 0 0999 V2000 -4.3039 -0.9832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2607 -0.1593 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0892 0.6477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2687 0.7339 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8562 1.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2687 2.1628 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4437 2.1628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0937 2.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5062 2.8773 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3312 2.8773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7437 3.5918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0937 3.5918 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5062 4.3063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0937 5.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2687 3.5918 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8562 4.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8562 2.8773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9332 -0.0198 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7196 -0.8167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5463 -0.5718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1262 -0.1913 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3811 -0.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0400 0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2330 0.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8205 0.0862 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5248 -0.6840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3725 -0.5269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1715 -0.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7846 1.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2695 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6820 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5070 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9195 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9195 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7445 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5070 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0945 -1.0164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6820 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9195 -1.0164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7445 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5070 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3320 -1.7309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9195 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5070 -3.1599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2823 -3.4420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3638 -3.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9958 -4.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7710 -4.2205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -5.3151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6820 -3.1599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2695 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2695 -2.4454 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4445 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0320 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6820 -1.7309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2695 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4445 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7846 -0.2549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0144 -0.4949 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9282 0.3256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1006 -1.3153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8543 -1.6509 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3930 -2.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4478 -2.2240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5218 -1.1660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2754 -1.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4355 -0.3455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6818 -0.0099 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5956 0.8105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 6 0 0 0 6 5 1 6 0 0 0 6 7 1 1 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 6 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 1 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 6 0 0 0 15 17 1 0 0 0 0 6 17 1 0 0 0 0 4 18 1 0 0 0 0 18 19 1 1 0 0 0 18 20 1 0 0 0 0 2 20 1 0 0 0 0 18 21 1 6 0 0 0 21 22 1 1 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 1 0 0 0 25 27 1 0 0 0 0 21 27 1 6 0 0 0 25 28 1 6 0 0 0 28 29 1 1 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 6 0 0 0 34 36 1 0 0 0 0 36 37 1 1 0 0 0 36 38 1 0 0 0 0 38 39 1 6 0 0 0 38 40 1 0 0 0 0 32 40 1 0 0 0 0 38 41 1 1 0 0 0 41 42 1 1 0 0 0 43 41 1 6 0 0 0 43 44 1 1 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 1 0 0 0 46 48 1 6 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 2 0 0 0 0 46 52 1 0 0 0 0 52 53 1 1 0 0 0 52 54 1 0 0 0 0 54 55 1 6 0 0 0 55 56 1 0 0 0 0 54 57 1 0 0 0 0 43 57 1 0 0 0 0 57 58 1 1 0 0 0 58 59 1 0 0 0 0 32 60 1 6 0 0 0 28 60 1 6 0 0 0 2 61 1 1 0 0 0 61 62 1 6 0 0 0 61 63 1 6 0 0 0 63 64 1 0 0 0 0 64 65 1 1 0 0 0 64 66 1 6 0 0 0 64 67 1 0 0 0 0 67 68 1 6 0 0 0 67 69 1 0 0 0 0 69 70 1 0 0 0 0 61 70 1 0 0 0 0 70 71 1 6 0 0 0 M END " Isolated from Actinomadura rubra f 0 46 1 0 0 1 13 NA 17 4 InChI=1S/C47H80O17/c1-23-18-24(2)45(9,51)61-36(23)31-19-32(58-35-20-30(53-10)40(55-12)28(6)57-35)42(59-31)44(8)15-14-33(60-44)43(7)16-17-46(64-43)21-29(48)25(3)37(62-46)26(4)38-41(56-13)39(54-11)27(5)47(52,63-38)22-34(49)50/h23-33,35-42,48,51-52H,14-22H2,1-13H3,(H,49,50)/t23-,24+,25+,26+,27-,28-,29-,30-,31+,32-,33+,35+,36-,37-,38-,39-,40-,41-,42+,43-,44-,45-,46+,47+/m0/s1 [H][C@@]1(C[C@H](O[C@]2([H])C[C@H](OC)[C@@H](OC)[C@H](C)O2)[C@@]([H])(O1)[C@]1(C)CC[C@@]([H])(O1)[C@]1(C)CC[C@]2(C[C@H](O)[C@@H](C)[C@]([H])(O2)[C@@H](C)[C@]2([H])O[C@](O)(CC(O)=O)[C@@H](C)[C@H](OC)[C@H]2OC)O1)[C@@]1([H])O[C@](C)(O)[C@H](C)C[C@@H]1C 40 RWVUEZAROXKXRT-VQLSFVLHSA-N 5217 5313 1420706-45-1 patisiran -siran Patisiran is a double-stranded siRNA that causes degradation of mutant and wild-type TTR mRNA through RNA interference, which results in a reduction of serum TTR protein and TTR protein deposits in tissues. f NA 435 C6H11NO6 193.155 1309 -3.34 0.21 3789-97-7 133.24 0 glucuronamide " -INDIGO-08151712092D 13 13 0 0 0 0 0 0 0 0999 V2000 0.5761 -1.4039 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1383 -0.9914 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5761 -2.2289 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2906 -0.9914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8528 -1.4039 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1383 -0.1664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2906 -2.6414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1383 -2.6414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8528 -2.2289 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5673 -0.9914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0051 -2.2289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2906 -3.4664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5673 -2.6414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 6 0 0 0 5 2 1 0 0 0 0 2 6 1 1 0 0 0 3 7 1 1 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 6 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 9 13 1 1 0 0 0 8 9 1 0 0 0 0 M END " f 0 5 1 0 0 1 1 NA 7 5 InChI=1S/C6H11NO6/c7-5(11)4-2(9)1(8)3(10)6(12)13-4/h1-4,6,8-10,12H,(H2,7,11)/t1-,2-,3+,4-,6+/m0/s1 NC(=O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O 5 VOIFKEWOFUNPBN-QIUUJYRFSA-N 436 C10H11NO3 193.202 355 0.72 -2.34 3440-28-6 66.4 0 betamipron " -INDIGO-08151712092D 14 14 0 0 0 0 0 0 0 0999 V2000 -0.7170 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4319 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4319 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8617 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8617 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8597 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 M END " f 6 2 2 0 0 2 4 NA 4 2 InChI=1S/C10H11NO3/c12-9(13)6-7-11-10(14)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,14)(H,12,13) OC(=O)CCNC(=O)C1=CC=CC=C1 9 CWXYHOHYCJXYFQ-UHFFFAOYSA-N 437 C10H11NO3 193.202 84 0.43 -2.46 18699-02-0 66.4 0 actarit -arit " -INDIGO-08151712092D 14 14 0 0 0 0 0 0 0 0999 V2000 1.4289 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 M END " f 6 2 2 0 0 2 3 NA 4 2 InChI=1S/C10H11NO3/c1-7(12)11-9-4-2-8(3-5-9)6-10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14) CC(=O)NC1=CC=C(CC(O)=O)C=C1 9 MROJXXOCABQVEF-UHFFFAOYSA-N 438 C11H15NO2 193.246 3051 2.98 -2.76 94-25-7 52.32 0 butamben 8 -caine " -INDIGO-08151712092D 14 14 0 0 0 0 0 0 0 0999 V2000 -0.3563 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3584 -1.9741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0730 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7857 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -2.7994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7877 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5024 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7857 -3.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5024 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5024 -2.7994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2171 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2171 -3.2130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 M END " f 6 4 1 0 0 1 5 NA 3 1 InChI=1S/C11H15NO2/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7H,2-3,8,12H2,1H3 CCCCOC(=O)C1=CC=C(N)C=C1 8 7 IUWVALYLNVXWKX-UHFFFAOYSA-N 5990 C12H16N2S 220.33 5582 3.53 -3.55 20574-50-9 15.6 0 morantel -antel " -INDIGO-07272214422D 15 16 0 0 0 0 0 0 0 0999 V2000 2.0367 2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 2.4134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 3.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 3.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 3.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 2.4134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8476 -0.5465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6322 -0.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5926 -1.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7676 -1.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5127 -0.5465 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 11 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 10 15 4 0 0 0 0 M END " Antinematodal agent used mainly for livestock f 4 5 3 0 0 1 2 NA 2 0 InChI=1S/C12H16N2S/c1-10-6-9-15-11(10)4-5-12-13-7-3-8-14(12)2/h4-6,9H,3,7-8H2,1-2H3/b5-4+ CN1CCCN=C1\C=C\C2=C(C)C=CS2 13 NVEPPWDVLBMNMB-SNAWJCMRSA-N 4805 5025 123774-72-1 sargramostim 4 -gramostim a glycosylated form of recombinant GM-CSF; used to treat drug-induced agranulocytosis; amino acid sequence known f NA 2 5981 C32H40N2O 468.685 5573 7.4 -6.87 147116-67-4 24.5 1 maropitant -pitant " -INDIGO-07272214422D 35 39 0 0 1 0 0 0 0 0999 V2000 0.0962 3.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6183 3.5459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3328 3.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0473 3.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7617 3.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7617 2.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0473 1.8959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3328 2.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6183 1.8959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6183 1.0709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0962 0.6584 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8106 1.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5251 0.6584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5251 -0.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8106 -0.5791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9481 -0.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9481 0.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0962 -0.1666 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6183 -0.5791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6183 -1.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0962 -1.8166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0962 -2.6416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6183 -3.0541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3328 -2.6416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3328 -1.8166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3328 -0.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0473 -0.5791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7617 -0.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7617 0.6584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0473 1.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3328 0.6584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4762 1.8959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1907 1.4834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0637 1.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8887 2.6104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 10 1 1 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 15 18 1 0 0 0 0 11 18 1 0 0 0 0 18 19 1 1 0 0 0 19 20 1 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 20 25 4 0 0 0 0 19 26 1 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 26 31 4 0 0 0 0 6 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 M END " Neurokinin-1 receptor antagonist for treatment and prevention of emesis f 18 14 0 0 0 0 8 NA 3 1 InChI=1S/C32H40N2O/c1-32(2,3)27-15-16-28(35-4)26(21-27)22-33-30-25-17-19-34(20-18-25)31(30)29(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-16,21,25,29-31,33H,17-20,22H2,1-4H3/t30-,31-/m0/s1 COC1=CC=C(C=C1CN[C@H]2C3CCN(CC3)[C@H]2C(C4=CC=CC=C4)C5=CC=CC=C5)C(C)(C)C 27 OMPCVMLFFSQFIX-CONSDPRKSA-N 5982 C14H16N2 212.296 5574 3.21 -3.48 104054-27-5 28.68 0 atipamezole " -INDIGO-07272214422D 16 18 0 0 0 0 0 0 0 0999 V2000 -1.0700 0.6611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2415 -0.1459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -1.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -0.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2415 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1553 -2.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9090 -2.4060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4610 -1.7929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0485 -1.0784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 6 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 5 11 4 0 0 0 0 3 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 12 16 4 0 0 0 0 M STY 1 1 DAT M SLB 1 1 1 M SAL 1 1 16 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DA ALL 1 1 M SED 1 IMPL_H1 M END " f 9 5 0 0 0 0 2 NA 2 1 InChI=1S/C14H16N2/c1-2-14(13-9-15-10-16-13)7-11-5-3-4-6-12(11)8-14/h3-6,9-10H,2,7-8H2,1H3,(H,15,16) CCC1(CC2=C(C1)C=CC=C2)C3=CN=CN3 15 HSWPZIDYAHLZDD-UHFFFAOYSA-N 440 C10H15N3O 193.25 3536 1.09 -1.27 159912-53-5 48.62 0 sabcomeline -meline " -INDIGO-08151712092D 14 15 0 0 0 0 0 0 0 0999 V2000 -0.0021 -2.3959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -1.9843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -3.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -1.9843 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4273 -2.3959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0018 -4.3113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4293 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1419 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7262 -1.8061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4293 -0.7372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1918 -1.3597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 3 6 3 0 0 0 0 4 1 1 6 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 M END " selective for M1 receptors; RN refers to (R,S)-isomer f 0 8 1 1 0 1 2 NA 4 0 InChI=1S/C10H15N3O/c1-14-12-10(6-11)9-7-13-4-2-8(9)3-5-13/h8-9H,2-5,7H2,1H3/b12-10+/t9-/m0/s1 CO\N=C(/C#N)[C@H]1CN2CCC1CC2 11 IQWCBYSUUOFOMF-QTLFRQQHSA-N 441 C21H32N2O5S 424.56 3699 4876-45-3 camphotamide f NA 4806 5026 145941-26-0 oprelvekin -elvekin Oprelvekin is a recombinant human Interleukin-11. Interleukin eleven (IL-11) is a thrombopoietic growth factor that directly stimulates the proliferation of hematopoietic stem cells and megakaryocyte progenitor cells and induces megakaryocyte maturation resulting in increased platelet production. f NA 4734 4961 565451-13-0 raxibacumab 3 is a human IgG1lambda monoclonal antibody directed against protective antigen, a component of the anthrax toxin. f NA 2 442 C12H19NO 193.29 3189 2.01 -1.31 7681-79-0 23.47 0 etafedrine -drine " -INDIGO-08151712092D 14 14 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 11 14 2 0 0 0 0 12 14 1 0 0 0 0 M END " f 6 6 0 0 0 0 4 NA 2 1 InChI=1S/C12H19NO/c1-4-13(3)10(2)12(14)11-8-6-5-7-9-11/h5-10,12,14H,4H2,1-3H3 CCN(C)C(C)C(O)C1=CC=CC=C1 6 IRVLBORJKFZWMI-UHFFFAOYSA-N 443 C6H6N6O2 194.154 2589 -0.81 -1.58 85622-93-1 105.94 0 temozolomide 98 " -INDIGO-08151712092D 14 15 0 0 0 0 0 0 0 0999 V2000 1.7861 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -2.7968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -4.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -3.2101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -2.7968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 M END " Temozolomide is not directly active but undergoes rapid nonenzymatic conversion at physiologic pH to the reactive compound 5-(3-methyltriazen1-yl)-imidazole-4-carboxamide (MTIC). The cytotoxicity of MTIC is thought to be primarily due to alkylation of DNA. f 3 1 2 0 0 2 1 NA 8 1 InChI=1S/C6H6N6O2/c1-11-6(14)12-2-8-3(4(7)13)5(12)9-10-11/h2H,1H3,(H2,7,13) CN1N=NC2=C(N=CN2C1=O)C(N)=O 12 16 BPEGJWRSRHCHSN-UHFFFAOYSA-N OFP 445 C9H10N2O3 194.19 165 -0.25 -1.79 61-78-9 92.42 0 aminohippuric acid " -INDIGO-08151712092D 14 14 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7147 -1.9741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7147 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4294 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4294 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7147 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1440 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1440 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4294 -3.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8587 -1.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1440 -2.7993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1440 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8587 -3.2130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 M END " The glycine amide of 4-aminobenzoic acid. Its sodium salt is used as a diagnostic aid to measure effective renal plasma flow (ERPF) and excretory capacity. f 6 1 2 0 0 2 3 NA 5 3 InChI=1S/C9H10N2O3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5,10H2,(H,11,14)(H,12,13) NC1=CC=C(C=C1)C(=O)NCC(O)=O 9 HSMNQINEKMPTIC-UHFFFAOYSA-N OFM 446 C8H10N4O2 194.194 1015 0.4 -1.53 41078-02-8 78.09 0 enprofylline -fylline " -INDIGO-08151712092D 14 15 0 0 0 0 0 0 0 0999 V2000 -0.3564 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0754 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -3.2140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -3.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7883 -3.2140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7883 -2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -4.4513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 10 11 1 0 0 0 0 11 14 2 0 0 0 0 12 13 2 0 0 0 0 M END " f 3 3 2 0 0 2 2 NA 6 2 InChI=1S/C8H10N4O2/c1-2-3-12-6-5(9-4-10-6)7(13)11-8(12)14/h4H,2-3H2,1H3,(H,9,10)(H,11,13,14) CCCN1C2=C(N=CN2)C(=O)NC1=O 12 SIQPXVQCUCHWDI-UHFFFAOYSA-N 664 C14H13N3 223.279 1126 1.77 -2.81 102676-47-1 41.61 0 fadrozole -rozole " -INDIGO-08151712092D 17 19 0 0 0 0 0 0 0 0999 V2000 -0.4714 -3.5357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1859 -3.9482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1859 -4.7732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4714 -5.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2430 -4.7732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2430 -3.9482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7990 -3.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4634 -2.6425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6430 -2.7287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9575 -3.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6720 -3.9482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3865 -3.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3865 -2.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6720 -2.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9575 -2.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1010 -2.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8154 -1.8857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 5 1 0 0 0 0 6 1 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 1 9 1 0 0 0 0 2 7 2 0 0 0 0 6 10 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 13 16 1 0 0 0 0 16 17 3 0 0 0 0 M END " A selective aromatase inhibitor effective in the treatment of estrogen-dependent disease including breast cancer. t 9 4 0 1 0 0 1 NA 3 0 InChI=1S/C14H13N3/c15-8-11-4-6-12(7-5-11)14-3-1-2-13-9-16-10-17(13)14/h4-7,9-10,14H,1-3H2 N#CC1=CC=C(C=C1)C1CCCC2=CN=CN12 16 CLPFFLWZZBQMAO-UHFFFAOYSA-N 447 C8H10N4O2 194.194 463 -0.04 -1.25 58-08-2 58.44 0 caffeine 534 " -INDIGO-08151712092D 14 15 0 0 0 0 0 0 0 0999 V2000 -0.3984 0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.9521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -0.2854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 -1.5229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 M END " A methylxanthine naturally occurring in some beverages and also used as a pharmacological agent. Caffeine's most notable pharmacological effect is as a central nervous system stimulant, increasing alertness and producing agitation. It also relaxes SMOOTH MUSCLE, stimulates CARDIAC MUSCLE, stimulates DIURESIS, and appears to be useful in the treatment of some types of headache. Several cellular actions of caffeine have been observed, but it is not entirely clear how each contributes to its pharmacological profile. Among the most important are inhibition of cyclic nucleotide PHOSPHODIESTERASES, antagonism of ADENOSINE RECEPTORS, and modulation of intracellular calcium handling. f 3 3 2 0 0 2 0 NA 6 0 InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 CN1C=NC2=C1C(=O)N(C)C(=O)N2C 12 520 RYYVLZVUVIJVGH-UHFFFAOYSA-N OFP 448 C10H14N2O2 194.234 3437 0.85 -1.93 103-97-9 64.35 0 phenamine " -INDIGO-08151712092D 14 14 0 0 0 0 0 0 0 0999 V2000 1.0727 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M END " f 6 3 1 0 0 1 4 NA 4 2 InChI=1S/C10H14N2O2/c1-2-14-9-5-3-8(4-6-9)12-10(13)7-11/h3-6H,2,7,11H2,1H3,(H,12,13) CCOC1=CC=C(NC(=O)CN)C=C1 8 LQJARUQXWJSDFL-UHFFFAOYSA-N 449 C13H10N2 194.237 160 3.09 -3.41 90-45-9 38.91 0 aminoacridine -crine " -INDIGO-08151712092D 15 17 0 0 0 0 0 0 0 0999 V2000 2.1434 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 2 15 1 0 0 0 0 10 15 1 0 0 0 0 M END " A highly fluorescent anti-infective dye used clinically as a topical antiseptic and experimentally as a mutagen, due to its interaction with DNA. It is also used as an intracellular pH indicator. f 13 0 0 0 0 0 0 NA 2 1 InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15) NC1=C2C=CC=CC2=NC2=CC=CC=C12 16 XJGFWWJLMVZSIG-UHFFFAOYSA-N 451 C12H18O2 194.274 1374 3.9 -2.63 136-77-6 40.46 0 hexylresorcinol 2 " -INDIGO-08151712092D 14 14 0 0 0 0 0 0 0 0999 V2000 -0.3585 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5011 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -3.2140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 M END " A substituted dihydroxybenzene used topically as an antiseptic for the treatment of minor skin infections. f 6 6 0 0 0 0 5 NA 2 2 InChI=1S/C12H18O2/c1-2-3-4-5-6-10-7-8-11(13)9-12(10)14/h7-9,13-14H,2-6H2,1H3 CCCCCCC1=C(O)C=C(O)C=C1 6 2 WFJIVOKAWHGMBH-UHFFFAOYSA-N 5466 5365 1690318-25-2 crizanlizumab 1 -zumab Crizanlizumab-tmca is a humanized IgG2 kappa monoclonal antibody that binds to P-selectin and blocks interactions with its ligands including P-selectin glycoprotein ligand 1. Binding P-selectin on the surface of the activated endothelium and platelets blocks interactions between endothelial cells, platelets, red blood cells, and leukocytes. f NA 1 453 C9H9NO4 195.174 3538 0.06 -2.09 25395-22-6 89.62 0 salamidacetic acid sal- " -INDIGO-08151712092D 14 14 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 M END " f 6 1 2 0 0 2 4 NA 5 2 InChI=1S/C9H9NO4/c10-9(13)6-3-1-2-4-7(6)14-5-8(11)12/h1-4H,5H2,(H2,10,13)(H,11,12) NC(=O)C1=C(OCC(O)=O)C=CC=C1 8 RLISWLLILOTWGG-UHFFFAOYSA-N 454 C7H18NO8Sb 365.98 1669 133-51-7 117.76 meglumine antimonate ANTIMONY salt of meglumine that is used in the treatment of LEISHMANIASIS. f NA 455 C10H13NO3 195.218 3049 0.99 -1.95 4663-83-6 58.56 0 buramate " -INDIGO-08151712092D 14 14 0 0 0 0 0 0 0 0999 V2000 -1.0734 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7863 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5012 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.5630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 M END " f 6 3 1 0 0 1 5 NA 4 2 InChI=1S/C10H13NO3/c12-6-7-14-10(13)11-8-9-4-2-1-3-5-9/h1-5,12H,6-8H2,(H,11,13) OCCOC(=O)NCC1=CC=CC=C1 9 YFLRYAVDPKONNX-UHFFFAOYSA-N 5983 C13H21AsN8S2 428.41 5575 2.01 -3.36 128470-15-5 154.78 0 melarsomine " -INDIGO-07272214422D 24 25 0 0 0 0 0 0 0 0999 V2000 5.4457 -1.6954 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5259 -2.6309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7959 -3.4105 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.6061 -3.5664 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 8.1462 -2.9427 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9563 -3.0986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4964 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3065 -2.6309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8761 -4.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6863 -4.5018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9563 -5.2814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4162 -5.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6863 -6.6846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1462 -7.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4162 -8.0878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8761 -8.7114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1462 -9.4910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0660 -8.5555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7959 -7.7760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9858 -7.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3360 -7.1523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6061 -5.7491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3360 -4.9696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 17 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 1 0 0 0 0 20 22 4 0 0 0 0 15 22 4 0 0 0 0 13 23 4 0 0 0 0 23 24 4 0 0 0 0 10 24 4 0 0 0 0 M END " f 9 4 0 0 0 0 9 NA 8 5 InChI=1S/C13H21AsN8S2/c15-5-7-23-14(24-8-6-16)9-1-3-10(4-2-9)19-13-21-11(17)20-12(18)22-13/h1-4H,5-8,15-16H2,(H5,17,18,19,20,21,22) NCCS[As](SCCN)C1=CC=C(NC2=NC(N)=NC(N)=N2)C=C1 12 MGEOLZFMLHYCFZ-UHFFFAOYSA-N 5984 C25H32O4 396.527 5576 4.21 -5.43 2919-66-6 60.44 0 melengestrol acetate -gest- " -INDIGO-07272214422D 32 35 0 0 1 0 0 0 0 0999 V2000 3.1508 0.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6826 0.2174 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3340 -0.2889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0168 0.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7927 -0.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7875 0.9666 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7280 1.7894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4108 2.2524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3513 3.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1532 1.8925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5996 1.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1315 0.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2825 1.5747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9629 0.9934 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3228 1.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4311 1.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6190 1.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3387 0.7029 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0584 -0.0730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8705 0.0722 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4023 -0.5585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5902 -0.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7781 -0.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4978 -1.6248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2463 -0.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4342 -0.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0976 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9098 0.1221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1827 1.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9948 1.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5266 0.5577 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8069 1.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 6 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 6 11 1 1 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 6 14 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 1 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 6 0 0 0 18 20 1 0 0 0 0 2 20 1 0 0 0 0 20 21 1 1 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 18 31 1 0 0 0 0 25 31 1 0 0 0 0 31 32 1 1 0 0 0 M END " f 0 16 9 0 0 3 3 NA 4 0 InChI=1S/C25H32O4/c1-14-11-19-20(23(5)9-7-18(28)13-21(14)23)8-10-24(6)22(19)12-15(2)25(24,16(3)26)29-17(4)27/h11,13,19-20,22H,2,7-10,12H2,1,3-6H3/t19-,20+,22+,23-,24+,25+/m1/s1 [H][C@@]12CC(=C)[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]3([H])[C@@]2([H])C=C(C)C4=CC(=O)CC[C@]34C 26 UDKABVSQKJNZBH-DWNQPYOZSA-N 5985 C24H32N2O5 428.529 5577 2.53 -3.44 1178-28-5 73.02 0 metoserpate -serpine " -INDIGO-07272214422D 34 38 0 0 1 0 0 0 0 0999 V2000 4.3128 -0.0589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1234 -0.2126 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9339 -0.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4723 0.2588 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2829 0.1050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8213 0.7301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2002 1.0376 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7386 1.6627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4664 2.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3896 1.1913 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1175 1.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6559 2.5952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3069 2.1239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0348 2.9027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8512 0.5662 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6618 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0407 0.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5023 0.0949 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9638 -0.5302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7744 -0.6840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2360 -1.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4254 -1.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1533 -0.3765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6917 0.2486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2636 0.9538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4606 0.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3924 -0.0576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6463 -0.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0316 0.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0365 0.8826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6414 1.3527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3875 1.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7826 1.2347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5850 -0.8377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 1 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 1 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 6 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 10 15 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 1 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 6 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 4 0 0 0 0 18 24 1 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 23 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 30 33 4 0 0 0 0 26 33 4 0 0 0 0 20 34 1 0 0 0 0 2 34 1 0 0 0 0 M STY 1 1 DAT M SLB 1 1 1 M SAL 1 1 25 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DA ALL 1 1 M SED 1 IMPL_H1 M END " f 8 15 1 0 0 1 5 NA 7 1 InChI=1S/C24H32N2O5/c1-28-14-5-6-15-16-7-8-26-12-13-9-20(29-2)23(30-3)21(24(27)31-4)17(13)11-19(26)22(16)25-18(15)10-14/h5-6,10,13,17,19-21,23,25H,7-9,11-12H2,1-4H3/t13-,17+,19-,20+,21+,23+/m1/s1 [H][C@]12C[C@H](OC)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]3([H])N(CCC4=C3NC5=C4C=CC(OC)=C5)C2 26 FPGCYQVKNKEGRQ-SXLQGMKLSA-N 456 C10H13NO3 195.218 1792 -1.67 -1.9 672-87-7 83.55 0 metirosine 1 " -INDIGO-08151712092D 14 14 0 0 0 0 0 0 0 0999 V2000 0.3337 -1.5865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0502 -2.0001 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3808 -2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8097 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0502 -2.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7646 -2.4115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0932 -1.5865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3808 -2.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5241 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8097 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8097 -2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0932 -3.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8097 -2.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5241 -3.2365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 6 0 0 0 2 6 1 1 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M END " An inhibitor of the enzyme TYROSINE 3-MONOOXYGENASE, and consequently of the synthesis of catecholamines. It is used to control the symptoms of excessive sympathetic stimulation in patients with PHEOCHROMOCYTOMA. (Martindale, The Extra Pharmacopoeia, 30th ed) f 6 3 1 0 0 1 3 NA 4 3 InChI=1S/C10H13NO3/c1-10(11,9(13)14)6-7-2-4-8(12)5-3-7/h2-5,12H,6,11H2,1H3,(H,13,14)/t10-/m0/s1 C[C@](N)(CC1=CC=C(O)C=C1)C(O)=O 7 1 NHTGHBARYWONDQ-JTQLQIEISA-N OFP 457 C9H13N3O2 195.222 3671 0.4 -0.22 550-28-7 66.64 0 amisometradine " -INDIGO-08151712092D 14 14 0 0 0 0 0 0 0 0999 V2000 -1.1365 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0331 -2.0758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4200 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7475 -1.6643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0331 -2.9008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2924 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4200 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2924 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0089 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1365 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2924 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7234 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0089 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7234 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 M END " f 0 3 6 0 0 2 2 NA 5 1 InChI=1S/C9H13N3O2/c1-6(2)5-12-7(10)4-8(13)11(3)9(12)14/h4H,1,5,10H2,2-3H3 CN1C(=O)C=C(N)N(CC(C)=C)C1=O 9 FXNYSZHYMGWWEZ-UHFFFAOYSA-N 458 C9H13N3O2 195.222 169 0.53 -0.23 642-44-4 66.64 0 aminometradine " -INDIGO-08151712092D 14 14 0 0 0 0 0 0 0 0999 V2000 1.0734 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7883 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -3.2140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -3.2140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 M END " f 0 3 6 0 0 2 3 NA 5 1 InChI=1S/C9H13N3O2/c1-3-5-12-7(10)6-8(13)11(4-2)9(12)14/h3,6H,1,4-5,10H2,2H3 CCN1C(=O)C=C(N)N(CC=C)C1=O 9 NGXUUAFYUCOICP-UHFFFAOYSA-N 491 C12H11NO2 201.225 3066 2.38 -3.34 63-25-2 38.33 0 carbaryl " -INDIGO-08151712092D 15 16 0 0 0 0 0 0 0 0999 V2000 -1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 M END " A carbamate insecticide and parasiticide. It is a potent anticholinesterase agent belonging to the carbamate group of reversible cholinesterase inhibitors. It has a particularly low toxicity from dermal absorption and is used for control of head lice in some countries. f 10 1 1 0 0 1 2 NA 3 1 InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14) CNC(=O)OC1=CC=CC2=C1C=CC=C2 14 CVXBEEMKQHEXEN-UHFFFAOYSA-N 459 C12H21NO 195.306 3818 2.15 -1.81 534-84-9 20.31 0 pimeclone " -INDIGO-08151712092D 14 15 0 0 0 0 0 0 0 0999 V2000 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 6 1 0 0 0 0 7 2 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 M END " t 0 11 1 0 0 1 2 NA 2 0 InChI=1S/C12H21NO/c14-12-7-3-2-6-11(12)10-13-8-4-1-5-9-13/h11H,1-10H2 O=C1CCCCC1CN1CCCCC1 9 PRFPQYGTPKDLHJ-UHFFFAOYSA-N 460 C5H11NO2Se 196.119 3544 -1.89 -0.25 3211-76-5 63.32 0 selenomethionine 3 " -INDIGO-08151712092D 9 8 0 0 0 0 0 0 0 0999 V2000 -0.7170 -1.9747 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4319 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 -2.8002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1468 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4319 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7129 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.5630 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 6 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 M END " Diagnostic aid in pancreas function determination. f 0 4 1 0 0 1 4 NA 3 2 InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 C[Se]CC[C@H](N)C(O)=O 1 3 RJFAYQIBOAGBLC-BYPYZUCNSA-N OFM 461 C6H12O7 196.155 3264 -3.11 -0.09 526-95-4 138.45 1 gluconic acid " -INDIGO-08151712092D 13 12 0 0 1 0 0 0 0 0999 V2000 1.0461 1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 1.4289 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4750 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 1.8414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1895 2.6664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 1.4289 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9039 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 1.8414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6184 2.6664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0474 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 6 0 0 0 3 5 1 0 0 0 0 5 6 1 1 0 0 0 5 7 1 0 0 0 0 7 8 1 1 0 0 0 7 9 1 0 0 0 0 9 10 1 1 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END " zinc gluconate has anti-inflammatory activity; RN given refers to (D)-isomer; all RRs refers to (D)-isomer unless otherwise noted f 0 5 1 0 0 1 5 NA 7 6 InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1 OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O 1 RGHNJXZEOKUKBD-SQOUGZDYSA-N 5986 C20H30O2 302.458 5578 3.73 -4.19 3704-09-04 37.3 0 mibolerone -bol- " -INDIGO-07272214422D 26 29 0 0 1 0 0 0 0 0999 V2000 2.5615 -2.7373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0297 -3.3680 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3784 -3.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6955 -3.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9249 -2.6189 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1127 -2.4737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9844 -1.7960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7494 -2.5921 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3895 -1.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2812 -1.9614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0934 -2.1066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3737 -2.8825 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6540 -3.6584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1858 -3.0277 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9055 -2.2518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7176 -2.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5297 -2.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8100 -3.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6221 -3.4634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2782 -3.9489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4661 -3.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9343 -4.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1221 -4.2891 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5903 -4.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8418 -3.5132 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3100 -4.1439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 1 0 0 0 5 7 1 6 0 0 0 5 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 6 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 1 0 0 0 12 14 1 0 0 0 0 14 15 1 6 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 14 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 1 0 0 0 23 25 1 0 0 0 0 2 25 1 0 0 0 0 12 25 1 0 0 0 0 25 26 1 6 0 0 0 M END " prevents estrus in animals prevents experimental lymphoid leukosis f 0 17 3 0 0 1 0 NA 2 1 InChI=1S/C20H30O2/c1-12-10-13-11-14(21)4-5-15(13)16-6-8-19(2)17(18(12)16)7-9-20(19,3)22/h11-12,15-18,22H,4-10H2,1-3H3/t12-,15+,16-,17+,18-,19+,20+/m1/s1 [H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@]3([H])[C@@]4([H])CCC(=O)C=C4C[C@@H](C)[C@@]23[H] 22 PTQMMNYJKCSPET-OMHQDGTGSA-N 6130 C53H87NO19 1042.267 5643 4.91 -4.46 63409-12-1 250.81 3 tylvalosin " -INDIGO-07272214432D 75 78 0 0 1 0 0 0 0 0999 V2000 2.1434 -4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0980 -6.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4323 -6.9627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4289 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -6.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8579 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5724 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0013 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2881 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4315 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8605 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -6.1875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8605 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -6.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4315 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -6.1875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0026 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -5.3625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8592 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0013 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 1 0 0 0 4 6 1 6 0 0 0 4 7 1 0 0 0 0 7 8 1 6 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 7 15 1 0 0 0 0 15 16 1 1 0 0 0 15 17 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 6 0 0 0 19 18 1 1 0 0 0 19 20 1 0 0 0 0 20 21 1 6 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 1 0 0 0 23 25 1 6 0 0 0 26 25 1 1 0 0 0 26 27 1 0 0 0 0 27 28 1 6 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 27 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 1 0 0 0 32 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 1 6 0 0 0 42 43 1 0 0 0 0 44 43 1 6 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 6 0 0 0 46 48 1 0 0 0 0 48 49 1 1 0 0 0 48 50 1 0 0 0 0 50 51 1 1 0 0 0 51 52 1 0 0 0 0 50 53 1 0 0 0 0 44 53 1 0 0 0 0 53 54 1 1 0 0 0 54 55 1 0 0 0 0 41 56 1 0 0 0 0 56 57 1 1 0 0 0 57 58 1 0 0 0 0 56 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 60 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 6 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 65 67 2 0 0 0 0 63 68 1 0 0 0 0 26 68 1 0 0 0 0 68 69 1 6 0 0 0 23 70 1 0 0 0 0 70 71 1 1 0 0 0 70 72 1 0 0 0 0 19 72 1 0 0 0 0 72 73 1 6 0 0 0 73 74 1 0 0 0 0 73 75 1 0 0 0 0 M END " f 0 44 9 0 0 5 19 NA 20 3 InChI=1S/C53H87NO19/c1-16-38-36(26-65-52-49(64-15)48(63-14)44(60)31(7)67-52)22-28(4)17-18-37(57)29(5)23-35(19-20-55)46(30(6)39(69-34(10)56)24-41(59)70-38)73-51-45(61)43(54(12)13)47(32(8)68-51)72-42-25-53(11,62)50(33(9)66-42)71-40(58)21-27(2)3/h17-18,20,22,27,29-33,35-36,38-39,42-52,60-62H,16,19,21,23-26H2,1-15H3/b18-17+,28-22+/t29-,30+,31-,32-,33+,35+,36-,38-,39-,42+,43-,44-,45-,46-,47-,48-,49-,50+,51+,52-,53-/m1/s1 [H][C@@]1(C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O1)O[C@@H]2[C@@H](C)O[C@@]([H])(O[C@H]3[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(C)=C\[C@H](CO[C@@H]4O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]4OC)[C@@H](CC)OC(=O)C[C@@H](OC(C)=O)[C@@H]3C)[C@H](O)[C@H]2N(C)C 41 KCJJINQANFZSAM-HZDSEHBESA-N 517 C13H19NO 205.301 874 2.85 -2.23 90-84-6 20.31 0 diethylpropion 33 -orex " -INDIGO-08151712092D 15 15 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0061 -3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0061 -4.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 M END " A appetite depressant considered to produce less central nervous system disturbance than most drugs in this therapeutic category. It is also considered to be among the safest for patients with hypertension. (From AMA Drug Evaluations Annual, 1994, p2290) t 6 6 1 0 0 1 5 NA 2 0 InChI=1S/C13H19NO/c1-4-14(5-2)11(3)13(15)12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3 CCN(CC)C(C)C(=O)C1=CC=CC=C1 7 29 XXEPPPIWZFICOJ-UHFFFAOYSA-N OFP 462 C33H46Bi2O11 1036.681 3061 6.63 -3.05 18530-30-8 159.57 bismuth camphocarbonate " -INDIGO-08151712092D 46 51 0 0 0 0 0 0 0 0999 V2000 52.5617 52.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.2762 51.9762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 52.5617 53.2127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 51.8473 51.9762 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 51.1349 52.3877 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 51.4234 51.5627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.8491 51.5627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.2526 51.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.1349 50.7377 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 51.8473 51.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.0744 50.3590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 50.4184 51.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.4184 51.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.1349 49.9127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.9907 51.5637 0.0000 Bi 0 0 0 0 0 0 0 0 0 0 0 0 54.7051 51.9762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 53.9907 50.7387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 53.9907 49.9137 0.0000 Bi 0 0 0 0 0 0 0 0 0 0 0 0 52.5280 49.3078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.2424 48.8963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 52.5280 50.1328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 51.8135 48.8963 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 51.1011 49.3078 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 51.3897 48.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.8154 48.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.2188 48.2474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.1011 47.6578 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 51.8135 48.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.0406 47.2791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 50.3846 48.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.3846 48.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.1011 46.8328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.5656 49.3372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.8512 48.9258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 55.5656 50.1622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 56.2801 48.9258 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 56.9925 49.3372 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 56.7039 48.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.2783 48.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.8748 48.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.9925 47.6872 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 56.2801 48.1008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.0530 47.3086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 57.7090 48.1008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.7090 48.9258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.9925 46.8622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 1 1 6 0 0 0 5 4 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 6 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 9 6 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 1 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 13 12 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 22 19 1 6 0 0 0 23 22 1 0 0 0 0 22 28 1 0 0 0 0 23 24 1 0 0 0 0 23 31 1 6 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 27 24 1 0 0 0 0 27 30 1 0 0 0 0 27 32 1 1 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 31 30 1 0 0 0 0 18 20 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 36 33 1 1 0 0 0 37 36 1 0 0 0 0 36 42 1 0 0 0 0 37 38 1 0 0 0 0 37 45 1 1 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 41 38 1 0 0 0 0 41 44 1 0 0 0 0 41 46 1 6 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 45 44 1 0 0 0 0 18 34 1 0 0 0 0 M END " f 0 27 6 0 0 6 11 NA 11 1 InChI=1S/3C11H16O3.2Bi.H2O.O/c3*1-10(2)6-4-5-11(10,3)8(12)7(6)9(13)14;;;;/h3*6-7H,4-5H2,1-3H3,(H,13,14);;;1H2;/q;;;2*+2;;/p-4/t3*6-,7+,11+;;;;/m111..../s1 CC1(C)[C@@H]2CC[C@@]1(C)C(=O)[C@H]2C(=O)O[Bi](O)O[Bi](OC(=O)[C@H]1[C@H]2CC[C@@](C)(C1=O)C2(C)C)OC(=O)[C@H]1[C@H]2CC[C@@](C)(C1=O)C2(C)C 33 RFUOEEHKHNHYHG-KKIOWIMLSA-J 463 C4H12N3O4P 197.131 739 -6.42 -1.3 6903-79-3 119.87 0 creatinolfosfate -fos- " -INDIGO-08151712092D 12 11 0 0 0 0 0 0 0 0999 V2000 0.3564 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -1.5630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.9747 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3745 -2.6896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -1.5630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2000 -2.6896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -0.7374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 M END " minor descriptor (75-85); on-line & Index Medicus search CREATINE/AA (75-85); RN given refers to parent cpd f 0 3 1 0 0 1 4 NA 7 4 InChI=1S/C4H12N3O4P/c1-7(4(5)6)2-3-11-12(8,9)10/h2-3H2,1H3,(H3,5,6)(H2,8,9,10) CN(CCOP(O)(O)=O)C(N)=N 4 FOIPWTMKYXWFGC-UHFFFAOYSA-N 464 C9H11NO4 197.19 1567 -2.82 -1.78 59-92-7 103.78 0 levodopa 130 -dopa " -INDIGO-08151712092D 14 14 0 0 0 0 0 0 0 0999 V2000 0.3582 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.9735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3562 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 1 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 M END " The naturally occurring form of DIHYDROXYPHENYLALANINE and the immediate precursor of DOPAMINE. Unlike dopamine itself, it can be taken orally and crosses the blood-brain barrier. It is rapidly taken up by dopaminergic neurons and converted to DOPAMINE. It is used for the treatment of PARKINSONIAN DISORDERS and is usually given with agents that inhibit its conversion to dopamine outside of the central nervous system. f 6 2 1 0 0 1 3 NA 5 4 InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1 N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O 7 55 WTDRDQBEARUVNC-LURJTMIESA-N OFP 466 C10H15NO3 197.234 3208 -0.15 -1.31 536-24-3 86.71 0 ethylnorepinephrine " -INDIGO-08151712092D 14 14 0 0 0 0 0 0 0 0999 V2000 0.3564 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -0.7375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -2.8002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5012 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -1.5630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -3.2140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 M END " f 6 4 0 0 0 0 3 NA 4 4 InChI=1S/C10H15NO3/c1-2-7(11)10(14)6-3-4-8(12)9(13)5-6/h3-5,7,10,12-14H,2,11H2,1H3 CCC(N)C(O)C1=CC(O)=C(O)C=C1 6 LENNRXOJHWNHSD-UHFFFAOYSA-N 704 C11H17NO4 227.26 909 -0.46 -1.33 22950-29-4 70.95 0 dimetofrine -frine " -INDIGO-08151712092D 16 16 0 0 0 0 0 0 0 0999 V2000 0.7149 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -1.5629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7128 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7128 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -1.5629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7128 -4.0395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -3.2140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -4.4512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 M END " proposed cardiovascular stimulant; minor descriptor (75-85); on-line & Index Medicus search ETHANOLAMINES (75-85); RN given refers to parent cpd without isomeric designation t 6 5 0 0 0 0 5 NA 5 3 InChI=1S/C11H17NO4/c1-12-6-8(13)7-4-9(15-2)11(14)10(5-7)16-3/h4-5,8,12-14H,6H2,1-3H3 CNCC(O)C1=CC(OC)=C(O)C(OC)=C1 6 ZKGDBJAHIIXDDW-UHFFFAOYSA-N 5993 C61H88Cl2O32 1404.24 5585 0.81 -3.35 11051-71-1 384.88 3 avilamycin -mycin " -INDIGO-07272214422D 95105 0 0 1 0 0 0 0 0999 V2000 -6.4302 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -7.4250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.2881 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 -7.4250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.7171 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 -10.3125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.8886 -11.1195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7091 -11.2057 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.2966 -11.9202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7091 -12.6346 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.2966 -13.3491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5341 -12.6346 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.3908 -13.4471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.9466 -11.9202 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -13.7535 -11.7487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.8398 -10.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0861 -10.5926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.5341 -11.2057 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.3093 -12.9168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4526 -13.7293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.9413 -12.3865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0446 -10.4520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4315 -9.9000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.4315 -9.0750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.1460 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1460 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4315 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.8605 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5749 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8605 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 -6.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.7171 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -6.1875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.2881 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -6.6000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8592 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.5737 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.2881 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8592 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4302 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2006 -3.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5022 -3.8701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0173 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6048 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7798 -3.8230 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3673 -3.1086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3673 -4.5375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5423 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1298 -3.8230 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5423 -3.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1298 -2.3941 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5423 -1.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6952 -2.3941 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1077 -1.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6952 -0.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1298 -0.9651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1077 -0.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6952 0.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1298 0.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1077 1.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6952 1.8927 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9327 1.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3452 1.8927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3452 0.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1702 0.4638 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9327 -0.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3452 -0.9651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9327 -1.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1077 -3.1086 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9327 -3.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6952 -3.8230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7798 -5.2520 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3673 -5.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6048 -5.2520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5022 -5.2049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0013 -5.3625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0013 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4302 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 3 1 1 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 1 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 6 0 0 0 13 12 1 6 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 6 0 0 0 15 17 1 0 0 0 0 17 18 1 6 0 0 0 17 19 1 0 0 0 0 19 20 1 6 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 23 22 1 1 0 0 0 13 23 1 0 0 0 0 19 23 1 0 0 0 0 17 24 1 1 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 13 27 1 0 0 0 0 28 27 1 1 0 0 0 11 28 1 0 0 0 0 28 29 1 0 0 0 0 8 29 1 0 0 0 0 29 30 1 1 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 6 36 1 0 0 0 0 36 37 1 1 0 0 0 37 38 1 0 0 0 0 36 39 1 0 0 0 0 39 40 1 1 0 0 0 39 41 1 0 0 0 0 4 41 1 0 0 0 0 41 42 1 6 0 0 0 43 42 1 6 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 6 0 0 0 45 47 1 0 0 0 0 47 48 1 6 0 0 0 48 49 1 0 0 0 0 47 50 1 0 0 0 0 50 51 1 6 0 0 0 52 51 1 1 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 6 0 0 0 54 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 1 0 0 0 59 61 1 0 0 0 0 61 62 1 6 0 0 0 63 62 1 1 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 1 0 0 0 65 67 1 0 0 0 0 67 68 1 6 0 0 0 68 69 1 0 0 0 0 69 70 2 0 0 0 0 69 71 1 0 0 0 0 71 72 4 0 0 0 0 72 73 1 0 0 0 0 72 74 4 0 0 0 0 74 75 1 0 0 0 0 74 76 4 0 0 0 0 76 77 1 0 0 0 0 76 78 4 0 0 0 0 78 79 1 0 0 0 0 78 80 4 0 0 0 0 71 80 4 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 67 83 1 0 0 0 0 83 84 1 1 0 0 0 83 85 1 0 0 0 0 63 85 1 0 0 0 0 61 86 1 0 0 0 0 86 87 1 1 0 0 0 86 88 1 0 0 0 0 57 88 1 0 0 0 0 57 89 1 0 0 0 0 90 89 1 6 0 0 0 54 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 1 0 0 0 91 93 1 0 0 0 0 52 93 1 0 0 0 0 50 94 1 0 0 0 0 43 94 1 0 0 0 0 94 95 1 1 0 0 0 M END " f 6 52 3 0 2 3 20 NA 32 6 InChI=1S/C61H88Cl2O32/c1-21(2)53(70)87-49-45-32(92-61(93-45)52-51(78-20-79-52)60(72,27(8)64)28(9)91-61)19-77-56(49)89-57-48(76-14)39(68)44(31(83-57)18-73-11)88-55-40(69)47(43(74-12)24(5)82-55)85-34-17-58(10)50(26(7)81-34)94-59(95-58)16-30(66)42(25(6)90-59)84-33-15-29(65)41(23(4)80-33)86-54(71)35-22(3)36(62)38(67)37(63)46(35)75-13/h21,23-26,28-34,39-45,47-52,55-57,65-69,72H,15-20H2,1-14H3/t23-,24-,25-,26-,28-,29-,30-,31-,32+,33+,34+,39+,40-,41-,42-,43+,44-,45-,47-,48+,49-,50-,51-,52-,55+,56?,57+,58-,59?,60+,61-/m1/s1 COC[C@H]1O[C@@H](OC2OC[C@@H]3O[C@@]4(O[C@H](C)[C@](O)([C@@H]5OCO[C@@H]45)C(=O)C)O[C@H]3[C@H]2OC(=O)C(C)C)[C@@H](OC)[C@@H](O)[C@@H]1O[C@@H]6O[C@H](C)[C@H](OC)[C@H](O[C@H]7C[C@@]8(C)OC9(C[C@@H](O)[C@H](O[C@H]%10C[C@@H](O)[C@H](OC(=O)c%11c(C)c(Cl)c(O)c(Cl)c%11OC)[C@@H](C)O%10)[C@@H](C)O9)O[C@@H]8[C@@H](C)O7)[C@H]6O 63 XIRGHRXBGGPPKY-OTPQUNEMSA-N 467 C8H15N5O 197.242 3471 0.56 -1.48 64000-73-3 87.3 0 pildralazine -dralazine " -INDIGO-08151712092D 14 14 0 0 0 0 0 0 0 0999 V2000 0.7140 -2.3856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -3.2101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4281 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.7365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4281 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -0.7365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8561 -1.1478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 5 2 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M END " t 4 4 0 0 0 0 4 NA 6 3 InChI=1S/C8H15N5O/c1-6(14)5-13(2)8-4-3-7(10-9)11-12-8/h3-4,6,14H,5,9H2,1-2H3,(H,10,11) CC(O)CN(C)C1=CC=C(NN)N=N1 6 KYIAWOXNPBANEW-UHFFFAOYSA-N 469 C10H12ClNO 197.66 291 1.54 -2.66 501-68-8 29.1 0 beclamide " -INDIGO-08151712092D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.7149 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -1.9747 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 M END " f 6 3 1 0 1 1 4 NA 2 1 InChI=1S/C10H12ClNO/c11-7-6-10(13)12-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13) ClCCC(=O)NCC1=CC=CC=C1 8 JPYQFYIEOUVJDU-UHFFFAOYSA-N 470 As2O3 197.84 244 -2.6 1327-53-3 43.37 arsenic trioxide 12 " -INDIGO-08151712092D 5 4 0 0 0 0 0 0 0 0999 V2000 2.4750 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -0.7145 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 M END " Arsenic trioxide causes morphological changes and DNA fragmentation characteristic of apoptosis in NB4 human promyelocytic leukemia cells in vitro. Arsenic trioxide also causes damage or degradation of the fusion protein promyelocytic leukemia (PML)­ retinoic acid receptor (RAR)-alpha. f 0 0 0 0 0 0 2 NA 3 0 InChI=1S/As2O3/c3-1-5-2-4 O=[As]O[As]=O 2 12 IKWTVSLWAPBBKU-UHFFFAOYSA-N OFP 471 C6H6N4O4 198.138 1950 0.2 -2.87 59-87-0 126.44 0 nitrofurazone nitro- " -INDIGO-08151712092D 14 14 0 0 0 0 0 0 0 0999 V2000 -2.4561 -1.5630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4561 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1710 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7412 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0590 -1.4687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5036 -2.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4035 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6719 -2.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3114 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0263 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7412 -1.5630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4561 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1710 -1.5630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4561 -2.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 M CHG 2 1 1 3 -1 M END " A topical anti-infective agent effective against gram-negative and gram-positive bacteria. It is used for superficial WOUNDS AND INJURIES and skin infections. Nitrofurazone has also been administered orally in the treatment of TRYPANOSOMIASIS. f 4 0 2 0 0 2 3 NA 8 2 InChI=1S/C6H6N4O4/c7-6(11)9-8-3-4-1-2-5(14-4)10(12)13/h1-3H,(H3,7,9,11)/b8-3+ NC(=O)N\N=C\C1=CC=C(O1)[N+]([O-])=O 9 IAIWVQXQOWNYOU-FPYGCLRLSA-N OFM 472 C8H10N2O4 198.178 1811 -4.07 -1.18 500-44-7 103.86 0 mimosine " -INDIGO-08151712092D 14 14 0 0 0 0 0 0 0 0999 V2000 0.3582 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.9735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3562 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 1 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 M END " 3-Hydroxy-4-oxo-1(4H)-pyridinealanine. An antineoplastic alanine-substituted pyridine derivative isolated from Leucena glauca. f 0 2 6 0 0 2 3 NA 6 3 InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)/t5-/m0/s1 N[C@@H](CN1C=CC(=O)C(O)=C1)C(O)=O 8 WZNJWVWKTVETCG-YFKPBYRVSA-N 473 C10H14O4 198.218 1336 0.1 -1.12 93-14-1 58.92 0 guaifenesin 1949 " -INDIGO-08151712092D 14 14 0 0 0 0 0 0 0 0999 V2000 -0.3581 -1.9729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3561 -2.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0724 -2.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0703 -1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7866 -1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0724 -3.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7846 -2.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0703 -1.1481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7866 -1.1481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5009 -2.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7866 -3.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4988 -1.9729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5009 -0.7367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5009 -3.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 M END " An expectorant that also has some muscle relaxing action. It is used in many cough preparations. t 6 4 0 0 0 0 5 NA 4 2 InChI=1S/C10H14O4/c1-13-9-4-2-3-5-10(9)14-7-8(12)6-11/h2-5,8,11-12H,6-7H2,1H3 COC1=C(OCC(O)CO)C=CC=C1 6 1929 HSRJKNPTNIJEKV-UHFFFAOYSA-N OFP 474 C9H14N2O3 198.222 1740 1.14 -1.01 50-11-3 66.48 0 metharbital -barb- " -INDIGO-08151712092D 14 14 0 0 0 0 0 0 0 0999 V2000 -1.0727 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 M END " f 0 6 3 0 0 3 2 NA 5 1 InChI=1S/C9H14N2O3/c1-4-9(5-2)6(12)10-8(14)11(3)7(9)13/h4-5H2,1-3H3,(H,10,12,14) CCC1(CC)C(=O)NC(=O)N(C)C1=O 9 FWJKNZONDWOGMI-UHFFFAOYSA-N OFM 475 C13H14N2 198.269 2551 3.27 -3.16 321-64-2 38.91 0 tacrine -crine " -INDIGO-08151712092D 15 17 0 0 0 0 0 0 0 0999 V2000 0.0020 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 15 2 0 0 0 0 M END " A cholinesterase inhibitor that crosses the blood-brain barrier. Tacrine has been used to counter the effects of muscle relaxants, as a respiratory stimulant, and in the treatment of Alzheimer's disease and other central nervous system disorders. f 9 4 0 0 0 0 0 NA 2 1 InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15) NC1=C2CCCCC2=NC2=CC=CC=C12 15 YLJREFDVOIBQDA-UHFFFAOYSA-N OFM 5467 5366 1346452-25-2 enfortumab vedotin 2 -umab Enfortumab vedotin-ejfv is an ADC. The antibody is a human IgG1 directed against Nectin-4, an adhesion protein located on the surface of cells. The small molecule, MMAE, is a microtubule-disrupting agent, attached to the antibody via a protease-cleavable linker. Nonclinical data suggest that the anticancer activity of enfortumab vedotin-ejfv is due to the binding of the ADC to Nectin-4-expressing cells, followed by internalization of the ADC-Nectin-4 complex, and the release of MMAE via proteolytic cleavage. Release of MMAE disrupts the microtubule network within the cell, subsequently inducing cell cycle arrest and apoptotic cell death. f NA 1 477 C10H22N4 198.314 1342 1.67 -2.29 55-65-2 65.14 0 guanethidine guan- " -INDIGO-08151712092D 14 14 0 0 0 0 0 0 0 0999 V2000 -0.0757 -0.9089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6387 -1.3204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7902 -1.3204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3532 -0.9089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3736 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7902 -2.1454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0676 -1.3204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1986 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3736 -2.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0676 -2.1454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7821 -0.9089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7841 -1.3204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1986 -2.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7841 -2.1454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 12 14 1 0 0 0 0 13 14 1 0 0 0 0 M END " An antihypertensive agent that acts by inhibiting selectively transmission in post-ganglionic adrenergic nerves. It is believed to act mainly by preventing the release of norepinephrine at nerve endings and causes depletion of norepinephrine in peripheral sympathetic nerve terminals as well as in tissues. f 0 9 1 0 0 1 3 NA 4 3 InChI=1S/C10H22N4/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14/h1-9H2,(H4,11,12,13) NC(=N)NCCN1CCCCCCC1 6 ACGDKVXYNVEAGU-UHFFFAOYSA-N OFM 5987 C63H88N2O14 1097.397 5579 4.56 -4.77 129496-10-2 106.81 3 milbemycin oxime " -INDIGO-07272214422D 79 87 0 0 1 0 0 0 0 0999 V2000 5.0098 -0.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2455 -0.5212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5944 -0.0146 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8301 -0.3252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1789 0.1813 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2921 0.9986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0564 1.3092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7075 0.8026 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4718 1.1132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5278 0.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7635 0.3773 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6503 -0.4399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3015 -0.9465 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1884 -1.7637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4241 -2.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3109 -2.8915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9621 -3.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4534 -3.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1045 -2.6955 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8688 -3.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9914 -1.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6425 -1.3718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5294 -0.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1805 -0.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0034 -0.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3140 0.6571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 1.1887 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6560 2.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3566 2.4490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0842 2.0602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9284 2.4020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2279 1.9663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3031 1.0799 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6520 0.5733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7651 -0.2439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1123 0.8839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0674 0.7692 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9801 1.5896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9013 3.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0658 -0.6359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1260 3.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8923 2.7484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5401 3.2593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3064 2.9537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4249 2.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1913 1.8317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3098 1.0153 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.6620 0.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7805 -0.3121 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.5469 -0.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1947 -0.1067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.8425 0.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6088 0.0986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7273 -0.7179 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.4936 -1.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0795 -1.2288 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.1981 -2.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3132 -0.9232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0761 0.7097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1328 -0.8229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3664 -0.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2479 0.2991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7186 -1.0282 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7512 -1.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0535 -2.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0861 -3.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3234 -1.9090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6257 -2.3493 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8955 -1.9653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2908 -1.0846 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6564 -0.5572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9620 0.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8338 0.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4816 0.6046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3630 1.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0108 1.9320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9523 -0.7227 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0023 -1.5462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9542 3.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 1 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 6 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 6 0 0 0 13 12 1 6 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 1 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 27 26 1 6 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 2 0 0 0 0 33 32 1 1 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 11 36 1 0 0 0 0 33 37 1 0 0 0 0 24 37 1 0 0 0 0 27 37 1 0 0 0 0 37 38 1 1 0 0 0 31 39 1 0 0 0 0 13 40 1 0 0 0 0 5 40 1 0 0 0 0 42 41 1 6 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 1 0 0 0 49 48 1 1 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 6 0 0 0 54 56 1 0 0 0 0 56 57 1 1 0 0 0 56 58 1 0 0 0 0 51 58 1 6 0 0 0 51 59 1 0 0 0 0 47 59 1 0 0 0 0 49 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 61 63 1 0 0 0 0 63 64 1 6 0 0 0 64 65 2 0 0 0 0 65 66 1 0 0 0 0 65 67 1 0 0 0 0 67 68 2 0 0 0 0 68 69 1 0 0 0 0 67 70 1 0 0 0 0 70 71 1 1 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 2 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 42 76 1 0 0 0 0 73 77 1 0 0 0 0 63 77 1 0 0 0 0 70 77 1 0 0 0 0 77 78 1 6 0 0 0 44 79 1 0 0 0 0 M END " Used for heartworm (Dirofilaria immitis) and mites in dogs f 0 43 20 0 0 4 1 NA 16 4 InChI=1S/C32H45NO7.C31H43NO7/c1-6-27-21(4)12-13-31(40-27)17-25-16-24(39-31)11-10-20(3)14-19(2)8-7-9-23-18-37-29-28(33-36)22(5)15-26(30(34)38-25)32(23,29)35;1-18-7-6-8-23-17-36-28-27(32-35)21(4)14-26(31(23,28)34)29(33)37-25-15-24(10-9-19(2)13-18)39-30(16-25)12-11-20(3)22(5)38-30/h7-10,15,19,21,24-27,29,35-36H,6,11-14,16-18H2,1-5H3;6-9,14,18,20,22,24-26,28,34-35H,10-13,15-17H2,1-5H3/b8-7+,20-10+,23-9+,33-28-;7-6+,19-9+,23-8+,32-27-/t19-,21-,24+,25-,26-,27+,29+,31+,32+;18-,20-,22+,24+,25-,26-,28+,30-,31+/m00/s1 CC[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]3C[C@@H](C\C=C(/C)\C[C@@H](C)\C=C\C=C\4/CO[C@@H]5\C(=N/O)\C(=C[C@@H](C(=O)O3)[C@]45O)C)O2.C[C@@H]6C\C(=C\C[C@@H]7C[C@@H](C[C@]8(CC[C@H](C)[C@@H](C)O8)O7)OC(=O)[C@@H]9C=C(C)\C(=N\O)\[C@H]%10OC\C(=C/C=C/6)\[C@@]9%10O)\C 80 CKVMAPHTVCTEMM-ALPQRHTBSA-N 478 C6H6AsNO2 199.041 3411 -0.96 -0.38 538-03-4 63.32 0 oxophenarsine " -INDIGO-08151712092D 10 10 0 0 0 0 0 0 0 0999 V2000 1.0707 -0.7370 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 M END " obsolete toxic arsenical for treatment of syphilis; useful against some neoplasms; major descriptor (64-83); on-line search ARSENICALS (64-83); Index Medicus search OXOPHENARSINE (64-83); structure; RN given refers to parent cpd f 6 0 0 0 0 0 1 NA 3 2 InChI=1S/C6H6AsNO2/c8-5-3-4(7-10)1-2-6(5)9/h1-3,9H,8H2 NC1=C(O)C=CC(=C1)[As]=O 7 KVGGQNNGLOIZSK-UHFFFAOYSA-N 476 C15H18 198.309 3272 5.74 -3.15 489-84-9 1 guaiazulen " -INDIGO-08151712092D 15 16 0 0 0 0 0 0 0 0999 V2000 1.4371 -1.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4371 -1.8895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7227 -2.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1516 -2.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7227 -3.1281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0778 -1.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1516 -3.1281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0778 -3.6439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7247 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2620 -4.4464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7247 -3.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4392 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0829 -2.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1536 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4392 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 M END " f 10 5 0 0 0 0 1 NA 0 0 InChI=1S/C15H18/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-10H,1-4H3 CC(C)C1=CC2=C(C)C=CC2=C(C)C=C1 11 FWKQNCXZGNBPFD-UHFFFAOYSA-N 479 C8H9NO5 199.162 669 -1.06 0.23 58001-44-8 87.07 0 clavulanic acid 257 -bactam " -INDIGO-08151712092D 14 15 0 0 1 0 0 0 0 0999 V2000 4.0094 0.6303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1844 0.6303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7719 1.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9469 1.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4620 0.6773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6773 0.9323 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1477 0.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1477 1.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7310 2.3406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6773 1.7573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4620 2.0122 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7169 2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5239 2.9684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1649 3.4099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 6 10 1 6 0 0 0 10 11 1 0 0 0 0 4 11 1 0 0 0 0 11 12 1 1 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 M END " A beta-lactam antibiotic produced by the actinobacterium Streptomyces clavuligerus. It is a suicide inhibitor of bacterial beta-lactamase enzymes. Administered alone, it has only weak antibacterial activity against most organisms, but given in combination with other beta-lactam antibiotics it prevents antibiotic inactivation by microbial lactamase. f 0 4 4 0 0 2 2 NA 6 2 InChI=1S/C8H9NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1,6-7,10H,2-3H2,(H,12,13)/b4-1-/t6-,7-/m1/s1 OC\C=C1/O[C@@H]2CC(=O)N2[C@H]1C(O)=O 11 187 HZZVJAQRINQKSD-PBFISZAISA-N OFP 480 C10H21N3O 199.298 873 1.62 0.07 90-89-1 26.79 0 diethylcarbamazine " -INDIGO-08151712092D 14 14 0 0 0 0 0 0 0 0999 V2000 0.3580 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -2.7968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 11 13 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M END " An anthelmintic used primarily as the citrate in the treatment of filariasis, particularly infestations with Wucheria bancrofti or Loa loa. f 0 9 1 0 0 1 2 NA 4 0 InChI=1S/C10H21N3O/c1-4-12(5-2)10(14)13-8-6-11(3)7-9-13/h4-9H2,1-3H3 CCN(CC)C(=O)N1CCN(C)CC1 7 RCKMWOKWVGPNJF-UHFFFAOYSA-N OFM 481 C10H17NOS 199.31 584 1.14 -1.92 107233-08-9 12.47 0 cevimeline 1 -meline " -INDIGO-08151712092D 13 15 0 0 0 0 0 0 0 0999 V2000 1.8041 -2.3201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1365 -1.8368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3625 -2.1030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1365 -1.0034 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1413 -1.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3625 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5570 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5570 -2.1624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6471 -1.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3884 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3884 -2.1931 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3290 -1.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8061 -1.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 6 1 0 0 0 0 5 3 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 M END " Cevimeline is a cholinergic agonist which binds to muscarinic receptors. Muscarinic agonists in sufficient dosage can increase secretion of exocrine glands, such as salivary and sweat glands and increase tone of the smooth muscle in the gastrointestinal and urinary tracts. t 0 10 0 0 0 0 0 NA 2 0 InChI=1S/C10H17NOS/c1-8-12-10(7-13-8)6-11-4-2-9(10)3-5-11/h8-9H,2-7H2,1H3 CC1OC2(CS1)CN1CCC2CC1 13 1 WUTYZMFRCNBCHQ-UHFFFAOYSA-N OFP 482 C13H29N 199.382 3801 4.82 -4.49 502-59-0 12.03 0 octamylamine " -INDIGO-08151712092D 14 13 0 0 0 0 0 0 0 0999 V2000 -0.3503 -2.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3646 -3.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3503 -1.9870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0652 -3.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0795 -2.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0652 -1.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7944 -3.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5093 -2.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5011 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2242 -3.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5093 -1.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2242 -1.9624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5011 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 M END " t 0 13 0 0 0 0 8 NA 1 1 InChI=1S/C13H29N/c1-11(2)7-6-8-13(5)14-10-9-12(3)4/h11-14H,6-10H2,1-5H3 CC(C)CCCC(C)NCCC(C)C 0 RRWTWWBIHKIYTH-UHFFFAOYSA-N 5988 C36H62O11 670.881 5580 3.14 -5.03 17090-79-8 153.37 2 monensin " -INDIGO-07272214422D 52 56 0 0 1 0 0 0 0 0999 V2000 -4.3039 -0.9832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2607 -0.1593 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0892 0.6477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2687 0.7339 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8562 1.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9332 -0.0198 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7196 -0.8167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5463 -0.5718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1262 -0.1913 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3811 -0.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8291 -1.5890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0400 0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2330 0.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8205 0.0862 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5248 -0.6840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3725 -0.5269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1715 -0.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7846 1.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2695 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6820 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5070 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9195 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9195 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7445 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5070 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0945 -1.0164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6820 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9195 -1.0164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5070 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7445 -1.0164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1570 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9820 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1570 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7445 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9820 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3945 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3945 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7846 -0.2549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0144 -0.4949 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9282 0.3256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1006 -1.3153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8543 -1.6509 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3930 -2.3349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4478 -2.2240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2482 -3.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5218 -1.1660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2754 -1.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4355 -0.3455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6818 -0.0099 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5956 0.8105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 6 0 0 0 4 6 1 0 0 0 0 6 7 1 1 0 0 0 6 8 1 0 0 0 0 2 8 1 0 0 0 0 6 9 1 6 0 0 0 9 10 1 1 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 1 0 0 0 14 16 1 0 0 0 0 9 16 1 6 0 0 0 14 17 1 6 0 0 0 17 18 1 1 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 6 0 0 0 23 25 1 0 0 0 0 25 26 1 1 0 0 0 25 27 1 0 0 0 0 27 28 1 6 0 0 0 27 29 1 0 0 0 0 21 29 1 0 0 0 0 27 30 1 1 0 0 0 30 31 1 6 0 0 0 30 32 1 0 0 0 0 32 33 1 1 0 0 0 33 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 1 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 2 0 0 0 0 21 40 1 6 0 0 0 17 40 1 6 0 0 0 2 41 1 1 0 0 0 41 42 1 6 0 0 0 41 43 1 6 0 0 0 43 44 1 0 0 0 0 44 45 1 6 0 0 0 44 46 1 1 0 0 0 46 47 1 0 0 0 0 44 48 1 0 0 0 0 48 49 1 6 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 41 51 1 0 0 0 0 51 52 1 6 0 0 0 M END " An antiprotozoal agent produced by Streptomyces cinnamonensis. It exerts its effect during the development of first-generation trophozoites into first-generation schizonts within the intestinal epithelial cells. It does not interfere with hosts development of acquired immunity to the majority of coccidial species. Monensin is sodium and proton selective ionophore and is widely used as such in biochemical studies f 0 35 1 0 0 1 10 NA 11 4 InChI=1S/C36H62O11/c1-10-34(31-20(3)16-26(43-31)28-19(2)15-21(4)36(41,18-37)46-28)12-11-27(44-34)33(8)13-14-35(47-33)17-25(38)22(5)30(45-35)23(6)29(42-9)24(7)32(39)40/h19-31,37-38,41H,10-18H2,1-9H3,(H,39,40)/t19-,20-,21+,22+,23-,24-,25-,26+,27+,28-,29+,30-,31+,33-,34-,35+,36-/m0/s1 [H][C@@]1(C[C@H](C)[C@@]([H])(O1)[C@]2(CC)CC[C@@]([H])(O2)[C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@]([H])(O4)[C@@H](C)[C@@H](OC)[C@H](C)C(O)=O)O3)[C@@]5([H])O[C@@](O)(CO)[C@H](C)C[C@@H]5C 28 GAOZTHIDHYLHMS-KEOBGNEYSA-N 483 C4H3F7O 200.056 2439 1.83 -2.13 28523-86-6 9.23 0 sevoflurane 8 -flurane " -INDIGO-08151712092D 12 11 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -1.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -1.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.8641 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1287 -0.7375 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3032 -0.7375 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -1.8641 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1267 -0.7375 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3011 -0.7375 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -3.1034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -2.6896 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 M END " A non-explosive inhalation anesthetic used in the induction and maintenance of general anesthesia. It does not cause respiratory irritation and may also prevent PLATELET AGGREGATION. f 0 4 0 0 7 0 4 NA 1 0 InChI=1S/C4H3F7O/c5-1-12-2(3(6,7)8)4(9,10)11/h2H,1H2 FCOC(C(F)(F)F)C(F)(F)F 0 8 DFEYYRMXOJXZRJ-UHFFFAOYSA-N OFP 484 C12H13FN4O5 312.257 2577 74578-38-4 tegafur-uracil -racil f NA 485 C13H12O2 200.237 1834 3.34 -3.71 103-16-2 29.46 0 monobenzone " -INDIGO-08151712092D 15 16 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8598 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 M END " f 12 1 0 0 0 0 3 NA 2 1 InChI=1S/C13H12O2/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h1-9,14H,10H2 OC1=CC=C(OCC2=CC=CC=C2)C=C1 12 VYQNWZOUAUKGHI-UHFFFAOYSA-N OFM 499 C9H17NO4 203.238 64 -6.88 -2.86 3040-38-8 66.43 0 acetylcarnitine " -INDIGO-08151712092D 14 13 0 0 0 0 0 0 0 0999 V2000 0.6227 -3.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0922 -3.4741 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3376 -3.4741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8071 -3.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0922 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0525 -3.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3376 -2.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2348 -2.9559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5220 -3.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8050 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2369 -3.8859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5220 -2.6486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5281 -1.9624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8050 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 1 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 M CHG 2 3 1 11 -1 M END " An acetic acid ester of CARNITINE that facilitates movement of ACETYL COA into the matrices of mammalian MITOCHONDRIA during the oxidation of FATTY ACIDS. f 0 7 2 0 0 2 6 NA 5 0 InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m1/s1 CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C 3 RDHQFKQIGNGIED-MRVPVSSYSA-N OFP 487 C13H16N2 200.285 3591 3.54 -2.92 84-22-0 24.39 0 tetryzoline 124 -azoline " -INDIGO-08151712092D 16 18 0 0 0 0 0 0 0 0999 V2000 -0.7126 -2.8402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -3.2559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -2.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -2.8402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -4.0873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3659 -1.5092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0287 -1.5092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -4.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -4.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -3.2559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0997 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2683 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -4.0873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4271 -2.4277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 12 15 2 0 0 0 0 13 14 1 0 0 0 0 1 16 1 0 0 0 0 M END " used as nasal decongestant; Visine is a form of eye drops; RN given refers to parent cpd; structure t 6 6 1 0 0 1 1 NA 2 1 InChI=1S/C13H16N2/c1-2-6-11-10(4-1)5-3-7-12(11)13-14-8-9-15-13/h1-2,4,6,12H,3,5,7-9H2,(H,14,15) C1CN=C(N1)C1CCCC2=CC=CC=C12 15 120 BYJAVTDNIXVSPW-UHFFFAOYSA-N OFP 488 C13H16N2 200.285 1655 3.1 -3.06 86347-14-0 28.68 0 medetomidine " -INDIGO-08151712092D 15 16 0 0 0 0 0 0 0 0999 V2000 0.3872 -2.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3872 -3.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3273 -2.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1016 -2.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0417 -2.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3273 -1.1777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3698 -1.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7567 -2.5083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0417 -3.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7562 -2.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0417 -0.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2010 -1.2309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4385 -2.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4707 -2.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7562 -1.1777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 M END " An agonist of RECEPTORS, ADRENERGIC ALPHA-2 that is used in veterinary medicine for its analgesic and sedative properties. It is the racemate of DEXMEDETOMIDINE. t 9 4 0 0 0 0 2 NA 2 1 InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15) CC(C1=CNC=N1)C1=C(C)C(C)=CC=C1 11 CUHVIMMYOGQXCV-UHFFFAOYSA-N 489 C13H16N2 200.285 835 3.1 -3.06 113775-47-6 28.68 0 dexmedetomidine 33 " -INDIGO-08151712092D 15 16 0 0 0 0 0 0 0 0999 V2000 -0.4033 -1.5620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4033 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3112 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1178 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3112 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3859 -2.7453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7729 -1.4678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2171 -2.7453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4546 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4546 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 M END " A imidazole derivative that is an agonist of ADRENERGIC ALPHA-2 RECEPTORS. It is closely-related to MEDETOMIDINE, which is the racemic form of this compound. f 9 4 0 0 0 0 2 NA 2 1 InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)/t11-/m0/s1 C[C@H](C1=CNC=N1)C1=C(C)C(C)=CC=C1 11 26 CUHVIMMYOGQXCV-NSHDSACASA-N OFP 490 C3H5ClN2O6 200.53 3110 1.38 -2.58 2612-33-1 104.74 0 clonitrate -nit- " -INDIGO-08151712092D 13 12 0 0 0 0 0 0 0 0999 V2000 -0.7170 -2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 -1.5630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4319 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -2.3885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.1492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1468 -2.3885 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -2.8002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -0.3237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -1.5630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -3.6258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -2.3885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1336 -1.8051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 1 13 1 0 0 0 0 M CHG 4 6 1 8 1 10 -1 11 -1 M END " t 0 3 0 0 1 0 6 NA 8 0 InChI=1S/C3H5ClN2O6/c4-1-3(12-6(9)10)2-11-5(7)8/h3H,1-2H2 [O-][N+](=O)OCC(CCl)O[N+]([O-])=O 4 SUAJWTBTMNHVBZ-UHFFFAOYSA-N 493 C10H7N3S 201.25 2621 2.36 -3.16 148-79-8 41.57 0 thiabendazole -bendazole " -INDIGO-08151712092D 14 16 0 0 0 0 0 0 0 0999 V2000 0.4033 -1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4033 -2.7452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3091 -1.5087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1177 -1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0256 -2.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0256 -1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3859 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7728 -2.0123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7401 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7401 -1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2171 -0.7370 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4545 -1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4545 -2.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4545 -1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 M END " 2-Substituted benzimidazole first introduced in 1962. It is active against a variety of nematodes and is the drug of choice for STRONGYLOIDIASIS. It has CENTRAL NERVOUS SYSTEM side effects and hepatototoxic potential. (From Smith and Reynard, Textbook of Pharmacology, 1992, p919) f 10 0 0 0 0 0 1 NA 3 1 InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13) N1C2=C(C=CC=C2)N=C1C1=CSC=N1 15 WJCNZQLZVWNLKY-UHFFFAOYSA-N OFM 494 C12H15N3 201.273 3298 2.03 -2.55 40507-78-6 36.42 0 indanazoline -azoline " -INDIGO-08151712092D 15 17 0 0 0 0 0 0 0 0999 V2000 -0.0471 -1.9202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -2.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7615 -1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6653 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7636 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4453 -2.0144 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0010 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6653 -3.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3818 -2.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7636 -3.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0983 -1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8322 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -4.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0963 -3.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0963 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 13 2 0 0 0 0 11 12 1 0 0 0 0 14 15 1 0 0 0 0 M END " f 6 5 1 0 0 1 1 NA 3 2 InChI=1S/C12H15N3/c1-3-9-4-2-6-11(10(9)5-1)15-12-13-7-8-14-12/h2,4,6H,1,3,5,7-8H2,(H2,13,14,15) C1CC2=C(C1)C(NC1=NCCN1)=CC=C2 16 KUCWWEPJRBANHL-UHFFFAOYSA-N 495 C12H10O3 202.209 2476 1.26 -2.52 72492-12-7 43.37 0 spizofurone " -INDIGO-08151712092D 15 17 0 0 0 0 0 0 0 0999 V2000 1.0107 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0107 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7226 -1.9763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2967 -1.9763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7226 -2.8070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5533 -1.9763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1380 -1.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2967 -2.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4153 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4153 -3.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1273 -1.9763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1273 -2.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8413 -1.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5553 -1.9763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8413 -0.7386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M END " f 6 4 2 0 0 2 1 NA 3 0 InChI=1S/C12H10O3/c1-7(13)8-2-3-10-9(6-8)11(14)12(15-10)4-5-12/h2-3,6H,4-5H2,1H3 CC(=O)C1=CC2=C(OC3(CC3)C2=O)C=C1 15 SETMGIIITGNLAS-UHFFFAOYSA-N 496 C11H12N3O 202.236 153 -1.49 -2.38 30578-37-1 52.02 0 amezinium metilsulfate " -INDIGO-08151712092D 15 16 0 0 0 0 0 0 0 0999 V2000 0.7124 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 M CHG 1 4 1 M END " f 10 1 0 0 0 0 2 NA 4 1 InChI=1S/C11H11N3O/c1-15-11-7-9(12)8-13-14(11)10-5-3-2-4-6-10/h2-8,12H,1H3/p+1 COC1=CC(N)=CN=[N+]1C1=CC=CC=C1 12 VXROHTDSRBRJLN-UHFFFAOYSA-O 4934 C27H42Cl2N2O6 561.54 5150 8.74 -6.77 530-43-8 118.77 2 chloramphenicol palmitate " -INDIGO-08151712092D 37 37 0 0 0 0 0 0 0 0999 V2000 -0.3585 -1.9747 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0734 -1.5630 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3585 -3.4742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -3.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -3.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -4.7115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7863 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7863 -3.8859 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -2.6487 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5012 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7863 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9330 -3.2140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9330 -4.0396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6479 -2.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2156 -1.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9301 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6446 -1.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3591 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0735 -1.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7880 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5025 -1.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2169 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9314 -1.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6459 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3604 -1.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0748 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7893 -1.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5038 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 1 0 0 0 1 4 1 0 0 0 0 2 5 1 1 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 2 0 0 0 0 14 20 2 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 18 24 1 0 0 0 0 M CHG 2 21 1 23 -1 M END " An antibiotic first isolated from cultures of Streptomyces venequelae in 1947 but now produced synthetically. It has relatively simple structure and was the first broad-spectrum antibiotic to be discovered. It acts by interfering with bacterial protein synthesis and is mainly bacteriostatic. (From Martindale, The Extra Pharmacopoeia, 29th ed, p106) f 6 19 2 0 2 2 22 NA 8 2 InChI=1S/C27H42Cl2N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(32)37-20-23(30-27(34)26(28)29)25(33)21-16-18-22(19-17-21)31(35)36/h16-19,23,25-26,33H,2-15,20H2,1H3,(H,30,34)/t23-,25-/m1/s1 CCCCCCCCCCCCCCCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)C1=CC=C(C=C1)[N+]([O-])=O 11 PXKHGMGELZGJQE-ILBGXUMGSA-N OFP 500 C12H13NO2 203.241 1758 1.26 -1.98 77-41-8 37.38 0 methsuximide 1 " -INDIGO-08151712092D 15 16 0 0 0 0 0 0 0 0999 V2000 -0.3603 -3.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1474 -2.8374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1208 -2.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9785 -2.8374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5671 -3.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9130 -1.8384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5323 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2160 -2.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5671 -4.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2836 -2.8374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5323 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0001 -1.8117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2836 -4.4874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9980 -3.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9980 -4.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 M END " anticonvulsant effective in petit mal & psychomotor epilepsy; has a number of unpleasant & toxic side effects; minor descriptor (75-86); on-line & INDEX MEDICUS search SUCCINIMIDES (75-86); RN given refers to parent cpd without isomeric designation t 6 4 2 0 0 2 1 NA 3 0 InChI=1S/C12H13NO2/c1-12(9-6-4-3-5-7-9)8-10(14)13(2)11(12)15/h3-7H,8H2,1-2H3 CN1C(=O)CC(C)(C1=O)C1=CC=CC=C1 13 1 AJXPJJZHWIXJCJ-UHFFFAOYSA-N OFP 501 C13H17NO 203.285 744 3.43 -2.76 483-63-6 20.31 0 crotamiton 1 " -INDIGO-08151712092D 15 15 0 0 0 0 0 0 0 0999 V2000 0.7145 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 10 15 1 0 0 0 0 M END " antiscabies, antipruritic drug; active ingredient in Eurax Cream & Lotion (Geigy); request from searcher 3/76; structure f 6 4 3 0 0 1 3 NA 2 0 InChI=1S/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3 CCN(C(=O)C=CC)C1=C(C)C=CC=C1 9 1 DNTGGZPQPQTDQF-UHFFFAOYSA-N OFP 4933 5149 177073-44-8 choriogonadotropin alfa 4 Choriogonadotropin alfa, is an analogue of Luteinizing Hormone (LH) and binds to the LH/hCG receptor of the granulosa and theca cells of the ovary to effect these changes in the absence of an endogenous LH surge. In pregnancy, hCG, secreted by the placenta, maintains the viability of the corpus luteum to provide the continued secretion of estrogen and progesterone necessary to support the first trimester of pregnancy. f NA 4 502 C7H9KO6S 260.3 3485 78247-49-1 sulfogaiacol f NA 503 C11H12N2O2 204.229 2780 -1.57 -2.18 73-22-3 79.11 0 tryptophan 59 " -INDIGO-08151712092D 15 16 0 0 0 0 0 0 0 0999 V2000 0.7140 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 -1.9723 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 -1.1478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4301 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 -1.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -3.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4301 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -0.7365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8582 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8582 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 6 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 M END " An essential amino acid that is necessary for normal growth in infants and for NITROGEN balance in adults. It is a precursor of INDOLE ALKALOIDS in plants. It is a precursor of SEROTONIN (hence its use as an antidepressant and sleep aid). It can be a precursor to NIACIN, albeit inefficiently, in mammals. f 8 2 1 0 0 1 3 NA 4 3 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 N[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O 11 23 QIVBCDIJIAJPQS-VIFPVBQESA-N 505 C11H12N2O2 204.229 1157 1.46 -2.22 15302-16-6 50.69 0 fenozolone " -INDIGO-08151712092D 15 16 0 0 0 0 0 0 0 0999 V2000 -0.0323 -0.4645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0323 -1.2895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 -1.7744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6998 -1.7744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3802 -2.5591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4197 -1.5195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4448 -2.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5912 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0328 -2.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9298 -3.2265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3759 -0.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8174 -1.8166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7502 -3.1403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9890 -1.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2352 -3.8077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 M END " t 6 3 2 0 0 2 2 NA 4 1 InChI=1S/C11H12N2O2/c1-2-12-11-13-10(14)9(15-11)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,13,14) CCNC1=NC(=O)C(O1)C1=CC=CC=C1 13 RXOIEVSUURELPG-UHFFFAOYSA-N 507 C9H12N6 204.237 2739 -0.27 -1.3 51-18-3 47.7 0 tretamine " -INDIGO-08151712092D 15 18 0 0 0 0 0 0 0 0999 V2000 0.7147 -3.5139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7147 -2.6887 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -3.9255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4293 -3.9255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -2.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7147 -3.5139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2607 -3.9255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8450 -4.6381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7147 -2.6887 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -1.4498 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4293 -3.9255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4136 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4177 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2607 -3.9255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8450 -4.6381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 9 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 M END " Toxic alkylating agent used in industry; also as antineoplastic and research tool to produce chromosome aberrations and cancers. f 3 6 0 0 0 0 3 NA 6 0 InChI=1S/C9H12N6/c1-2-13(1)7-10-8(14-3-4-14)12-9(11-7)15-5-6-15/h1-6H2 C1CN1C1=NC(=NC(=N1)N1CC1)N1CC1 15 IUCJMVBFZDHPDX-UHFFFAOYSA-N 510 C11H12N2S 204.29 1561 1.84 -2.15 14769-73-4 15.6 0 levamisole " -INDIGO-08151712092D 14 16 0 0 1 0 0 0 0 0999 V2000 0.7846 -0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2695 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 0.1576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8388 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3237 -0.2549 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8388 -0.9224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2695 -0.9224 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1487 -0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5612 0.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3862 0.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7987 -0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3862 -0.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5612 -0.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 1 8 1 0 0 0 0 5 9 1 6 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 M END " An antihelminthic drug that has been tried experimentally in rheumatic disorders where it apparently restores the immune response by increasing macrophage chemotaxis and T-lymphocyte function. Paradoxically, this immune enhancement appears to be beneficial in rheumatoid arthritis where dermatitis, leukopenia, and thrombocytopenia, and nausea and vomiting have been reported as side effects. (From Smith and Reynard, Textbook of Pharmacology, 1991, p435-6) f 6 4 1 0 0 1 1 NA 2 0 InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1 C1CN2C[C@@H](N=C2S1)C1=CC=CC=C1 15 HLFSDGLLUJUHTE-SNVBAGLBSA-N OFM 511 C10H24N2O2 204.314 1073 0.12 -1.43 74-55-5 64.52 0 ethambutol 21 " -INDIGO-08151712092D 14 13 0 0 0 0 0 0 0 0999 V2000 -1.4289 -1.1484 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4289 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1434 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 10 9 1 6 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 M END " An antitubercular agent that inhibits the transfer of mycolic acids into the cell wall of the tubercle bacillus. It may also inhibit the synthesis of spermidine in mycobacteria. The action is usually bactericidal, and the drug can penetrate human cell membranes to exert its lethal effect. (From Smith and Reynard, Textbook of Pharmacology, 1992, p863) f 0 10 0 0 0 0 9 NA 4 4 InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m0/s1 CC[C@@H](CO)NCCN[C@@H](CC)CO 0 15 AEUTYOVWOVBAKS-UWVGGRQHSA-N OFP 513 C7H11NO4S 205.23 2582 1.1 -0.72 122946-43-4 66.84 0 telmesteine -steine " -INDIGO-08151712092D 13 13 0 0 0 0 0 0 0 0999 V2000 0.0327 -1.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6817 -0.7472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7472 -0.7472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0327 -1.9857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4023 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6858 -2.4914 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6510 -2.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1167 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4002 -2.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4197 -3.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4115 -3.2631 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1147 -2.4914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4002 -1.2528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 6 4 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 6 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 11 1 0 0 0 0 M END " f 0 5 2 0 0 2 3 NA 5 1 InChI=1S/C7H11NO4S/c1-2-12-7(11)8-4-13-3-5(8)6(9)10/h5H,2-4H2,1H3,(H,9,10)/t5-/m0/s1 CCOC(=O)N1CSC[C@H]1C(O)=O 8 XBJWOGLKABXFJE-YFKPBYRVSA-N 5994 C19H18N6O6 426.389 5586 3.37 -4.41 330-95-0 127.41 1 nicarbazin " -INDIGO-07272214422D 31 32 0 0 0 0 0 0 0 0999 V2000 0.0000 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1981 3.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4836 3.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7692 3.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4836 2.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1981 2.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1981 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4836 0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4836 0.1125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7692 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0547 0.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7692 -1.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0547 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0547 -2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3402 -2.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6257 -2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6257 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3402 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9113 -2.7750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9113 -3.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1968 -2.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7692 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7692 2.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 2 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 21 26 4 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 16 30 4 0 0 0 0 30 31 4 0 0 0 0 13 31 4 0 0 0 0 M CHG 4 10 -1 11 1 27 1 28 -1 M END " Coccidiostat for poultry f 12 2 5 0 0 3 4 NA 12 3 InChI=1S/C13H10N4O5.C6H8N2O/c18-13(14-9-1-5-11(6-2-9)16(19)20)15-10-3-7-12(8-4-10)17(21)22;1-4-3-5(2)8-6(9)7-4/h1-8H,(H2,14,15,18);3H,1-2H3,(H,7,8,9) CC1=CC(C)=NC(=O)N1.[O-][N+](=O)C2=CC=C(NC(=O)NC3=CC=C(C=C3)[N+]([O-])=O)C=C2 24 UKHWDRMMMYWSFL-UHFFFAOYSA-N 514 C9H19NO4 205.254 838 -1.65 -0.23 81-13-0 89.79 0 dexpanthenol 35 " -INDIGO-08151712092D 14 13 0 0 0 0 0 0 0 0999 V2000 -1.2079 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6204 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0329 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3349 0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0493 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9059 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9059 1.9520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1914 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1914 -0.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 1.1270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3809 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 1 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M END " The alcohol of pantothenic acid f 0 8 1 0 0 1 6 NA 5 4 InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1 CC(C)(CO)[C@@H](O)C(=O)NCCCO 2 30 SNPLKNRPJHDVJA-ZETCQYMHSA-N OFP 515 C10H15N5 205.265 3621 2.14 -2.03 15421-84-8 46.32 0 trapidil -dil " -INDIGO-08151712092D 15 16 0 0 0 0 0 0 0 0999 V2000 -0.3585 -3.2140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -3.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -3.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.7374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -0.7374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 13 14 1 0 0 0 0 M END " A coronary vasodilator agent. f 5 5 0 0 0 0 3 NA 5 0 InChI=1S/C10H15N5/c1-4-14(5-2)9-6-8(3)13-10-11-7-12-15(9)10/h6-7H,4-5H2,1-3H3 CCN(CC)C1=CC(C)=NC2=NC=NN12 10 GSNOZLZNQMLSKJ-UHFFFAOYSA-N 516 C10H15N5 205.265 2126 -1.03 -2.95 114-86-3 97.78 0 phenformin -formin " -INDIGO-08151712092D 15 15 0 0 0 0 0 0 0 0999 V2000 0.7145 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 M END " A biguanide hypoglycemic agent with actions and uses similar to those of METFORMIN. Although it is generally considered to be associated with an unacceptably high incidence of lactic acidosis, often fatal, it is still available in some countries. (From Martindale, The Extra Pharmacopoeia, 30th ed, p290) f 6 2 2 0 0 2 3 NA 5 5 InChI=1S/C10H15N5/c11-9(12)15-10(13)14-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H6,11,12,13,14,15) NC(=N)NC(=N)NCCC1=CC=CC=C1 11 ICFJFFQQTFMIBG-UHFFFAOYSA-N 5991 C43H72O11 765.038 5583 6.89 -5.5 55134-13-9 161.21 3 narasin " -INDIGO-07272214422D 58 62 0 0 1 0 0 0 0 0999 V2000 -4.1952 5.1778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8626 5.6627 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5300 6.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4438 6.9681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6901 7.3037 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1515 7.9876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0967 7.8768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2963 8.6773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0227 6.8188 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2690 7.1543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1089 5.9983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9488 4.8422 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7558 5.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1238 4.8422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8689 4.0576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5363 3.5727 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2038 4.0576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8219 3.1602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8219 2.3352 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1074 2.7477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3929 2.3352 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6784 1.9227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6784 2.7477 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6784 3.5727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9640 3.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9640 2.3352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9640 1.5102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2495 2.7477 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2495 3.5727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4650 2.3352 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4650 1.5102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1794 2.7477 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8939 2.3352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1794 3.5727 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8939 3.1602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4650 3.9852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4650 4.8102 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4650 5.6352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2495 5.2227 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9640 4.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6784 5.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2495 6.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9640 6.4602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4650 6.4602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1794 5.2227 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1794 6.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8939 4.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8939 3.9852 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6084 3.5727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3929 1.5102 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6784 1.0977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1074 1.0977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8219 1.5102 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5363 1.0977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5363 1.9227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2508 2.3352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2508 3.1602 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9653 3.5727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 1 0 0 0 5 7 1 6 0 0 0 7 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 6 0 0 0 9 11 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 1 0 0 0 12 13 1 1 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 1 0 0 0 12 17 1 6 0 0 0 16 18 1 0 0 0 0 19 18 1 6 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 1 0 0 0 21 23 1 6 0 0 0 23 24 1 1 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 1 0 0 0 28 30 1 0 0 0 0 30 31 1 6 0 0 0 30 32 1 0 0 0 0 32 33 1 1 0 0 0 34 32 1 6 0 0 0 34 35 1 1 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 6 0 0 0 37 39 1 1 0 0 0 39 40 1 1 0 0 0 40 41 1 0 0 0 0 39 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 2 0 0 0 0 37 45 1 0 0 0 0 45 46 1 1 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 34 48 1 0 0 0 0 48 49 1 6 0 0 0 21 50 1 0 0 0 0 50 51 1 1 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 19 53 1 0 0 0 0 53 54 1 1 0 0 0 19 55 1 0 0 0 0 55 56 2 0 0 0 0 56 57 1 0 0 0 0 16 57 1 0 0 0 0 57 58 1 1 0 0 0 M END " f 0 39 4 0 0 2 12 NA 11 4 InChI=1S/C43H72O11/c1-12-30(35(46)27(8)34(45)28(9)36-23(4)21-24(5)37(51-36)31(13-2)39(47)48)38-25(6)22-26(7)42(52-38)18-15-32(44)43(54-42)20-19-40(11,53-43)33-16-17-41(49,14-3)29(10)50-33/h15,18,23-34,36-38,44-45,49H,12-14,16-17,19-22H2,1-11H3,(H,47,48)/t23-,24-,25-,26+,27-,28-,29-,30-,31+,32+,33+,34+,36+,37+,38-,40-,41+,42-,43-/m0/s1 [H][C@@]1(CC[C@](O)(CC)[C@H](C)O1)[C@]2(C)CC[C@]3(O2)O[C@@]4(O[C@]([H])([C@@H](CC)C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@]5([H])O[C@@]([H])([C@@H](CC)C(O)=O)[C@@H](C)C[C@@H]5C)[C@@H](C)C[C@H]4C)C=C[C@H]3O 32 VHKXXVVRRDYCIK-CWCPJSEDSA-N 6143 C20H26N4O4S 418.51 5652 1.13 -3.21 114914-42-0 94.89 0 vatinoxan -oxan " -INDIGO-07272214432D 30 34 0 0 1 0 0 0 0 0999 V2000 2.8001 -0.8518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4249 -0.3130 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0496 0.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8286 -0.0458 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7599 0.7763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5206 1.0957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0594 0.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8815 0.5396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6317 -0.2346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9511 -0.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7696 -1.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0890 -1.8597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9074 -1.9634 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.7259 -2.0671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0111 -1.1449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8037 -2.7818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9829 -0.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3581 -1.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5791 -1.1235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9544 -1.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1754 -1.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0211 -0.5802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6459 -0.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3265 0.7193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5044 0.6506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3156 -0.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5257 -0.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0754 0.1744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1133 0.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9032 1.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 4 9 1 6 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 2 0 0 0 0 4 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 4 0 0 0 0 2 23 1 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 22 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 25 30 4 0 0 0 0 M END " f 8 11 1 0 0 1 3 NA 8 2 InChI=1S/C20H26N4O4S/c1-29(26,27)22-8-11-24-19(25)21-13-20(24)7-10-23-9-6-15-14-4-2-3-5-17(14)28-18(15)16(23)12-20/h2-5,16,22H,6-13H2,1H3,(H,21,25)/t16-,20+/m0/s1 [H][C@@]12C[C@@]3(CNC(=O)N3CCNS(C)(=O)=O)CCN1CCC4=C2OC5=C4C=CC=C5 28 GTBKISRCRQUFNL-OXJNMPFZSA-N 518 C7H8ClNO2S 205.66 3088 1.67 -2.72 127-65-1 46.17 0 tosylchloramide sodium " -INDIGO-08151712092D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.7144 -2.3870 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1280 -3.1014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3030 -3.1014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -2.3870 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 M END " f 6 1 0 0 1 0 1 NA 3 1 InChI=1S/C7H8ClNO2S/c1-6-2-4-7(5-3-6)12(10,11)9-8/h2-5,9H,1H3 CC1=CC=C(C=C1)S(=O)(=O)NCl 9 NXTVQNIVUKXOIL-UHFFFAOYSA-N 519 C2H8O7P2 206.027 1098 -0.7 -1.25 2809-21-4 135.29 0 etidronic acid -dronic acid " -INDIGO-08151712092D 11 10 0 0 0 0 0 0 0 0999 V2000 0.3564 -1.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.4523 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -2.6896 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -1.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -2.2779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0533 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -1.8641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7723 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4691 -2.6896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -3.1034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0574 -3.4045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 2 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 M END " A diphosphonate which affects calcium metabolism. It inhibits ectopic calcification and slows down bone resorption and bone turnover. f 0 2 0 0 0 0 2 NA 7 5 InChI=1S/C2H8O7P2/c1-2(3,10(4,5)6)11(7,8)9/h3H,1H3,(H2,4,5,6)(H2,7,8,9) CC(O)(P(O)(O)=O)P(O)(O)=O 2 DBVJJBKOTRCVKF-UHFFFAOYSA-N OFM 520 C10H10N2O3 206.201 3704 0.2 -1.24 18464-39-6 72.63 0 caroxazone " -INDIGO-08151712092D 15 16 0 0 0 0 0 0 0 0999 V2000 1.0689 -0.7413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7836 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 -1.1529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 -0.7413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7836 -1.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3604 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -2.3979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3604 -2.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 M END " f 6 2 2 0 0 2 2 NA 5 1 InChI=1S/C10H10N2O3/c11-9(13)6-12-5-7-3-1-2-4-8(7)15-10(12)14/h1-4H,5-6H2,(H2,11,13) NC(=O)CN1CC2=CC=CC=C2OC1=O 13 KYCBWEZLKCTALM-UHFFFAOYSA-N 522 C11H14N2O2 206.245 2125 1.71 -2.75 90-49-3 72.19 0 pheneturide " -INDIGO-08151712092D 15 15 0 0 0 0 0 0 0 0999 V2000 0.0000 -2.6487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -3.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -3.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -0.7374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -2.6487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -2.6487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -3.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -3.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -4.2997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -0.7374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -3.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 M END " product of ring hydrolysis of phenobarbital; structure; RN given refers to parent cpd without isomeric designation t 6 3 2 0 0 2 3 NA 4 2 InChI=1S/C11H14N2O2/c1-2-9(10(14)13-11(12)15)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H3,12,13,14,15) CCC(C(=O)NC(N)=O)C1=CC=CC=C1 10 AJOQSQHYDOFIOX-UHFFFAOYSA-N 559 C12H9N3O 211.224 1809 -0.03 -3 78415-72-2 65.78 0 milrinone 15 -rinone " -INDIGO-08151712092D 16 17 0 0 0 0 0 0 0 0999 V2000 -0.7165 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 0.2648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.0370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 12 15 3 0 0 0 0 13 16 1 0 0 0 0 14 16 2 0 0 0 0 M END " A positive inotropic cardiotonic agent with vasodilator properties. It inhibits cAMP phosphodiesterase type 3 activity in myocardium and vascular smooth muscle. Milrinone is a derivative of amrinone and has 20-30 times the inotropic potency of amrinone. f 5 1 5 1 0 1 1 NA 4 1 InChI=1S/C12H9N3O/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8/h2-6H,1H3,(H,15,16) CC1=C(C=C(C#N)C(=O)N1)C1=CC=NC=C1 14 10 PZRHRDRVRGEVNW-UHFFFAOYSA-N OFP 523 C13H18O2 206.285 3851 3.68 -3.48 51146-56-6 37.3 0 dexibuprofen -profen " -INDIGO-08151712092D 15 15 0 0 1 0 0 0 0 0999 V2000 0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 6 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M END " f 6 6 1 0 0 1 4 NA 2 1 InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m0/s1 CC(C)CC1=CC=C(C=C1)[C@H](C)C(O)=O 7 HEFNNWSXXWATRW-JTQLQIEISA-N 524 C13H18O2 206.285 1407 3.68 -3.48 15687-27-1 37.3 0 ibuprofen 1523 -profen " -INDIGO-08151712092D 15 15 0 0 0 0 0 0 0 0999 V2000 1.2380 -0.9559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9524 -1.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2380 -0.1309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5235 -1.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6669 -0.9559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9524 -2.1944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5235 -2.1944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1930 -0.9559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1930 -2.6059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9054 -1.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9054 -2.1944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6219 -2.6059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3364 -2.1944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0508 -2.6059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3364 -1.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 M END " A nonsteroidal anti-inflammatory agent with analgesic properties used in the treatment of RHEUMATISM and ARTHRITIS. Concerns that anti-inflammatory drugs such as ibuprofen may worsen COVID-19 circulated widely in the early months of the pandemic. FDA has stated that it is not aware of scientific evidence connecting the use of NSAIAs, such as ibuprofen, with worsening COVID-19 symptoms and will communicate publicly when more information is available. t 6 6 1 0 0 1 4 NA 2 1 InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15) CC(C)CC1=CC=C(C=C1)C(C)C(O)=O 7 1331 HEFNNWSXXWATRW-UHFFFAOYSA-N OFP 525 C12H18N2O 206.289 3819 1.4 -2.8 306-19-4 41.13 0 pivhydrazine " -INDIGO-08151712092D 15 15 0 0 0 0 0 0 0 0999 V2000 -0.7145 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 M END " f 6 5 1 0 0 1 4 NA 3 2 InChI=1S/C12H18N2O/c1-12(2,3)11(15)14-13-9-10-7-5-4-6-8-10/h4-8,13H,9H2,1-3H3,(H,14,15) CC(C)(C)C(=O)NNCC1=CC=CC=C1 8 FWWDFDMCZLOXQI-UHFFFAOYSA-N 526 C11H14N2S 206.31 2999 3.03 -3.24 15686-83-6 15.6 0 pyrantel 16 -antel " -INDIGO-08151712092D 14 15 0 0 0 0 0 0 0 0999 V2000 -0.3110 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4031 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0250 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1171 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7370 -2.3856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0250 -1.1478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3565 -3.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8004 -1.8802 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7370 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4531 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7370 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1871 -3.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4531 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4531 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 11 14 1 0 0 0 0 12 13 2 0 0 0 0 M END " Broad spectrum anthelmintic for livestock. f 4 4 3 0 0 1 2 NA 2 0 InChI=1S/C11H14N2S/c1-13-8-3-7-12-11(13)6-5-10-4-2-9-14-10/h2,4-6,9H,3,7-8H2,1H3/b6-5+ CN1CCCN=C1\C=C\C1=CC=CS1 12 16 YSAUAVHXTIETRK-AATRIKPKSA-N 528 C8H17NO5 207.226 1806 -1.26 0.47 72432-03-2 104.39 0 miglitol 9 -gli- " -INDIGO-08151712092D 14 14 0 0 0 0 0 0 0 0999 V2000 0.7145 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -1.9734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.3869 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7124 -3.6234 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4268 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2119 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7124 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 5 7 1 1 0 0 0 8 5 1 0 0 0 0 9 6 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 6 0 0 0 12 8 1 0 0 0 0 12 9 1 0 0 0 0 9 13 1 6 0 0 0 12 14 1 1 0 0 0 M END " Miglitol is a desoxynojirimycin derivative that delays the digestion of ingested carbohydrates, thereby resulting in a smaller rise in blood glucose concentration following meals. As a consequence of plasma glucose reduction, miglitol reduce levels of glycosylated hemoglobin in patients with Type II (non-insulin-dependent) diabetes mellitus. f 0 8 0 0 0 0 3 NA 6 5 InChI=1S/C8H17NO5/c10-2-1-9-3-6(12)8(14)7(13)5(9)4-11/h5-8,10-14H,1-4H2/t5-,6+,7-,8-/m1/s1 OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO 4 3 IBAQFPQHRJAVAV-ULAWRXDQSA-N OFP 529 C11H13NO3 207.229 3602 1.12 -0.82 70-19-9 48.42 0 thurfyl nicotinate nico- " -INDIGO-08151712092D 15 16 0 0 0 0 0 0 0 0999 V2000 0.6698 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6698 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3847 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7620 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3847 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0996 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4769 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0996 -3.2139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8145 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7432 -2.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1304 -1.4687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8145 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5748 -2.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8145 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 14 15 1 0 0 0 0 M END " f 5 5 1 0 0 1 4 NA 4 0 InChI=1S/C11H13NO3/c13-11(9-3-1-5-12-7-9)15-8-10-4-2-6-14-10/h1,3,5,7,10H,2,4,6,8H2 O=C(OCC1CCCO1)C1=CN=CC=C1 12 RQAITHJHUFFEIV-UHFFFAOYSA-N 533 C10H13N3O2 207.233 1332 0.35 -2.36 19889-45-3 80.36 0 guabenxan guan- " -INDIGO-08151712092D 15 16 0 0 0 0 0 0 0 0999 V2000 -0.7118 -1.5605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4256 -1.9716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -1.9716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -1.5605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7138 -1.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -2.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -0.7363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8531 -1.9716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4276 -1.9716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7138 -3.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4276 -2.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -1.5564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -3.2172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8511 -1.9716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8511 -2.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 15 1 0 0 0 0 M END " combination of bemetizid diuretic & guabenxan antihypertensive agent f 6 3 1 0 0 1 2 NA 5 3 InChI=1S/C10H13N3O2/c11-10(12)13-6-7-1-2-8-9(5-7)15-4-3-14-8/h1-2,5H,3-4,6H2,(H4,11,12,13) NC(=N)NCC1=CC2=C(OCCO2)C=C1 12 WTDYJDLUNYALPM-UHFFFAOYSA-N 534 C12H17NO2 207.273 3690 2.47 -2.82 2109-73-1 38.33 0 butacetin " -INDIGO-08151712092D 15 15 0 0 0 0 0 0 0 0999 V2000 1.4289 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M END " f 6 5 1 0 0 1 3 NA 3 1 InChI=1S/C12H17NO2/c1-9(14)13-10-5-7-11(8-6-10)15-12(2,3)4/h5-8H,1-4H3,(H,13,14) CC(=O)NC1=CC=C(OC(C)(C)C)C=C1 8 QTNZYVAMNRDUAD-UHFFFAOYSA-N 535 C12H17NO2 207.273 636 2.03 -2.17 29342-05-0 40.54 0 ciclopirox 55 -pirox " -INDIGO-08151712092D 15 16 0 0 0 0 0 0 0 0999 V2000 0.7120 -1.5610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4301 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4301 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -4.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1441 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -4.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 8 9 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 13 15 1 0 0 0 0 14 15 1 0 0 0 0 M END " The mechanism of action of ciclopirox has been investigated using various in vitro and in vivo infection models. One in vitro study suggested that ciclopirox acts by chelation of polyvalent cations (Fe+3 or Al+3) resulting in the inhibition of the metal-dependent enzymes that are responsible for the degradation of peroxides within the fungal cell. The clinical significance of this observation is not known. f 0 7 5 0 0 1 1 NA 3 1 InChI=1S/C12H17NO2/c1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10/h7-8,10,15H,2-6H2,1H3 CC1=CC(=O)N(O)C(=C1)C1CCCCC1 11 52 SCKYRAXSEDYPSA-UHFFFAOYSA-N OFP 5995 C11H15ClN4O2 270.72 5587 0.69 -2.93 150824-47-8 71.3 0 nitenpyram " -INDIGO-07272214422D 18 18 0 0 0 0 0 0 0 0999 V2000 2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 8 10 4 0 0 0 0 10 11 4 0 0 0 0 5 11 4 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 12 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 M CHG 2 16 1 17 -1 M END " A nitromethylene neonicotinoid insecticide f 5 4 2 0 1 0 6 NA 6 1 InChI=1S/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3/b11-8+ CCN(CC1=CC=C(Cl)N=C1)C(\NC)=C\[N+]([O-])=O 8 CFRPSFYHXJZSBI-DHZHZOJOSA-N 964 C11H14ClN5 251.72 754 1.07 -3.01 516-21-2 80 0 cycloguanil " -INDIGO-08151712092D 17 18 0 0 0 0 0 0 0 0999 V2000 -0.3562 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -0.7370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4688 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0563 -3.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 M END " the active metabolite of proguanil; antifolate drug f 6 3 2 0 1 2 1 NA 5 2 InChI=1S/C11H14ClN5/c1-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8/h3-6H,1-2H3,(H4,13,14,15,16) CC1(C)N=C(N)N=C(N)N1C1=CC=C(Cl)C=C1 12 QMNFFXRFOJIOKZ-UHFFFAOYSA-N 536 C11H17N3O 207.277 3340 1.42 -2.19 46464-11-3 45.65 0 meobentine " -INDIGO-08151712092D 15 15 0 0 0 0 0 0 0 0999 V2000 0.3580 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 -2.3856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -2.3856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -1.1478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2141 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -3.6213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2141 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -0.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 8 15 1 0 0 0 0 M END " f 6 4 1 0 0 1 3 NA 4 2 InChI=1S/C11H17N3O/c1-12-11(13-2)14-8-9-4-6-10(15-3)7-5-9/h4-7H,8H2,1-3H3,(H2,12,13,14) CNC(NCC1=CC=C(OC)C=C1)=NC 9 SPLVKBMIQSSFFN-UHFFFAOYSA-N 800 C6H18Si2(C2H6O2Si)n 3152 9006-65-9 dimethicone 1315 A poly(dimethylsiloxane) which is a polymer of 200-350 units of dimethylsiloxane, along with added silica gel. It is used as an antiflatulent, surfactant, and ointment base. f NA 1309 538 C10H12N2O3 208.217 122 0.74 -1.76 52-43-7 75.27 0 allobarbital -barb- " -INDIGO-08151712092D 15 15 0 0 0 0 0 0 0 0999 V2000 -0.7161 -1.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4301 -2.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1441 -1.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -1.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7161 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7161 -3.3778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -3.3778 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -0.9043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 -2.1421 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4301 -1.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 -2.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -3.3778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 10 14 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 M END " f 0 3 7 0 0 3 4 NA 5 2 InChI=1S/C10H12N2O3/c1-3-5-10(6-4-2)7(13)11-9(15)12-8(10)14/h3-4H,1-2,5-6H2,(H2,11,12,13,14,15) C=CCC1(CC=C)C(=O)NC(=O)NC1=O 11 FDQGNLOWMMVRQL-UHFFFAOYSA-N 539 C11H16N2O2 208.261 2166 -0.2 -2 92-13-7 44.12 0 pilocarpine 38 -pine " -INDIGO-08151712092D 15 16 0 0 0 0 0 0 0 0999 V2000 0.4603 -2.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2537 -2.0111 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1743 -2.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0843 -2.0111 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0143 -1.2398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8270 -2.5165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4424 -1.2398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7983 -2.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3217 -1.2398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6404 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8270 -3.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5103 -2.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2730 -1.2398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5124 -2.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1052 -0.9861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 1 1 6 0 0 0 4 2 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 6 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 15 2 0 0 0 0 12 13 2 0 0 0 0 M END " A slowly hydrolyzed muscarinic agonist with no nicotinic effects. Pilocarpine is used as a miotic and in the treatment of glaucoma. f 3 7 1 0 0 1 3 NA 4 0 InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1 CC[C@H]1[C@@H](CC2=CN=CN2C)COC1=O 11 21 QCHFTSOMWOSFHM-WPRPVWTQSA-N OFP 540 C14H12N2 208.264 304 3.63 -3.68 621-72-7 28.68 0 bendazol " -INDIGO-08151712092D 16 18 0 0 0 0 0 0 0 0999 V2000 0.7145 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 13 16 2 0 0 0 0 15 16 1 0 0 0 0 M END " has a hypotensive, vasodilator, antispasmodic action f 13 1 0 0 0 0 2 NA 2 1 InChI=1S/C14H12N2/c1-2-6-11(7-3-1)10-14-15-12-8-4-5-9-13(12)16-14/h1-9H,10H2,(H,15,16) C(C1=NC2=C(N1)C=CC=C2)C1=CC=CC=C1 16 YTLQFZVCLXFFRK-UHFFFAOYSA-N 542 C11H15NO3 209.245 1397 1.17 -1.75 50-19-1 72.55 0 oxyfenamate " -INDIGO-08151712092D 15 15 0 0 0 0 0 0 0 0999 V2000 0.0000 -2.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -3.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -2.2348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -3.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -2.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -2.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -3.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -3.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -4.2997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -0.7374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -3.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 M END " t 6 4 1 0 0 1 5 NA 4 2 InChI=1S/C11H15NO3/c1-2-11(14,8-15-10(12)13)9-6-4-3-5-7-9/h3-7,14H,2,8H2,1H3,(H2,12,13) CCC(O)(COC(N)=O)C1=CC=CC=C1 8 WAFIYOULDIWAKR-UHFFFAOYSA-N 543 C13H11N3 209.252 2277 2.31 -3.3 92-62-6 64.93 0 proflavine 2 -crine " -INDIGO-08151712092D 16 18 0 0 0 0 0 0 0 0999 V2000 2.8578 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 M END " Topical antiseptic used mainly in wound dressings. f 13 0 0 0 0 0 0 NA 3 2 InChI=1S/C13H11N3/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,14-15H2 NC1=CC2=NC3=CC(N)=CC=C3C=C2C=C1 16 2 WDVSHHCDHLJJJR-UHFFFAOYSA-N 544 C9H15N5O 209.253 1814 0.38 -1.02 38304-91-5 93.63 0 minoxidil 166 -dil " -INDIGO-08151712092D 15 16 0 0 0 0 0 0 0 0999 V2000 0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 M CHG 2 8 1 9 -1 M END " A potent direct-acting peripheral vasodilator (VASODILATOR AGENTS) that reduces peripheral resistance and produces a fall in BLOOD PRESSURE. (From Martindale, The Extra Pharmacopoeia, 30th ed, p371) f 4 5 0 0 0 0 1 NA 6 2 InChI=1S/C9H15N5O/c10-7-6-8(12-9(11)14(7)15)13-4-2-1-3-5-13/h6H,1-5,10H2,(H2,11,12) NC1=CC(=NC(N)=[N+]1[O-])N1CCCCC1 10 159 ZFMITUMMTDLWHR-UHFFFAOYSA-N OFP 545 C12H19NO2 209.289 1168 0.82 -1.4 36981-91-6 52.49 0 fepradinol " -INDIGO-08151712092D 15 15 0 0 0 0 0 0 0 0999 V2000 -0.3583 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 M END " t 6 6 0 0 0 0 5 NA 3 3 InChI=1S/C12H19NO2/c1-12(2,9-14)13-8-11(15)10-6-4-3-5-7-10/h3-7,11,13-15H,8-9H2,1-2H3 CC(C)(CO)NCC(O)C1=CC=CC=C1 6 PVOOBRUZWPQOER-UHFFFAOYSA-N 5996 C23H32O4 372.505 5588 3.88 -4.88 25092-41-5 60.44 0 norgestomet -gest- " -INDIGO-07272214422D 31 34 0 0 1 0 0 0 0 0999 V2000 2.5615 -2.7373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0297 -3.3680 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3784 -3.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6955 -3.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9249 -2.6189 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9844 -1.7960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3015 -1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3611 -0.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4408 -1.6929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1127 -2.4737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4191 -3.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5701 -2.0107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7494 -2.5921 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3895 -1.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2812 -1.9614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0934 -2.1066 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6252 -1.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3737 -2.8825 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6540 -3.6584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1858 -3.0277 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9055 -2.2518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7176 -2.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5297 -2.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8100 -3.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6221 -3.4634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2782 -3.9489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4661 -3.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9343 -4.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1221 -4.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8418 -3.5132 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3100 -4.1439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 1 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 5 10 1 6 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 5 13 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 6 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 6 0 0 0 16 18 1 0 0 0 0 18 19 1 1 0 0 0 18 20 1 0 0 0 0 20 21 1 6 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 20 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 2 30 1 0 0 0 0 18 30 1 0 0 0 0 30 31 1 6 0 0 0 M END " Synthetic 19-norprogesterone that synchronizes estrus in cattle without reducing fertility. It affects pituitary gonadotropins the menstrual cycle in humans f 0 18 5 0 0 3 3 NA 4 0 InChI=1S/C23H32O4/c1-13-12-22(4)20(9-10-23(22,14(2)24)27-15(3)25)19-7-5-16-11-17(26)6-8-18(16)21(13)19/h11,13,18-21H,5-10,12H2,1-4H3/t13-,18-,19-,20-,21+,22-,23-/m0/s1 [H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)C[C@H](C)[C@]3([H])[C@@]4([H])CCC(=O)C=C4CC[C@@]23[H] 24 IWSXBCZCPVUWHT-VIFKTUCRSA-N 546 C12H19NO2 209.289 286 1.5 -2.05 3703-79-5 52.49 0 bamethan " -INDIGO-08151712092D 15 15 0 0 0 0 0 0 0 0999 V2000 -0.7170 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4319 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7129 -1.5630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4319 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8617 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8617 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5766 -3.2140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5745 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 M END " t 6 6 0 0 0 0 6 NA 3 3 InChI=1S/C12H19NO2/c1-2-3-8-13-9-12(15)10-4-6-11(14)7-5-10/h4-7,12-15H,2-3,8-9H2,1H3 CCCCNCC(O)C1=CC=C(O)C=C1 6 RDUHXGIIUDVSHR-UHFFFAOYSA-N 547 C10H15N3S 209.31 2558 1.44 -2.5 101626-70-4 42.15 0 talipexole " -INDIGO-08151712092D 14 15 0 0 0 0 0 0 0 0999 V2000 3.0481 -0.8399 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3332 -1.2537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3332 -2.0792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6203 -0.8399 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9034 -2.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9034 -1.2537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2581 -2.5954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2581 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5449 -2.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5449 -0.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9034 -1.6654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6183 -1.2537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3332 -1.6654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0481 -1.2537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 M END " dopamine receptor agonist; structure given in first source f 3 5 2 0 0 0 2 NA 3 1 InChI=1S/C10H15N3S/c1-2-5-13-6-3-8-9(4-7-13)14-10(11)12-8/h2H,1,3-7H2,(H2,11,12) NC1=NC2=C(CCN(CC=C)CC2)S1 10 DHSSDEDRBUKTQY-UHFFFAOYSA-N 548 C10H12ClN3 209.68 2700 1.97 -2.44 4201-22-3 36.42 0 tolonidine -onidine " -INDIGO-08151712092D 14 15 0 0 0 0 0 0 0 0999 V2000 -0.4033 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3112 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1177 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0236 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3112 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7728 -1.4678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3859 -2.7452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0236 -0.7370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0236 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4545 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2171 -2.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4545 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 M END " f 6 3 1 0 1 1 1 NA 3 2 InChI=1S/C10H12ClN3/c1-7-2-3-9(8(11)6-7)14-10-12-4-5-13-10/h2-3,6H,4-5H2,1H3,(H2,12,13,14) CC1=CC(Cl)=C(NC2=NCCN2)C=C1 12 KWBTZIFLQYYPTH-UHFFFAOYSA-N 549 C12H6N2O2 210.192 3433 0.82 -2.09 84-12-8 59.92 0 phanquinone " -INDIGO-08151712092D 16 18 0 0 0 0 0 0 0 0999 V2000 1.7851 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 15 16 2 0 0 0 0 M END " f 10 0 2 0 0 2 0 NA 4 0 InChI=1S/C12H6N2O2/c15-11-9-7(3-1-5-13-9)8-4-2-6-14-10(8)12(11)16/h1-6H O=C1C(=O)C2=C(C=CC=N2)C2=CC=CN=C12 18 VLPADTBFADIFKG-UHFFFAOYSA-N 565 C13H13N3 211.268 2808 0.9 -3.38 249296-44-4 37.81 0 varenicline 19 -nicline " -INDIGO-08151712092D 18 21 0 0 0 0 0 0 0 0999 V2000 1.7384 0.0295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0239 -0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0239 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7384 -1.6206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4529 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4529 -0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3095 0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4050 -0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4050 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3095 -1.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0500 -1.7224 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8543 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2123 -0.7955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8543 -0.0522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0500 0.1314 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3814 -0.8106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0500 0.9564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0500 -2.5474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 7 2 2 0 0 0 0 10 3 2 0 0 0 0 11 12 1 6 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 14 1 6 0 0 0 15 8 1 0 0 0 0 9 11 1 0 0 0 0 15 16 1 0 0 0 0 16 11 1 0 0 0 0 15 17 1 1 0 0 0 11 18 1 1 0 0 0 M END " A benzazepine derivative that functions as an ALPHA4-BETA2 NICOTINIC RECEPTOR partial agonist. It is used for SMOKING CESSATION. f 8 5 0 0 0 0 0 NA 3 1 InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2/t8-,9+ C1[C@H]2CNC[C@@H]1C1=C2C=C2N=CC=NC2=C1 19 15 JQSHBVHOMNKWFT-DTORHVGOSA-N OFP 550 C10H14N2O3 210.233 232 1.1 -1.61 77-02-1 75.27 0 aprobarbital -barb- " -INDIGO-08151712092D 15 15 0 0 0 0 0 0 0 0999 V2000 -0.7161 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4301 -2.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1441 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7161 -3.8811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -3.8811 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -1.4076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 -2.6453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 -3.4698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -3.8811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 11 14 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 M END " f 0 5 5 0 0 3 3 NA 5 2 InChI=1S/C10H14N2O3/c1-4-5-10(6(2)3)7(13)11-9(15)12-8(10)14/h4,6H,1,5H2,2-3H3,(H2,11,12,13,14,15) CC(C)C1(CC=C)C(=O)NC(=O)NC1=O 10 UORJNBVJVRLXMQ-UHFFFAOYSA-N 812 C11H10O6 238.195 3160 0.28 -2.23 486-79-3 89.9 0 dipyrocetyl " -INDIGO-08151712092D 17 17 0 0 0 0 0 0 0 0999 V2000 1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 9 13 2 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 M END " f 6 2 3 0 0 3 5 NA 6 1 InChI=1S/C11H10O6/c1-6(12)16-9-5-3-4-8(11(14)15)10(9)17-7(2)13/h3-5H,1-2H3,(H,14,15) CC(=O)OC1=CC=CC(C(O)=O)=C1OC(C)=O 11 NYIZXMGNIUSNKL-UHFFFAOYSA-N 552 C14H14N2 210.28 3369 3.83 -3.74 835-31-4 24.39 0 naphazoline 79 -azoline " -INDIGO-08151712092D 16 18 0 0 0 0 0 0 0 0999 V2000 -0.0429 -1.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0429 -2.7426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7567 -1.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6688 -3.1578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7547 -3.1578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4398 -2.0125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9940 -0.7363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6688 -3.9882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3805 -2.7426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7547 -3.9882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0922 -1.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8243 -0.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0429 -4.4054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3805 -4.4054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0922 -3.1578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0922 -3.9882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 10 13 2 0 0 0 0 11 12 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 M END " An adrenergic vasoconstrictor agent used as a decongestant. f 10 3 1 0 0 1 2 NA 2 1 InChI=1S/C14H14N2/c1-2-7-13-11(4-1)5-3-6-12(13)10-14-15-8-9-16-14/h1-7H,8-10H2,(H,15,16) C(C1=NCCN1)C1=CC=CC2=CC=CC=C12 16 78 CNIIGCLFLJGOGP-UHFFFAOYSA-N OFP 553 C9H18N6 210.285 141 1.66 -1.83 645-05-6 48.39 0 altretamine " -INDIGO-08151712092D 15 15 0 0 0 0 0 0 0 0999 V2000 1.4298 -3.6257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -4.4512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -2.3885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -3.6257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -1.1492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -2.3885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -3.6257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7128 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7169 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -4.4512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 M END " The precise mechanism by which altretamine capsules exerts its cytotoxic effect is unknown, although a number of theoretical possibilities have been studied. Structurally, altretamine capsules resembles the alkylating agent triethylenemelamine, yet in vitro tests for alkylating activity of altretamine capsules and its metabolites have been negative. Altretamine capsules has been demonstrated to be efficacious for certain ovarian tumors resistant to classical alkylating agents. Metabolism of altretamine is a requirement for cytotoxicity. Synthetic monohydroxymethylmelamines, and products of altretamine metabolism, in vitro and in vivo, can form covalent adducts with tissue macromolecules including DNA, but the relevance of these reactions to antitumor activity is unknown. f 3 6 0 0 0 0 3 NA 6 0 InChI=1S/C9H18N6/c1-13(2)7-10-8(14(3)4)12-9(11-7)15(5)6/h1-6H3 CN(C)C1=NC(=NC(=N1)N(C)C)N(C)C 6 UUVWYPNAQBNQJQ-UHFFFAOYSA-N OFM 570 C14H12O2 212.248 1141 3.3 -3.76 5728-52-9 37.3 0 felbinac -ac " -INDIGO-08151712092D 16 17 0 0 0 0 0 0 0 0999 V2000 -1.4289 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 M END " an anti-inflammatory/analgesic agent which has been developed into a topical gel for local treatment and pain and inflammation associated with conditions of the musculo-skeletal system f 12 1 1 0 0 1 3 NA 2 1 InChI=1S/C14H12O2/c15-14(16)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H,10H2,(H,15,16) OC(=O)CC1=CC=C(C=C1)C1=CC=CC=C1 13 QRZAKQDHEVVFRX-UHFFFAOYSA-N 554 C4H10N3O5P 211.114 3464 -1.73 -1.78 67-07-2 133.95 0 phosphocreatine " -INDIGO-08151712092D 13 12 0 0 0 0 0 0 0 0999 V2000 -0.3564 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -0.7374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -1.5630 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.7883 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3745 -0.8460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2000 -0.8460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -1.5630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7883 -2.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 M END " An endogenous substance found mainly in skeletal muscle of vertebrates. It has been tried in the treatment of cardiac disorders and has been added to cardioplegic solutions. (Reynolds JEF(Ed): Martindale: The Extra Pharmacopoeia (electronic version). Micromedex, Inc, Englewood, CO, 1996) f 0 2 2 0 0 2 3 NA 8 5 InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12) CN(CC(O)=O)C(=N)NP(O)(O)=O 6 DRBBFCLWYRJSJZ-UHFFFAOYSA-N 555 C8H9N3O4 211.177 1919 0.54 -2.25 65141-46-0 97.04 0 nicorandil nico- " -INDIGO-08151712092D 15 15 0 0 0 0 0 0 0 0999 V2000 1.0734 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7883 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7883 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -1.5630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -2.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -1.5630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 M CHG 2 13 1 15 -1 M END " A derivative of the NIACINAMIDE that is structurally combined with an organic nitrate. It is a potassium-channel opener that causes vasodilatation of arterioles and large coronary arteries. Its nitrate-like properties produce venous vasodilation through stimulation of guanylate cyclase. f 5 2 1 0 0 1 5 NA 7 1 InChI=1S/C8H9N3O4/c12-8(7-2-1-3-9-6-7)10-4-5-15-11(13)14/h1-3,6H,4-5H2,(H,10,12) [O-][N+](=O)OCCNC(=O)C1=CN=CC=C1 10 LBHIOVVIQHSOQN-UHFFFAOYSA-N 556 C10H13NO4 211.217 1762 -2.26 -1.97 555-30-6 103.78 0 methyldopa 13 -dopa " -INDIGO-08151712092D 15 15 0 0 0 0 0 0 0 0999 V2000 0.3337 -1.5865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0502 -2.0001 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3808 -2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8097 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0502 -2.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7646 -2.4115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0932 -1.5865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3808 -2.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5241 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8097 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8097 -2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0932 -3.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5241 -1.5865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8097 -2.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5241 -3.2366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 6 0 0 0 2 6 1 1 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 M END " An alpha-2 adrenergic agonist that has both central and peripheral nervous system effects. Its primary clinical use is as an antihypertensive agent. f 6 3 1 0 0 1 3 NA 5 4 InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1 C[C@](N)(CC1=CC(O)=C(O)C=C1)C(O)=O 7 7 CJCSPKMFHVPWAR-JTQLQIEISA-N OFP 557 C10H13NO4 211.217 1673 -0.28 -1.99 7101-51-1 92.78 0 melevodopa -dopa " -INDIGO-08151712092D 15 15 0 0 0 0 0 0 0 0999 V2000 -0.0020 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.9735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7165 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 1 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 M END " f 6 3 1 0 0 1 4 NA 5 3 InChI=1S/C10H13NO4/c1-15-10(14)7(11)4-6-2-3-8(12)9(13)5-6/h2-3,5,7,12-13H,4,11H2,1H3/t7-/m0/s1 COC(=O)[C@@H](N)CC1=CC(O)=C(O)C=C1 8 XBBDACCLCFWBSI-ZETCQYMHSA-N 558 C9H13N3O3 211.221 2856 -1.25 -1.48 7481-89-2 88.15 0 zalcitabine -citabine " -INDIGO-08151712092D 15 16 0 0 0 0 0 0 0 0999 V2000 -1.3827 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3827 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6698 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0996 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0451 -1.5630 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6698 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0996 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7006 -2.0669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3134 -0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3827 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8145 -3.2140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3827 -1.5630 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1451 -0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0976 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8125 -1.5630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 3 1 1 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 12 8 1 0 0 0 0 9 13 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 1 0 0 0 14 15 1 0 0 0 0 M END " A dideoxynucleoside compound in which the 3'-hydroxy group on the sugar moiety has been replaced by a hydrogen. This modification prevents the formation of phosphodiester linkages which are needed for the completion of nucleic acid chains. The compound is a potent inhibitor of HIV replication at low concentrations, acting as a chain-terminator of viral DNA by binding to reverse transcriptase. Its principal toxic side effect is axonal degeneration resulting in peripheral neuropathy. f 0 5 4 0 0 2 2 NA 6 2 InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 NC1=NC(=O)N(C=C1)[C@H]1CC[C@@H](CO)O1 11 WREGKURFCTUGRC-POYBYMJQSA-N OFM 561 C11H17NO3 211.261 1753 0.59 -1.36 390-28-3 64.71 0 methoxamine " -INDIGO-08151712092D 15 15 0 0 0 0 0 0 0 0999 V2000 0.3561 -1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0703 -2.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3561 -1.1481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3581 -2.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7846 -1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0703 -3.2110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0703 -1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3581 -3.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0703 -1.1481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7866 -2.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0703 -3.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7846 -0.7368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7866 -3.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0703 -4.4471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7846 -4.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 M END " An alpha-1 adrenergic agonist that causes prolonged peripheral VASOCONSTRICTION. t 6 5 0 0 0 0 4 NA 4 2 InChI=1S/C11H17NO3/c1-7(12)11(13)9-6-8(14-2)4-5-10(9)15-3/h4-7,11,13H,12H2,1-3H3 COC1=CC(C(O)C(C)N)=C(OC)C=C1 6 WJAJPNHVVFWKKL-UHFFFAOYSA-N OFM 562 C11H17NO3 211.261 1720 0.08 -1.48 586-06-1 72.72 0 orciprenaline 2 -terenol " -INDIGO-08151712092D 15 15 0 0 0 0 0 0 0 0999 V2000 -0.0020 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 M END " A beta-2 adrenergic agonist used in the treatment of ASTHMA and BRONCHIAL SPASM. t 6 5 0 0 0 0 4 NA 4 4 InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8/h3-5,7,11-15H,6H2,1-2H3 CC(C)NCC(O)C1=CC(O)=CC(O)=C1 6 2 LMOINURANNBYCM-UHFFFAOYSA-N OFP 563 C11H17NO3 211.261 1499 0.15 -1.56 7683-59-2 72.72 0 isoprenaline 10 -prenaline " -INDIGO-08151712092D 15 15 0 0 0 0 0 0 0 0999 V2000 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 6 5 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 8 15 1 0 0 0 0 M END " Isopropyl analog of EPINEPHRINE; beta-sympathomimetic that acts on the heart, bronchi, skeletal muscle, alimentary tract, etc. It is used mainly as bronchodilator and heart stimulant. t 6 5 0 0 0 0 4 NA 4 4 InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3 CC(C)NCC(O)C1=CC=C(O)C(O)=C1 6 6 JWZZKOKVBUJMES-UHFFFAOYSA-N OFP 564 C11H17NO3 211.261 914 0.15 -1.31 497-75-6 72.72 0 dioxethedrin -drine " -INDIGO-08151712092D 15 15 0 0 0 0 0 0 0 0999 V2000 0.3562 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 M END " f 6 5 0 0 0 0 4 NA 4 4 InChI=1S/C11H17NO3/c1-3-12-7(2)11(15)8-4-5-9(13)10(14)6-8/h4-7,11-15H,3H2,1-2H3 CCNC(C)C(O)C1=CC(O)=C(O)C=C1 6 OHDICGSRVLBVLC-UHFFFAOYSA-N 566 C10H17N3S 211.33 2233 1.47 -3.18 104632-26-0 50.94 0 pramipexole 199 " -INDIGO-08151712092D 14 15 0 0 0 0 0 0 0 0999 V2000 3.2181 -0.7374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7883 -0.7374 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.1492 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0734 -0.7374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 10 8 1 0 0 0 0 10 9 1 0 0 0 0 10 11 1 6 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M END " A dopamine agonist that binds with high selectivity and specificity to the D2 subfamily of dopamine receptors of which it has a preferential affinity to D3 receptors, and has full intrinsic activity. Pramipexole alleviates parkinsonian motor deficits by stimulation of dopamine receptors in the striatum. Animal studies have shown that pramipexole inhibits dopamine synthesis, release, and turnover. f 3 7 0 0 0 0 3 NA 3 2 InChI=1S/C10H17N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h7,12H,2-6H2,1H3,(H2,11,13)/t7-/m0/s1 CCCN[C@H]1CCC2=C(C1)SC(N)=N2 9 47 FASDKYOPVNHBLU-ZETCQYMHSA-N OFP 5997 C15H23N5O2S 337.44 5589 1.77 -3.26 1208319-26-9 90.98 0 oclacitinib -citinib " -INDIGO-07272214422D 23 25 0 0 0 0 0 0 0 0999 V2000 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8743 -1.7605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6993 -3.1895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7846 -0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2695 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7846 1.0799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 7 6 1 1 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 10 13 1 6 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 16 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 15 23 4 0 0 0 0 M STY 1 1 DAT M SLB 1 1 1 M SAL 1 1 19 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DA ALL 1 1 M SED 1 IMPL_H1 M END " f 6 9 0 0 0 0 4 NA 7 2 InChI=1/C15H23N5O2S/c1-16-23(21,22)9-11-3-5-12(6-4-11)20(2)15-13-7-8-17-14(13)18-10-19-15/h7-8,10-12,16H,3-6,9H2,1-2H3,(H,17,18,19)/t11-,12- CNS(=O)(=O)C[C@H]1CC[C@@H](CC1)N(C)C2=C3C=CNC3=NC=N2 18 HJWLJNBZVZDLAQ-HAQNSBGRNA-N 5998 C19H22FN3O 327.403 5590 3.59 -3.15 1649-18-9 36.44 0 azaperone -perone " -INDIGO-07272214422D 24 26 0 0 0 0 0 0 0 0999 V2000 -2.1434 -3.7125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -7.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 13 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 19 24 4 0 0 0 0 M END " A butyrophenone used in the treatment of PSYCHOSES f 11 7 1 0 1 1 6 NA 4 0 InChI=1S/C19H22FN3O/c20-17-8-6-16(7-9-17)18(24)4-3-11-22-12-14-23(15-13-22)19-5-1-2-10-21-19/h1-2,5-10H,3-4,11-15H2 FC1=CC=C(C=C1)C(=O)CCCN2CCN(CC2)C3=CC=CC=N3 19 XTKDAFGWCDAMPY-UHFFFAOYSA-N 5999 C19H20F3N3O3 395.382 5591 0.79 -4.19 113617-63-3 72.88 0 orbifloxacin -oxacin " -INDIGO-07272214422D 28 31 0 0 1 0 0 0 0 0999 V2000 -2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2704 -3.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4454 -3.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 1 0 0 0 6 8 1 0 0 0 0 2 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 10 12 4 0 0 0 0 12 13 1 0 0 0 0 12 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 20 22 1 0 0 0 0 19 23 1 0 0 0 0 14 23 4 0 0 0 0 23 24 4 0 0 0 0 9 24 4 0 0 0 0 24 25 1 0 0 0 0 17 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 M END " f 6 9 4 0 3 2 3 NA 6 2 InChI=1S/C19H20F3N3O3/c1-8-5-24(6-9(2)23-8)17-14(21)13(20)12-16(15(17)22)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6H2,1-2H3,(H,27,28)/t8-,9+ C[C@H]1CN(C[C@@H](C)N1)C2=C(F)C(F)=C3C(=O)C(=CN(C4CC4)C3=C2F)C(O)=O 23 QIPQASLPWJVQMH-DTORHVGOSA-N 567 C10H10ClNO2 211.65 3707 1.55 -2.16 132-89-8 38.33 0 chlorthenoxazine " -INDIGO-08151712092D 14 15 0 0 0 0 0 0 0 0999 V2000 3.8786 -2.8875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1641 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1641 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4496 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4496 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7351 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7351 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0207 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3062 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4083 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4083 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3062 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0207 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7351 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 4 14 1 0 0 0 0 M END " t 6 3 1 0 1 1 2 NA 3 1 InChI=1S/C10H10ClNO2/c11-6-5-9-12-10(13)7-3-1-2-4-8(7)14-9/h1-4,9H,5-6H2,(H,12,13) ClCCC1NC(=O)C2=CC=CC=C2O1 12 YEKMWXFHPZBZLR-UHFFFAOYSA-N 568 C12H18ClN 211.73 1664 2.81 -4.08 17243-57-1 12.03 0 mefenorex -orex " -INDIGO-08151712092D 14 14 0 0 0 0 0 0 0 0999 V2000 -0.7145 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.9735 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 M END " t 6 6 0 0 1 0 6 NA 1 1 InChI=1S/C12H18ClN/c1-11(14-9-5-8-13)10-12-6-3-2-4-7-12/h2-4,6-7,11,14H,5,8-10H2,1H3 CC(CC1=CC=CC=C1)NCCCCl 6 XXVROGAVTTXONC-UHFFFAOYSA-N 569 C8H8N2O3S 212.22 2872 -0.36 -2.01 68291-97-4 86.19 0 zonisamide 58 " -INDIGO-08151712092D 14 15 0 0 0 0 0 0 0 0999 V2000 1.0700 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7840 -1.9723 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -2.3855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1973 -1.2582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3728 -1.2582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0721 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.1478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0721 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 M END " an antiseizure drug chemically classified as a sulfonamide and unrelated to other antiseizure agents, blocks sodium channels and reduces voltage-dependent, transient inward currents (T-type Ca2+ currents), consequently stabilizing neuronal membranes and suppressing neuronal hypersynchronization f 7 1 0 0 0 0 2 NA 5 1 InChI=1S/C8H8N2O3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H2,9,11,12) NS(=O)(=O)CC1=NOC2=CC=CC=C12 12 39 UBQNRHZMVUUOMG-UHFFFAOYSA-N OFP 589 C6H6N4O3S 214.2 1941 0.81 -1.99 61-57-4 88.37 0 niridazole " -INDIGO-08151712092D 14 15 0 0 0 0 0 0 0 0999 V2000 -1.4987 -1.6238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4987 -2.4488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8312 -2.9338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1661 -2.9338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0466 -2.6788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0862 -3.7184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9112 -3.7184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2083 -1.8942 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6208 -3.1637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0333 -1.8942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2883 -2.6788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5183 -1.2268 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1827 -0.4731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3387 -1.3130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 M CHG 2 12 1 13 -1 M END " An antischistosomal agent that has become obsolete. f 3 2 1 0 0 1 2 NA 7 1 InChI=1S/C6H6N4O3S/c11-5-7-1-2-9(5)6-8-3-4(14-6)10(12)13/h3H,1-2H2,(H,7,11) [O-][N+](=O)C1=CN=C(S1)N1CCNC1=O 12 RDXLYGJSWZYTFJ-UHFFFAOYSA-N 571 C14H12O2 212.248 335 3.94 -4.03 120-51-4 26.3 0 benzyl benzoate " -INDIGO-08151712092D 16 17 0 0 0 0 0 0 0 0999 V2000 -0.7144 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 M END " f 12 1 1 0 0 1 4 NA 2 0 InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2 O=C(OCC1=CC=CC=C1)C1=CC=CC=C1 14 SESFRYSPDFLNCH-UHFFFAOYSA-N OFM 6005 C12H9NS 199.27 5597 3.91 -2.71 92-84-2 12.03 0 phenothiazine " -INDIGO-07272214422D 14 16 0 0 0 0 0 0 0 0999 V2000 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 1 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 9 14 4 0 0 0 0 M END " f 12 0 0 0 0 0 0 NA 1 1 InChI=1S/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,13H N1C2=CC=CC=C2SC3=C1C=CC=C3 16 WJFKNYWRSNBZNX-UHFFFAOYSA-N 6007 C11H12NO4PS2 317.31 5599 3.11 -3.85 0732-11-6 55.84 0 phosmet " -INDIGO-07272214422D 19 20 0 0 0 0 0 0 0 0999 V2000 -3.9284 -2.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5159 -1.4124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 -1.4124 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 -2.2374 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 -0.5874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9765 -0.1749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 -1.4124 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 -0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -1.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 -2.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -0.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 0.7541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 12 17 4 0 0 0 0 13 18 1 0 0 0 0 9 18 1 0 0 0 0 18 19 2 0 0 0 0 M END " An organothiophosphorus insecticide that has been used to control pig mange f 6 3 2 0 0 2 5 NA 5 0 InChI=1S/C11H12NO4PS2/c1-15-17(18,16-2)19-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,7H2,1-2H3 COP(=S)(OC)SCN1C(=O)C2=C(C=CC=C2)C1=O 13 LMNZTLDVJIUSHT-UHFFFAOYSA-N 6008 C17H31ClN2O5S 410.95 5600 2.13 -2.07 79548-73-5 111.05 0 pirlimycin -mycin " -INDIGO-07272214422D 28 29 0 0 1 0 0 0 0 0999 V2000 2.1434 -1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.0625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5724 -4.5375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.5375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 6 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 4 1 6 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 6 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 6 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 6 0 0 0 17 2 1 1 0 0 0 17 18 1 6 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 6 0 0 0 21 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 6 0 0 0 23 25 1 0 0 0 0 25 26 1 1 0 0 0 25 27 1 0 0 0 0 17 27 1 0 0 0 0 27 28 1 1 0 0 0 M END " f 0 16 1 0 1 1 6 NA 7 5 InChI=1S/C17H31ClN2O5S/c1-4-9-5-6-19-10(7-9)16(24)20-11(8(2)18)15-13(22)12(21)14(23)17(25-15)26-3/h8-15,17,19,21-23H,4-7H2,1-3H3,(H,20,24)/t8-,9+,10-,11+,12-,13+,14+,15+,17+/m0/s1 [H][C@@](NC(=O)[C@@H]1C[C@H](CC)CCN1)([C@H](C)Cl)[C@@]2([H])O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O 13 HBJOXQRURQPDEX-MHXMMLMNSA-N 6004 5596 1363409-60-2 pegbovigrastim -grastim " Mrv2114 07262220390D 0 0 0 0 0 999 V3000 M V30 BEGIN CTAB M V30 COUNTS 0 0 0 0 0 M V30 BEGIN ATOM M V30 END ATOM M V30 END CTAB M END " Bovine immunomodulator f NA 572 C10H16N2O3 212.249 449 1.71 -2.22 77-28-1 75.27 0 butobarbital -barb- " -INDIGO-08151712092D 15 15 0 0 0 0 0 0 0 0999 V2000 -0.3585 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -3.2140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -3.2140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5011 -3.2140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 11 14 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 M END " Butobarbital should be distinguished from Butabarbital (a synonym for Secbutabarbital) f 0 7 3 0 0 3 4 NA 5 2 InChI=1S/C10H16N2O3/c1-3-5-6-10(4-2)7(13)11-9(15)12-8(10)14/h3-6H2,1-2H3,(H2,11,12,13,14,15) CCCCC1(CC)C(=O)NC(=O)NC1=O 9 STDBAQMTJLUMFW-UHFFFAOYSA-N 573 C10H16N2O3 212.249 439 1.58 -2.18 125-40-6 75.27 0 secbutabarbital -barb- " -INDIGO-08151712092D 15 15 0 0 0 0 0 0 0 0999 V2000 -0.3582 -3.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -4.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -4.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -2.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -3.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.5907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.3522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -2.5907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -2.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -0.9407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -0.9407 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.4157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -2.1772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.3522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -0.9407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 11 14 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 M END " Butabarbital (a synonym for Secbutabarbital) should be distinguished from Butobarbital t 0 7 3 0 0 3 3 NA 5 2 InChI=1S/C10H16N2O3/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15) CCC(C)C1(CC)C(=O)NC(=O)NC1=O 9 ZRIHAIZYIMGOAB-UHFFFAOYSA-N OFM 575 C10H16N2OS 212.31 106 2.5 -2.76 830-89-7 32.34 0 albutoin -toin " -INDIGO-08151712092D 14 14 0 0 0 0 0 0 0 0999 V2000 1.2488 -2.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9632 -2.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5343 -2.0144 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6777 -2.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2968 -2.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8025 -1.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7820 -2.6818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5343 -1.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5947 -1.0154 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1474 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2488 -0.8291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9632 -1.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6777 -0.8291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9632 -2.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 M END " f 0 6 4 0 0 2 4 NA 3 1 InChI=1S/C10H16N2OS/c1-4-5-12-9(13)8(6-7(2)3)11-10(12)14/h4,7-8H,1,5-6H2,2-3H3,(H,11,14) CC(C)CC1NC(=S)N(CC=C)C1=O 8 RATGSRSDPNECNO-UHFFFAOYSA-N 576 C9H11NO5 213.189 971 -2.48 -1.14 23651-95-8 124.01 0 droxidopa 3 -dopa " -INDIGO-08151712092D 15 15 0 0 0 0 0 0 0 0999 V2000 0.3582 -1.5620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0727 -1.9734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3582 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 1 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 1 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 M END " A synthetic precursor of norepinephrine that is used in the treatment of PARKINSONIAN DISORDERS and ORTHOSTATIC HYPOTENSION. f 6 2 1 0 0 1 3 NA 6 5 InChI=1S/C9H11NO5/c10-7(9(14)15)8(13)4-1-2-5(11)6(12)3-4/h1-3,7-8,11-13H,10H2,(H,14,15)/t7-,8+/m0/s1 N[C@@H]([C@H](O)C1=CC(O)=C(O)C=C1)C(O)=O 7 1 QXWYKJLNLSIPIN-JGVFFNPUSA-N OFP 577 C8H11N3O4 213.193 3635 -1.77 -1.16 145918-75-8 97.38 0 troxacitabine -citabine " -INDIGO-08151712092D 16 17 0 0 0 0 0 0 0 0999 V2000 -1.8368 -1.5240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1219 -1.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4089 -1.5228 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1238 -0.2845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3060 -1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4089 0.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3079 -0.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4080 0.9543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4089 -2.3478 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0763 -2.8327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8214 -3.6173 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0036 -3.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2586 -2.8327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3063 -4.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3056 -1.9353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1268 -4.1985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 9 3 1 6 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 11 14 1 6 0 0 0 9 15 1 1 0 0 0 14 16 1 0 0 0 0 M END " f 0 4 4 0 0 2 2 NA 7 2 InChI=1S/C8H11N3O4/c9-5-1-2-11(8(13)10-5)6-4-14-7(3-12)15-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7-/m0/s1 NC1=NC(=O)N(C=C1)[C@@H]1CO[C@H](CO)O1 11 RXRGZNYSEHTMHC-BQBZGAKWSA-N 578 C10H15NO4 213.233 3201 -1.18 -0.78 487-79-6 86.63 0 kainic acid " -INDIGO-08151712092D 15 15 0 0 0 0 0 0 0 0999 V2000 1.0031 -3.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0031 -3.9695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2805 -2.7453 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7176 -4.3830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2886 -4.3830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5507 -2.7453 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5486 -1.9735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2652 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7882 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2631 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1044 -1.4678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9796 -2.7453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2652 -3.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9776 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2631 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 1 1 1 0 0 0 3 6 1 0 0 0 0 7 3 1 0 0 0 0 6 8 1 1 0 0 0 6 9 1 0 0 0 0 7 10 1 6 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 M END " (2S-(2 alpha,3 beta,4 beta))-2-Carboxy-4-(1-methylethenyl)-3-pyrrolidineacetic acid. Ascaricide obtained from the red alga Digenea simplex. It is a potent excitatory amino acid agonist at some types of excitatory amino acid receptors and has been used to discriminate among receptor types. Like many excitatory amino acid agonists it can cause neurotoxicity and has been used experimentally for that purpose. f 0 6 4 0 0 2 4 NA 5 3 InChI=1S/C10H15NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h6-7,9,11H,1,3-4H2,2H3,(H,12,13)(H,14,15)/t6-,7+,9-/m0/s1 CC(=C)[C@H]1CN[C@@H]([C@H]1CC(O)=O)C(O)=O 7 VLSMHEGGTFMBBZ-OOZYFLPDSA-N 579 C13H11NO2 213.236 3539 3.27 -3.17 87-17-2 49.33 0 salicylanilide -oxanide " -INDIGO-08151712092D 16 17 0 0 0 0 0 0 0 0999 V2000 0.3583 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 14 16 1 0 0 0 0 M END " f 12 0 1 0 0 1 2 NA 3 2 InChI=1S/C13H11NO2/c15-12-9-5-4-8-11(12)13(16)14-10-6-2-1-3-7-10/h1-9,15H,(H,14,16) OC1=C(C=CC=C1)C(=O)NC1=CC=CC=C1 14 WKEDVNSFRWHDNR-UHFFFAOYSA-N 674 C11H16N2O3 224.26 3380 1.16 -2.54 7413-36-7 75.4 0 nifenalol -alol " -INDIGO-08151712092D 16 16 0 0 0 0 0 0 0 0999 V2000 0.3562 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 M CHG 2 14 1 16 -1 M END " adrenergic beta-blocker with good antiarrhythmic properties; also tends to lower blood pressure & provide protection against angina; minor descriptor (75-86); on-line & INDEX MEDICUS search ETHANOLAMINES (75-86); RN given refers to parent cpd without isomeric designation t 6 5 0 0 0 0 5 NA 5 2 InChI=1S/C11H16N2O3/c1-8(2)12-7-11(14)9-3-5-10(6-4-9)13(15)16/h3-6,8,11-12,14H,7H2,1-2H3 CC(C)NCC(O)C1=CC=C(C=C1)[N+]([O-])=O 7 UAORFCGRZIGNCI-UHFFFAOYSA-N 580 C13H11NO2 213.236 3379 2.6 -2.02 94-44-0 39.19 0 benzyl nicotinate nico- " -INDIGO-08151712092D 16 17 0 0 0 0 0 0 0 0999 V2000 2.8579 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 M END " f 11 1 1 0 0 1 4 NA 3 0 InChI=1S/C13H11NO2/c15-13(12-7-4-8-14-9-12)16-10-11-5-2-1-3-6-11/h1-9H,10H2 O=C(OCC1=CC=CC=C1)C1=CC=CN=C1 14 KVYGGMBOZFWZBQ-UHFFFAOYSA-N 590 C13H10O3 214.22 3462 3.84 -3 118-55-8 46.53 0 phenyl salicylate 21 " -INDIGO-08151712092D 16 17 0 0 0 0 0 0 0 0999 V2000 1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 M END " f 12 0 1 0 0 1 3 NA 3 1 InChI=1S/C13H10O3/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h1-9,14H OC1=CC=CC=C1C(=O)OC1=CC=CC=C1 14 21 ZQBAKBUEJOMQEX-UHFFFAOYSA-N 6011 5602 691397-13-4 poloxalene " Mrv2114 07262222170D 0 0 0 0 0 999 V3000 M V30 BEGIN CTAB M V30 COUNTS 0 0 0 0 0 M V30 BEGIN ATOM M V30 END ATOM M V30 END CTAB M END " A copolymer of polyethylene and polypropylene ether glycol. It is non-ionic polyol surface-active agent used medically as fecal softener and in cattle for prevention of bloat f NA 6016 C3H6N2 70.095 5607 -0.98 -0.28 151-18-8 49.81 0 beta-aminopropionitrile " -INDIGO-07272214422D 5 4 0 0 0 0 0 0 0 0999 V2000 2.8875 -0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 3 0 0 0 0 M END " f 0 2 0 1 0 0 1 NA 2 1 InChI=1S/C3H6N2/c4-2-1-3-5/h1-2,4H2 NCCC#N 1 AGSPXMVUFBBBMO-UHFFFAOYSA-N 6017 C20H24N2OS 340.49 5608 4.91 -4.8 3568-24-9 23.55 0 propionylpromazine " -INDIGO-07272214422D 24 26 0 0 0 0 0 0 0 0999 V2000 -5.0013 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 10 15 4 0 0 0 0 11 16 1 0 0 0 0 7 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 8 23 4 0 0 0 0 23 24 4 0 0 0 0 5 24 4 0 0 0 0 M END " f 12 7 1 0 0 1 6 NA 3 0 InChI=1S/C20H24N2OS/c1-4-18(23)15-10-11-20-17(14-15)22(13-7-12-21(2)3)16-8-5-6-9-19(16)24-20/h5-6,8-11,14H,4,7,12-13H2,1-3H3 CCC(=O)C1=CC2=C(SC3=C(C=CC=C3)N2CCCN(C)C)C=C1 17 ZQTVCQIJTREKSP-UHFFFAOYSA-N 6018 C22H36O5 380.525 5609 2.62 -4.12 54120-61-5 86.99 0 prostalene -prost- " -INDIGO-07272214422D 27 27 0 0 1 0 0 0 0 0999 V2000 -2.8575 -2.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6859 -1.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9013 -1.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7298 -0.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9452 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7736 0.4620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0333 0.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5806 0.6335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6021 1.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1825 1.5239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3540 2.3309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1980 2.9440 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0185 2.8577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2145 3.6584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0215 3.4869 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6346 4.0390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1077 2.6664 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8222 2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5367 2.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2511 2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9656 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6801 2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3945 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1090 2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1090 3.0789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8235 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5380 2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 6 0 0 0 6 8 1 6 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 11 10 1 1 0 0 0 11 12 1 0 0 0 0 12 13 1 6 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 6 0 0 0 15 17 1 0 0 0 0 11 17 1 0 0 0 0 17 18 1 6 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 M END " Analog of prostaglandin F2 alpha f 0 16 5 1 0 1 12 NA 5 3 InChI=1S/C22H36O5/c1-4-5-10-14-22(2,26)15-13-18-17(19(23)16-20(18)24)11-8-6-7-9-12-21(25)27-3/h7-8,13,15,17-20,23-24,26H,4-5,9-12,14,16H2,1-3H3/b15-13+/t6?,17-,18-,19+,20-,22-/m1/s1 CCCCC[C@@](C)(O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC=C=CCCC(=O)OC 9 GNIYHUSSKSFYBD-MFZPGRHISA-N 581 C11H11N5 213.244 2120 2.32 -3.02 94-78-0 89.65 0 phenazopyridine 178 " -INDIGO-08151712092D 16 17 0 0 0 0 0 0 0 0999 V2000 -0.0020 -2.3869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8598 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 M END " A local anesthetic that has been used in urinary tract disorders. Its use is limited by problems with toxicity (primarily blood disorders) and potential carcinogenicity. f 11 0 0 0 0 0 2 NA 5 2 InChI=1S/C11H11N5/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8/h1-7H,(H4,12,13,14)/b16-15+ NC1=NC(N)=C(C=C1)\N=N\C1=CC=CC=C1 13 152 QPFYXYFORQJZEC-FOCLMDBBSA-N OFM 582 C10H19N3O2 213.281 1339 0.8 -2.09 40580-59-4 80.36 0 guanadrel guan- " -INDIGO-08151712092D 15 16 0 0 0 0 0 0 0 0999 V2000 0.7550 -2.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4690 -1.8332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0409 -1.8332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1830 -2.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7611 -2.1012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0102 -1.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1830 -3.0710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8971 -1.8332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2357 -1.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7611 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6511 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6511 -2.1605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4817 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4817 -2.1605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8971 -1.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 15 1 0 0 0 0 M END " f 0 9 1 0 0 1 2 NA 5 3 InChI=1S/C10H19N3O2/c11-9(12)13-6-8-7-14-10(15-8)4-2-1-3-5-10/h8H,1-7H2,(H4,11,12,13) NC(=N)NCC1COC2(CCCCC2)O1 10 HPBNRIOWIXYZFK-UHFFFAOYSA-N OFM 583 C10H12ClNO2 213.66 282 -0.62 -2.48 1134-47-0 63.32 0 baclofen 138 " -INDIGO-08151712092D 14 14 0 0 0 0 0 0 0 0999 V2000 0.3562 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4995 -2.3869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.6234 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M END " A GAMMA-AMINOBUTYRIC ACID derivative that is a specific agonist of GABA-B RECEPTORS. It is used in the treatment of MUSCLE SPASTICITY, especially that due to SPINAL CORD INJURIES. Its therapeutic effects result from actions at spinal and supraspinal sites, generally the reduction of excitatory transmission. t 6 3 1 0 1 1 4 NA 3 2 InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14) NCC(CC(O)=O)C1=CC=C(Cl)C=C1 7 87 KPYSYYIEGFHWSV-UHFFFAOYSA-N OFP 584 C11H16ClNO 213.71 714 2.13 -2.35 3811-25-4 32.26 0 clorprenaline -prenaline " -INDIGO-08151712092D 14 14 0 0 0 0 0 0 0 0999 V2000 -0.3583 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -0.7370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 M END " t 6 5 0 0 1 0 4 NA 2 2 InChI=1S/C11H16ClNO/c1-8(2)13-7-11(14)9-5-3-4-6-10(9)12/h3-6,8,11,13-14H,7H2,1-2H3 CC(C)NCC(O)C1=C(Cl)C=CC=C1 6 SSMSBSWKLKKXGG-UHFFFAOYSA-N 585 C9H5Cl2NO 214.05 611 3.34 -3.19 773-76-2 33.12 0 chloroxine " -INDIGO-08151712092D 13 14 0 0 0 0 0 0 0 0999 V2000 -0.3563 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -1.5624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7836 -1.5645 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -3.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -3.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -4.0505 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 8 9 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 M END " f 9 0 0 0 2 0 0 NA 2 1 InChI=1S/C9H5Cl2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H OC1=C2N=CC=CC2=C(Cl)C=C1Cl 11 WDFKMLRRRCGAKS-UHFFFAOYSA-N OFM 6161 C24H35NO5 417.546 5670 8.87 -5.38 18507-89-6 77.88 1 decoquinate -quine " -INDIGO-07272214432D 30 31 0 0 0 0 0 0 0 0999 V2000 2.8579 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -9.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 15 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 14 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 12 22 4 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 17 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 M END " A coccidiostat for poultry f 9 14 1 0 0 1 15 NA 6 1 InChI=1S/C24H35NO5/c1-4-7-8-9-10-11-12-13-14-30-21-15-18-20(16-22(21)28-5-2)25-17-19(23(18)26)24(27)29-6-3/h15-17H,4-14H2,1-3H3,(H,25,26) CCCCCCCCCCOC1=CC2=C(O)C(=CN=C2C=C1OCC)C(=O)OCC 12 JHAYEQICABJSTP-UHFFFAOYSA-N 586 C5H9Cl2N3O2 214.05 512 1.32 -2.15 154-93-8 61.77 0 carmustine 7 -mustine " -INDIGO-08151712092D 12 11 0 0 0 0 0 0 0 0999 V2000 0.7140 -1.9722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -1.1477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -1.9722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4280 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 -2.3855 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8561 -2.3855 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 M END " A cell-cycle phase nonspecific alkylating antineoplastic agent. It is used in the treatment of brain tumors and various other malignant neoplasms. (From Martindale, The Extra Pharmacopoeia, 30th ed, p462) This substance may reasonably be anticipated to be a carcinogen according to the Fourth Annual Report on Carcinogens (NTP 85-002, 1985). (From Merck Index, 11th ed) f 0 4 1 0 2 1 5 NA 5 1 InChI=1S/C5H9Cl2N3O2/c6-1-3-8-5(11)10(9-12)4-2-7/h1-4H2,(H,8,11) ClCCNC(=O)N(CCCl)N=O 5 7 DLGOEMSEDOSKAD-UHFFFAOYSA-N OFP 6155 C7H7Cl2NO 192.04 5664 2.87 -1.51 2971-90-6 33.12 0 clopidol " -INDIGO-07272214432D 11 11 0 0 0 0 0 0 0 0999 V2000 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 4 6 4 0 0 0 0 6 7 1 0 0 0 0 6 8 4 0 0 0 0 8 9 1 0 0 0 0 8 10 4 0 0 0 0 2 10 4 0 0 0 0 10 11 1 0 0 0 0 M END " A very effective anticoccidial agent used in poultry f 5 2 0 0 2 0 0 NA 2 1 InChI=1S/C7H7Cl2NO/c1-3-5(8)7(11)6(9)4(2)10-3/h1-2H3,(H,10,11) CC1=NC(C)=C(Cl)C(O)=C1Cl 6 ZDPIZLCVJAAHHR-UHFFFAOYSA-N 6156 C22H29ClO6 424.92 5665 2.43 -4.1 40665-92-7 107.22 0 cloprostenol -prost- " -INDIGO-07272214432D 29 30 0 0 1 0 0 0 0 0999 V2000 -3.6344 -8.2601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2475 -7.7081 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0321 -7.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2036 -8.7700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9883 -9.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1598 -9.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9444 -10.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5575 -9.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3860 -8.7278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9991 -8.1758 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.6014 -8.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0760 -6.9011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2913 -6.6461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1198 -5.8392 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6718 -5.2261 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4923 -5.3123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2593 -4.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4524 -4.6831 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8393 -4.1311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3661 -5.5036 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6517 -5.9161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6517 -6.7411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9372 -7.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2227 -6.7411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4917 -7.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2062 -6.7411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9207 -7.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6352 -6.7411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9207 -7.9786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 9 11 4 0 0 0 0 5 11 4 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 14 13 1 1 0 0 0 14 15 1 0 0 0 0 15 16 1 6 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 6 0 0 0 18 20 1 0 0 0 0 14 20 1 0 0 0 0 20 21 1 6 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 M END " A synthetic prostaglandin F2alpha analog. The compound has luteolytic effects and is used for the synchronization of estrus in cattle f 6 11 5 0 1 1 11 NA 6 4 InChI=1S/C22H29ClO6/c23-15-6-5-7-17(12-15)29-14-16(24)10-11-19-18(20(25)13-21(19)26)8-3-1-2-4-9-22(27)28/h1,3,5-7,10-12,16,18-21,24-26H,2,4,8-9,13-14H2,(H,27,28)/b3-1-,11-10+/t16-,18-,19-,20+,21-/m1/s1 O[C@@H](COC1=CC=CC(Cl)=C1)\C=C\[C@H]2[C@H](O)C[C@H](O)[C@@H]2C\C=C/CCCC(O)=O 14 VJGGHXVGBSZVMZ-QIZQQNKQSA-N 6157 C8H8Cl3N3O4S2 380.64 5666 0.57 -3.65 60200-06-08 146.34 0 clorsulon " -INDIGO-07272214432D 20 20 0 0 0 0 0 0 0 0999 V2000 0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5559 0.5230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7309 1.9520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 2 0 0 0 0 3 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 2 0 0 0 0 M END " Potent fasciolicide f 6 0 2 0 3 0 3 NA 7 3 InChI=1S/C8H8Cl3N3O4S2/c9-7(8(10)11)3-1-4(12)6(20(14,17)18)2-5(3)19(13,15)16/h1-2H,12H2,(H2,13,15,16)(H2,14,17,18) NC1=C(C=C(C(=C1)C(Cl)=C(Cl)Cl)S(N)(=O)=O)S(N)(=O)=O 11 QOVTVIYTBRHADL-UHFFFAOYSA-N 6158 C14H16ClO5PS 362.76 5667 4.53 -5.39 56-72-4 53.99 0 coumafos -fos " -INDIGO-07272214432D 22 23 0 0 0 0 0 0 0 0999 V2000 -0.7145 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -2.4750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -1.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -1.0461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 13 21 4 0 0 0 0 21 22 4 0 0 0 0 10 22 4 0 0 0 0 M END " A organothiophosphorus cholinesterase inhibitor that is used as an anthelmintic, insecticide, and as nematocide f 6 5 3 0 1 1 6 NA 5 0 InChI=1S/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3 CCOP(=S)(OCC)OC1=CC=C2C(C)=C(Cl)C(=O)OC2=C1 14 BXNANOICGRISHX-UHFFFAOYSA-N 591 C5H15N2O3PS 214.22 156 -1.85 -1.06 20537-88-6 95.58 0 amifostine 2 -fos- " -INDIGO-08151712092D 12 11 0 0 0 0 0 0 0 0999 V2000 -1.7883 -1.8641 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -1.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -1.4523 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9170 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -1.8641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0915 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -1.4523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -1.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5012 -1.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -1.4523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 M END " A phosphorothioate proposed as a radiation-protective agent. It causes splenic vasodilation and may block autonomic ganglia. f 0 5 0 0 0 0 7 NA 5 4 InChI=1S/C5H15N2O3PS/c6-2-1-3-7-4-5-12-11(8,9)10/h7H,1-6H2,(H2,8,9,10) NCCCNCCSP(O)(O)=O 1 2 JKOQGQFVAUAYPM-UHFFFAOYSA-N OFP 592 C8H10N2O3S 214.24 2497 -0.98 -1.71 144-80-9 89.26 0 sulfacetamide 114 sulfa- " -INDIGO-08151712092D 14 14 0 0 0 0 0 0 0 0999 V2000 0.3583 -1.5620 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 -0.8455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 -0.8455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M END " An anti-bacterial agent that is used topically to treat skin infections and orally for urinary tract infections. f 6 1 1 0 0 1 1 NA 5 2 InChI=1S/C8H10N2O3S/c1-6(11)10-14(12,13)8-4-2-7(9)3-5-8/h2-5H,9H2,1H3,(H,10,11) CC(=O)NS(=O)(=O)C1=CC=C(N)C=C1 11 110 SKIVFJLNDNKQPD-UHFFFAOYSA-N OFP 593 C7H10N4O2S 214.24 2505 -1.24 -2.42 57-67-0 122.06 0 sulfaguanidine sulfa- " -INDIGO-08151712092D 14 14 0 0 0 0 0 0 0 0999 V2000 0.3583 -1.5620 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 -0.8455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 -0.8455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M END " A sulfanilamide antimicrobial agent that is used to treat enteric infections. f 6 0 1 0 0 1 1 NA 6 4 InChI=1S/C7H10N4O2S/c8-5-1-3-6(4-2-5)14(12,13)11-7(9)10/h1-4H,8H2,(H4,9,10,11) NC(=N)NS(=O)(=O)C1=CC=C(N)C=C1 11 BRBKOPJOKNSWSG-UHFFFAOYSA-N 594 C13H14N2O 214.268 3848 1.64 -2.39 124027-47-0 59.14 0 velnacrine -crine " -INDIGO-08151712092D 16 18 0 0 0 0 0 0 0 0999 V2000 0.0020 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 6 3 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 10 15 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 16 2 0 0 0 0 M END " t 9 4 0 0 0 0 0 NA 3 2 InChI=1S/C13H14N2O/c14-13-8-4-1-2-5-9(8)15-10-6-3-7-11(16)12(10)13/h1-2,4-5,11,16H,3,6-7H2,(H2,14,15) NC1=C2C(O)CCCC2=NC2=CC=CC=C12 15 HLVVITIHAZBPKB-UHFFFAOYSA-N 595 C13H14N2O 214.268 2151 1.92 -2.36 553-69-5 45.15 0 fenyramidol -verine " -INDIGO-08151712092D 16 17 0 0 0 0 0 0 0 0999 V2000 -0.7144 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 M END " considered as a drug that possibly causes hepatotoxicity t 11 2 0 0 0 0 4 NA 3 2 InChI=1S/C13H14N2O/c16-12(11-6-2-1-3-7-11)10-15-13-8-4-5-9-14-13/h1-9,12,16H,10H2,(H,14,15) OC(CNC1=CC=CC=N1)C1=CC=CC=C1 12 ZEAJXCPGHPJVNP-UHFFFAOYSA-N 596 C24H28ClN5O3 469.97 901 523-87-5 dimenhydrinate 46 -fylline A drug combination that contains diphenhydramine and theophylline. It is used for treating VERTIGO, MOTION SICKNESS, and NAUSEA associated with PREGNANCY. f NA 46 597 C10H11ClO3 214.65 695 2.82 -2.95 882-09-7 46.53 0 clofibric acid " -INDIGO-08151712092D 14 14 0 0 0 0 0 0 0 0999 V2000 0.3337 -1.5865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0481 -2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3808 -2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8097 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0932 -1.5865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3808 -2.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5241 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8097 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8097 -2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0932 -3.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8097 -2.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5241 -3.2366 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6356 -2.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4606 -2.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 M END " An antilipemic agent that is the biologically active metabolite of CLOFIBRATE. f 6 3 1 0 1 1 3 NA 3 1 InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13) CC(C)(OC1=CC=C(Cl)C=C1)C(O)=O 7 TXCGAZHTZHNUAI-UHFFFAOYSA-N 598 C11H15ClO2 214.69 2116 2.02 -2.36 79-93-6 40.46 0 phenaglycodol " -INDIGO-08151712092D 14 14 0 0 0 0 0 0 0 0999 V2000 0.7145 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.2120 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M END " t 6 5 0 0 1 0 2 NA 2 2 InChI=1S/C11H15ClO2/c1-10(2,13)11(3,14)8-4-6-9(12)7-5-8/h4-7,13-14H,1-3H3 CC(C)(O)C(C)(O)C1=CC=C(Cl)C=C1 6 HTYIXCKSEQQCJO-UHFFFAOYSA-N 617 C15H23N 217.356 2283 4.29 -3.97 493-92-5 3.24 0 prolintane " -INDIGO-08151712092D 16 17 0 0 0 0 0 0 0 0999 V2000 -0.3585 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0714 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2950 -2.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0427 -2.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0714 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7883 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0287 -3.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8030 -3.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7883 -2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5012 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5012 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 12 13 1 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 M END " t 6 9 0 0 0 0 5 NA 1 0 InChI=1S/C15H23N/c1-2-8-15(16-11-6-7-12-16)13-14-9-4-3-5-10-14/h3-5,9-10,15H,2,6-8,11-13H2,1H3 CCCC(CC1=CC=CC=C1)N1CCCC1 10 OJCPSBCUMRIPFL-UHFFFAOYSA-N 599 C11H9N3O2 215.212 1871 2.24 -2.84 15687-37-3 84.55 0 naftazone " -INDIGO-08151712092D 16 17 0 0 0 0 0 0 0 0999 V2000 -0.7165 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -1.5640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -3.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -3.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8557 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -1.9775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8557 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1392 -1.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 -1.9775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1392 -0.7390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 9 2 0 0 0 0 10 13 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 M END " f 6 0 5 0 0 3 1 NA 5 2 InChI=1S/C11H9N3O2/c12-11(16)14-13-9-6-5-7-3-1-2-4-8(7)10(9)15/h1-6H,(H3,12,14,16)/b13-9+ NC(=O)N\N=C1/C=CC2=CC=CC=C2C1=O 15 TZGBBMBARSFJBG-UKTHLTGXSA-N 647 C12H19N3O 221.304 2272 -0.08 -2.99 671-16-9 53.16 0 procarbazine 1 " -INDIGO-08151712092D 16 16 0 0 0 0 0 0 0 0999 V2000 1.4289 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 M END " An antineoplastic agent used primarily in combination with mechlorethamine, vincristine, and prednisone (the MOPP protocol) in the treatment of Hodgkin's disease. f 6 5 1 0 0 1 5 NA 4 3 InChI=1S/C12H19N3O/c1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3/h4-7,9,13-14H,8H2,1-3H3,(H,15,16) CNNCC1=CC=C(C=C1)C(=O)NC(C)C 8 1 CPTBDICYNRMXFX-UHFFFAOYSA-N OFP 600 C10H9N5O 215.216 3976 1.22 -2.57 525-79-1 79.63 0 kinetin " -INDIGO-08151712092D 16 18 0 0 0 0 0 0 0 0999 V2000 -0.3889 -3.2509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1034 -2.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3889 -4.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1034 -2.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3235 -4.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1055 -4.4894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7564 -1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4197 -1.5087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3235 -5.3144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0399 -4.0759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1055 -5.3144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4903 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7544 -5.3144 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3889 -5.7258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7544 -4.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 15 2 0 0 0 0 12 13 2 0 0 0 0 14 16 1 0 0 0 0 M END " A furanyl adenine found in PLANTS and FUNGI. It has plant growth regulation effects. f 9 1 0 0 0 0 3 NA 6 2 InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15) C(NC1=C2N=CN=C2N=CN1)C1=CC=CO1 15 QANMHLXAZMSUEX-UHFFFAOYSA-N 601 C7H9N3O3S 215.23 2496 -0.72 -1.53 547-44-4 115.28 0 sulfacarbamide sulfa- " -INDIGO-08151712092D 14 14 0 0 0 0 0 0 0 0999 V2000 0.3583 -1.5620 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 -0.8455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 -0.8455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M END " antimicrobial agent; structure f 6 0 1 0 0 1 1 NA 6 3 InChI=1S/C7H9N3O3S/c8-5-1-3-6(4-2-5)14(12,13)10-7(9)11/h1-4H,8H2,(H3,9,10,11) NC(=O)NS(=O)(=O)C1=CC=C(N)C=C1 11 WVAKABMNNSMCDK-UHFFFAOYSA-N 602 C11H21NO3 215.293 167 1.98 -2.62 140898-97-1 69.39 0 5-aminolevulinic acid hexyl ester 1 " -INDIGO-08151712092D 15 14 0 0 0 0 0 0 0 0999 V2000 0.7149 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -0.7375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1448 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8597 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5746 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8597 -2.8003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1448 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2895 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8597 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5746 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2895 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 M END " f 0 9 2 0 0 2 10 NA 4 1 InChI=1S/C11H21NO3/c1-2-3-4-5-8-15-11(14)7-6-10(13)9-12/h2-9,12H2,1H3 CCCCCCOC(=O)CCC(=O)CN 3 1 RYQOILLJDKPETL-UHFFFAOYSA-N OFP 603 C13H17N3 215.3 3620 2.58 -2.72 1082-57-1 36.42 0 tramazoline -azoline " -INDIGO-08151712092D 16 18 0 0 0 0 0 0 0 0999 V2000 0.0429 -1.9184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0429 -2.7426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7567 -1.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6688 -3.1578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7547 -3.1578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4112 -2.0125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0247 -0.7363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6688 -3.9882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3805 -2.7426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7547 -3.9882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0922 -1.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8550 -0.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0429 -4.4054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3805 -4.4054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0922 -3.1578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0922 -3.9882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 14 16 1 0 0 0 0 15 16 1 0 0 0 0 M END " f 6 6 1 0 0 1 1 NA 3 2 InChI=1S/C13H17N3/c1-2-6-11-10(4-1)5-3-7-12(11)16-13-14-8-9-15-13/h3,5,7H,1-2,4,6,8-9H2,(H2,14,15,16) C1CN=C(NC2=C3CCCCC3=CC=C2)N1 16 QQJLHRRUATVHED-UHFFFAOYSA-N 604 C12H25NO2 215.337 451 2.48 -2.43 32838-26-9 49.33 0 butoctamide " -INDIGO-08151712092D 15 14 0 0 0 0 0 0 0 0999 V2000 0.3667 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3667 -2.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0816 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3482 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3544 -3.0481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7965 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0631 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0693 -2.6364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5114 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7903 -3.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0693 -1.8108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2284 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5053 -2.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2284 -3.0235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5053 -1.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 M END " stimulates serotonin release from rat peritoneal mast cells f 0 11 1 0 0 1 8 NA 3 2 InChI=1S/C12H25NO2/c1-4-6-7-11(5-2)9-13-12(15)8-10(3)14/h10-11,14H,4-9H2,1-3H3,(H,13,15) CCCCC(CC)CNC(=O)CC(C)O 2 WTBQLHRVRKXSPX-UHFFFAOYSA-N 6159 C8H12NO5PS2 297.28 5668 1.34 -2.78 115-93-5 87.85 0 cythioate " -INDIGO-07272214432D 17 17 0 0 0 0 0 0 0 0999 V2000 -0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 1.7605 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 3.1895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 3.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 2 0 0 0 0 M END " f 6 2 0 0 0 0 5 NA 6 1 InChI=1S/C8H12NO5PS2/c1-12-15(16,13-2)14-7-3-5-8(6-4-7)17(9,10)11/h3-6H,1-2H3,(H2,9,10,11) COP(=S)(OC)OC1=CC=C(C=C1)S(N)(=O)=O 9 BSBSDQUZDZXGFN-UHFFFAOYSA-N 6160 C19H20FN3O3 357.385 5669 -0.14 -2.69 112398-08-0 64.09 0 danofloxacin -oxacin " -INDIGO-07272214432D 26 30 0 0 1 0 0 0 0 0999 V2000 -3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2465 -2.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8414 -3.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0164 -3.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 1 0 0 0 6 5 1 1 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 9 14 4 0 0 0 0 14 15 1 0 0 0 0 12 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 11 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 21 23 1 0 0 0 0 18 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 M END " f 6 9 4 0 1 2 3 NA 6 1 InChI=1S/C19H20FN3O3/c1-21-7-12-4-11(21)8-22(12)17-6-16-13(5-15(17)20)18(24)14(19(25)26)9-23(16)10-2-3-10/h5-6,9-12H,2-4,7-8H2,1H3,(H,25,26)/t11-,12-/m0/s1 CN1C[C@@H]2C[C@H]1CN2C3=CC4=C(C=C3F)C(=O)C(=CN4C5CC5)C(O)=O 25 QMLVECGLEOSESV-RYUDHWBXSA-N 605 C15H21N 215.34 1146 3.88 -4.86 1209-98-9 12.03 0 fencamfamin " -INDIGO-08151712092D 16 18 0 0 0 0 0 0 0 0999 V2000 0.3562 -3.6235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7820 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 10 11 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 M END " f 6 9 0 0 0 0 3 NA 1 1 InChI=1S/C15H21N/c1-2-16-15-13-9-8-12(10-13)14(15)11-6-4-3-5-7-11/h3-7,12-16H,2,8-10H2,1H3 CCNC1C2CCC(C2)C1C1=CC=CC=C1 14 IKFBPFGUINLYQI-UHFFFAOYSA-N 622 C9H18N2O4 218.253 1704 0.92 -1.95 57-53-4 104.64 0 meprobamate 10 -bamate " -INDIGO-08151712092D 15 14 0 0 0 0 0 0 0 0999 V2000 0.7124 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7185 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4330 -3.6112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4330 -4.4362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1475 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1475 -4.8477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7185 -4.8477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 M END " A carbamate with hypnotic, sedative, and some muscle relaxant properties, although in therapeutic doses reduction of anxiety rather than a direct effect may be responsible for muscle relaxation. Meprobamate has been reported to have anticonvulsant actions against petit mal seizures, but not against grand mal seizures (which may be exacerbated). It is used in the treatment of ANXIETY DISORDERS, and also for the short-term management of INSOMNIA but has largely been superseded by the BENZODIAZEPINES. (From Martindale, The Extra Pharmacopoeia, 30th ed, p603) f 0 7 2 0 0 2 8 NA 6 2 InChI=1S/C9H18N2O4/c1-3-4-9(2,5-14-7(10)12)6-15-8(11)13/h3-6H2,1-2H3,(H2,10,12)(H2,11,13) CCCC(C)(COC(N)=O)COC(N)=O 4 5 NPPQSCRMBWNHMW-UHFFFAOYSA-N OFP 606 C8H10ClN3S 215.7 2649 1.01 -3.17 31428-61-2 36.42 0 tiamenidine -nidine " -INDIGO-08151712092D 13 14 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.1786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4682 -1.1016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0202 -0.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6077 0.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8007 0.0544 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8007 0.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6077 0.2259 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0202 -0.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4682 -1.1016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1876 0.6064 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6397 -1.9086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 3 8 2 0 0 0 0 3 11 1 0 0 0 0 8 12 1 0 0 0 0 11 13 1 0 0 0 0 M END " f 4 3 1 0 1 1 1 NA 3 2 InChI=1S/C8H10ClN3S/c1-5-4-13-7(9)6(5)12-8-10-2-3-11-8/h4H,2-3H2,1H3,(H2,10,11,12) CC1=CSC(Cl)=C1N=C1NCCN1 11 CVWILQHZFWRYPB-UHFFFAOYSA-N 607 C12H8O4 216.192 3021 2.31 -3.16 484-20-8 48.67 0 bergapten " -INDIGO-08151712092D 16 18 0 0 0 0 0 0 0 0999 V2000 -0.3562 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0747 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0747 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 11 15 1 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 15 16 2 0 0 0 0 M END " A linear furanocoumarin that has phototoxic and anti-inflammatory properties, with effects similar to METHOXSALEN. It is used in PUVA THERAPY for the treatment of PSORIASIS. f 8 1 3 0 0 1 1 NA 4 0 InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3 COC1=C2C=COC2=CC2=C1C=CC(=O)O2 16 BGEBZHIAGXMEMV-UHFFFAOYSA-N 608 C12H8O4 216.192 30 2.31 -3.12 298-81-7 48.67 0 methoxsalen 5 " -INDIGO-08151712092D 16 18 0 0 0 0 0 0 0 0999 V2000 -0.3562 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0747 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0747 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 13 14 2 0 0 0 0 M END " A naturally occurring furocoumarin compound found in several species of plants, including Psoralea corylifolia. It is a photoactive substance that forms DNA ADDUCTS in the presence of ultraviolet A irradiation. f 8 1 3 0 0 1 1 NA 4 0 InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3 COC1=C2OC=CC2=CC2=C1OC(=O)C=C2 16 5 QXKHYNVANLEOEG-UHFFFAOYSA-N OFP 611 C9H16N2O4 216.237 381 -1.84 -1.84 39825-23-5 95.5 0 bisorcic " -INDIGO-08151712092D 15 14 0 0 0 0 0 0 0 0999 V2000 1.4298 -1.9747 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7149 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -2.8002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -4.0395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 1 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M END " f 0 6 3 0 0 3 6 NA 6 3 InChI=1S/C9H16N2O4/c1-6(12)10-5-3-4-8(9(14)15)11-7(2)13/h8H,3-5H2,1-2H3,(H,10,12)(H,11,13)(H,14,15)/t8-/m0/s1 CC(=O)NCCC[C@H](NC(C)=O)C(O)=O 5 XUYANFPPYJSBPU-QMMMGPOBSA-N 613 C6H8AsNO3 217.056 3549 -1.17 -1.29 98-50-0 83.55 0 arsanilic acid " -INDIGO-08151712092D 11 11 0 0 0 0 0 0 0 0999 V2000 1.0707 -1.4514 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 0.6592 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.8629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.1014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 M END " An arsenical which has been used as a feed additive for enteric conditions in pigs and poultry. It causes blindness and is ototoxic and nephrotoxic in animals. f 6 0 0 0 0 0 1 NA 4 3 InChI=1S/C6H8AsNO3/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H,8H2,(H2,9,10,11) NC1=CC=C(C=C1)[As](O)(O)=O 7 XKNKHVGWJDPIRJ-UHFFFAOYSA-N 623 C12H14N2O2 218.256 2267 0.88 -2.32 125-33-7 58.2 0 primidone 35 " -INDIGO-08151712092D 16 17 0 0 0 0 0 0 0 0999 V2000 -0.3583 -3.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0789 -3.8712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 8 13 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 M END " A barbiturate derivative that acts as a GABA modulator and anti-epileptic agent. It is partly metabolized to PHENOBARBITAL in the body and owes some of its actions to this metabolite. f 6 4 2 0 0 2 2 NA 4 2 InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16) CCC1(C(=O)NCNC1=O)C1=CC=CC=C1 14 23 DQMZLTXERSFNPB-UHFFFAOYSA-N OFP 614 C13H15NO2 217.268 1313 1.99 -2.82 77-21-4 46.17 0 glutethimide " -INDIGO-08151712092D 16 17 0 0 0 0 0 0 0 0999 V2000 0.0000 -3.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7206 -3.8712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 12 15 2 0 0 0 0 13 16 2 0 0 0 0 14 16 1 0 0 0 0 M END " A hypnotic and sedative. Its use has been largely superseded by other drugs. t 6 5 2 0 0 2 2 NA 3 1 InChI=1S/C13H15NO2/c1-2-13(10-6-4-3-5-7-10)9-8-11(15)14-12(13)16/h3-7H,2,8-9H2,1H3,(H,14,15,16) CCC1(CCC(=O)NC1=O)C1=CC=CC=C1 14 JMBQKKAJIKAWKF-UHFFFAOYSA-N OFM 615 C9H15NO3S 217.28 484 0.89 -1.68 62571-86-2 57.61 0 captopril 76 -pril " -INDIGO-08151712092D 14 14 0 0 0 0 0 0 0 0999 V2000 0.0328 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6821 -1.5630 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7477 -1.5630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0328 -2.8002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4032 -1.9624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6821 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6883 -3.3062 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6494 -3.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1181 -1.5506 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4032 -2.8924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4199 -4.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4117 -4.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1181 -3.3062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4032 -2.0669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 1 0 0 0 7 4 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 6 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 11 12 1 0 0 0 0 M END " A potent and specific inhibitor of PEPTIDYL-DIPEPTIDASE A. It blocks the conversion of ANGIOTENSIN I to ANGIOTENSIN II, a vasoconstrictor and important regulator of arterial blood pressure. Captopril acts to suppress the RENIN-ANGIOTENSIN SYSTEM and inhibits pressure responses to exogenous angiotensin. f 0 7 2 0 0 2 3 NA 4 1 InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1 C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O 7 32 FAKRSMQSSFJEIM-RQJHMYQMSA-N OFP 616 C11H11N3S 217.29 4062 0.94 -2.64 62882-99-9 40.18 0 tinazoline -azoline " -INDIGO-08151712092D 15 17 0 0 0 0 0 0 0 0999 V2000 0.7615 -2.3870 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0471 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4760 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3839 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0471 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1290 -2.4791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7421 -1.2017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3839 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0963 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8128 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5732 -1.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0963 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8128 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8128 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 11 12 1 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 M END " f 8 2 1 0 0 1 2 NA 3 2 InChI=1S/C11H11N3S/c1-2-4-9-8(3-1)10(7-14-9)15-11-12-5-6-13-11/h1-4,7,14H,5-6H2,(H,12,13) C1CN=C(N1)SC1=CNC2=C1C=CC=C2 15 JENBDJGHNIOHAJ-UHFFFAOYSA-N 618 C7H7O6P 218.101 1244 -0.45 -1.67 6064-83-1 104.06 0 fosfosal fos- " -INDIGO-08151712092D 14 14 0 0 0 0 0 0 0 0999 V2000 1.0707 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.1014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.8629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.8629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -4.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.4514 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.8629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 M END " reagent for testing the activity of certain enzymes f 6 0 1 0 0 1 3 NA 6 3 InChI=1S/C7H7O6P/c8-7(9)5-3-1-2-4-6(5)13-14(10,11)12/h1-4H,(H,8,9)(H2,10,11,12) OC(=O)C1=C(OP(O)(O)=O)C=CC=C1 9 FFKUDWZICMJVPA-UHFFFAOYSA-N 619 C7H6O6S 218.18 3541 -0.12 -1.84 89-45-2 100.9 0 salicylsulfuric acid sal- " -INDIGO-08151712092D 14 14 0 0 0 0 0 0 0 0999 V2000 1.0707 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.1014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.8629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.8629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -4.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.4514 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.8629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 M END " f 6 0 1 0 0 1 3 NA 6 2 InChI=1S/C7H6O6S/c8-7(9)5-3-1-2-4-6(5)13-14(10,11)12/h1-4H,(H,8,9)(H,10,11,12) OC(=O)C1=C(OS(O)(=O)=O)C=CC=C1 10 MOODSJOROWROTO-UHFFFAOYSA-N 620 C9H14O6 218.205 3624 0.45 -1.29 102-76-1 78.9 0 triacetin " -INDIGO-08151712092D 15 14 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -4.0395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 M END " A triglyceride that is used as an antifungal agent. f 0 6 3 0 0 3 8 NA 6 0 InChI=1S/C9H14O6/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h9H,4-5H2,1-3H3 CC(=O)OCC(COC(C)=O)OC(C)=O 6 URAYPUMNDPQOKB-UHFFFAOYSA-N 621 C11H10N2O3 218.212 3815 0.84 -2.58 76-94-8 75.27 0 heptobarbital -barb- " -INDIGO-08151712092D 16 17 0 0 0 0 0 0 0 0999 V2000 0.0000 -3.6952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 7 12 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 12 15 2 0 0 0 0 13 16 2 0 0 0 0 14 16 1 0 0 0 0 M END " f 6 2 3 0 0 3 1 NA 5 2 InChI=1S/C11H10N2O3/c1-11(7-5-3-2-4-6-7)8(14)12-10(16)13-9(11)15/h2-6H,1H3,(H2,12,13,14,15,16) CC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1 15 LSAOZCAKUIANSQ-UHFFFAOYSA-N 631 C9H17NO5 219.237 2055 -1.49 -0.56 79-83-4 106.86 0 calcium pantothenate 41 " -INDIGO-08151712092D 15 14 0 0 0 0 0 0 0 0999 V2000 1.4278 -1.9747 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1427 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7108 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4278 -2.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8637 -1.9624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1427 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8576 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7108 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8637 -2.7879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7190 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4339 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1488 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8637 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1488 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 2 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M END " A butyryl-beta-alanine that can also be viewed as pantoic acid complexed with BETA ALANINE. It is incorporated into COENZYME A and protects cells against peroxidative damage by increasing the level of GLUTATHIONE. f 0 7 2 0 0 2 6 NA 6 4 InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O 3 41 GHOKWGTUZJEAQD-ZETCQYMHSA-N OFM 624 C12H14N2O2 218.256 1695 2 -2.35 50-12-4 49.41 0 mephenytoin -toin " -INDIGO-08151712092D 16 17 0 0 0 0 0 0 0 0999 V2000 0.1154 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8278 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1154 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3815 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7685 -1.8813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5990 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0914 -3.8343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2127 -3.1587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4501 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5990 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3155 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6979 -3.8261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2362 -2.1311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3155 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0300 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0300 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 M END " An anticonvulsant effective in tonic-clonic epilepsy (EPILEPSY, TONIC-CLONIC). It may cause blood dyscrasias. t 6 4 2 0 0 2 2 NA 4 1 InChI=1S/C12H14N2O2/c1-3-12(9-7-5-4-6-8-9)10(15)14(2)11(16)13-12/h4-8H,3H2,1-2H3,(H,13,16) CCC1(NC(=O)N(C)C1=O)C1=CC=CC=C1 13 GMHKMTDVRCWUDX-UHFFFAOYSA-N OFM 625 C10H20NO4 218.272 4040 -3.39 -2.99 20064-19-1 63.6 0 levocarnitine propionate " -INDIGO-08151712092D 15 14 0 0 0 0 0 0 0 0999 V2000 2.9684 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2539 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1105 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3184 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2539 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 6 11 1 6 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 M CHG 1 12 1 M END " f 0 8 2 0 0 2 7 NA 5 1 InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3/p+1/t8-/m1/s1 CCC(=O)O[C@H](CC(O)=O)C[N+](C)(C)C 3 UFAHZIUFPNSHSL-MRVPVSSYSA-O OFP 643 C12H15NO3 221.256 1722 2.15 -2.24 1665-48-1 47.56 0 metaxalone 79 " -INDIGO-08151712092D 16 17 0 0 0 0 0 0 0 0999 V2000 -1.8857 0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6002 -0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6002 -1.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8857 -1.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1712 -1.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1712 -0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4568 -1.5321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8857 0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3147 -1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2577 -1.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9722 -1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0584 -2.3526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8654 -2.5241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2779 -1.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7258 -1.1966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0983 -1.7234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 5 7 1 0 0 0 0 1 8 1 0 0 0 0 3 9 1 0 0 0 0 7 10 1 0 0 0 0 11 10 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 14 16 2 0 0 0 0 M END " muscle spasm relaxant; structure t 6 5 1 0 0 1 3 NA 4 1 InChI=1S/C12H15NO3/c1-8-3-9(2)5-10(4-8)15-7-11-6-13-12(14)16-11/h3-5,11H,6-7H2,1-2H3,(H,13,14) CC1=CC(OCC2CNC(=O)O2)=CC(C)=C1 12 79 IMWZZHHPURKASS-UHFFFAOYSA-N OFP 626 C10H20NO4 218.272 81 -3.27 -3.61 55077-25-3 52.6 0 aclatonium " -INDIGO-08151712092D 15 14 0 0 0 0 0 0 0 0999 V2000 1.4298 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -2.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -4.0396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -1.5630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 M CHG 1 12 1 M END " t 0 8 2 0 0 2 7 NA 5 0 InChI=1S/C10H20NO4/c1-8(15-9(2)12)10(13)14-7-6-11(3,4)5/h8H,6-7H2,1-5H3/q+1 CC(OC(C)=O)C(=O)OCC[N+](C)(C)C 4 SRZGFCNCQUMTCP-UHFFFAOYSA-N 627 C11H10N2OS 218.27 339 1.48 -3.64 6336-50-1 41.13 0 benzylthiouracil -thiouracil " -INDIGO-08151712092D 15 16 0 0 0 0 0 0 0 0999 V2000 0.3582 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -0.7370 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 2 0 0 0 0 11 15 1 0 0 0 0 M END " f 6 1 4 0 0 2 2 NA 3 2 InChI=1S/C11H10N2OS/c14-10-7-9(12-11(15)13-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,12,13,14,15) O=C1NC(=S)NC(CC2=CC=CC=C2)=C1 14 PNXBXCRWXNESOV-UHFFFAOYSA-N 628 C13H18N2O 218.3 3225 3.03 -2.84 4846-91-7 33.62 0 fenoxazoline -azoline " -INDIGO-08151712092D 16 17 0 0 0 0 0 0 0 0999 V2000 0.3112 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4033 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1177 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7708 -1.8813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3859 -3.1587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4545 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4545 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2170 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4545 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0236 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4545 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 M END " f 6 6 1 0 0 1 4 NA 3 1 InChI=1S/C13H18N2O/c1-10(2)11-5-3-4-6-12(11)16-9-13-14-7-8-15-13/h3-6,10H,7-9H2,1-2H3,(H,14,15) CC(C)C1=C(OCC2=NCCN2)C=CC=C1 11 GFYSWQDCHLWRMQ-UHFFFAOYSA-N 630 C7H14N3O3P 219.181 3638 0.14 -0.72 302-49-8 61.42 0 uredepa -tepa " -INDIGO-08151712092D 14 15 0 0 0 0 0 0 0 0999 V2000 0.6553 -2.3877 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.0573 -1.9741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6553 -1.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3700 -2.7993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0594 -2.7993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0573 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2013 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7857 -3.5119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8908 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4751 -3.5119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7720 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6553 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4867 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2013 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 M END " f 0 6 1 0 0 1 5 NA 6 1 InChI=1S/C7H14N3O3P/c1-2-13-7(11)8-14(12,9-3-4-9)10-5-6-10/h2-6H2,1H3,(H,8,11,12) CCOC(=O)NP(=O)(N1CC1)N1CC1 13 SPDZFJLQFWSJGA-UHFFFAOYSA-N 632 C12H13NO3 219.24 221 0.72 -1.95 72432-10-1 46.61 0 aniracetam -racetam " -INDIGO-08151712092D 16 17 0 0 0 0 0 0 0 0999 V2000 -1.4289 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7759 -3.7155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1126 -3.7155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0164 -3.4883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0440 -4.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8752 -4.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 10 11 1 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 M END " mental performance enhancer; RN given refers to cpd with locant for methoxy group in position 4 & from USAN 1983 f 6 4 2 0 0 2 2 NA 4 0 InChI=1S/C12H13NO3/c1-16-10-6-4-9(5-7-10)12(15)13-8-2-3-11(13)14/h4-7H,2-3,8H2,1H3 COC1=CC=C(C=C1)C(=O)N1CCCC1=O 14 ZXNRTKGTQJPIJK-UHFFFAOYSA-N 633 C7H11NO4S 205.23 1760 -0.29 -1.38 18725-37-6 83.47 0 dacisteine -steine " -INDIGO-08151712092D 13 12 0 0 0 0 0 0 0 0999 V2000 0.3585 -1.9747 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0734 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -2.8002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7883 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -1.9747 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7883 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -4.0395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 M END " f 0 4 3 0 0 3 5 NA 5 2 InChI=1S/C7H11NO4S/c1-4(9)8-6(7(11)12)3-13-5(2)10/h6H,3H2,1-2H3,(H,8,9)(H,11,12)/t6-/m0/s1 CC(=O)N[C@@H](CSC(C)=O)C(O)=O 4 HSPYGHDTVQJUDE-LURJTMIESA-N 634 C10H21NO4 219.281 1807 0.91 0.18 72599-27-0 84.16 0 miglustat 3 -stat " -INDIGO-08151712092D 15 15 0 0 0 0 0 0 0 0999 V2000 0.3562 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -2.3869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3582 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4995 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -2.3869 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0727 -3.6234 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7871 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -3.2119 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0727 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 1 0 0 0 9 5 1 0 0 0 0 10 6 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 6 0 0 0 13 9 1 0 0 0 0 13 10 1 0 0 0 0 10 14 1 6 0 0 0 13 15 1 1 0 0 0 M END " Miglustat functions as a competitive and reversible inhibitor of the enzyme glucosylceramide synthase, the initial enzyme in a series of reactions which results in the synthesis of most glycosphingolipids. Miglustat helps reduce the rate of glycosphingolipid biosynthesis so that the amount of glycosphingolipid substrate is reduced to a level which allows the residual activity of the deficient glucocerebrosidase enzyme to be more effective (substrate reduction therapy). In vitro and in vivo studies have shown that miglustat can reduce the synthesis of glucosylceramide-based glycosphingolipids. f 0 10 0 0 0 0 4 NA 5 4 InChI=1S/C10H21NO4/c1-2-3-4-11-5-8(13)10(15)9(14)7(11)6-12/h7-10,12-15H,2-6H2,1H3/t7-,8+,9-,10-/m1/s1 CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO 4 3 UQRORFVVSGFNRO-UTINFBMNSA-N OFP 635 C13H17NO2 219.284 126 2.4 -2.51 39718-89-3 49.33 0 alminoprofen -profen " -INDIGO-08151712092D 16 16 0 0 0 0 0 0 0 0999 V2000 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 9 15 1 0 0 0 0 15 16 2 0 0 0 0 6 16 1 0 0 0 0 M END " t 6 4 3 0 0 1 5 NA 3 2 InChI=1S/C13H17NO2/c1-9(2)8-14-12-6-4-11(5-7-12)10(3)13(15)16/h4-7,10,14H,1,8H2,2-3H3,(H,15,16) CC(C(O)=O)C1=CC=C(NCC(C)=C)C=C1 8 FPHLBGOJWPEVME-UHFFFAOYSA-N 636 C7H10ClN3O3 219.63 1997 0.06 -1.82 16773-42-5 81.19 0 ornidazole -nidazole " -INDIGO-01021810582D 14 14 0 0 0 0 0 0 0 0999 V2000 -1.3964 -2.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9156 -3.0377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4663 -3.7296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6694 -3.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6262 -2.6922 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0657 -2.2429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8008 -2.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4927 -2.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8440 -3.4413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2278 -2.5427 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0860 -4.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6099 -1.5997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0266 -1.0163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4068 -1.3861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 7 6 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 4 11 1 0 0 0 0 1 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 M CHG 2 12 1 13 -1 M END " A nitroimidazole antiprotozoal agent used in ameba and trichomonas infections. It is partially plasma-bound and also has radiation-sensitizing action. t 3 4 0 0 1 0 4 NA 6 1 InChI=1S/C7H10ClN3O3/c1-5-9-3-7(11(13)14)10(5)4-6(12)2-8/h3,6,12H,2,4H2,1H3 CC1=NC=C(N1CC(O)CCl)[N+]([O-])=O 6 IPWKIXLWTCNBKN-UHFFFAOYSA-N 637 C11H12N2O3 220.228 4006 -2.23 -1.78 4350-09-8 99.34 0 oxitriptan 1 " -INDIGO-08151712092D 16 17 0 0 0 0 0 0 0 0999 V2000 1.0721 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -1.9723 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3580 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -1.1478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0721 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2141 -1.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -3.2101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0721 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7841 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.7365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7841 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2141 -2.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 6 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 11 14 1 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 M END " 5-HTP (5-Hydroxytryptophan) is a chemical by-product of the protein building block L-tryptophan. It is also produced commercially from the seeds of an African plant known as Griffonia simplicifolia 5-HTP is used for sleep disorders such as insomnia, depression, anxiety, migraine and tension-type headaches, fibromyalgia, obesity, premenstrual syndrome (PMS), premenstrual dysphoric disorder (PMDD), attention deficit-hyperactivity disorder (ADHD), seizure disorder, and Parkinson's disease. f 8 2 1 0 0 1 3 NA 5 4 InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1 N[C@@H](CC1=CNC2=CC=C(O)C=C12)C(O)=O 11 1 LDCYZAJDBXYCGN-VIFPVBQESA-N 639 C13H16O3 220.268 638 2.23 -1.92 57808-63-6 57.53 0 cycloxilic acid " -INDIGO-08151712092D 16 17 0 0 0 0 0 0 0 0999 V2000 -1.0018 -3.1159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8268 -3.1159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2393 -3.8304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8268 -4.5448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0018 -4.5448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5893 -3.8303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5893 -2.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5893 -0.7514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3037 -1.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3037 -1.9889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1252 -1.9889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1252 -1.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1252 -2.8139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8397 -2.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8397 -3.2264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5541 -1.9889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 7 1 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 7 10 1 0 0 0 0 11 7 1 0 0 0 0 7 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 M END " t 6 6 1 0 0 1 2 NA 3 2 InChI=1S/C13H16O3/c14-12(15)11-8-4-5-9-13(11,16)10-6-2-1-3-7-10/h1-3,6-7,11,16H,4-5,8-9H2,(H,14,15) OC(=O)C1CCCCC1(O)C1=CC=CC=C1 11 VCZPUGSOJXZKIP-UHFFFAOYSA-N 640 C11H16N4O 220.276 1578 2.14 -2.7 66871-56-5 77.01 0 lidamidine " -INDIGO-08151712092D 16 16 0 0 0 0 0 0 0 0999 V2000 1.0707 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5017 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 10 15 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 M END " f 6 3 2 0 0 2 1 NA 5 4 InChI=1S/C11H16N4O/c1-7-5-4-6-8(2)9(7)14-11(16)15-10(12)13-3/h4-6H,1-3H3,(H4,12,13,14,15,16) CNC(=N)NC(=O)NC1=C(C)C=CC=C1C 12 RRHJHSBDJDZUGL-UHFFFAOYSA-N 641 C14H20O2 220.312 447 4.21 -3.97 55837-18-8 37.3 0 butibufen -bufen " -INDIGO-08151712092D 16 16 0 0 0 0 0 0 0 0999 V2000 1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 M END " t 6 7 1 0 0 1 5 NA 2 1 InChI=1S/C14H20O2/c1-4-13(14(15)16)12-7-5-11(6-8-12)9-10(2)3/h5-8,10,13H,4,9H2,1-3H3,(H,15,16) CCC(C(O)=O)C1=CC=C(CC(C)C)C=C1 7 UULSXYSSHHRCQK-UHFFFAOYSA-N 642 C13H20N2O 220.316 2265 1.81 -2.83 721-50-6 41.13 0 prilocaine 54 -caine " -INDIGO-08151712092D 16 16 0 0 0 0 0 0 0 0999 V2000 1.0707 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3541 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -2.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3541 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 2 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 11 14 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 M END " A local anesthetic that is similar pharmacologically to LIDOCAINE. Currently, it is used most often for infiltration anesthesia in dentistry. t 6 6 1 0 0 1 5 NA 3 2 InChI=1S/C13H20N2O/c1-4-9-14-11(3)13(16)15-12-8-6-5-7-10(12)2/h5-8,11,14H,4,9H2,1-3H3,(H,15,16) CCCNC(C)C(=O)NC1=C(C)C=CC=C1 8 54 MVFGUOIZUNYYSO-UHFFFAOYSA-N OFP 6165 C64H83N17O12 1282.475 5673 -3.23 -4.62 57773-65-6 444.83 3 deslorelin -relin " Mrv2114 08122209100D 0 0 0 0 0 999 V3000 M V30 BEGIN CTAB M V30 COUNTS 94 101 0 0 1 M V30 BEGIN ATOM M V30 1 H -7.222 -16.5131 0 0 M V30 2 C -8.5134 -15.6743 0 0 CFG=2 M V30 3 C -9.9203 -15.0479 0 0 M V30 4 C -10.9509 -16.1922 0 0 M V30 5 C -10.1809 -17.5259 0 0 M V30 6 O -10.8074 -18.9327 0 0 M V30 7 N -8.6746 -17.2059 0 0 M V30 8 C -7.1798 -14.9044 0 0 M V30 9 O -7.1796 -13.3644 0 0 M V30 10 N -5.8461 -15.6745 0 0 M V30 11 C -4.5124 -14.9046 0 0 CFG=1 M V30 12 C -4.5123 -13.3646 0 0 M V30 13 C -3.1785 -12.5947 0 0 M V30 14 C -3.0175 -11.0632 0 0 M V30 15 N -1.511 -10.7431 0 0 M V30 16 C -0.7412 -12.0768 0 0 M V30 17 N -1.7717 -13.2212 0 0 M V30 18 C -3.1787 -15.6747 0 0 M V30 19 O -3.1789 -17.2147 0 0 M V30 20 N -1.845 -14.9048 0 0 M V30 21 C -0.5114 -15.6749 0 0 CFG=1 M V30 22 C -0.5115 -17.2149 0 0 M V30 23 C 0.8222 -17.985 0 0 M V30 24 C 2.229 -17.3588 0 0 M V30 25 N 3.2594 -18.5032 0 0 M V30 26 C 2.4893 -19.8369 0 0 M V30 27 C 0.983 -19.5166 0 0 M V30 28 C -0.0475 -20.6609 0 0 M V30 29 C 0.4282 -22.1256 0 0 M V30 30 C 1.9346 -22.4459 0 0 M V30 31 C 2.9651 -21.3016 0 0 M V30 32 C 0.8224 -14.905 0 0 M V30 33 O 0.8224 -13.365 0 0 M V30 34 N 2.1559 -15.6751 0 0 M V30 35 C 3.4897 -14.9052 0 0 CFG=1 M V30 36 C 3.4898 -13.3652 0 0 M V30 37 O 4.8235 -12.5953 0 0 M V30 38 C 4.8233 -15.6753 0 0 M V30 39 O 4.8232 -17.2152 0 0 M V30 40 N 6.1571 -14.9054 0 0 M V30 41 C 7.4907 -15.6755 0 0 CFG=1 M V30 42 C 7.4906 -17.2155 0 0 M V30 43 C 8.8242 -17.9856 0 0 M V30 44 C 10.158 -17.2157 0 0 M V30 45 C 11.4915 -17.9858 0 0 M V30 46 C 11.4915 -19.5257 0 0 M V30 47 O 12.825 -20.2959 0 0 M V30 48 C 10.1577 -20.2956 0 0 M V30 49 C 8.8241 -19.5255 0 0 M V30 50 C 8.8244 -14.9056 0 0 M V30 51 O 7.9193 -13.6597 0 0 M V30 52 N 10.1581 -15.6757 0 0 M V30 53 C 11.4917 -14.9058 0 0 CFG=2 M V30 54 C 11.4918 -13.3657 0 0 M V30 55 C 10.1582 -12.5957 0 0 M V30 56 C 8.7513 -13.222 0 0 M V30 57 N 7.721 -12.0774 0 0 M V30 58 C 8.4911 -10.7438 0 0 M V30 59 C 8.0154 -9.2792 0 0 M V30 60 C 9.0458 -8.1347 0 0 M V30 61 C 10.5522 -8.4551 0 0 M V30 62 C 11.0279 -9.9197 0 0 M V30 63 C 9.9975 -11.0641 0 0 M V30 64 C 12.8254 -15.6759 0 0 M V30 65 O 12.8253 -17.2159 0 0 M V30 66 N 14.1591 -14.9059 0 0 M V30 67 C 15.4927 -15.676 0 0 CFG=1 M V30 68 C 15.4926 -17.2161 0 0 M V30 69 C 16.8263 -17.9862 0 0 M V30 70 C 18.16 -17.2162 0 0 M V30 71 C 16.8262 -19.5262 0 0 M V30 72 C 16.8265 -14.9061 0 0 M V30 73 O 16.8266 -13.3662 0 0 M V30 74 N 18.1601 -15.6762 0 0 M V30 75 C 19.4939 -14.9064 0 0 CFG=1 M V30 76 C 19.494 -13.3664 0 0 M V30 77 C 20.8277 -12.5965 0 0 M V30 78 C 20.8278 -11.0564 0 0 M V30 79 N 22.1615 -10.2865 0 0 M V30 80 C 22.1616 -8.7466 0 0 M V30 81 N 20.828 -7.9765 0 0 M V30 82 N 23.4954 -7.9767 0 0 M V30 83 C 20.8274 -15.6765 0 0 M V30 84 O 22.1612 -14.9066 0 0 M V30 85 N 20.8273 -17.2165 0 0 M V30 86 C 19.5814 -18.1216 0 0 M V30 87 C 20.0572 -19.5862 0 0 M V30 88 C 21.5972 -19.5863 0 0 M V30 89 C 22.0731 -18.1218 0 0 CFG=1 M V30 90 C 23.5378 -17.646 0 0 M V30 91 O 24.6822 -18.6765 0 0 M V30 92 N 23.8581 -16.1397 0 0 M V30 93 C 25.3228 -15.6639 0 0 M V30 94 C 25.6431 -14.1575 0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 2 1 CFG=3 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 4 5 M V30 5 2 5 6 M V30 6 1 5 7 M V30 7 1 2 7 M V30 8 1 2 8 CFG=1 M V30 9 2 8 9 M V30 10 1 8 10 M V30 11 1 11 10 CFG=1 M V30 12 1 11 12 M V30 13 1 12 13 M V30 14 2 13 14 M V30 15 1 14 15 M V30 16 1 15 16 M V30 17 2 16 17 M V30 18 1 13 17 M V30 19 1 11 18 M V30 20 2 18 19 M V30 21 1 18 20 M V30 22 1 21 20 CFG=3 M V30 23 1 21 22 M V30 24 1 22 23 M V30 25 2 23 24 M V30 26 1 24 25 M V30 27 1 25 26 M V30 28 1 26 27 M V30 29 1 23 27 M V30 30 2 27 28 M V30 31 1 28 29 M V30 32 2 29 30 M V30 33 1 30 31 M V30 34 2 26 31 M V30 35 1 21 32 M V30 36 2 32 33 M V30 37 1 32 34 M V30 38 1 35 34 CFG=1 M V30 39 1 35 36 M V30 40 1 36 37 M V30 41 1 35 38 M V30 42 2 38 39 M V30 43 1 38 40 M V30 44 1 41 40 CFG=3 M V30 45 1 41 42 M V30 46 1 42 43 M V30 47 2 43 44 M V30 48 1 44 45 M V30 49 2 45 46 M V30 50 1 46 47 M V30 51 1 46 48 M V30 52 2 48 49 M V30 53 1 43 49 M V30 54 1 41 50 M V30 55 2 50 51 M V30 56 1 50 52 M V30 57 1 53 52 CFG=3 M V30 58 1 53 54 M V30 59 1 54 55 M V30 60 2 55 56 M V30 61 1 56 57 M V30 62 1 57 58 M V30 63 2 58 59 M V30 64 1 59 60 M V30 65 2 60 61 M V30 66 1 61 62 M V30 67 2 62 63 M V30 68 1 55 63 M V30 69 1 58 63 M V30 70 1 53 64 M V30 71 2 64 65 M V30 72 1 64 66 M V30 73 1 67 66 CFG=3 M V30 74 1 67 68 M V30 75 1 68 69 M V30 76 1 69 70 M V30 77 1 69 71 M V30 78 1 67 72 M V30 79 2 72 73 M V30 80 1 72 74 M V30 81 1 75 74 CFG=1 M V30 82 1 75 76 M V30 83 1 76 77 M V30 84 1 77 78 M V30 85 1 78 79 M V30 86 1 79 80 M V30 87 1 80 81 M V30 88 2 80 82 M V30 89 1 75 83 M V30 90 2 83 84 M V30 91 1 83 85 M V30 92 1 85 86 M V30 93 1 86 87 M V30 94 1 87 88 M V30 95 1 89 88 M V30 96 1 89 85 M V30 97 1 89 90 CFG=3 M V30 98 2 90 91 M V30 99 1 90 92 M V30 100 1 92 93 M V30 101 1 93 94 M V30 END BOND M V30 END CTAB M END " Ovuplant is tradename for short-term-release implant containing deslorelin acetate f 25 28 11 0 0 11 32 NA 29 17 InChI=1S/C64H83N17O12/c1-4-68-62(92)53-16-10-24-81(53)63(93)46(15-9-23-69-64(65)66)74-56(86)47(25-35(2)3)75-58(88)49(27-37-30-70-43-13-7-5-11-41(37)43)77-57(87)48(26-36-17-19-40(83)20-18-36)76-61(91)52(33-82)80-59(89)50(28-38-31-71-44-14-8-6-12-42(38)44)78-60(90)51(29-39-32-67-34-72-39)79-55(85)45-21-22-54(84)73-45/h5-8,11-14,17-20,30-32,34-35,45-53,70-71,82-83H,4,9-10,15-16,21-29,33H2,1-3H3,(H,67,72)(H,68,92)(H,73,84)(H,74,86)(H,75,88)(H,76,91)(H,77,87)(H,78,90)(H,79,85)(H,80,89)(H4,65,66,69)/t45-,46-,47-,48-,49+,50-,51-,52-,53-/m0/s1 [H][C@]1(CCC(=O)N1)C(=O)N[C@@H](CC2=CNC=N2)C(=O)N[C@@H](CC3=CNC4=C3C=CC=C4)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC5=CC=C(O)C=C5)C(=O)N[C@H](CC6=CNC7=CC=CC=C67)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N8CCC[C@H]8C(=O)NCC 52 GJKXGJCSJWBJEZ-XRSSZCMZSA-N 644 C13H19NO2 221.3 2117 2.76 -2.87 31031-74-0 52.32 0 phenamacide " -INDIGO-08151712092D 16 16 0 0 0 0 0 0 0 0999 V2000 -1.0730 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -0.7372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 -1.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -2.7993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5004 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0710 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2171 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5004 -3.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7857 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2171 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5024 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2171 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5024 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 M END " f 6 6 1 0 0 1 6 NA 3 1 InChI=1S/C13H19NO2/c1-10(2)8-9-16-13(15)12(14)11-6-4-3-5-7-11/h3-7,10,12H,8-9,14H2,1-2H3 CC(C)CCOC(=O)C(N)C1=CC=CC=C1 8 OVJJILSKYWXGBM-UHFFFAOYSA-N 6163 C21H26O2 310.437 5671 3.1 -4.01 850-52-2 37.3 0 altrenogest -gest- " -INDIGO-07272214432D 25 28 0 0 1 0 0 0 0 0999 V2000 2.5615 -2.7373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0297 -3.3680 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3784 -3.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6955 -3.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9249 -2.6189 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9844 -1.7960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1127 -2.4737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4191 -3.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1388 -3.8803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7494 -2.5921 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3895 -1.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2812 -1.9614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0934 -2.1066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3737 -2.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1858 -3.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7176 -2.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5297 -2.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8100 -3.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6221 -3.4634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2782 -3.9489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4661 -3.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9343 -4.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1221 -4.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8418 -3.5132 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3100 -4.1439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 6 0 0 0 5 7 1 1 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 5 10 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 6 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 15 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 2 24 1 0 0 0 0 14 24 1 0 0 0 0 24 25 1 6 0 0 0 M END " A synthetic PROGESTERONE agonist; used in estrus synchronization f 0 12 9 0 0 1 2 NA 2 1 InChI=1S/C21H26O2/c1-3-10-21(23)12-9-19-18-6-4-14-13-15(22)5-7-16(14)17(18)8-11-20(19,21)2/h3,8,11,13,18-19,23H,1,4-7,9-10,12H2,2H3/t18-,19+,20+,21+/m1/s1 [H][C@@]12CC[C@@](O)(CC=C)[C@@]1(C)C=CC3=C4CCC(=O)C=C4CC[C@@]23[H] 25 VWAUPFMBXBWEQY-ANULTFPQSA-N 6164 C17H14F3N3O3S 397.37 5672 3.23 -4.58 169590-41-4 87.21 0 deracoxib -coxib " -INDIGO-07272214432D 27 29 0 0 0 0 0 0 0 0999 V2000 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -1.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -2.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -2.5070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -1.7224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7376 -1.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3507 -2.0195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1353 -1.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3068 -0.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6937 -0.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9091 -0.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0915 -0.7027 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8761 -0.4477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8365 0.0820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3464 -1.4873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6119 -3.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2763 -3.9282 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4324 -3.0882 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 4 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 3 9 4 0 0 0 0 7 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 10 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 15 20 4 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 21 24 2 0 0 0 0 12 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 M END " f 15 2 0 0 3 0 5 NA 6 1 InChI=1S/C17H14F3N3O3S/c1-26-16-7-2-10(8-13(16)18)15-9-14(17(19)20)22-23(15)11-3-5-12(6-4-11)27(21,24)25/h2-9,17H,1H3,(H2,21,24,25) COC1=C(F)C=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(N)(=O)=O)C(F)F 19 WAZQAZKAZLXFMK-UHFFFAOYSA-N 645 C13H19NO2 221.3 1411 2.61 -3.48 53648-05-8 49.33 0 ibuproxam " -INDIGO-08151712092D 16 16 0 0 0 0 0 0 0 0999 V2000 -1.0727 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5017 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2141 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 M END " t 6 6 1 0 0 1 4 NA 3 2 InChI=1S/C13H19NO2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(15)14-16/h4-7,9-10,16H,8H2,1-3H3,(H,14,15) CC(C)CC1=CC=C(C=C1)C(C)C(=O)NO 8 BYPIURIATSUHDW-UHFFFAOYSA-N 646 C13H19NO2 221.3 1119 3.41 -4.05 53370-90-4 52.32 0 exalamide " -INDIGO-08151712092D 16 16 0 0 0 0 0 0 0 0999 V2000 1.0713 -1.1492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7842 -2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3544 -2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5012 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7842 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3544 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -2.3885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5012 -1.1492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -3.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 M END " f 6 6 1 0 0 1 7 NA 3 1 InChI=1S/C13H19NO2/c1-2-3-4-7-10-16-12-9-6-5-8-11(12)13(14)15/h5-6,8-9H,2-4,7,10H2,1H3,(H2,14,15) CCCCCCOC1=C(C=CC=C1)C(N)=O 7 CKSJXOVLXUMMFF-UHFFFAOYSA-N 648 C4H7Cl3N2O2 221.46 3767 1.16 -1.39 1954-79-6 61.36 0 mecloralurea " -INDIGO-08151712092D 11 10 0 0 0 0 0 0 0 0999 V2000 -0.1953 -1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 -1.9417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9103 -1.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1953 -0.7045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2345 -1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6252 -1.5300 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3220 -2.6566 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4965 -2.6566 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9494 -1.9417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2345 -0.7045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6643 -1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 9 11 1 0 0 0 0 M END " t 0 3 1 0 3 1 2 NA 4 3 InChI=1S/C4H7Cl3N2O2/c1-8-3(11)9-2(10)4(5,6)7/h2,10H,1H3,(H2,8,9,11) CNC(=O)NC(O)C(Cl)(Cl)Cl 3 BULMIDNYAWYAMZ-UHFFFAOYSA-N 649 C9H8ClN5 221.65 591 2.33 -3.08 500-42-5 76.72 0 chlorazanil " -INDIGO-08151712092D 15 16 0 0 0 0 0 0 0 0999 V2000 0.3562 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7830 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7830 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4995 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7830 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4995 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.3869 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 M END " f 9 0 0 0 1 0 2 NA 5 2 InChI=1S/C9H8ClN5/c10-6-1-3-7(4-2-6)14-9-13-5-12-8(11)15-9/h1-5H,(H3,11,12,13,14,15) NC1=NC(NC2=CC=C(Cl)C=C2)=NC=N1 12 YRZQHIVOIFJEEE-UHFFFAOYSA-N 650 CH3IO3S 222 3346 -1.03 -1.37 143-47-5 54.37 0 methiodal -io- " -INDIGO-08151712092D 6 5 0 0 0 0 0 0 0 0999 V2000 -0.3585 -1.4523 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -1.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7702 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -1.8641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -1.4523 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 M END " major descriptor (66-86); on-line search METHANESULFONATES (74-86), ALKYL SULFONATES (73), SULFONIC ACIDS (66-72); INDEX MEDICUS search METHIODAL (66-86) f 0 1 0 0 1 0 1 NA 3 1 InChI=1S/CH3IO3S/c2-1-6(3,4)5/h1H2,(H,3,4,5) OS(=O)(=O)CI 2 RDFJFVXMRYVOAC-UHFFFAOYSA-N 651 C12H14O4 222.24 898 2.65 -3 7706-67-4 55.76 0 dimecrotic acid " -INDIGO-08151712092D 16 16 0 0 0 0 0 0 0 0999 V2000 0.7145 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 M END " f 6 3 3 0 0 1 4 NA 4 1 InChI=1S/C12H14O4/c1-8(6-12(13)14)10-5-4-9(15-2)7-11(10)16-3/h4-7H,1-3H3,(H,13,14)/b8-6+ COC1=CC(OC)=C(C=C1)C(\C)=C\C(O)=O 8 VNLOISSPTMDCIF-SOFGYWHQSA-N 652 C15H10O2 222.243 2130 2.81 -3.98 83-12-5 34.14 0 phenindione " -INDIGO-08151712092D 17 19 0 0 0 0 0 0 0 0999 V2000 0.9417 -3.7954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 15 17 1 0 0 0 0 M END " An indandione that has been used as an anticoagulant. Phenindione has actions similar to WARFARIN, but it is now rarely employed because of its higher incidence of severe adverse effects. (From Martindale, The Extra Pharmacopoeia, 30th ed, p234) f 12 1 2 0 0 2 1 NA 2 0 InChI=1S/C15H10O2/c16-14-11-8-4-5-9-12(11)15(17)13(14)10-6-2-1-3-7-10/h1-9,13H O=C1C(C(=O)C2=C1C=CC=C2)C1=CC=CC=C1 18 NFBAXHOPROOJAW-UHFFFAOYSA-N OFM 662 C12H17NO3 223.272 578 0.84 -2.14 17397-89-6 72.69 0 cerulenin " -INDIGO-08151712092D 16 16 0 0 0 0 0 0 0 0999 V2000 -1.3704 -1.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6555 -1.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3704 -2.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0873 -1.4503 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0594 -1.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9190 -1.4503 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5032 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7743 -1.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6339 -1.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4892 -1.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3488 -1.4503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6339 -2.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2041 -1.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9190 -1.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6339 -1.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3488 -1.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 5 1 0 0 0 0 4 1 1 6 0 0 0 6 4 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 6 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 M END " An epoxydodecadienamide isolated from several species, including ACREMONIUM, Acrocylindrum, and Helicoceras. It inhibits the biosynthesis of several lipids by interfering with enzyme function. f 0 6 6 0 0 2 7 NA 4 1 InChI=1S/C12H17NO3/c1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15/h2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15)/b3-2+,6-5+/t10-,11-/m1/s1 C\C=C\C\C=C\CCC(=O)[C@H]1O[C@H]1C(N)=O 7 GVEZIHKRYBHEFX-NQQPLRFYSA-N 653 C10H14N4O2 222.248 1843 -0.27 -1.67 952-54-5 67.35 0 morinamide " -INDIGO-08151712092D 16 17 0 0 0 0 0 0 0 0999 V2000 -0.7149 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1427 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -2.8002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1427 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -2.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 15 16 1 0 0 0 0 M END " f 4 5 1 0 0 1 3 NA 6 1 InChI=1S/C10H14N4O2/c15-10(9-7-11-1-2-12-9)13-8-14-3-5-16-6-4-14/h1-2,7H,3-6,8H2,(H,13,15) O=C(NCN1CCOCC1)C1=NC=CN=C1 12 GVTLAVKAVSKBKK-UHFFFAOYSA-N 654 C4H6N4O3S2 222.24 56 -0.98 -1.9 59-66-5 115.04 0 acetazolamide 44 " -INDIGO-08151712092D 13 13 0 0 0 0 0 0 0 0999 V2000 -1.6224 -2.4274 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3373 -2.0136 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0341 -3.1423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2086 -3.1423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9074 -2.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0737 -2.0136 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1451 -1.2414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1925 -1.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4609 -0.7374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9074 -0.8296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6224 -1.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3373 -0.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6224 -2.0669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END " One of the CARBONIC ANHYDRASE INHIBITORS that is sometimes effective against absence seizures. It is sometimes useful also as an adjunct in the treatment of tonic-clonic, myoclonic, and atonic seizures, particularly in women whose seizures occur or are exacerbated at specific times in the menstrual cycle. However, its usefulness is transient often because of rapid development of tolerance. Its antiepileptic effect may be due to its inhibitory effect on brain carbonic anhydrase, which leads to an increased transneuronal chloride gradient, increased chloride current, and increased inhibition. (From Smith and Reynard, Textbook of Pharmacology, 1991, p337) f 2 1 1 0 0 1 2 NA 7 2 InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9) CC(=O)NC1=NN=C(S1)S(N)(=O)=O 9 37 BZKPWHYZMXOIDC-UHFFFAOYSA-N OFP 655 C12H18N2O2 222.288 3793 1.91 -0.91 3099-52-3 42.43 0 nicametate nic- " -INDIGO-08151712092D 16 16 0 0 0 0 0 0 0 0999 V2000 1.0700 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -2.3855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -1.1478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7840 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7840 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0721 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2121 -2.3855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2121 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2141 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 M END " f 5 6 1 0 0 1 7 NA 4 0 InChI=1S/C12H18N2O2/c1-3-14(4-2)8-9-16-12(15)11-6-5-7-13-10-11/h5-7,10H,3-4,8-9H2,1-2H3 CCN(CC)CCOC(=O)C1=CN=CC=C1 8 JVWOCHRRAWHKLT-UHFFFAOYSA-N 657 C6H11BrN2O2 223.07 3038 1.18 -2.12 496-67-3 72.19 0 bromisoval " -INDIGO-08151712092D 11 10 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -2.8002 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 M END " A sedative and mild hypnotic with potentially toxic effects. t 0 4 2 0 1 2 2 NA 4 2 InChI=1S/C6H11BrN2O2/c1-3(2)4(7)5(10)9-6(8)11/h3-4H,1-2H3,(H3,8,9,10,11) CC(C)C(Br)C(=O)NC(N)=O 4 CMCCHHWTTBEZNM-UHFFFAOYSA-N 681 C8H11N5O3 225.208 85 -2.02 -1.42 59277-89-3 114.76 0 acyclovir 262 -ciclovir " -INDIGO-08151712092D 16 17 0 0 0 0 0 0 0 0999 V2000 -5.4716 3.8949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2166 3.1103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4097 2.9388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1547 2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7067 1.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2942 0.8266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4873 0.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4010 1.8186 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6866 2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9721 1.8186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2576 2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5432 1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1713 2.2311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5137 1.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0658 1.0995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7687 2.4972 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 5 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 2 16 1 0 0 0 0 M END " Acyclovir is a synthetic purine nucleoside analogue with in vitro and in vivo inhibitory activity against herpes simplex virus types 1 (HSV-1), 2 (HSV-2), and varicella-zoster virus (VZV). The inhibitory activity of acyclovir is highly selective due to its affinity for the enzyme thymidine kinase (TK) encoded by HSV and VZV. This viral enzyme converts acyclovir into acyclovir monophosphate, a nucleotide analogue. The monophosphate is further converted into diphosphate by cellular guanylate kinase and into triphosphate by a number of cellular enzymes. In vitro, acyclovir triphosphate stops replication of herpes viral DNA. f 3 3 2 0 0 2 4 NA 8 3 InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15) NC1=NC2=C(N=CN2COCCO)C(=O)N1 11 220 MKUXAQIIEYXACX-UHFFFAOYSA-N OFP 6166 C12H14N2 186.258 5674 2.94 -2.45 76631-46-4 28.68 0 detomidine " -INDIGO-07272214432D 14 15 0 0 0 0 0 0 0 0999 V2000 0.6078 2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3222 2.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3222 3.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 3.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 3.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 2.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1331 0.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8781 -0.0937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0531 -0.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7982 0.6910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 8 12 4 0 0 0 0 6 13 4 0 0 0 0 2 13 4 0 0 0 0 13 14 1 0 0 0 0 M STY 1 1 DAT M SLB 1 1 1 M SAL 1 1 10 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DA ALL 1 1 M SED 1 IMPL_H1 M END " f 9 3 0 0 0 0 2 NA 2 1 InChI=1S/C12H14N2/c1-9-4-3-5-11(10(9)2)6-12-7-13-8-14-12/h3-5,7-8H,6H2,1-2H3,(H,13,14) CC1=CC=CC(CC2=CNC=N2)=C1C 11 RHDJRPPFURBGLQ-UHFFFAOYSA-N 659 C12H17NO3 223.272 3047 1.85 -2.98 2438-72-4 58.56 0 bufexamac " -INDIGO-08151712092D 16 16 0 0 0 0 0 0 0 0999 V2000 1.7841 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2142 -0.7365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -1.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9282 -1.1478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0721 -2.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2142 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9282 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 M END " A benzeneacetamide with anti-inflammatory, analgesic, and antipyretic action. It is administered topically, orally, or rectally. f 6 5 1 0 0 1 6 NA 4 2 InChI=1S/C12H17NO3/c1-2-3-8-16-11-6-4-10(5-7-11)9-12(14)13-15/h4-7,15H,2-3,8-9H2,1H3,(H,13,14) CCCCOC1=CC=C(CC(=O)NO)C=C1 8 MXJWRABVEGLYDG-UHFFFAOYSA-N 660 C12H17NO3 223.272 2385 0.57 -1.51 32953-89-2 72.72 0 rimiterol -terol " -INDIGO-08151712092D 16 17 0 0 0 0 0 0 0 0999 V2000 1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 9 16 1 0 0 0 0 M END " t 6 6 0 0 0 0 2 NA 4 4 InChI=1S/C12H17NO3/c14-10-5-4-8(7-11(10)15)12(16)9-3-1-2-6-13-9/h4-5,7,9,12-16H,1-3,6H2 OC(C1CCCCN1)C1=CC(O)=C(O)C=C1 10 IYMMESGOJVNCKV-UHFFFAOYSA-N 661 C12H17NO3 223.272 1074 1.36 -1.26 304-84-7 49.77 0 etamivan " -INDIGO-08151712092D 16 16 0 0 0 0 0 0 0 0999 V2000 0.7145 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 M END " minor descriptor (65-72); major descriptor (73-86); on-line search BENZAMIDES (66-86); INDEX MEDICUS search BENZAMIDES (65-72); ETHAMIVAN (73-86) f 6 5 1 0 0 1 4 NA 4 1 InChI=1S/C12H17NO3/c1-4-13(5-2)12(15)9-6-7-10(14)11(8-9)16-3/h6-8,14H,4-5H2,1-3H3 CCN(CC)C(=O)C1=CC(OC)=C(O)C=C1 8 BQJODPIMMWWMFC-UHFFFAOYSA-N 663 C12H17NO3 223.272 413 1.44 -2.01 1083-57-4 58.56 0 bucetin " -INDIGO-08151712092D 16 16 0 0 0 0 0 0 0 0999 V2000 0.7145 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 8 4 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 M END " t 6 5 1 0 0 1 5 NA 4 2 InChI=1S/C12H17NO3/c1-3-16-11-6-4-10(5-7-11)13-12(15)8-9(2)14/h4-7,9,14H,3,8H2,1-2H3,(H,13,15) CCOC1=CC=C(NC(=O)CC(C)O)C=C1 8 LIAWQASKBFCRNR-UHFFFAOYSA-N 665 C12H19N2O2 223.295 1897 -2.81 -3.58 59-99-4 29.54 0 neostigmine 32 -stigmine " -INDIGO-08151712092D 16 16 0 0 0 0 0 0 0 0999 V2000 0.7145 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 M CHG 1 12 1 M END " A cholinesterase inhibitor used in the treatment of myasthenia gravis and to reverse the effects of muscle relaxants such as gallamine and tubocurarine. Neostigmine, unlike PHYSOSTIGMINE, does not cross the blood-brain barrier. f 6 5 1 0 0 1 3 NA 4 0 InChI=1S/C12H19N2O2/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5/h6-9H,1-5H3/q+1 CN(C)C(=O)OC1=CC(=CC=C1)[N+](C)(C)C 9 20 ALWKGYPQUAPLQC-UHFFFAOYSA-N OFP 666 C13H21NO2 223.316 3616 2.08 -1.96 2933-94-0 41.49 0 toliprolol -olol " -INDIGO-08151712092D 16 16 0 0 0 0 0 0 0 0999 V2000 0.7149 -1.5630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1468 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1468 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -1.5630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5745 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5745 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 M END " was MH 1975-92 (see under PROPANOLAMINES 1981-90, was DOBEROL see under PROPANOLAMINES 1975-80); KOE 592 was see TOLIPROLOL 1975-92; use PROPANOLAMINES to search TOLIPROLOL 1975-92; beta adrenergic blockader with some stimulant action; it has been proposed for angina pectoris t 6 7 0 0 0 0 6 NA 3 2 InChI=1S/C13H21NO2/c1-10(2)14-8-12(15)9-16-13-6-4-5-11(3)7-13/h4-7,10,12,14-15H,8-9H2,1-3H3 CC(C)NCC(O)COC1=CC(C)=CC=C1 6 NXQMNKUGGYNLBY-UHFFFAOYSA-N 667 C13H21NO2 223.316 3606 1.84 -1.36 495-83-0 29.54 0 tigloidine -trop- " -INDIGO-08151712092D 16 17 0 0 1 0 0 0 0 0999 V2000 2.5365 -4.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1247 -4.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5379 -3.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3629 -3.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1261 -2.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3011 -2.7872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5393 -2.0740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1275 -1.3591 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9893 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0605 -0.5572 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7400 -1.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1197 -1.6427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6396 -0.9304 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6113 -0.9304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4999 -0.1173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0773 0.5912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 8 7 1 6 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 8 14 1 0 0 0 0 13 15 1 1 0 0 0 10 15 1 6 0 0 0 15 16 1 0 0 0 0 M END " f 0 10 3 0 0 1 3 NA 3 0 InChI=1S/C13H21NO2/c1-4-9(2)13(15)16-12-7-10-5-6-11(8-12)14(10)3/h4,10-12H,5-8H2,1-3H3/b9-4+/t10-,11+,12- C\C=C(/C)C(=O)O[C@H]1C[C@@H]2CC[C@H](C1)N2C 12 UVHGSMZRSVGWDJ-WJKWMCMVSA-N 668 C7H13NO3S2 223.31 414 0.36 -2.54 65002-17-7 66.4 0 bucillamine " -INDIGO-08151712092D 13 12 0 0 0 0 0 0 0 0999 V2000 -0.4486 -1.9747 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4486 -3.4741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1635 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2663 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2663 -3.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8784 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1635 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9812 -1.9747 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9812 -3.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2663 -4.7114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6961 -3.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9812 -2.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8784 -2.9538 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 6 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 M END " f 0 5 2 0 0 2 4 NA 4 2 InChI=1S/C7H13NO3S2/c1-7(2,13)6(11)8-4(3-12)5(9)10/h4,12-13H,3H2,1-2H3,(H,8,11)(H,9,10)/t4-/m0/s1 CC(C)(S)C(=O)N[C@@H](CS)C(O)=O 3 VUAFHZCUKUDDBC-BYPYZUCNSA-N 839 C15H16N2O 240.306 3681 2.25 -3.92 7654-03-7 41.13 0 benmoxin -moxin " -INDIGO-08151712092D 18 19 0 0 0 0 0 0 0 0999 V2000 -1.0707 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 M END " t 12 2 1 0 0 1 4 NA 3 2 InChI=1S/C15H16N2O/c1-12(13-8-4-2-5-9-13)16-17-15(18)14-10-6-3-7-11-14/h2-12,16H,1H3,(H,17,18) CC(NNC(=O)C1=CC=CC=C1)C1=CC=CC=C1 14 BEWNZPMDJIGBED-UHFFFAOYSA-N 675 C11H16N2O3 224.26 2829 1.83 -2.1 2430-49-1 75.27 0 vinylbital -barb- " -INDIGO-08151712092D 16 16 0 0 0 0 0 0 0 0999 V2000 -0.0061 -1.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7181 -0.7468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7079 -0.7468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -2.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4321 -1.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7181 -2.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -3.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7099 -2.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1400 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4321 -2.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7202 -3.8934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7099 -3.8934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7099 -1.4199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4219 -2.6577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4219 -3.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1380 -3.8934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 12 15 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 M END " t 0 6 5 0 0 3 4 NA 5 2 InChI=1S/C11H16N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h5,7H,2,4,6H2,1,3H3,(H2,12,13,14,15,16) CCCC(C)C1(C=C)C(=O)NC(=O)NC1=O 10 KGKJZEKQJQQOTD-UHFFFAOYSA-N 669 C8H8N4O4 224.176 3795 0.26 -2.64 555-84-0 103.66 0 nifuradene nifur- " -INDIGO-08151712092D 16 17 0 0 0 0 0 0 0 0999 V2000 0.3564 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.5630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0140 -1.4687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6268 -2.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4397 -2.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0525 -0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6961 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4585 -2.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4397 -2.8924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1239 -1.5630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8863 -0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4110 -1.5630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4110 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1259 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 M CHG 2 14 1 16 -1 M END " f 4 2 2 0 0 2 3 NA 8 1 InChI=1S/C8H8N4O4/c13-8-9-3-4-11(8)10-5-6-1-2-7(16-6)12(14)15/h1-2,5H,3-4H2,(H,9,13)/b10-5+ [O-][N+](=O)C1=CC=C(O1)\C=N\N1CCNC1=O 13 VSVAVMVWTLLTCH-BJMVGYQFSA-N 670 C10H12N2O4 224.216 2478 -0.74 -0.74 3056-17-5 78.87 0 stavudine 24 -vudine " -INDIGO-08151712092D 16 17 0 0 0 0 0 0 0 0999 V2000 0.9287 -1.7893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2142 -1.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5003 -1.7893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2142 -0.5518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5003 -2.6143 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2147 -1.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5003 -0.1393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1672 -3.0992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1677 -3.0992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2147 -0.5518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5003 0.6857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0878 -3.8839 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9128 -3.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9292 -0.1393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3972 -4.5513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2176 -4.4651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 3 1 6 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 12 8 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 6 0 0 0 15 16 1 0 0 0 0 M END " A dideoxynucleoside analog that inhibits reverse transcriptase and has in vitro activity against HIV. f 0 4 6 0 0 2 2 NA 6 2 InChI=1S/C10H12N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h2-4,7-8,13H,5H2,1H3,(H,11,14,15)/t7-,8+/m0/s1 CC1=CN([C@@H]2O[C@H](CO)C=C2)C(=O)NC1=O 13 9 XNKLLVCARDGLGL-JGVFFNPUSA-N OFM 671 C9H12N4O3 224.22 1107 -0.87 -1.1 519-37-9 78.67 0 etofylline -fylline " -INDIGO-08151712092D 16 17 0 0 0 0 0 0 0 0999 V2000 1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 14 16 2 0 0 0 0 M END " etophyllin appeared once in PubMed: Wien Med Wochenschr. 1986 May 15;136(9):213-8 as a combination drug with theophylline (spelt without e, theophllin) f 3 4 2 0 0 2 2 NA 7 1 InChI=1S/C9H12N4O3/c1-11-7-6(8(15)12(2)9(11)16)13(3-4-14)5-10-7/h5,14H,3-4H2,1-2H3 CN1C2=C(N(CCO)C=N2)C(=O)N(C)C1=O 12 NWPRCRWQMGIBOT-UHFFFAOYSA-N 672 C11H16N2O3 224.26 3849 1.83 -2.58 125-42-8 75.27 0 vinbarbital -barb- " -INDIGO-08151712092D 16 16 0 0 0 0 0 0 0 0999 V2000 3.4000 2.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5875 2.3582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0572 1.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2448 1.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9626 2.6447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1842 1.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6283 1.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 4 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 6 15 1 0 0 0 0 15 16 2 0 0 0 0 M END " f 0 6 5 0 0 3 3 NA 5 2 InChI=1S/C11H16N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h6H,4-5H2,1-3H3,(H2,12,13,14,15,16) CCC=C(C)C1(CC)C(=O)NC(=O)NC1=O 10 RAFOHKSPUDGZPR-UHFFFAOYSA-N 673 C11H16N2O3 224.26 3448 1.58 -1.75 1861-21-8 66.48 0 enallylpropymal -barb- " -INDIGO-08151712092D 16 16 0 0 0 0 0 0 0 0999 V2000 -0.7161 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4301 -2.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1441 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7161 -3.8811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -3.8811 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -1.4076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 -2.6454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -4.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 -3.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1420 -3.8811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 M END " f 0 6 5 0 0 3 3 NA 5 1 InChI=1S/C11H16N2O3/c1-5-6-11(7(2)3)8(14)12-10(16)13(4)9(11)15/h5,7H,1,6H2,2-4H3,(H,12,14,16) CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O 10 AXJXURWWUFZZKN-UHFFFAOYSA-N 677 C11H16N2O3 224.26 441 1.63 -2 77-26-9 75.27 0 butalbital 128 -barb- " -INDIGO-08151712092D 16 16 0 0 0 0 0 0 0 0999 V2000 -0.7161 -1.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4301 -2.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1441 -1.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4301 -2.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -1.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7161 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7161 -3.3778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -3.3778 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -0.9043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 -2.1421 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4301 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 -2.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -3.3778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 11 15 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 M END " management of butalbital withdrawal can be simplified by using a phenobarbital-loading protocol; RN given refers to parent cpd f 0 6 5 0 0 3 4 NA 5 2 InChI=1S/C11H16N2O3/c1-4-5-11(6-7(2)3)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16) CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O 10 127 UZVHFVZFNXBMQJ-UHFFFAOYSA-N OFP 678 C13H20O3 224.3 1136 2.57 -2.63 3102-00-9 38.69 0 febuprol " -INDIGO-08151712092D 16 16 0 0 0 0 0 0 0 0999 V2000 -1.7883 -1.5629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9330 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -1.5629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9330 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2180 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9330 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 M END " t 6 7 0 0 0 0 8 NA 3 1 InChI=1S/C13H20O3/c1-2-3-9-15-10-12(14)11-16-13-7-5-4-6-8-13/h4-8,12,14H,2-3,9-11H2,1H3 CCCCOCC(O)COC1=CC=CC=C1 6 WBLXZPHICYCDGN-UHFFFAOYSA-N 679 C8H7N3O5 225.16 1257 -0.04 -2.79 67-45-8 98.18 0 furazolidone " -INDIGO-08151712092D 16 17 0 0 0 0 0 0 0 0999 V2000 0.3564 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7863 -1.5630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0140 -1.4687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6268 -2.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4397 -2.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0526 -0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6961 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4585 -2.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4397 -2.8924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1239 -1.5630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8842 -0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4111 -1.5630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4111 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1260 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 4 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 M CHG 2 14 1 15 -1 M END " A nitrofuran derivative with antiprotozoal and antibacterial activity. Furazolidone acts by gradual inhibition of monoamine oxidase. (From Martindale, The Extra Pharmacopoeia, 30th ed, p514) f 4 2 2 0 0 2 3 NA 8 0 InChI=1S/C8H7N3O5/c12-8-10(3-4-15-8)9-5-6-1-2-7(16-6)11(13)14/h1-2,5H,3-4H2 [O-][N+](=O)C1=CC=C(O1)C=NN1CCOC1=O 13 PLHJDBGFXBMTGZ-UHFFFAOYSA-N OFM 680 C9H11N3O4 225.204 212 -2.75 -1.85 31698-14-3 98.37 0 ancitabine -citabine " -INDIGO-08151712092D 18 20 0 0 0 0 0 0 0 0999 V2000 2.3685 -0.9785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.5620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3562 -1.5620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7851 -2.3870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3562 -2.3870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3562 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.2120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -0.7370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 3 18 1 6 0 0 0 4 7 1 1 0 0 0 4 8 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 17 1 6 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 M END " Congener of CYTARABINE that is metabolized to cytarabine and thereby maintains a more constant antineoplastic action. f 0 5 4 0 0 2 1 NA 7 3 InChI=1S/C9H11N3O4/c10-5-1-2-12-8-7(16-9(12)11-5)6(14)4(3-13)15-8/h1-2,4,6-8,10,13-14H,3H2/t4-,6-,7+,8-/m1/s1 OC[C@H]1O[C@@H]2[C@@H](OC3=NC(=N)C=CN23)[C@@H]1O 15 BBDAGFIXKZCXAH-CCXZUQQUSA-N 682 C11H15NO4 225.244 1692 0.91 -2.02 533-06-2 81.78 0 mephenesin carbamate -bamate " -INDIGO-08151712092D 16 16 0 0 0 0 0 0 0 0999 V2000 1.4310 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 M END " t 6 4 1 0 0 1 6 NA 5 2 InChI=1S/C11H15NO4/c1-8-4-2-3-5-10(8)15-6-9(13)7-16-11(12)14/h2-5,9,13H,6-7H2,1H3,(H2,12,14) CC1=C(OCC(O)COC(N)=O)C=CC=C1 8 KRPAJLYSLFNDOA-UHFFFAOYSA-N 683 C13H11N3O 225.251 3166 4.45 -2.74 2440-22-4 50.94 0 drometrizole " -INDIGO-08151712092D 17 19 0 0 0 0 0 0 0 0999 V2000 1.7851 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -4.0370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 M END " f 12 1 0 0 0 0 1 NA 4 1 InChI=1S/C13H11N3O/c1-9-6-7-13(17)12(8-9)16-14-10-4-2-3-5-11(10)15-16/h2-8,17H,1H3 CC1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1 16 MCPKSFINULVDNX-UHFFFAOYSA-N 684 C12H19NO3 225.288 2598 0.48 -1.59 23031-25-6 72.72 0 terbutaline 21 -terol " -INDIGO-08151712092D 16 16 0 0 0 0 0 0 0 0999 V2000 -0.0020 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 M END " A selective beta-2 adrenergic agonist used as a bronchodilator and tocolytic. t 6 6 0 0 0 0 4 NA 4 4 InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3 CC(C)(C)NCC(O)C1=CC(O)=CC(O)=C1 6 16 XWTYSIMOBUGWOL-UHFFFAOYSA-N OFP 685 C12H19NO3 225.288 2258 1.09 -1.94 57526-81-5 61.72 0 prenalterol -terol " -INDIGO-08151712092D 16 16 0 0 0 0 0 0 0 0999 V2000 -0.7165 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.5620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1433 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8598 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8598 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 1 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 M END " A partial adrenergic agonist with functional beta 1-receptor specificity and inotropic effect. It is effective in the treatment of acute CARDIAC FAILURE, postmyocardial infarction low-output syndrome, SHOCK, and reducing ORTHOSTATIC HYPOTENSION in the SHY-RAGER SYNDROME. f 6 6 0 0 0 0 6 NA 4 3 InChI=1S/C12H19NO3/c1-9(2)13-7-11(15)8-16-12-5-3-10(14)4-6-12/h3-6,9,11,13-15H,7-8H2,1-2H3/t11-/m0/s1 CC(C)NC[C@H](O)COC1=CC=C(O)C=C1 6 ADUKCCWBEDSMEB-NSHDSACASA-N 713 C14H12O3 228.247 2759 3.47 -3.56 3902-71-4 39.44 0 trioxsalen " -INDIGO-08151712092D 17 19 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 9 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 11 15 1 0 0 0 0 11 16 2 0 0 0 0 12 13 2 0 0 0 0 13 17 1 0 0 0 0 M END " Pigmenting photosensitizing agent obtained from several plants, mainly Psoralea corylifolia. It is administered either topically or orally in conjunction with ultraviolet light in the treatment of vitiligo. f 8 3 3 0 0 1 0 NA 3 0 InChI=1S/C14H12O3/c1-7-4-12(15)17-14-9(3)13-10(6-11(7)14)5-8(2)16-13/h4-6H,1-3H3 CC1=CC2=CC3=C(OC(=O)C=C3C)C(C)=C2O1 16 FMHHVULEAZTJMA-UHFFFAOYSA-N OFM 687 C16H19N 225.335 3316 3.85 -3.7 7262-75-1 3.24 0 lefetamine " -INDIGO-08151712092D 17 18 0 0 0 0 0 0 0 0999 V2000 0.3580 -1.9723 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3560 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -1.1478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7840 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7840 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 1 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 15 17 1 0 0 0 0 M END " f 12 4 0 0 0 0 4 NA 1 0 InChI=1S/C16H19N/c1-17(2)16(15-11-7-4-8-12-15)13-14-9-5-3-6-10-14/h3-12,16H,13H2,1-2H3/t16-/m1/s1 CN(C)[C@H](CC1=CC=CC=C1)C1=CC=CC=C1 12 YEJZJVJJPVZXGX-MRXNPFEDSA-N 690 C14H10O3 226.231 226 4.03 -3.09 1143-38-0 57.53 0 dithranol 3 " -INDIGO-08151712092D 17 19 0 0 0 0 0 0 0 0999 V2000 0.0020 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -1.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -1.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 7 9 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 10 16 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 15 17 2 0 0 0 0 M END " An anthracene derivative that disrupts MITOCHONDRIA function and structure and is used for the treatment of DERMATOSES, especially PSORIASIS. It may cause FOLLICULITIS. f 12 1 1 0 0 1 0 NA 3 2 InChI=1S/C14H10O3/c15-10-5-1-3-8-7-9-4-2-6-11(16)13(9)14(17)12(8)10/h1-6,15-16H,7H2 OC1=CC=CC2=C1C(=O)C1=C(O)C=CC=C1C2 17 3 NUZWLKWWNNJHPT-UHFFFAOYSA-N 691 C10H14N2O4 226.232 2322 -0.98 -0.98 2537-29-3 95.5 0 proxibarbal -barb- " -INDIGO-08151712092D 16 16 0 0 0 0 0 0 0 0999 V2000 -0.7161 -1.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4301 -2.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1441 -1.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4301 -2.9665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.9665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -1.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7161 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7161 -3.3778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -3.3778 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -0.9043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 -2.1421 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4301 -1.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 -2.9665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -3.3778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 11 15 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 M END " t 0 5 5 0 0 3 4 NA 6 3 InChI=1S/C10H14N2O4/c1-3-4-10(5-6(2)13)7(14)11-9(16)12-8(10)15/h3,6,13H,1,4-5H2,2H3,(H2,11,12,14,15,16) CC(O)CC1(CC=C)C(=O)NC(=O)NC1=O 10 VNLMRPAWAMPLNZ-UHFFFAOYSA-N 692 C10H14N2O4 226.232 496 -0.44 -1.78 28860-95-9 115.81 0 carbidopa 140 -dopa " -INDIGO-08151712092D 16 16 0 0 0 0 0 0 0 0999 V2000 1.0727 -1.9734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3583 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7933 -2.3726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7933 -3.1976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 1 5 1 6 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 M END " An inhibitor of DOPA DECARBOXYLASE that prevents conversion of LEVODOPA to dopamine. It is used in PARKINSON DISEASE to reduce peripheral adverse effects of LEVODOPA. It has no anti-parkinson activity by itself. f 6 3 1 0 0 1 4 NA 6 5 InChI=1S/C10H14N2O4/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6/h2-4,12-14H,5,11H2,1H3,(H,15,16)/t10-/m0/s1 C[C@@](CC1=CC(O)=C(O)C=C1)(NN)C(O)=O 7 65 TZFNLOMSOLWIDK-JTQLQIEISA-N OFP 693 C9H14N4O3 226.236 1938 -0.13 -1.37 6506-37-2 76.11 0 nimorazole -nidazole " -INDIGO-08151712092D 16 17 0 0 0 0 0 0 0 0999 V2000 0.4030 -3.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3110 -2.7436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1171 -2.7436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0250 -3.1568 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3851 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7718 -3.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0250 -3.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7370 -2.7436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6711 -1.5610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2157 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4531 -2.7436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7370 -4.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4531 -3.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6711 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0430 -1.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4531 -3.9813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 12 16 1 0 0 0 0 13 16 1 0 0 0 0 M CHG 2 9 1 15 -1 M END " An antitrichomonal agent which is effective either topically or orally and whose urinary metabolites are also trichomonicidal. f 3 6 0 0 0 0 4 NA 7 0 InChI=1S/C9H14N4O3/c14-13(15)9-7-10-8-12(9)2-1-11-3-5-16-6-4-11/h7-8H,1-6H2 [O-][N+](=O)C1=CN=CN1CCN1CCOCC1 10 MDJFHRLTPRPZLY-UHFFFAOYSA-N 694 C11H18N2O3 226.276 2095 2.11 -2.42 76-74-4 75.27 0 pentobarbital 5 -barb- " -INDIGO-08151712092D 16 16 0 0 0 0 0 0 0 0999 V2000 -0.0061 -3.4745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7181 -3.8878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7079 -3.8878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -1.9769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4321 -3.4745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7181 -2.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -1.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7099 -2.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1400 -3.8980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4321 -1.9769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7202 -0.7411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7099 -0.7411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7099 -3.2146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4219 -1.9769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4219 -1.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1380 -0.7411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 12 15 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 M END " A short-acting barbiturate that is effective as a sedative and hypnotic (but not as an anti-anxiety) agent and is usually given orally. It is prescribed more frequently for sleep induction than for sedation but, like similar agents, may lose its effectiveness by the second week of continued administration. (From AMA Drug Evaluations Annual, 1994, p236) t 0 8 3 0 0 3 4 NA 5 2 InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16) CCCC(C)C1(CC)C(=O)NC(=O)NC1=O 9 5 WEXRUCMBJFQVBZ-UHFFFAOYSA-N OFP 818 C10H14N4O3 238.247 3497 -0.12 -1.19 50-39-5 78.67 0 protheobromine -fylline " -INDIGO-08151712092D 17 18 0 0 0 0 0 0 0 0999 V2000 0.3583 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7892 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7892 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -2.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 13 7 1 0 0 0 0 8 9 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 10 12 2 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 M END " t 3 5 2 0 0 2 2 NA 7 1 InChI=1S/C10H14N4O3/c1-6(15)4-14-9(16)7-8(11-5-12(7)2)13(3)10(14)17/h5-6,15H,4H2,1-3H3 CC(O)CN1C(=O)N(C)C2=C(N(C)C=N2)C1=O 12 MXRGZXBFSKSZPH-UHFFFAOYSA-N 695 C11H18N2O3 226.276 184 2.11 -2.4 57-43-2 75.27 0 amobarbital 1 -barb- " -INDIGO-08151712092D 16 16 0 0 0 0 0 0 0 0999 V2000 -0.3585 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -3.2140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -3.2140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5012 -3.2140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 7 14 1 0 0 0 0 12 15 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 M END " A barbiturate with hypnotic and sedative properties (but not antianxiety). Adverse effects are mainly a consequence of dose-related CNS depression and the risk of dependence with continued use is high. (From Martindale, The Extra Pharmacopoeia, 30th ed, p565) f 0 8 3 0 0 3 4 NA 5 2 InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16) CCC1(CCC(C)C)C(=O)NC(=O)NC1=O 9 1 VIROVYVQCGLCII-UHFFFAOYSA-N 696 C14H14N2O 226.279 1791 1.46 -2.72 54-36-4 42.85 0 metyrapone 1 " -INDIGO-08151712092D 17 18 0 0 0 0 0 0 0 0999 V2000 0.3582 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.3869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9396 -1.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2272 -1.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 13 15 2 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 M END " An inhibitor of the enzyme STEROID 11-BETA-MONOOXYGENASE. It is used as a test of the feedback hypothalamic-pituitary mechanism in the diagnosis of CUSHING SYNDROME. f 10 3 1 0 0 1 3 NA 3 0 InChI=1S/C14H14N2O/c1-14(2,12-6-4-8-16-10-12)13(17)11-5-3-7-15-9-11/h3-10H,1-2H3 CC(C)(C(=O)C1=CN=CC=C1)C1=CN=CC=C1 13 1 FJLBFSROUSIWMA-UHFFFAOYSA-N OFP 697 C10H14N2O2S 226.29 3773 1.97 -2.9 115-56-0 58.2 0 methallatal " -INDIGO-08151712092D 15 15 0 0 0 0 0 0 0 0999 V2000 -0.7165 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.2120 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 11 14 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 M END " f 0 5 5 0 0 3 3 NA 4 2 InChI=1S/C10H14N2O2S/c1-4-10(5-6(2)3)7(13)11-9(15)12-8(10)14/h2,4-5H2,1,3H3,(H2,11,12,13,14,15) CCC1(CC(C)=C)C(=O)NC(=S)NC1=O 10 XMQICEWOKPEQRG-UHFFFAOYSA-N 698 C12H22N2O2 226.32 745 1.56 -1.03 6168-76-9 40.62 0 crotetamide " -INDIGO-08151712092D 16 15 0 0 0 0 0 0 0 0999 V2000 0.7211 -3.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7211 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0061 -3.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4360 -3.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0082 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4360 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7088 -3.4742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0061 -4.7114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1509 -3.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -1.9624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0082 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1427 -1.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4237 -3.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7088 -2.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -1.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1509 -1.9501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 10 15 2 0 0 0 0 15 16 1 0 0 0 0 M END " same pharmacological action as prethcamide; component of prethcamide; structure f 0 8 4 0 0 2 5 NA 4 0 InChI=1S/C12H22N2O2/c1-6-9-11(15)14(8-3)10(7-2)12(16)13(4)5/h6,9-10H,7-8H2,1-5H3/b9-6+ CCC(N(CC)C(=O)\C=C\C)C(=O)N(C)C 5 LSAMUAYPDHUBQD-RMKNXTFCSA-N 819 C10H14N4O3 238.247 2323 -0.56 -1.21 603-00-9 78.67 0 proxyphylline -fylline " -INDIGO-08151712092D 17 18 0 0 0 0 0 0 0 0999 V2000 1.4280 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -2.7968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -1.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4280 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -1.5610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4280 -1.5610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4280 -4.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -2.7968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4280 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8561 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8561 -1.5610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 15 17 2 0 0 0 0 M END " t 3 5 2 0 0 2 2 NA 7 1 InChI=1S/C10H14N4O3/c1-6(15)4-14-5-11-8-7(14)9(16)13(3)10(17)12(8)2/h5-6,15H,4H2,1-3H3 CC(O)CN1C=NC2=C1C(=O)N(C)C(=O)N2C 12 KYHQZNGJUGFTGR-UHFFFAOYSA-N 699 C15H18N2 226.323 2206 3.27 -3.33 60762-57-4 16.96 0 pirlindole " -INDIGO-08151712092D 17 20 0 0 0 0 0 0 0 0999 V2000 -2.4929 -3.6372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7777 -3.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0666 -3.6392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7777 -2.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3555 -3.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0666 -1.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0666 -3.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3555 -2.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0666 -2.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 -3.6392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3555 -1.9800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 -1.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4909 -3.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3555 -1.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4909 -2.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 -1.1504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0666 -0.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 16 17 1 0 0 0 0 M END " f 8 7 0 0 0 0 0 NA 2 1 InChI=1S/C15H18N2/c1-10-5-6-14-12(9-10)11-3-2-4-13-15(11)17(14)8-7-16-13/h5-6,9,13,16H,2-4,7-8H2,1H3 CC1=CC2=C(C=C1)N1CCNC3CCCC2=C13 19 IWVRVEIKCBFZNF-UHFFFAOYSA-N 700 C11H11ClO3 226.66 107 2.73 -2.9 22131-79-9 46.53 0 alclofenac -ac " -INDIGO-08151712092D 15 15 0 0 0 0 0 0 0 0999 V2000 1.7851 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -0.7370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 M END " Alclofenac is a non-steroidal anti-inflammatory agent, withdrawn from the market. It acts by blocking the synthesis of prostaglandins through the inhibition of cyclooxygenase, which converts arachidonic acid to cyclic endoperoxides, precursors of prostaglandins. Inhibition of prostaglandin synthesis accounts for their analgesic, antipyretic, and platelet-inhibitory actions. f 6 2 3 0 1 1 5 NA 3 1 InChI=1S/C11H11ClO3/c1-2-5-15-10-4-3-8(6-9(10)12)7-11(13)14/h2-4,6H,1,5,7H2,(H,13,14) OC(=O)CC1=CC(Cl)=C(OCC=C)C=C1 8 ARHWPKZXBHOEEE-UHFFFAOYSA-N 702 C3H5N3O9 227.085 1952 0.92 -3.05 55-63-0 165.15 1 glyceryl trinitrate 128 nitro- " -INDIGO-08151712092D 15 14 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -3.2140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -1.5630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -1.5630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -4.0395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -2.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 M CHG 6 7 1 8 1 9 1 11 -1 12 -1 14 -1 M END " A volatile vasodilator which relieves ANGINA PECTORIS by stimulating GUANYLATE CYCLASE and lowering cytosolic calcium. It is also sometimes used for TOCOLYSIS and explosives. f 0 3 0 0 0 0 8 NA 12 0 InChI=1S/C3H5N3O9/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h3H,1-2H2 [O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O 6 75 SNIOPGDIGTZGOP-UHFFFAOYSA-N OFP 703 C8H12N4O4 228.208 790 -1.9 -1.62 2353-33-5 120.74 0 decitabine 22 -citabine " -INDIGO-08151712092D 16 17 0 0 1 0 0 0 0 0999 V2000 0.7145 6.7661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 5.9411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 5.5286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 4.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 4.2911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 4.2911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.5286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.4661 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3819 2.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 2.1965 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6119 1.5291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 2.1965 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1830 1.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1526 0.7754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 2.9812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 9 6 1 1 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 6 0 0 0 11 13 1 0 0 0 0 13 14 1 1 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 9 16 1 0 0 0 0 M END " An azacitidine derivative and antineoplastic antimetabolite. It inhibits DNA methyltransferase to re-activate silent genes, limiting METASTASIS and NEOPLASM DRUG RESISTANCE. Decitabine is used in the treatment of MYELODISPLASTIC SYNDROMES, and ACUTE MYELOID LEUKEMIA. f 0 5 3 0 0 3 2 NA 8 3 InChI=1S/C8H12N4O4/c9-7-10-3-12(8(15)11-7)6-1-4(14)5(2-13)16-6/h3-6,13-14H,1-2H2,(H2,9,11,15)/t4-,5+,6+/m0/s1 NC1=NC(=O)N(C=N1)[C@H]1C[C@H](O)[C@@H](CO)O1 11 22 XAUDJQYHKZQPEU-KVQBGUIXSA-N OFP 760 C14H19NO2 233.311 3319 2.66 -3.22 24558-01-8 38.33 0 levofacetoperane " -INDIGO-08151712092D 18 19 0 0 0 0 0 0 0 0999 V2000 -2.8286 -2.9759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5430 -3.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5430 -4.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8286 -4.6259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1141 -4.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1141 -3.3884 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3996 -2.9759 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3996 -2.1509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6852 -3.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0293 -2.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6852 -4.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0293 -4.6259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7438 -4.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7438 -3.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1141 -2.5634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6852 -1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6851 -0.9134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0293 -2.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 6 0 0 0 7 9 1 0 0 0 0 10 9 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 10 14 2 0 0 0 0 6 15 1 6 0 0 0 8 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 M END " f 6 7 1 0 0 1 4 NA 3 1 InChI=1S/C14H19NO2/c1-11(16)17-14(12-7-3-2-4-8-12)13-9-5-6-10-15-13/h2-4,7-8,13-15H,5-6,9-10H2,1H3/t13-,14-/m1/s1 CC(=O)O[C@@H]([C@H]1CCCCN1)C1=CC=CC=C1 12 BKPLVPRTTWIDNL-ZIAGYGMSSA-N 705 C14H13NO2 227.263 3736 3.16 -4.4 101-71-3 52.32 0 diphenan " -INDIGO-08151712092D 17 18 0 0 0 0 0 0 0 0999 V2000 1.0707 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 M END " f 12 1 1 0 0 1 4 NA 3 1 InChI=1S/C14H13NO2/c15-14(16)17-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,15,16) NC(=O)OC1=CC=C(CC2=CC=CC=C2)C=C1 14 ZBJBRUSGEJORQL-UHFFFAOYSA-N 706 C13H25NO2 227.348 764 3.68 -2.63 15585-86-1 29.54 0 cyprodenate " -INDIGO-08151712092D 16 16 0 0 0 0 0 0 0 0999 V2000 -1.4298 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5745 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5745 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -1.5629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5745 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 M END " f 0 12 1 0 0 1 7 NA 3 0 InChI=1S/C13H25NO2/c1-14(2)10-11-16-13(15)9-8-12-6-4-3-5-7-12/h12H,3-11H2,1-2H3 CN(C)CCOC(=O)CCC1CCCCC1 6 MPOYJPINNSIHAK-UHFFFAOYSA-N 707 C11H14ClNO2 227.69 3043 3.95 -2.91 575-74-6 49.33 0 buclosamide " -INDIGO-08151712092D 15 15 0 0 0 0 0 0 0 0999 V2000 -0.3562 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -3.2120 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 M END " f 6 4 1 0 1 1 4 NA 3 2 InChI=1S/C11H14ClNO2/c1-2-3-6-13-11(15)9-5-4-8(12)7-10(9)14/h4-5,7,14H,2-3,6H2,1H3,(H,13,15) CCCCNC(=O)C1=C(O)C=C(Cl)C=C1 8 ZGJHIFYEQJEUKA-UHFFFAOYSA-N 708 C12H18ClNO 227.73 2782 2.53 -2.79 41570-61-0 32.26 0 tulobuterol -buterol " -INDIGO-08151712092D 15 15 0 0 0 0 0 0 0 0999 V2000 -0.3582 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -0.7370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 10 15 2 0 0 0 0 11 15 1 0 0 0 0 M END " t 6 6 0 0 1 0 4 NA 2 2 InChI=1S/C12H18ClNO/c1-12(2,3)14-8-11(15)9-6-4-5-7-10(9)13/h4-7,11,14-15H,8H2,1-3H3 CC(C)(C)NCC(O)C1=C(Cl)C=CC=C1 6 YREYLAVBNPACJM-UHFFFAOYSA-N 709 C10H7Cl2NO 228.07 3095 3.84 -3.63 72-80-0 33.12 0 chlorquinaldol -quine " -INDIGO-08151712092D 14 15 0 0 0 0 0 0 0 0999 V2000 -0.7126 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -1.5624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1399 -1.5645 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -3.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -3.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -4.0505 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -1.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 8 9 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 M END " Local anti-infective agent used for skin, gastrointestinal, and vaginal infections with fungi, protozoa, and certain bacteria. In animals, it causes central nervous system damage and is not administered parenterally. It is also used as antiseptic, fungistat, or deodorant. f 9 1 0 0 2 0 0 NA 2 1 InChI=1S/C10H7Cl2NO/c1-5-2-3-6-7(11)4-8(12)10(14)9(6)13-5/h2-4,14H,1H3 CC1=NC2=C(O)C(Cl)=CC(Cl)=C2C=C1 11 GPTXWRGISTZRIO-UHFFFAOYSA-N 710 C10H8N6O 228.215 2074 0.3 -2.72 69372-19-6 87.13 0 pemirolast -ast " -INDIGO-08151712092D 17 19 0 0 0 0 0 0 0 0999 V2000 -0.3132 -4.0493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3132 -3.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0256 -2.8087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4012 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0256 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7380 -3.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4012 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1157 -3.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7380 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3132 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4504 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3532 -3.9919 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7974 -2.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7380 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4504 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1843 -3.9919 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4504 -3.2202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 7 10 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 16 17 2 0 0 0 0 M END " f 1 1 8 0 0 2 1 NA 7 1 InChI=1S/C10H8N6O/c1-6-3-2-4-16-9(6)11-5-7(10(16)17)8-12-14-15-13-8/h2-5H,1H3,(H,12,13,14,15) CC1=CC=CN2C(=O)C(=CN=C12)C1=NN=NN1 17 HIANJWSAHKJQTH-UHFFFAOYSA-N OFM 711 C14H12O3 228.247 3450 3.45 -4.19 531-37-3 35.53 0 guaiacol benzoate " -INDIGO-08151712092D 17 18 0 0 0 0 0 0 0 0999 V2000 0.0020 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1475 -3.6112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 17 1 0 0 0 0 M END " f 12 1 1 0 0 1 4 NA 3 0 InChI=1S/C14H12O3/c1-16-12-9-5-6-10-13(12)17-14(15)11-7-3-2-4-8-11/h2-10H,1H3 COC1=C(OC(=O)C2=CC=CC=C2)C=CC=C1 14 IZYQCDNLUPLXOO-UHFFFAOYSA-N 712 C14H12O3 228.247 3412 3.59 -3.25 131-57-7 46.53 0 oxybenzone 3056 " -INDIGO-08151712092D 17 18 0 0 0 0 0 0 0 0999 V2000 -0.7145 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 M END " f 12 1 1 0 0 1 3 NA 3 1 InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 COC1=CC(O)=C(C=C1)C(=O)C1=CC=CC=C1 13 2397 DXGLGDHPHMLXJC-UHFFFAOYSA-N OFM 714 C13H12N2O2 228.251 2043 1.6 -2.73 82571-53-7 55.12 0 ozagrel -grel " -INDIGO-08151712092D 17 18 0 0 0 0 0 0 0 0999 V2000 -1.6101 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8952 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3250 -2.8002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8952 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1803 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1587 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0587 -2.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1803 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5346 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3963 -2.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7121 -1.5220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5346 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2496 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9645 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6794 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3943 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6794 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 M END " f 9 1 3 0 0 1 4 NA 4 1 InChI=1S/C13H12N2O2/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15/h1-8,10H,9H2,(H,16,17)/b6-5+ OC(=O)\C=C\C1=CC=C(CN2C=CN=C2)C=C1 13 SHZKQBHERIJWAO-AATRIKPKSA-N 715 C15H16O2 228.291 1863 2.98 -5.07 42924-53-8 26.3 0 nabumetone 114 " -INDIGO-08151712092D 17 18 0 0 0 0 0 0 0 0999 V2000 1.4232 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -2.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5692 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -3.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -2.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4293 -1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4293 -3.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 -2.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -3.2191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5713 -2.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 M END " A butanone non-steroidal anti-inflammatory drug and cyclooxygenase-2 (COX2) inhibitor that is used in the management of pain associated with OSTEOARTHRITIS and RHEUMATOID ARTHRITIS. f 10 4 1 0 0 1 4 NA 2 0 InChI=1S/C15H16O2/c1-11(16)3-4-12-5-6-14-10-15(17-2)8-7-13(14)9-12/h5-10H,3-4H2,1-2H3 COC1=CC=C2C=C(CCC(C)=O)C=CC2=C1 12 87 BLXXJMDCKKHMKV-UHFFFAOYSA-N OFP 717 C15H20N2 228.339 1432 3.39 -4.26 63758-79-2 27.82 0 indalpine -pine " -INDIGO-08151712092D 17 19 0 0 0 0 0 0 0 0999 V2000 0.3560 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7840 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7840 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -0.7365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2121 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2141 -1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2121 -3.2100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2141 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 12 16 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 17 2 0 0 0 0 M END " selective 5-hydroxytryptamine uptake inhibitor; RN given refers to parent cpd f 8 7 0 0 0 0 3 NA 2 2 InChI=1S/C15H20N2/c1-2-4-15-14(3-1)13(11-17-15)6-5-12-7-9-16-10-8-12/h1-4,11-12,16-17H,5-10H2 C(CC1=CNC2=CC=CC=C12)C1CCNCC1 14 SADQVAVFGNTEOD-UHFFFAOYSA-N 718 C12H17ClO2 228.72 1158 2.37 -2.81 15687-18-0 40.46 0 fenpentadiol " -INDIGO-08151712092D 15 15 0 0 0 0 0 0 0 0999 V2000 0.3582 -1.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.1413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -0.9048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.3163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.1413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.9663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.1413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.3163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.1413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.3799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.9663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.3799 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 M END " t 6 6 0 0 1 0 3 NA 2 2 InChI=1S/C12H17ClO2/c1-11(2,14)8-12(3,15)9-4-6-10(13)7-5-9/h4-7,14-15H,8H2,1-3H3 CC(C)(O)CC(C)(O)C1=CC=C(Cl)C=C1 6 SNJDSTGQYRTZJT-UHFFFAOYSA-N 719 C6H2AgN3O7 335.964 3547 146-84-9 silver picrate f NA 720 C13H11NO3 229.235 2143 2.77 -3.12 133-11-9 72.55 0 fenamisal " -INDIGO-08151712092D 17 18 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -2.3869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4268 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4268 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4268 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 M END " f 12 0 1 0 0 1 3 NA 4 2 InChI=1S/C13H11NO3/c14-9-6-7-11(12(15)8-9)13(16)17-10-4-2-1-3-5-10/h1-8,15H,14H2 NC1=CC(O)=C(C=C1)C(=O)OC1=CC=CC=C1 14 DNVVZWSVACQWJE-UHFFFAOYSA-N OFM 721 C13H11NO3 229.235 2000 2.6 -2.75 526-18-1 69.56 0 osalmid -sal- " -INDIGO-08151712092D 17 18 0 0 0 0 0 0 0 0999 V2000 -1.0727 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -4.8620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 M END " f 12 0 1 0 0 1 2 NA 4 3 InChI=1S/C13H11NO3/c15-10-7-5-9(6-8-10)14-13(17)11-3-1-2-4-12(11)16/h1-8,15-16H,(H,14,17) OC1=CC=C(NC(=O)C2=C(O)C=CC=C2)C=C1 14 LGCMKPRGGJRYGM-UHFFFAOYSA-N 727 C6H8ClN7O 229.63 158 0.41 -2.57 2609-46-3 156.79 0 amiloride 5 " -INDIGO-08151712092D 15 15 0 0 0 0 0 0 0 0999 V2000 4.2868 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 7 15 1 0 0 0 0 M END " A pyrazine compound inhibiting SODIUM reabsorption through SODIUM CHANNELS in renal EPITHELIAL CELLS. This inhibition creates a negative potential in the luminal membranes of principal cells, located in the distal convoluted tubule and collecting duct. Negative potential reduces secretion of potassium and hydrogen ions. Amiloride is used in conjunction with DIURETICS to spare POTASSIUM loss. (From Gilman et al., Goodman and Gilman's The Pharmacological Basis of Therapeutics, 9th ed, p705) f 4 0 2 0 1 2 1 NA 8 5 InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15) NC(=N)NC(=O)C1=C(N)N=C(N)C(Cl)=N1 10 5 XSDQTOBWRPYKKA-UHFFFAOYSA-N OFP 722 C12H11N3O2 229.239 3255 2.84 -2.97 3460-67-1 67.49 0 furonazide " -INDIGO-08151712092D 17 18 0 0 0 0 0 0 0 0999 V2000 -1.1171 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4031 -2.3856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1171 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8311 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3110 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0991 -3.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4838 -1.8802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9298 -3.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1671 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 -3.2101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7390 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7390 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4551 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4551 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1671 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1671 -1.1478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 10 2 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 17 2 0 0 0 0 M END " f 9 1 2 0 0 2 3 NA 5 1 InChI=1S/C12H11N3O2/c1-9(11-3-2-8-17-11)14-15-12(16)10-4-6-13-7-5-10/h2-8H,1H3,(H,15,16)/b14-9+ C\C(=N/NC(=O)C1=CC=NC=C1)C1=CC=CO1 14 GNDPAVKYAUIVEB-NTEUORMPSA-N 723 C8H11N3O3S 229.25 1539 -1.46 -1.92 134678-17-4 88.15 0 lamivudine 109 -vudine " -INDIGO-08151712092D 15 16 0 0 0 0 0 0 0 0999 V2000 0.7145 6.7661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 5.9411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 5.5286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 4.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 4.2911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 4.2911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.4661 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3819 2.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 2.1965 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 2.1965 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1830 1.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1526 0.7754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 2.9812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 9 6 1 6 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 6 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 9 15 1 0 0 0 0 M END " A reverse transcriptase inhibitor and ZALCITABINE analog in which a sulfur atom replaces the 3' carbon of the pentose ring. It is used to treat HIV disease. f 0 4 4 0 0 2 2 NA 6 2 InChI=1S/C8H11N3O3S/c9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7+/m0/s1 NC1=NC(=O)N(C=C1)[C@@H]1CS[C@H](CO)O1 11 92 JTEGQNOMFQHVDC-NKWVEPMBSA-N OFP 881 C15H13FO2 244.265 1219 3.75 -3.99 5104-49-4 37.3 0 flurbiprofen 15 -profen " -INDIGO-08151712092D 18 19 0 0 0 0 0 0 0 0999 V2000 -1.8268 -2.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5413 -2.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5413 -3.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8268 -4.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1123 -3.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1123 -2.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3978 -2.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3166 -1.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3978 -1.6794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3166 -2.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0311 -2.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0311 -1.6794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1123 -1.2669 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7456 -1.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7456 -0.4419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4600 -1.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1745 -1.2670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4600 -2.5045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 8 12 2 0 0 0 0 9 7 2 0 0 0 0 7 10 1 0 0 0 0 9 13 1 0 0 0 0 14 12 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 M END " An anti-inflammatory analgesic and antipyretic of the phenylalkynoic acid series. It has been shown to reduce bone resorption in periodontal disease by inhibiting CARBONIC ANHYDRASE. t 12 2 1 0 1 1 3 NA 2 1 InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18) CC(C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1 13 14 SYTBZMRGLBWNTM-UHFFFAOYSA-N OFP 724 C15H19NO 229.323 3752 3.56 -3.63 13445-60-8 16.38 0 furfenorex -orex " -INDIGO-08151712092D 17 18 0 0 0 0 0 0 0 0999 V2000 0.6694 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6694 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3839 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -3.6235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3839 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3839 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0984 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7615 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0984 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8128 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4760 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8128 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7422 -4.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1291 -3.1199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5733 -4.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8128 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 17 2 0 0 0 0 M END " t 10 5 0 0 0 0 5 NA 2 0 InChI=1S/C15H19NO/c1-13(11-14-7-4-3-5-8-14)16(2)12-15-9-6-10-17-15/h3-10,13H,11-12H2,1-2H3 CC(CC1=CC=CC=C1)N(C)CC1=CC=CO1 11 DLGIIZAHQPTVCJ-UHFFFAOYSA-N 725 C15H19NO 229.323 2289 2.59 -3.35 54-80-8 32.26 0 pronetalol -alol " -INDIGO-08151712092D 17 18 0 0 0 0 0 0 0 0999 V2000 0.3522 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3624 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7836 -1.5624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0751 -1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3624 -2.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0751 -3.2210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2129 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 -2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 -2.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5003 -1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5003 -3.2210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2129 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2129 -2.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 13 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 17 2 0 0 0 0 M END " t 10 5 0 0 0 0 4 NA 2 2 InChI=1S/C15H19NO/c1-11(2)16-10-15(17)14-8-7-12-5-3-4-6-13(12)9-14/h3-9,11,15-17H,10H2,1-2H3 CC(C)NCC(O)C1=CC2=CC=CC=C2C=C1 11 HRSANNODOVBCST-UHFFFAOYSA-N 726 C2H4Cl3O4P 229.37 2735 -0.11 -1.47 306-52-5 66.76 0 triclofos " -INDIGO-08151712092D 10 9 0 0 0 0 0 0 0 0999 V2000 -0.3585 -1.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -1.4523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -1.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -1.8641 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -1.8641 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6596 -0.7374 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4851 -0.7374 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6596 -2.5790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.4523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4851 -2.5790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 M END " derivative 7 metabolic precursor of trichloroethanol; RN given refers to parent cpd; structure f 0 2 0 0 3 0 3 NA 4 2 InChI=1S/C2H4Cl3O4P/c3-2(4,5)1-9-10(6,7)8/h1H2,(H2,6,7,8) OP(O)(=O)OCC(Cl)(Cl)Cl 2 YYQRGCZGSFRBAM-UHFFFAOYSA-N OFM 738 C14H17NO2 231.295 1435 2 -3.13 60929-23-9 30.49 0 indeloxazine " -INDIGO-08151712092D 17 19 0 0 0 0 0 0 0 0999 V2000 -0.3562 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0747 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -6.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 15 2 0 0 0 0 12 17 1 0 0 0 0 13 17 1 0 0 0 0 14 16 2 0 0 0 0 M END " t 6 6 2 0 0 0 3 NA 3 1 InChI=1S/C14H17NO2/c1-3-11-4-2-6-14(13(11)5-1)17-10-12-9-15-7-8-16-12/h1-4,6,12,15H,5,7-10H2 C(OC1=CC=CC2=C1CC=C2)C1CNCCO1 14 MADRVGBADLFHMO-UHFFFAOYSA-N 4794 5015 218620-50-9 pegvisomant 10 is a genetically engineered analogue of human growth hormone that functions as a growth hormone-receptor antagonist; used to treat Acromegaly f NA 2 728 C9H9Cl2N3 230.09 704 1.73 -2.68 4205-90-7 36.42 0 clonidine 227 -onidine " -INDIGO-08151712092D 14 15 0 0 0 0 0 0 0 0999 V2000 3.4656 3.5277 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 3.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 3.5277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6091 3.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6091 2.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 1.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 1.0527 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 2.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 1.8777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 1.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1331 0.5678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8781 -0.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0531 -0.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7982 0.5678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 M END " An imidazoline sympatholytic agent that stimulates ALPHA-2 ADRENERGIC RECEPTORS and central IMIDAZOLINE RECEPTORS. It is commonly used in the management of HYPERTENSION. f 6 2 1 0 2 1 1 NA 3 2 InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14) ClC1=CC=CC(Cl)=C1NC1=NCCN1 12 156 GJSURZIOUXUGAL-UHFFFAOYSA-N OFP 729 C14H14O3 230.263 1883 2.82 -3.65 22204-53-1 46.53 0 naproxen 694 " -INDIGO-08151712092D 17 18 0 0 0 0 0 0 0 0999 V2000 1.7836 -1.5624 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4982 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7836 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2129 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 -2.7993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -2.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -3.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -2.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -3.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7836 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7836 -2.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -3.2191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2129 -2.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 6 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 M END " An anti-inflammatory agent with analgesic and antipyretic properties. Both the acid and its sodium salt are used in the treatment of rheumatoid arthritis and other rheumatic or musculoskeletal disorders, dysmenorrhea, and acute gout. f 10 3 1 0 0 1 3 NA 3 1 InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1 COC1=CC=C2C=C(C=CC2=C1)[C@H](C)C(O)=O 12 572 CMWTZPSULFXXJA-VIFPVBQESA-N OFP 730 C14H18N2O 230.311 2309 1.34 -1.4 479-92-5 23.55 0 propyphenazone 1 -azone " -INDIGO-08151712092D 17 18 0 0 0 0 0 0 0 0999 V2000 0.3992 -3.8344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0737 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1924 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9069 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4606 -1.8813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9069 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6214 -3.5703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1444 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4606 -1.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9069 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6234 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3358 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6214 -4.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9284 -2.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6234 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 M END " f 6 5 3 0 0 1 2 NA 3 0 InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3 CC(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1 12 1 PXWLVJLKJGVOKE-UHFFFAOYSA-N 731 C14H18N2O 230.311 1406 3.41 -3.11 50847-11-5 34.37 0 ibudilast -ast " -INDIGO-01021810582D 17 18 0 0 0 0 0 0 0 0999 V2000 -3.0643 -3.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7788 -3.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7788 -4.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0643 -4.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3498 -4.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3498 -3.7420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5652 -4.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0803 -4.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5652 -3.4871 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2553 -4.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1572 -3.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1572 -4.8690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3103 -5.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8624 -6.2196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5034 -5.7781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6074 -7.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6693 -6.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 5 7 2 0 0 0 0 6 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 7 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 M END " f 7 6 1 0 0 1 3 NA 3 0 InChI=1S/C14H18N2O/c1-9(2)13-12(14(17)10(3)4)11-7-5-6-8-16(11)15-13/h5-10H,1-4H3 CC(C)C(=O)C1=C2C=CC=CN2N=C1C(C)C 11 ZJVFLBOZORBYFE-UHFFFAOYSA-N 761 C14H19NO2 233.311 1767 2.56 -3.11 113-45-1 38.33 0 methylphenidate 306 " -INDIGO-08151712092D 18 19 0 0 0 0 0 0 0 0999 V2000 0.1691 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5454 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8835 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5454 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8835 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5454 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2619 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5959 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8835 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2598 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2619 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9743 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3124 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5959 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9743 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3124 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1690 -2.7995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 1 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 12 16 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 17 1 0 0 0 0 4 18 1 0 0 0 0 M END " A central nervous system stimulant used most commonly in the treatment of ATTENTION DEFICIT DISORDER in children and for NARCOLEPSY. Its mechanisms appear to be similar to those of DEXTROAMPHETAMINE. The d-isomer of this drug is referred to as DEXMETHYLPHENIDATE HYDROCHLORIDE. t 6 7 1 0 0 1 4 NA 3 1 InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3 COC(=O)C(C1CCCCN1)C1=CC=CC=C1 12 96 DUGOZIWVEXMGBE-UHFFFAOYSA-N OFP 732 C8H7ClN2O2S 230.67 854 1.2 -2.68 364-98-7 58.53 0 diazoxide 2 -tizide " -INDIGO-08151712092D 14 15 0 0 0 0 0 0 0 0999 V2000 -1.6353 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3497 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3497 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6353 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9208 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9208 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2063 1.0313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2063 -0.6188 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5081 -0.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5081 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0642 -0.6188 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2226 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7897 -1.2021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3770 -1.2021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 2 0 0 0 0 7 6 1 0 0 0 0 6 5 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 7 10 2 0 0 0 0 3 11 1 0 0 0 0 10 12 1 0 0 0 0 8 13 2 0 0 0 0 8 14 2 0 0 0 0 M END " A benzothiadiazine derivative that is a peripheral vasodilator used for hypertensive emergencies. It lacks diuretic effect, apparently because it lacks a sulfonamide group. f 6 1 1 0 1 1 0 NA 4 1 InChI=1S/C8H7ClN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-4H,1H3,(H,10,11) CC1=NC2=CC=C(Cl)C=C2S(=O)(=O)N1 13 2 GDLBFKVLRPITMI-UHFFFAOYSA-N OFP 733 C8H8Cl2N4 231.08 3952 2.98 -3.28 5051-62-7 74.26 0 guanabenz guan- " -INDIGO-08151712092D 14 14 0 0 0 0 0 0 0 0999 V2000 3.5724 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 13 14 1 0 0 0 0 M END " An alpha-2 selective adrenergic agonist used as an antihypertensive agent. f 6 0 2 0 2 2 2 NA 4 3 InChI=1S/C8H8Cl2N4/c9-6-2-1-3-7(10)5(6)4-13-14-8(11)12/h1-4H,(H4,11,12,14)/b13-4+ NC(=N)N\N=C\C1=C(Cl)C=CC=C1Cl 9 WDZVGELJXXEGPV-YIXHJXPBSA-N OFM 734 C7H9N3O4S 231.23 1735 -2.37 -2.25 13447-95-5 108.39 0 methaniazide " -INDIGO-08151712092D 15 15 0 0 0 0 0 0 0 0999 V2000 0.7140 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -3.2101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -2.3856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1441 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4281 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1441 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -2.3856 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 -1.1478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5554 -3.0996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7308 -3.0996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8582 -1.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 M END " f 5 1 1 0 0 1 4 NA 7 3 InChI=1S/C7H9N3O4S/c11-7(6-1-3-8-4-2-6)10-9-5-15(12,13)14/h1-4,9H,5H2,(H,10,11)(H,12,13,14) OS(=O)(=O)CNNC(=O)C1=CC=NC=C1 10 GQZQCROBCYNTMU-UHFFFAOYSA-N 735 C12H13N3O2 231.255 1490 0.99 -3.01 59-63-2 67.16 0 isocarboxazid 2 " -INDIGO-08151712092D 17 18 0 0 0 0 0 0 0 0999 V2000 -0.2804 -4.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2804 -3.6230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4339 -4.8614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9948 -4.8614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4339 -3.2116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2629 -5.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6498 -4.3558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4339 -2.3867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0940 -5.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3314 -4.8614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1483 -1.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5791 -6.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1483 -1.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8647 -2.3867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8647 -0.7369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5770 -1.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5770 -1.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 M END " An MAO inhibitor that is effective in the treatment of major depression, dysthymic disorder, and atypical depression. It also is useful in the treatment of panic disorder and the phobic disorders. (From AMA, Drug Evaluations Annual, 1994, p311) f 9 2 1 0 0 1 4 NA 5 2 InChI=1S/C12H13N3O2/c1-9-7-11(15-17-9)12(16)14-13-8-10-5-3-2-4-6-10/h2-7,13H,8H2,1H3,(H,14,16) CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1 13 2 XKFPYPQQHFEXRZ-UHFFFAOYSA-N OFP 762 C14H19NO2 233.311 836 2.56 -3.11 40431-64-9 38.33 0 dexmethylphenidate 95 " -INDIGO-08151712092D 18 19 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.9734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -2.3870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7144 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1311 -2.9703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 3 1 0 0 0 0 4 1 1 1 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 12 16 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 17 1 0 0 0 0 4 18 1 6 0 0 0 M END " A methylphenidate derivative, DOPAMINE UPTAKE INHIBITOR and CENTRAL NERVOUS SYSTEM STIMULANT that is used in the treatment of ATTENTION DEFICIT HYPERACTIVITY DISORDER. f 6 7 1 0 0 1 4 NA 3 1 InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3/t12-,13-/m1/s1 COC(=O)[C@@H]([C@H]1CCCCN1)C1=CC=CC=C1 12 23 DUGOZIWVEXMGBE-CHWSQXEVSA-N OFP 736 C12H16F3N 231.262 1150 3.3 -4.03 458-24-2 12.03 0 fenfluramine -orex " -INDIGO-08151712092D 16 16 0 0 0 0 0 0 0 0999 V2000 0.7149 -1.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -2.6896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -1.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -1.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -3.1034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -1.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -3.1034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -2.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -1.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -2.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8617 -1.8641 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5585 -0.7374 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7330 -0.7374 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 M END " A centrally active drug that apparently both blocks serotonin uptake and provokes transport-mediated serotonin release. t 6 6 0 0 3 0 5 NA 1 1 InChI=1S/C12H16F3N/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3 CCNC(C)CC1=CC(=CC=C1)C(F)(F)F 6 DBGIVFWFUFKIQN-UHFFFAOYSA-N ONP 737 C12H16F3N 231.262 832 3.3 -4.03 3239-44-9 12.03 0 dexfenfluramine -orex " -INDIGO-08151712092D 16 16 0 0 0 0 0 0 0 0999 V2000 0.7149 -1.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.8641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -1.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -2.6896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -1.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -1.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -3.1034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -1.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -3.1034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -2.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -1.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -2.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8617 -1.8641 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5585 -0.7374 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7330 -0.7374 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 6 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 M END " The S-isomer of FENFLURAMINE. It is a serotonin agonist and is used as an anorectic. Unlike fenfluramine, it does not possess any catecholamine agonist activity. f 6 6 0 0 3 0 5 NA 1 1 InChI=1S/C12H16F3N/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3/t9-/m0/s1 CCN[C@@H](C)CC1=CC(=CC=C1)C(F)(F)F 6 DBGIVFWFUFKIQN-VIFPVBQESA-N 739 C13H17N3O 231.299 171 1.03 -1.01 58-15-1 26.79 0 aminophenazone -azone " -INDIGO-08151712092D 17 18 0 0 0 0 0 0 0 0999 V2000 0.3992 -3.8344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0737 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1924 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9069 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4606 -1.8813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9069 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1444 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4606 -1.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9069 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6234 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9284 -2.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6234 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3970 -3.8224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2168 -3.7297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0674 -4.5787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 4 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 M END " A pyrazolone with analgesic, anti-inflammatory, and antipyretic properties but has risk of AGRANULOCYTOSIS. A breath test with 13C-labeled aminopyrine has been used as a non-invasive measure of CYTOCHROME P-450 metabolic activity in LIVER FUNCTION TESTS. f 6 4 3 0 0 1 2 NA 4 0 InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3 CN(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1 12 RMMXTBMQSGEXHJ-UHFFFAOYSA-N 740 C7H9N3O2S2 231.29 3567 0.49 -2.83 515-49-1 98.21 0 sulfathiourea sulfa- " -INDIGO-08151712092D 14 14 0 0 0 0 0 0 0 0999 V2000 0.3583 -1.5620 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 -0.8455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 -0.8455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -0.7370 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M END " f 6 0 1 0 0 1 1 NA 5 3 InChI=1S/C7H9N3O2S2/c8-5-1-3-6(4-2-5)14(11,12)10-7(9)13/h1-4H,8H2,(H3,9,10,13) NC(=S)NS(=O)(=O)C1=CC=C(N)C=C1 10 UEMLYRZWLVXWRU-UHFFFAOYSA-N 741 C15H21NO 231.339 1039 3.02 -2.35 72522-13-5 23.47 0 eptazocine -azocine " -INDIGO-08151712092D 18 20 0 0 0 0 0 0 0 0999 V2000 0.0184 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0184 -1.5620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6940 -1.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0184 -2.3931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7308 -1.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6940 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4084 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7308 -2.8087 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5313 -1.7094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0184 -3.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4084 -3.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1209 -1.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5313 -3.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0083 -2.3931 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1209 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8353 -1.5640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8333 -2.3931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7308 -3.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 8 4 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 18 1 1 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 14 17 1 0 0 0 0 M END " f 6 9 0 0 0 0 0 NA 2 1 InChI=1S/C15H21NO/c1-15-5-6-16(2)10-11(9-15)7-12-3-4-13(17)8-14(12)15/h3-4,8,11,17H,5-7,9-10H2,1-2H3/t11-,15-/m1/s1 CN1CC[C@]2(C)C[C@@H](CC3=CC=C(O)C=C23)C1 15 ZOWQTJXNFTWSCS-IAQYHMDHSA-N 763 C15H23NO 233.355 1706 3.71 -2.82 54340-58-8 23.47 0 meptazinol " -INDIGO-08151712092D 17 18 0 0 0 0 0 0 0 0999 V2000 1.0235 -2.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5846 -1.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2192 -2.3741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5851 -2.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5771 -1.6308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2192 -3.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2302 -2.0433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2192 -0.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9336 -3.6116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4953 -3.6116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9735 -2.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2302 -1.2183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5851 -0.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9336 -4.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4953 -4.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6481 -4.8491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2192 -4.8491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 12 13 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 17 1 0 0 0 0 M END " A narcotic antagonist with analgesic properties. It is used for the control of moderate to severe pain. t 6 9 0 0 0 0 2 NA 2 1 InChI=1S/C15H23NO/c1-3-15(9-4-5-10-16(2)12-15)13-7-6-8-14(17)11-13/h6-8,11,17H,3-5,9-10,12H2,1-2H3 CCC1(CCCCN(C)C1)C1=CC(O)=CC=C1 10 JLICHNCFTLFZJN-UHFFFAOYSA-N 766 C8H5F3N2OS 234.2 2382 3.23 -3.77 1744-22-5 48.14 0 riluzole 11 " -INDIGO-08151712092D 15 16 0 0 0 0 0 0 0 0999 V2000 2.8578 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.7370 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -0.7370 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5569 -1.8629 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7319 -1.8629 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 M END " The etiology and pathogenesis of amyotrophic lateral sclerosis (ALS) are not known, although a number of hypotheses have been advanced. One hypothesis is that motor neurons, made vulnerable through either genetic predisposition or environmental factors, are injured by glutamate. In some cases of familial ALS the enzyme superoxide dismutase has been found to be defective. The mode of action of riluzole is unknown. Its pharmacological properties include the following, some of which may be related to its effect: 1) an inhibitory effect on glutamate release, 2) inactivation of voltage-dependent sodium channels, and 3) ability to interfere with intracellular events that follow transmitter binding at excitatory amino acid receptors. Riluzole has also been shown, in a single study, to delay median time to death in a transgenic mouse model of ALS. These mice express human superoxide dismutase bearing one of the mutations found in one of the familial forms of human ALS. It is also neuroprotective in various in vivo experimental models of neuronal injury involving excitotoxic mechanisms. In in vitro tests, riluzole protected cultured rat motor neurons from the excitotoxic effects of glutamic acid and prevented the death of cortical neurons induced by anoxia. Due to its blockade of glutamatergic neurotransmission, riluzole also exhibits myorelaxant, sedative, and anticonvulsant properties. f 7 1 0 0 3 0 2 NA 3 1 InChI=1S/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13) NC1=NC2=C(S1)C=C(OC(F)(F)F)C=C2 10 11 FTALBRSUTCGOEG-UHFFFAOYSA-N OFP 743 C10H8N4O3 232.199 3796 1.01 -3.18 1614-20-6 110.76 0 nifurprazine nifur- " -INDIGO-08151712092D 17 18 0 0 0 0 0 0 0 0999 V2000 0.0450 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6690 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7590 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3831 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4424 -1.8802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9964 -3.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0950 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3831 -1.1478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0950 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 -3.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8111 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0950 -0.7365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8091 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8111 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8091 -1.1478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5231 -2.3855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5251 -0.7365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 11 14 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 M CHG 2 13 1 15 -1 M END " f 8 0 2 0 0 0 3 NA 7 1 InChI=1S/C10H8N4O3/c11-9-5-2-7(12-13-9)1-3-8-4-6-10(17-8)14(15)16/h1-6H,(H2,11,13)/b3-1+ NC1=CC=C(\C=C\C2=CC=C(O2)[N+]([O-])=O)N=N1 13 XDWLRMBWIWKFNC-HNQUOIGGSA-N 745 C12H12N2O3 232.239 2134 1.36 -2.93 50-06-6 75.27 0 phenobarbital 126 -barb- " -INDIGO-08151712092D 17 18 0 0 0 0 0 0 0 0999 V2000 -0.0980 -0.5558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2448 -1.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9592 -1.4570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6737 -1.0445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9592 -2.2820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2448 -2.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2448 -3.5195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5303 -2.2820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5303 -1.4570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1842 -1.0445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7751 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4929 0.3627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0232 0.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8357 0.8515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1178 0.0762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5875 -0.5558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 3 10 1 0 0 0 0 10 11 2 0 0 0 0 3 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 M END " A barbituric acid derivative that acts as a nonselective central nervous system depressant. It potentiates GAMMA-AMINOBUTYRIC ACID action on GABA-A RECEPTORS, and modulates chloride currents through receptor channels. It also inhibits glutamate induced depolarizations. f 6 3 3 0 0 3 2 NA 5 2 InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17) CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1 15 74 DDBREPKUVSBGFI-UHFFFAOYSA-N 746 C12H12N2O3 232.239 1875 1.02 -2 389-08-2 70.5 0 nalidixic acid -oxacin " -INDIGO-08151712092D 17 18 0 0 0 0 0 0 0 0999 V2000 0.3542 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -3.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -3.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -3.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7831 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -3.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -4.4607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7831 -3.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -1.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -3.2202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -4.4587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 M END " A synthetic 1,8-naphthyridine antimicrobial agent with a limited bacteriocidal spectrum. It is an inhibitor of the A subunit of bacterial DNA GYRASE. f 5 3 4 0 0 2 2 NA 5 1 InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17) CCN1C=C(C(O)=O)C(=O)C2=CC=C(C)N=C12 13 MHWLWQUZZRMNGJ-UHFFFAOYSA-N OFM 747 C11H12N4O2 232.243 2691 1.02 -3.49 14679-73-3 76.14 0 todralazine -dralazine " -INDIGO-08151712092D 17 18 0 0 0 0 0 0 0 0999 V2000 -0.7167 -1.1488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -0.7372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4314 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -2.3897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4273 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4314 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1440 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -3.2231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1419 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1440 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 13 1 0 0 0 0 12 16 1 0 0 0 0 14 17 2 0 0 0 0 15 17 1 0 0 0 0 M END " An antihypertensive agent with both central and peripheral action; it has some central nervous system depressant effects. f 8 2 1 0 0 1 4 NA 6 2 InChI=1S/C11H12N4O2/c1-2-17-11(16)15-14-10-9-6-4-3-5-8(9)7-12-13-10/h3-7H,2H2,1H3,(H,13,14)(H,15,16) CCOC(=O)NNC1=C2C=CC=CC2=CN=N1 14 WGZDBVOTUVNQFP-UHFFFAOYSA-N 748 C10H20N2O4 232.28 1644 1.31 -2.28 64-55-1 104.64 0 mebutamate -bamate " -INDIGO-08151712092D 16 15 0 0 0 0 0 0 0 0999 V2000 -0.0020 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7227 -4.4362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7227 -5.2612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4371 -5.6727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0082 -5.6727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 M END " f 0 8 2 0 0 2 8 NA 6 2 InChI=1S/C10H20N2O4/c1-4-7(2)10(3,5-15-8(11)13)6-16-9(12)14/h7H,4-6H2,1-3H3,(H2,11,13)(H2,12,14) CCC(C)C(C)(COC(N)=O)COC(N)=O 4 LEROTMJVBFSIMP-UHFFFAOYSA-N OFM 790 C15H12N2O 236.274 489 2.24 -3.19 298-46-4 46.33 0 carbamazepine 118 -zepine " -INDIGO-08151712092D 18 20 0 0 0 0 0 0 0 0999 V2000 -0.0020 -3.5738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7111 -3.9866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7152 -3.9866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -2.7503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7090 -2.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7131 -2.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7090 -1.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4201 -2.7503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7131 -1.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4242 -2.7503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4201 -1.0911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4128 -0.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1333 -2.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4242 -1.0911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4168 -0.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1353 -2.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1333 -1.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1353 -1.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 12 15 2 0 0 0 0 13 17 2 0 0 0 0 14 18 2 0 0 0 0 16 18 1 0 0 0 0 M END " A dibenzazepine that acts as a sodium channel blocker. It is used as an anticonvulsant for the treatment of grand mal and psychomotor or focal SEIZURES. It may also be used in the management of BIPOLAR DISORDER, and has analgesic properties. f 12 0 3 0 0 1 0 NA 3 1 InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18) NC(=O)N1C2=CC=CC=C2C=CC2=C1C=CC=C2 19 81 FFGPTBGBLSHEPO-UHFFFAOYSA-N OFP 749 C13H16N2O2 232.283 1828 1.98 -2.26 2210-63-1 49.41 0 mofebutazone -butazone " -INDIGO-08151712092D 17 18 0 0 0 0 0 0 0 0999 V2000 1.1143 -3.8367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6412 -3.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9075 -2.3885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1925 -3.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2540 -1.8825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6224 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9075 -3.5725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4302 -2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6224 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3393 -2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6224 -3.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2147 -2.1324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3393 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0522 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3373 -3.5725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0522 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0522 -3.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 13 16 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 M END " f 6 5 2 0 0 2 4 NA 4 1 InChI=1S/C13H16N2O2/c1-2-3-9-11-12(16)14-15(13(11)17)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3,(H,14,16) CCCCC1C(=O)NN(C1=O)C1=CC=CC=C1 13 REOJLIXKJWXUGB-UHFFFAOYSA-N 750 C13H16N2O2 232.283 1672 1.03 -3.21 73-31-4 54.12 0 melatonin 3 " -INDIGO-08151712092D 17 18 0 0 0 0 0 0 0 0999 V2000 1.0721 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -2.3855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0721 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2142 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0721 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7841 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.7365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9282 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2142 -1.1478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7841 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2142 -2.3855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9282 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 M END " A biogenic amine that is found in animals and plants. In mammals, melatonin is produced by the PINEAL GLAND. Its secretion increases in darkness and decreases during exposure to light. Melatonin is implicated in the regulation of SLEEP, mood, and REPRODUCTION. Melatonin is also an effective antioxidant. f 8 4 1 0 0 1 4 NA 4 2 InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) COC1=CC2=C(NC=C2CCNC(C)=O)C=C1 12 3 DRLFMBDRBRZALE-UHFFFAOYSA-N 751 C13H16N2O2 232.283 164 0.77 -2.8 125-84-8 72.19 0 aminoglutethimide " -INDIGO-08151712092D 17 18 0 0 0 0 0 0 0 0999 V2000 -0.3582 -3.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0789 -3.8712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0748 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0748 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0748 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -3.6235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 12 15 2 0 0 0 0 13 16 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 M END " An aromatase inhibitor that is used in the treatment of advanced BREAST CANCER. t 6 5 2 0 0 2 2 NA 4 2 InChI=1S/C13H16N2O2/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16,17) CCC1(CCC(=O)NC1=O)C1=CC=C(N)C=C1 14 ROBVIMPUHSLWNV-UHFFFAOYSA-N OFM 753 C14H20N2O 232.327 3512 1.64 -2.14 2210-77-7 32.34 0 pyrrocaine -caine " -INDIGO-08151712092D 17 18 0 0 0 0 0 0 0 0999 V2000 -0.3726 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3726 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3419 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0871 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3419 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3419 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0584 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0871 -4.4485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3726 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0584 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0584 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7708 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4340 -4.9541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7708 -4.9541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7708 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7001 -5.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5333 -5.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 10 15 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 16 17 1 0 0 0 0 M END " f 6 7 1 0 0 1 3 NA 3 1 InChI=1S/C14H20N2O/c1-11-6-5-7-12(2)14(11)15-13(17)10-16-8-3-4-9-16/h5-7H,3-4,8-10H2,1-2H3,(H,15,17) CC1=CC=CC(C)=C1NC(=O)CN1CCCC1 12 OYCGKECKIVYHTN-UHFFFAOYSA-N 764 C9H16ClN3O2 233.7 1596 2.75 -2.49 13010-47-4 61.77 0 lomustine 3 -mustine " -INDIGO-08151712092D 15 15 0 0 0 0 0 0 0 0999 V2000 -0.7145 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.3870 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 M END " An alkylating agent of value against both hematologic malignancies and solid tumors. f 0 8 1 0 1 1 4 NA 5 1 InChI=1S/C9H16ClN3O2/c10-6-7-13(12-15)9(14)11-8-4-2-1-3-5-8/h8H,1-7H2,(H,11,14) ClCCN(N=O)C(=O)NC1CCCCC1 9 1 GQYIWUVLTXOXAJ-UHFFFAOYSA-N OFP 754 C14H20N2O 232.327 3445 3.52 -3.29 24243-97-8 33.62 0 tymazoline " -INDIGO-08151712092D 17 18 0 0 0 0 0 0 0 0999 V2000 0.3112 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4033 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1177 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7708 -2.7063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3859 -3.9837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4545 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4545 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2170 -3.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4545 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0236 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4545 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 M END " f 6 7 1 0 0 1 4 NA 3 1 InChI=1S/C14H20N2O/c1-10(2)12-5-4-11(3)8-13(12)17-9-14-15-6-7-16-14/h4-5,8,10H,6-7,9H2,1-3H3,(H,15,16) CC(C)C1=C(OCC2=NCCN2)C=C(C)C=C1 11 QRORCRWSRPKEHR-UHFFFAOYSA-N 755 C3Cl3N3O3 232.4 3629 0.1 -3.86 87-90-1 60.93 0 symclosene " -INDIGO-08151712092D 12 12 0 0 0 0 0 0 0 0999 V2000 1.4289 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.5620 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.5620 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 10 12 1 0 0 0 0 M END " f 0 0 3 0 3 3 0 NA 6 0 InChI=1S/C3Cl3N3O3/c4-7-1(10)8(5)3(12)9(6)2(7)11 ClN1C(=O)N(Cl)C(=O)N(Cl)C1=O 9 YRIZYWQGELRKNT-UHFFFAOYSA-N 757 C9H7N5O3 233.187 77 -0.59 -3.27 114607-46-4 120.86 0 acitazanolast -ast " -INDIGO-08151712092D 17 18 0 0 0 0 0 0 0 0999 V2000 1.0230 -2.3855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7370 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3089 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4510 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7370 -1.1478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4051 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3089 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1671 -1.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4510 -3.2101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1191 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4051 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1191 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8331 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0991 -3.1569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4858 -1.8802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9298 -3.1569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1691 -2.3855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 17 2 0 0 0 0 M END " a leukotriene D4 antagonist f 7 0 2 0 0 2 3 NA 8 3 InChI=1S/C9H7N5O3/c15-8(9(16)17)10-6-3-1-2-5(4-6)7-11-13-14-12-7/h1-4H,(H,10,15)(H,16,17)(H,11,12,13,14) OC(=O)C(=O)NC1=CC=CC(=C1)C1=NN=NN1 14 VWQZJJZGISNFOE-UHFFFAOYSA-N 758 C8H11NO5S 233.24 2492 0.31 -0.68 68373-14-8 91.75 0 sulbactam 48 -bactam " -INDIGO-08151712092D 15 16 0 0 1 0 0 0 0 0999 V2000 2.5600 0.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9469 1.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5600 1.8968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4620 0.6773 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6773 0.9323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6773 1.7573 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1477 1.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1477 0.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7310 0.3489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4620 2.0122 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 2.8209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0692 2.5706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7169 -0.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1649 -0.7204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5239 -0.2788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 6 5 1 1 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 6 10 1 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 4 13 1 6 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M END " A beta-lactamase inhibitor with very weak antibacterial action. The compound prevents antibiotic destruction of beta-lactam antibiotics by inhibiting beta-lactamases, thus extending their spectrum activity. Combinations of sulbactam with beta-lactam antibiotics have been used successfully for the therapy of infections caused by organisms resistant to the antibiotic alone. f 0 6 2 0 0 2 1 NA 6 1 InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1 CC1(C)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O 12 28 FKENQMMABCRJMK-RITPCOANSA-N OFP 897 C16H23NO 245.366 3511 4.1 -3.08 3563-49-3 20.31 0 pyrovalerone " -INDIGO-08151712092D 18 19 0 0 0 0 0 0 0 0999 V2000 0.7850 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0701 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0701 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6448 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6448 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3618 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3618 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0746 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0746 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7895 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7859 -2.7997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4990 -1.5615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2531 -1.8962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8044 -1.2826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3912 -0.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5844 -0.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5008 -3.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5016 -4.0365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 11 17 1 0 0 0 0 17 18 1 0 0 0 0 M END " t 6 9 1 0 0 1 5 NA 2 0 InChI=1S/C16H23NO/c1-3-6-15(17-11-4-5-12-17)16(18)14-9-7-13(2)8-10-14/h7-10,15H,3-6,11-12H2,1-2H3 CCCC(N1CCCC1)C(=O)C1=CC=C(C)C=C1 11 SWUVZKWCOBGPTH-UHFFFAOYSA-N 759 C10H19NO5 233.264 3280 -1.19 -0.77 18679-90-8 106.86 0 hopantenic acid " -INDIGO-08151712092D 16 15 0 0 0 0 0 0 0 0999 V2000 -1.0734 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -1.5629 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3585 -1.5629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -2.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 1 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 M END " f 0 8 2 0 0 2 7 NA 6 4 InChI=1S/C10H19NO5/c1-10(2,6-12)8(15)9(16)11-5-3-4-7(13)14/h8,12,15H,3-6H2,1-2H3,(H,11,16)(H,13,14)/t8-/m0/s1 CC(C)(CO)[C@@H](O)C(=O)NCCCC(O)=O 3 SBBDHANTMHIRGW-QMMMGPOBSA-N 768 C12H14N2O3 234.255 3723 1.16 -1.94 76-68-6 75.27 0 cyclopentobarbital -barb- " -INDIGO-08151712092D 17 18 0 0 0 0 0 0 0 0999 V2000 -0.0471 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6653 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -2.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3737 -1.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -3.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -2.2355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7616 -2.2355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7616 -3.8855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -3.8855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -1.4105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3818 -2.6470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0011 -1.4637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4453 -2.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3818 -3.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8322 -1.4637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0984 -2.2355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0963 -3.8855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 9 14 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 2 0 0 0 0 15 16 1 0 0 0 0 M END " f 0 5 7 0 0 3 3 NA 5 2 InChI=1S/C12H14N2O3/c1-2-7-12(8-5-3-4-6-8)9(15)13-11(17)14-10(12)16/h2-3,5,8H,1,4,6-7H2,(H2,13,14,15,16,17) C=CCC1(C2CCC=C2)C(=O)NC(=O)NC1=O 15 XOVJAYNMQDTIJD-UHFFFAOYSA-N 769 C11H14N4O2 234.259 1029 2.35 -2.32 18694-40-1 62.06 0 epirizole " -INDIGO-08151712092D 17 18 0 0 0 0 0 0 0 0999 V2000 0.2455 -4.3926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4685 -3.9814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9595 -3.9814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7222 -3.2101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7902 -3.9814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0082 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4035 -2.7047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0562 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7058 -3.2101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0082 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 -2.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4219 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7058 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1359 -3.2101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4219 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7058 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8500 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 8 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 M END " 4-Methoxy-2-(5-methoxy-3-methylpyrazol-1-yl)-6-methylpyrimidine. A pyrimidinyl pyrazole with antipyretic, analgesic, and anti-inflammatory activity. f 7 4 0 0 0 0 3 NA 6 0 InChI=1S/C11H14N4O2/c1-7-5-9(16-3)13-11(12-7)15-10(17-4)6-8(2)14-15/h5-6H,1-4H3 COC1=CC(C)=NN1C1=NC(C)=CC(OC)=N1 11 RHAXSHUQNIEUEY-UHFFFAOYSA-N 770 C10H10N4OS 234.28 1746 1.16 -2.97 1910-68-5 70.72 0 metisazone -vir- " -INDIGO-08151712092D 16 17 0 0 0 0 0 0 0 0999 V2000 0.0061 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7185 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0061 -2.6469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4268 -1.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7104 -3.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7185 -3.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -0.7493 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4268 -1.9878 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7104 -3.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -2.6469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4330 -2.6469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7185 -3.8834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -4.2969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -3.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3020 -4.4669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -3.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 4 0 0 0 1 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 14 16 1 0 0 0 0 M END " An antiviral agent effective against pox viruses. f 6 1 3 0 0 3 1 NA 5 2 InChI=1S/C10H10N4OS/c1-14-7-5-3-2-4-6(7)8(9(14)15)12-13-10(11)16/h2-5H,1H3,(H3,11,13,16) CN1C(=O)C(=NNC(N)=S)C2=C1C=CC=C2 13 DLGSOJOOYHWROO-UHFFFAOYSA-N 781 C17H17N 235.33 265 4.14 -4.17 146-36-1 3.24 0 azapetine " -INDIGO-08151712092D 18 20 0 0 0 0 0 0 0 0999 V2000 0.9183 -4.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6321 -3.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2045 -3.9984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3458 -4.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5011 -3.2273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6258 -3.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5011 -2.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9224 -3.2273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2107 -1.9818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2128 -1.9818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9224 -2.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6341 -3.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2107 -1.1515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2128 -1.1515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6341 -1.9818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3479 -3.2273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5011 -0.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3479 -2.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 14 17 2 0 0 0 0 15 18 2 0 0 0 0 16 18 1 0 0 0 0 M END " f 12 3 2 0 0 0 2 NA 1 0 InChI=1S/C17H17N/c1-2-11-18-12-14-7-3-5-9-16(14)17-10-6-4-8-15(17)13-18/h2-10H,1,11-13H2 C=CCN1CC2=CC=CC=C2C2=C(C1)C=CC=C2 17 NYGHGTMKALXFIA-UHFFFAOYSA-N 771 C11H22O4 218.293 3364 1.88 -1.7 502-54-5 66.76 0 monoctanoin " -INDIGO-08151712092D 15 14 0 0 0 0 0 0 0 0999 V2000 -0.7170 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4319 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1468 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7129 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8617 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5766 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8617 -2.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2915 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5745 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2895 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 M END " dissolution agent for retained cholesterol bile duct stones; RN in Chemline for octanoic acid, ester with 1,2,3-propanetriol, MF unknown: 11140-04-8; RN for octanoic acid, 2,3-dihydroxypropyl ester (1-monooctanoin): 502-54-5; RN in 9th CI Form Index for (+-)-1-monooctanoin: 19670-49-6 f 0 10 1 0 0 1 10 NA 4 2 InChI=1S/C11H22O4/c1-2-3-4-5-6-7-11(14)15-9-10(13)8-12/h10,12-13H,2-9H2,1H3 CCCCCCCC(=O)OCC(O)CO 2 GHBFNMLVSPCDGN-UHFFFAOYSA-N OFM 772 C14H18O3 234.295 2480 3.21 -2.76 49763-96-4 38.69 0 stiripentol 4 " -INDIGO-08151712092D 17 18 0 0 0 0 0 0 0 0999 V2000 -2.4750 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1895 -1.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1895 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 -3.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7605 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7605 -1.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9740 -2.9362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4590 -2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9741 -1.6013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0461 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3316 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3829 -2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0973 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3829 -3.0938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8118 -2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0973 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8118 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 2 9 1 0 0 0 0 3 7 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 12 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 M END " In animal models, stiripentol antagonizes seizures induced by electric shock, pentetrazole and bicuculline. In rodent models, stiripentol appears to increase brain levels of gamma-aminobutyric acid (GABA) - the major inhibitory neurotransmitter in mammalian brain. This could occur by inhibition of synaptosomal uptake of GABA and/or inhibition of GABA transaminase. Stiripentol has also been shown to enhance GABAA receptor-mediated transmission in the immature rat hippocampus and increase the mean open-duration (but not the frequency) of GABAA receptor chloride channels by a barbiturate-like mechanism. Stiripentol potentiates the efficacy of other anticonvulsants, such as carbamazepine, sodium valproate, phenytoin, phenobarbital and many benzodiazepines, as the result of pharmacokinetic interactions. The second effect of stiripentol is mainly based on metabolic inhibition of several isoenzymes, in particular CYP450 3A4 and 2C19, involved in the hepatic metabolism of other anti-epileptic medicines. t 6 6 2 0 0 0 3 NA 3 1 InChI=1S/C14H18O3/c1-14(2,3)13(15)7-5-10-4-6-11-12(8-10)17-9-16-11/h4-8,13,15H,9H2,1-3H3 CC(C)(C)C(O)C=CC1=CC=C2OCOC2=C1 11 1 IBLNKMRFIPWSOY-UHFFFAOYSA-N ONP 773 C14H22N2O 234.343 3393 2.86 -2.33 13912-77-1 32.34 0 octacaine -caine " -INDIGO-08151712092D 17 17 0 0 0 0 0 0 0 0999 V2000 -0.7149 -0.7374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -2.6486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -3.0603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -3.0603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -2.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 8 4 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 M END " t 6 7 1 0 0 1 6 NA 3 1 InChI=1S/C14H22N2O/c1-4-16(5-2)12(3)11-14(17)15-13-9-7-6-8-10-13/h6-10,12H,4-5,11H2,1-3H3,(H,15,17) CCN(CC)C(C)CC(=O)NC1=CC=CC=C1 8 HKOURKRGAFKVFP-UHFFFAOYSA-N 774 C14H22N2O 234.343 1579 1.95 -2.6 137-58-6 32.34 0 lidocaine 809 -caine " -INDIGO-08151712092D 17 17 0 0 0 0 0 0 0 0999 V2000 1.0707 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 10 15 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 M END " A local anesthetic and cardiac depressant used as an antiarrhythmia agent. Its actions are more intense and its effects more prolonged than those of PROCAINE but its duration of action is shorter than that of BUPIVACAINE or PRILOCAINE. f 6 7 1 0 0 1 5 NA 3 1 InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) CCN(CC)CC(=O)NC1=C(C)C=CC=C1C 8 777 NNJVILVZKWQKPM-UHFFFAOYSA-N OFP 775 C15H26N2 234.387 2467 1.77 -2.4 90-39-1 6.48 0 sparteine " -INDIGO-08151712092D 21 24 0 0 0 0 0 0 0 0999 V2000 0.3563 -3.6491 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3563 -4.0648 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3563 -2.8157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -3.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 -3.6491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -4.8962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -2.4000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0689 -2.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 -2.8157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7815 -4.0648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 -5.3119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 -1.9843 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7815 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7815 -4.8962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7699 -1.6853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -1.5727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7699 -4.3637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -3.2395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 20 1 6 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 21 1 1 0 0 0 7 3 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 12 7 1 0 0 0 0 7 18 1 6 0 0 0 12 8 1 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 19 1 6 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 16 17 1 0 0 0 0 M END " A quinolizidine alkaloid isolated from several FABACEAE including LUPINUS; SPARTIUM; and CYTISUS. It has been used as an oxytocic and an anti-arrhythmia agent. It has also been of interest as an indicator of CYP2D6 genotype. f 0 15 0 0 0 0 0 NA 2 0 InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12-,13-,14-,15+/m0/s1 C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]2C1 18 SLRCCWJSBJZJBV-ZQDZILKHSA-N 776 C3H11NO7P2 235.069 2048 -4.32 -1.17 40391-99-9 161.31 1 pamidronic acid 8 -dronic acid " -INDIGO-08151712092D 13 12 0 0 0 0 0 0 0 0999 V2000 0.9134 -0.5598 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.9134 -1.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1989 -1.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6279 -1.7973 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.1989 -0.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5155 -1.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2300 -1.7973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6279 -2.6223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3423 -1.3848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3423 -2.2098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6279 -0.1473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1989 -0.1473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9134 0.2652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 2 0 0 0 0 M END " An aminobisphosphonate that inhibits BONE RESORPTION and is used for the treatment of osteolytic lesions, bone pain, and severe HYPERCALCEMIA associated with malignancies. f 0 3 0 0 0 0 4 NA 8 6 InChI=1S/C3H11NO7P2/c4-2-1-3(5,12(6,7)8)13(9,10)11/h5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11) NCCC(O)(P(O)(O)=O)P(O)(O)=O 2 3 WRUUGTRCQOWXEG-UHFFFAOYSA-N OFP 778 C7H9NO4S2 235.27 2569 -1.09 -2.27 124066-33-7 83.47 0 taurosteine -steine " -INDIGO-08151712092D 14 14 0 0 0 0 0 0 0 0999 V2000 -0.7620 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7620 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4769 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6678 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7453 -2.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1324 -1.4687 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3827 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5769 -2.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8145 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0976 -1.5629 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5114 -0.8460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6859 -0.8460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8125 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 M END " f 4 2 1 0 0 1 4 NA 5 2 InChI=1S/C7H9NO4S2/c9-7(6-2-1-4-13-6)8-3-5-14(10,11)12/h1-2,4H,3,5H2,(H,8,9)(H,10,11,12) OS(=O)(=O)CCNC(=O)C1=CC=CS1 9 JJXDGYJCYKWEAI-UHFFFAOYSA-N 779 C14H21NO2 235.327 3770 3.37 -3.35 495-70-5 38.33 0 meprylcaine -caine " -INDIGO-08151712092D 17 17 0 0 0 0 0 0 0 0999 V2000 -1.4289 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 M END " f 6 7 1 0 0 1 7 NA 3 1 InChI=1S/C14H21NO2/c1-4-10-15-14(2,3)11-17-13(16)12-8-6-5-7-9-12/h5-9,15H,4,10-11H2,1-3H3 CCCNC(C)(C)COC(=O)C1=CC=CC=C1 8 VXJABHHJLXLNMP-UHFFFAOYSA-N 780 C14H21NO2 235.327 206 3.43 -2.34 644-26-8 29.54 0 amylocaine -caine " -INDIGO-08151712092D 17 17 0 0 0 0 0 0 0 0999 V2000 -0.3583 -2.9663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.3799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -2.1413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.3799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -2.9663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -2.9663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -4.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7933 -3.3676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -2.5549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.3799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -4.6164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7933 -4.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 2 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 M END " t 6 7 1 0 0 1 6 NA 3 0 InChI=1S/C14H21NO2/c1-5-14(2,11-15(3)4)17-13(16)12-9-7-6-8-10-12/h6-10H,5,11H2,1-4H3 CCC(C)(CN(C)C)OC(=O)C1=CC=CC=C1 8 FDMBBCOBEAVDAO-UHFFFAOYSA-N 794 C10H12N4OS 236.29 2631 0.88 -3.67 104-06-3 79.51 0 thioacetazone " -INDIGO-08151712092D 16 16 0 0 0 0 0 0 0 0999 V2000 -2.1434 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9735 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 11 10 1 4 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 M END " A thiosemicarbazone that is used in association with other antimycobacterial agents in the initial and continuation phases of antituberculosis regimens. Thiacetazone containing regimens are less effective than the short-course regimen recommended by the International Union Against Tuberculosis and are used in some developing countries to reduce drug costs. (From Martindale, The Extra Pharmacopoeia, 30th ed, p217) f 6 1 3 0 0 3 3 NA 5 3 InChI=1S/C10H12N4OS/c1-7(15)13-9-4-2-8(3-5-9)6-12-14-10(11)16/h2-6H,1H3,(H,13,15)(H3,11,14,16) CC(=O)NC1=CC=C(C=NNC(N)=S)C=C1 10 SRVJKTDHMYAMHA-UHFFFAOYSA-N 782 C13H21N3O 235.331 2270 1.42 -1.89 51-06-9 58.36 0 procainamide 10 -cain- " -INDIGO-08151712092D 17 17 0 0 0 0 0 0 0 0999 V2000 -0.7140 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -1.1478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4281 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1400 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4281 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8561 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1400 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8561 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5701 -3.6213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5701 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 M END " A class Ia antiarrhythmic drug that is structurally-related to PROCAINE. f 6 6 1 0 0 1 6 NA 4 2 InChI=1S/C13H21N3O/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17) CCN(CC)CCNC(=O)C1=CC=C(N)C=C1 8 8 REQCZEXYDRLIBE-UHFFFAOYSA-N OFP 783 C14H18ClN 235.76 3817 4.04 -4.9 62510-56-9 12.03 0 picilorex -orex " -INDIGO-08151712092D 16 18 0 0 0 0 0 0 0 0999 V2000 0.1065 -2.6326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6080 -3.0461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6080 -3.8711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3204 -2.6326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3204 -4.2826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0369 -3.0461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0369 -3.8711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7513 -4.2826 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8605 -2.9673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4118 -2.3537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9986 -1.6396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1918 -1.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0329 -3.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3333 -0.8856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0002 -0.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2462 -0.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 9 13 1 0 0 0 0 11 14 1 0 0 0 0 15 16 1 0 0 0 0 14 15 1 0 0 0 0 16 14 1 0 0 0 0 M END " f 6 8 0 0 1 0 2 NA 1 1 InChI=1S/C14H18ClN/c1-9-13(8-14(16-9)11-2-3-11)10-4-6-12(15)7-5-10/h4-7,9,11,13-14,16H,2-3,8H2,1H3 CC1NC(CC1C1=CC=C(Cl)C=C1)C1CC1 13 PZJBWSQQDMRZHY-UHFFFAOYSA-N 784 C6H8N2O8 236.136 1505 -0.08 -2.4 87-33-2 128.56 0 isosorbide dinitrate 78 -nit- " -INDIGO-08151712092D 16 17 0 0 1 0 0 0 0 0999 V2000 -0.0473 -2.6631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2076 -1.8785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3444 -1.2654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0146 -1.7070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2695 -0.9224 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7846 -0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2695 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 0.1576 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8388 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3237 -0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8388 -0.9224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 -0.6674 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0937 1.1971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9007 1.3686 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1556 2.1533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4527 0.7556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 5 4 1 6 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 7 1 6 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 11 1 6 0 0 0 5 12 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 1 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 M CHG 4 1 -1 2 1 14 1 15 -1 M END " A vasodilator used in the treatment of ANGINA PECTORIS. Its actions are similar to NITROGLYCERIN but with a slower onset of action. f 0 6 0 0 0 0 4 NA 10 0 InChI=1S/C6H8N2O8/c9-7(10)15-3-1-13-6-4(16-8(11)12)2-14-5(3)6/h3-6H,1-2H2/t3-,4+,5-,6-/m1/s1 [O-][N+](=O)O[C@@H]1CO[C@@H]2[C@H](CO[C@H]12)O[N+]([O-])=O 13 37 MOYKHGMNXAOIAT-JGWLITMVSA-N OFP 787 C10H12N4O3 236.231 869 -1.12 -1.56 69655-05-6 88.74 0 didanosine 13 -vir- " -INDIGO-08151712092D 17 19 0 0 1 0 0 0 0 0999 V2000 -1.7643 3.1395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8505 2.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 1.8341 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3984 2.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0865 1.4216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 0.7541 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1831 1.0091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.1271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 6 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 6 8 1 6 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 11 16 1 0 0 0 0 16 17 2 0 0 0 0 M END " A dideoxynucleoside compound in which the 3'-hydroxy group on the sugar moiety has been replaced by a hydrogen. This modification prevents the formation of phosphodiester linkages which are needed for the completion of nucleic acid chains. Didanosine is a potent inhibitor of HIV replication, acting as a chain-terminator of viral DNA by binding to reverse transcriptase; ddI is then metabolized to dideoxyadenosine triphosphate, its putative active metabolite. f 3 5 2 0 0 2 2 NA 7 2 InChI=1S/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/t6-,7+/m0/s1 OC[C@@H]1CC[C@@H](O1)N1C=NC2=C1N=CNC2=O 15 5 BXZVVICBKDXVGW-NKWVEPMBSA-N OFM 788 C12H16N2O3 236.271 1369 1.63 -2.19 56-29-1 66.48 0 hexobarbital -barb- " -INDIGO-08151712092D 17 18 0 0 0 0 0 0 0 0999 V2000 0.0000 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -4.4464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 14 16 1 0 0 0 0 1 17 1 0 0 0 0 M END " A barbiturate that is effective as a hypnotic and sedative. t 0 7 5 0 0 3 1 NA 5 1 InChI=1S/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17) CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1 14 UYXAWHWODHRRMR-UHFFFAOYSA-N 5218 5314 1020748-57-5 moxetumomab pasudotox 1 -omab Moxetumomab pasudotox-tdfk is a CD22-directed cytotoxin. Moxetumomab pasudotox-tdfk binds CD22 on the cell surface of B-cells and is internalized. Moxetumomab pasudotox -tdfk internalization results in ADP-ribosylation of elongation factor 2, inhibition of protein synthesis, and apoptotic cell death. f NA 1 789 C12H16N2O3 236.271 750 1.87 -2.53 52-31-3 75.27 0 cyclobarbital -barb- " -INDIGO-08151712092D 17 18 0 0 0 0 0 0 0 0999 V2000 0.0000 -3.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7206 -3.8712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 8 13 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 15 17 1 0 0 0 0 M END " f 0 7 5 0 0 3 2 NA 5 2 InChI=1S/C12H16N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h6H,2-5,7H2,1H3,(H2,13,14,15,16,17) CCC1(C(=O)NC(=O)NC1=O)C1=CCCCC1 14 WTYGAUXICFETTC-UHFFFAOYSA-N 791 C5H8N4O3S2 236.26 1741 0.09 -2.13 554-57-4 105.19 0 methazolamide 15 " -INDIGO-08151712092D 14 14 0 0 0 0 0 0 0 0999 V2000 0.7955 0.6011 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5100 0.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5100 -0.6364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0811 -0.6364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0811 0.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2245 0.6011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6334 0.6011 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3479 0.1886 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9389 1.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9389 1.8386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6534 0.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0933 -1.2198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2168 1.1844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0500 1.1844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 3 12 1 0 0 0 0 7 13 2 0 0 0 0 7 14 2 0 0 0 0 M END " A carbonic anhydrase inhibitor that is used as a diuretic and in the treatment of glaucoma. f 0 2 3 0 0 3 1 NA 7 1 InChI=1S/C5H8N4O3S2/c1-3(10)7-4-9(2)8-5(13-4)14(6,11)12/h1-2H3,(H2,6,11,12) CN1N=C(SC1=NC(C)=O)S(N)(=O)=O 10 9 FLOSMHQXBMRNHR-UHFFFAOYSA-N OFP 792 C11H11CuN2NaO2S 321.82 3665 5965-40-2 64.52 allocupreide sodium f NA 793 C11H12N2O2S 236.29 2862 2.48 -3.64 111406-87-2 66.56 0 zileuton 5 " -INDIGO-08151712092D 16 17 0 0 0 0 0 0 0 0999 V2000 1.0706 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.7984 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 M END " an orally active inhibitor of 5-lipoxygenase, the enzyme that catalyzes the formation of leukotrienes from arachidonic acid t 8 2 1 0 0 1 2 NA 4 2 InChI=1S/C11H12N2O2S/c1-7(13(15)11(12)14)10-6-8-4-2-3-5-9(8)16-10/h2-7,15H,1H3,(H2,12,14) CC(N(O)C(N)=O)C1=CC2=C(S1)C=CC=C2 12 5 MWLSOWXNZPKENC-UHFFFAOYSA-N OFP 898 C16H23NO 245.366 3297 3.8 -3.13 99323-21-4 20.31 0 inaperisone " -INDIGO-08151712092D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.1845 -2.2782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5300 -2.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1845 -1.4532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8989 -2.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2444 -2.2782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5300 -3.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8989 -3.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6154 -2.2782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2444 -1.4532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6154 -3.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3278 -2.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5914 -0.9476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9282 -0.9476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3278 -3.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8575 -0.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6886 -0.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0423 -3.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7567 -3.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 M END " t 6 9 1 0 0 1 5 NA 2 0 InChI=1S/C16H23NO/c1-3-14-6-8-15(9-7-14)16(18)13(2)12-17-10-4-5-11-17/h6-9,13H,3-5,10-12H2,1-2H3 CCC1=CC=C(C=C1)C(=O)C(C)CN1CCCC1 11 VNFAARJCGSAROU-UHFFFAOYSA-N 795 C13H20N2O2 236.315 3053 2.34 -3.04 2090-89-3 64.35 0 butethamine " -INDIGO-08151712092D 17 17 0 0 0 0 0 0 0 0999 V2000 -1.0707 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 M END " f 6 6 1 0 0 1 7 NA 4 2 InChI=1S/C13H20N2O2/c1-10(2)9-15-7-8-17-13(16)11-3-5-12(14)6-4-11/h3-6,10,15H,7-9,14H2,1-2H3 CC(C)CNCCOC(=O)C1=CC=C(N)C=C1 8 WDICTQVBXKADBP-UHFFFAOYSA-N 796 C13H20N2O2 236.315 2271 2.54 -1.54 59-46-1 55.56 0 procaine -caine " -INDIGO-08151712092D 17 17 0 0 0 0 0 0 0 0999 V2000 -3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 11 17 1 0 0 0 0 M END " A local anesthetic of the ester type that has a slow onset and a short duration of action. It is mainly used for infiltration anesthesia, peripheral nerve block, and spinal block. (From Martindale, The Extra Pharmacopoeia, 30th ed, p1016). f 6 6 1 0 0 1 7 NA 4 1 InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3 CCN(CC)CCOC(=O)C1=CC=C(N)C=C1 8 MFDFERRIHVXMIY-UHFFFAOYSA-N OFM 797 C13H20N2O2 236.315 1568 1.14 -0.39 99291-25-5 46.94 0 levodropropizine " -INDIGO-08151712092D 17 18 0 0 0 0 0 0 0 0999 V2000 -1.0727 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.2120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3583 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 1 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 M END " f 6 7 0 0 0 0 4 NA 4 2 InChI=1S/C13H20N2O2/c16-11-13(17)10-14-6-8-15(9-7-14)12-4-2-1-3-5-12/h1-5,13,16-17H,6-11H2/t13-/m0/s1 OC[C@@H](O)CN1CCN(CC1)C1=CC=CC=C1 10 PTVWPYVOOKLBCG-ZDUSSCGKSA-N 798 C13H20N2O2 236.315 967 1.14 -0.39 17692-31-8 46.94 0 dropropizine " -INDIGO-08151712092D 17 18 0 0 0 0 0 0 0 0999 V2000 -1.0727 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 M END " t 6 7 0 0 0 0 4 NA 4 2 InChI=1S/C13H20N2O2/c16-11-13(17)10-14-6-8-15(9-7-14)12-4-2-1-3-5-12/h1-5,13,16-17H,6-11H2 OCC(O)CN1CCN(CC1)C1=CC=CC=C1 10 PTVWPYVOOKLBCG-UHFFFAOYSA-N 799 C5H8Cl3NO3 236.47 3701 1.91 -1.54 541-79-7 58.56 0 carbocloral " -INDIGO-08151712092D 12 11 0 0 0 0 0 0 0 0999 V2000 0.3575 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3575 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0724 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0744 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3575 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7873 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0724 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7893 -1.5630 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4862 -2.6896 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6606 -2.6896 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5022 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2171 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 M END " t 0 4 1 0 3 1 4 NA 4 2 InChI=1S/C5H8Cl3NO3/c1-2-12-4(11)9-3(10)5(6,7)8/h3,10H,2H2,1H3,(H,9,11) CCOC(=O)NC(O)C(Cl)(Cl)Cl 3 ITMSAWKLJVGBIT-UHFFFAOYSA-N 801 C7H13BrN2O2 237.097 504 1.62 -2.39 77-65-6 72.19 0 carbromal " -INDIGO-08151712092D 12 11 0 0 0 0 0 0 0 0999 V2000 -0.3561 -1.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3561 -2.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3581 -0.7368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0703 -0.7368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0703 -1.5615 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.3581 -3.0596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0703 -3.0596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0724 -1.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7866 -1.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0724 -2.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7866 -3.0596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0724 -1.8214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END " f 0 5 2 0 1 2 3 NA 4 2 InChI=1S/C7H13BrN2O2/c1-3-7(8,4-2)5(11)10-6(9)12/h3-4H2,1-2H3,(H3,9,10,11,12) CCC(Br)(CC)C(=O)NC(N)=O 4 OPNPQXLQERQBBV-UHFFFAOYSA-N 810 C8H6N4O5 238.159 1949 -0.47 -2.76 67-20-9 120.73 0 nitrofurantoin 142 nitro- " -INDIGO-08151712092D 17 18 0 0 0 0 0 0 0 0999 V2000 3.0328 -0.7239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3183 -1.1364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6039 -0.7239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3183 -1.9614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9858 -2.4463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7308 -3.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9058 -3.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6509 -2.4463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4209 -3.8983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7565 -4.6520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2715 -5.3195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5265 -6.1041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8590 -6.5890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8590 -7.4140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1916 -6.1041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4465 -5.3195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0384 -4.6520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 11 16 1 0 0 0 0 16 17 2 0 0 0 0 M CHG 2 1 -1 2 1 M END " A urinary anti-infective agent effective against most gram-positive and gram-negative organisms. Although sulfonamides and antibiotics are usually the agents of choice for urinary tract infections, nitrofurantoin is widely used for prophylaxis and long-term suppression. f 4 1 3 0 0 3 3 NA 9 1 InChI=1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14)/b9-3+ [O-][N+](=O)C1=CC=C(O1)\C=N\N1CC(=O)NC1=O 14 120 NXFQHRVNIOXGAQ-YCRREMRBSA-N OFP 803 C8H11N7S 237.29 145 0.59 -3.4 539-21-9 124.67 0 ambazone " -INDIGO-08151712092D 16 16 0 0 0 0 0 0 0 0999 V2000 -0.7145 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 9 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 M END " f 0 0 8 0 0 4 2 NA 7 5 InChI=1S/C8H11N7S/c9-7(10)14-12-5-1-3-6(4-2-5)13-15-8(11)16/h1-4H,(H4,9,10,14)(H3,11,15,16)/b12-5-,13-6+ NC(=N)NN=C1C=CC(C=C1)=NNC(N)=S 11 MLMFUKWWZIZRHX-UWRPRBHNSA-N 804 C13H19NO3 237.299 2820 1.56 -2.28 46817-91-8 39.72 0 viloxazine -ine " -INDIGO-08151712092D 17 18 0 0 0 0 0 0 0 0999 V2000 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 M END " A morpholine derivative used as an antidepressant. It is similar in action to IMIPRAMINE. The mechanism of action of viloxazine in the treatment of ADHD is unclear; however, it is thought to be through inhibiting the reuptake of norepinephrine. t 6 7 0 0 0 0 5 NA 4 1 InChI=1S/C13H19NO3/c1-2-15-12-5-3-4-6-13(12)17-10-11-9-14-7-8-16-11/h3-6,11,14H,2,7-10H2,1H3 CCOC1=CC=CC=C1OCC1CNCCO1 10 YWPHCCPCQOJSGZ-UHFFFAOYSA-N ONP 805 C14H23NO2 237.343 3479 3.22 -2.83 50650-76-5 40.54 0 piroctone " -INDIGO-08151712092D 17 17 0 0 0 0 0 0 0 0999 V2000 -0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 4.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 2.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 M END " 2(1H)-pyridinone, 1-hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)- combined with 2-aminoethanol; used to treat pityriasis; structure given in first source t 0 9 5 0 0 1 4 NA 3 1 InChI=1S/C14H23NO2/c1-10-6-12(15(17)13(16)8-10)7-11(2)9-14(3,4)5/h6,8,11,17H,7,9H2,1-5H3 CC(CC1=CC(C)=CC(=O)N1O)CC(C)(C)C 7 OIQJEQLSYJSNDS-UHFFFAOYSA-N 806 C17H19N 237.346 3741 4.07 -4.16 341-00-4 26.02 0 etifelmine " -INDIGO-08151712092D 18 19 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 13 17 2 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 16 18 1 0 0 0 0 M END " f 12 3 2 0 0 0 4 NA 1 1 InChI=1S/C17H19N/c1-2-14(13-18)17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12H,2,13,18H2,1H3 CCC(CN)=C(C1=CC=CC=C1)C1=CC=CC=C1 13 WNKCJOWTKXGERE-UHFFFAOYSA-N 931 C14H20N2O2 248.326 3477 3.23 -2.98 87-21-8 64.35 0 piridocaine -caine " -INDIGO-08151712092D 19 20 0 0 0 0 0 0 0 0999 V2000 1.0721 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -2.3855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 -1.1478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4980 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4980 -1.1478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2141 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4980 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2141 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4980 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -1.1478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2141 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4980 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2141 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -2.7973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 12 8 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 18 1 0 0 0 0 12 19 1 0 0 0 0 M END " t 6 7 1 0 0 1 5 NA 4 2 InChI=1S/C14H20N2O2/c15-13-7-2-1-6-12(13)14(17)18-10-8-11-5-3-4-9-16-11/h1-2,6-7,11,16H,3-5,8-10,15H2 NC1=C(C=CC=C1)C(=O)OCCC1CCCCN1 12 BMIJYAZXNZEMLI-UHFFFAOYSA-N 807 C13H16ClNO 237.73 1523 2.93 -3.71 6740-88-1 29.1 0 ketamine 19 " -INDIGO-08151712092D 16 17 0 0 0 0 0 0 0 0999 V2000 -0.3562 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -2.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -2.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.4084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -2.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -3.4720 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -2.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -0.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 M END " A cyclohexanone derivative used for induction of anesthesia. Its mechanism of action is not well understood, but ketamine can block NMDA receptors (RECEPTORS, N-METHYL-D-ASPARTATE) and may interact with sigma receptors. t 6 6 1 0 1 1 2 NA 2 1 InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3 CNC1(CCCCC1=O)C1=C(Cl)C=CC=C1 11 12 YQEZLKZALYSWHR-UHFFFAOYSA-N OFP 809 C10H8BrNO 238.084 2662 3.28 -2.9 7175-09-9 33.12 0 tilbroquinol -quine " -INDIGO-08151712092D 13 14 0 0 0 0 0 0 0 0999 V2000 -0.3563 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -1.5624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7836 -1.5645 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -3.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -3.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -4.0504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 8 9 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 M END " f 9 1 0 0 1 0 0 NA 2 1 InChI=1S/C10H8BrNO/c1-6-5-8(11)10(13)9-7(6)3-2-4-12-9/h2-5,13H,1H3 CC1=C2C=CC=NC2=C(O)C(Br)=C1 11 JMOVFFLYGIQXMM-UHFFFAOYSA-N 811 C10H8F2N4O 238.198 3534 0.51 -2.57 106308-44-5 73.8 0 rufinamide 4 " -INDIGO-08151712092D 17 18 0 0 0 0 0 0 0 0999 V2000 -2.7107 -2.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4252 -2.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4252 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7107 -4.0956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9962 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9962 -2.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2818 -2.4455 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7107 -4.9206 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2818 -4.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5673 -3.6830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1864 -4.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7384 -3.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3259 -2.6910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4811 -2.8626 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5589 -3.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0438 -2.8243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8944 -4.2454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 M END " The precise mechanism(s) by which rufinamide exerts its antiepileptic effect is unknown. The results of in vitro studies suggest that the principal mechanism of action of rufinamide is modulation of the activity of sodium channels and, in particular, prolongation of the inactive state of the channel. f 8 1 1 0 2 1 3 NA 5 1 InChI=1S/C10H8F2N4O/c11-7-2-1-3-8(12)6(7)4-16-5-9(10(13)17)14-15-16/h1-3,5H,4H2,(H2,13,17) NC(=O)C1=CN(CC2=C(F)C=CC=C2F)N=N1 12 2 POGQSBRIGCQNEG-UHFFFAOYSA-N OFP 814 C9H10N4O4 238.203 49 -0.66 -1.21 652-37-9 95.74 0 acefylline -fylline " -INDIGO-08151712092D 17 18 0 0 0 0 0 0 0 0999 V2000 1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -2.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 15 17 2 0 0 0 0 M END " Acefylline is a bronchodilator agent, relaxing brochial smooth muscle and opposing the effects of many broncho-constrictor mediators. Also, it relaxes smooth muscle in the urinary and biliary ways. f 3 3 3 0 0 3 2 NA 8 1 InChI=1S/C9H10N4O4/c1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15/h4H,3H2,1-2H3,(H,14,15) CN1C2=C(N(CC(O)=O)C=N2)C(=O)N(C)C1=O 13 HCYFGRCYSCXKNQ-UHFFFAOYSA-N 815 C12H14O5 238.239 649 1.02 -2.74 35703-32-3 75.99 0 cinametic acid " -INDIGO-08151712092D 17 17 0 0 0 0 0 0 0 0999 V2000 -1.4289 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 M END " used in liver function tests; relaxes sphincter of Oddi; regulates hepato-biliary function; structure f 6 3 3 0 0 1 6 NA 5 2 InChI=1S/C12H14O5/c1-16-11-8-9(3-5-12(14)15)2-4-10(11)17-7-6-13/h2-5,8,13H,6-7H2,1H3,(H,14,15)/b5-3+ COC1=C(OCCO)C=CC(\C=C\C(O)=O)=C1 8 YNUMZJCKFQVSRH-HWKANZROSA-N 816 C11H14N2O4 238.243 3387 1.99 -3.24 553-20-8 84.15 0 pronilide " -INDIGO-08151712092D 17 17 0 0 0 0 0 0 0 0999 V2000 -0.7145 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -4.4485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -5.2735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 M CHG 2 13 1 16 -1 M END " f 6 4 1 0 0 1 5 NA 6 1 InChI=1S/C11H14N2O4/c1-3-6-17-11-5-4-9(13(15)16)7-10(11)12-8(2)14/h4-5,7H,3,6H2,1-2H3,(H,12,14) CCCOC1=C(NC(C)=O)C=C(C=C1)[N+]([O-])=O 9 OPTZOXDYEFIPJZ-UHFFFAOYSA-N 817 C11H14N2O4 238.243 1140 0.5 -2.51 25451-15-4 104.64 0 felbamate 27 -bamate " -INDIGO-08151712092D 17 17 0 0 0 0 0 0 0 0999 V2000 -0.3583 -2.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.0585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.0585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -2.6470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -2.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.8835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.0585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.0585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -4.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.6470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.8835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.8835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 2 0 0 0 0 12 17 1 0 0 0 0 M END " A PEGylated phenylcarbamate derivative that acts as an antagonist of NMDA RECEPTORS. It is used as an anticonvulsant, primarily for the treatment of SEIZURES in severe refractory EPILEPSY. f 6 3 2 0 0 2 7 NA 6 2 InChI=1S/C11H14N2O4/c12-10(14)16-6-9(7-17-11(13)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,12,14)(H2,13,15) NC(=O)OCC(COC(N)=O)C1=CC=CC=C1 10 15 WKGXYQFOCVYPAC-UHFFFAOYSA-N OFP 4808 5028 1276027-63-4 sebelipase alfa 1 -ase a recombinant form of human lysosomal acid lipase (rhLAL) f NA 1 4801 5021 agalsidase alfa -ase genetically engineered, glycosylated human alpha-galactosidase isoenzyme A used in treatment of Fabry disease f NA 4795 5016 1245916-14-6 alirocumab 6 -umab antibody to PCSK9 to manage LDL cholesterol f NA 2 829 C13H21NO3 239.315 1491 0.99 -1.88 530-08-5 72.72 0 isoetarine -terol " -INDIGO-08151712092D 17 17 0 0 0 0 0 0 0 0999 V2000 0.3562 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -2.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 2 0 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 M END " Adrenergic beta-2 agonist used as bronchodilator for emphysema, bronchitis and asthma. f 6 7 0 0 0 0 5 NA 4 4 InChI=1S/C13H21NO3/c1-4-10(14-8(2)3)13(17)9-5-6-11(15)12(16)7-9/h5-8,10,13-17H,4H2,1-3H3 CCC(NC(C)C)C(O)C1=CC(O)=C(O)C=C1 6 HUYWAWARQUIQLE-UHFFFAOYSA-N OFM 830 C13H21NO3 239.315 105 0.06 -2.05 18559-94-9 72.72 0 salbutamol 159 -terol " -INDIGO-08151712092D 17 17 0 0 0 0 0 0 0 0999 V2000 0.3564 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.5630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5011 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5011 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -3.2140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 10 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 M END " A short-acting beta-2 adrenergic agonist that is primarily used as a bronchodilator agent to treat ASTHMA. Albuterol is prepared as a racemic mixture of R(-) and S(+) stereoisomers. The stereospecific preparation of R(-) isomer of albuterol is referred to as levalbuterol. t 6 7 0 0 0 0 5 NA 4 4 InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 CC(C)(C)NCC(O)C1=CC(CO)=C(O)C=C1 6 142 NDAUXUAQIAJITI-UHFFFAOYSA-N OFP 820 C12H18N2O3 238.287 3792 2.03 -2.42 561-83-1 75.27 0 nealbarbital -barb- " -INDIGO-08151712092D 17 17 0 0 0 0 0 0 0 0999 V2000 -0.7161 -1.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4301 -2.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1441 -1.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4301 -3.0771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1441 -2.5533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -1.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7161 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7161 -3.3778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -3.3778 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -0.9043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 -2.1421 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4301 -1.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 -2.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -3.3778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 12 16 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 M END " f 0 7 5 0 0 3 4 NA 5 2 InChI=1S/C12H18N2O3/c1-5-6-12(7-11(2,3)4)8(15)13-10(17)14-9(12)16/h5H,1,6-7H2,2-4H3,(H2,13,14,15,16,17) CC(C)(C)CC1(CC=C)C(=O)NC(=O)NC1=O 10 YHKPTICJRUESOY-UHFFFAOYSA-N 821 C12H18N2O3 238.287 2428 2.16 -2.29 76-73-3 75.27 0 secobarbital 1 -barb- " -INDIGO-08151712092D 17 17 0 0 0 0 0 0 0 0999 V2000 -0.0061 -3.4645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7181 -3.8778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7079 -3.8778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -1.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4322 -3.4645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7181 -2.3801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -1.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7099 -2.3801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1400 -3.8880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4322 -1.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7202 -0.7311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7099 -0.7311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7099 -3.2047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4219 -1.9669 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1400 -2.3924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4219 -1.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1380 -0.7311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 10 15 2 0 0 0 0 12 16 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 M END " A barbiturate that is used as a sedative. Secobarbital is reported to have no anti-anxiety activity. t 0 7 5 0 0 3 5 NA 5 2 InChI=1S/C12H18N2O3/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17) CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O 10 1 KQPKPCNLIDLUMF-UHFFFAOYSA-N OFM 822 C16H18N2 238.334 1958 2.37 -2.87 24526-64-5 29.26 0 nomifensine -fensine " -INDIGO-08151712092D 18 20 0 0 0 0 0 0 0 0999 V2000 1.0689 -5.7009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -4.8757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 -4.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -4.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 -3.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -4.8757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -3.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -3.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -3.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 -4.4600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 -3.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -2.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7836 -4.8736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 8 5 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 M END " An isoquinoline derivative that prevents dopamine reuptake into synaptosomes. The maleate was formerly used in the treatment of depression. It was withdrawn worldwide in 1986 due to the risk of acute hemolytic anemia with intravascular hemolysis resulting from its use. In some cases, renal failure also developed. (From Martindale, The Extra Pharmacopoeia, 30th ed, p266) t 12 4 0 0 0 0 1 NA 2 1 InChI=1S/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3 CN1CC(C2=CC=CC=C2)C2=CC=CC(N)=C2C1 16 XXPANQJNYNUNES-UHFFFAOYSA-N 823 C16H18N2 238.334 1719 3.69 -3.2 21730-16-5 15.27 0 metapramine -pramine " -INDIGO-08151712092D 18 20 0 0 0 0 0 0 0 0999 V2000 1.1303 -0.7372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8450 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4136 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -1.9228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4177 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -2.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -1.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7146 -1.9228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -3.1698 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -3.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -1.9228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7146 -2.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4272 -1.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -3.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -2.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4272 -3.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1398 -1.9228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1398 -2.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 M END " t 12 4 0 0 0 0 1 NA 2 1 InChI=1S/C16H18N2/c1-17-14-11-12-7-3-5-9-15(12)18(2)16-10-6-4-8-13(14)16/h3-10,14,17H,11H2,1-2H3 CNC1CC2=C(C=CC=C2)N(C)C2=CC=CC=C12 16 YXVZOBVWVRFPTE-UHFFFAOYSA-N 824 C11H10FNO2S 239.26 1182 -0.75 -1.52 76568-02-0 37.38 0 flosequinan " -INDIGO-08151712092D 16 17 0 0 0 0 0 0 0 0999 V2000 0.3543 -4.0504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -3.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -3.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -3.2211 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -1.5624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7836 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4983 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -4.0464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7836 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4983 -1.5645 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 2 0 0 0 0 8 9 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 15 2 0 0 0 0 15 16 1 0 0 0 0 M END " f 6 2 3 0 1 1 1 NA 3 0 InChI=1S/C11H10FNO2S/c1-13-6-10(16(2)15)11(14)8-4-3-7(12)5-9(8)13/h3-6H,1-2H3 CN1C=C(C(=O)C2=CC=C(F)C=C12)S(C)=O 13 UYGONJYYUKVHDD-UHFFFAOYSA-N 4810 5030 420784-05-0 alglucosidase alfa 1 -ase Defects in the gene for this protein cause glycogen storage disease II, also known as Pompe disease, RefSeq NM_000152 f NA 1 4811 5031 1159266-37-1 mogamulizumab 1 -zumab a defucosylated humanized anti-CCR4 antibody under phase I clinical trials (2010) f NA 1 831 C17H21N 239.362 329 4.38 -4.01 156-08-1 3.24 0 benzphetamine 16 " -INDIGO-08151712092D 18 19 0 0 0 0 0 0 0 0999 V2000 0.7144 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 1 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 M END " A sympathomimetic agent with properties similar to DEXTROAMPHETAMINE. It is used in the treatment of obesity. (From Martindale, The Extra Pharmacopoeia, 30th ed, p1222) f 12 5 0 0 0 0 5 NA 1 0 InChI=1S/C17H21N/c1-15(13-16-9-5-3-6-10-16)18(2)14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3/t15-/m0/s1 C[C@@H](CC1=CC=CC=C1)N(C)CC1=CC=CC=C1 12 14 YXKTVDFXDRQTKV-HNNXBMFYSA-N OFP 825 C11H17N3O3 239.275 1002 0.09 -1.58 38957-41-4 54.37 0 emorfazone " -INDIGO-08151712092D 17 18 0 0 0 0 0 0 0 0999 V2000 0.7145 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 16 17 1 0 0 0 0 M END " f 0 7 4 0 0 2 3 NA 6 0 InChI=1S/C11H17N3O3/c1-3-17-10-9(8-12-13(2)11(10)15)14-4-6-16-7-5-14/h8H,3-7H2,1-2H3 CCOC1=C(C=NN(C)C1=O)N1CCOCC1 11 URJQOOISAKEBKW-UHFFFAOYSA-N 826 C13H21NO3 239.315 3981 1.32 -2.15 77164-20-6 50.72 0 levomoprolol -olol " -INDIGO-08151712092D 17 17 0 0 0 0 0 0 0 0999 V2000 -1.0721 -1.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.9723 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4981 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.1478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4981 -1.1478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2141 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4981 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7840 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2121 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2141 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2141 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 1 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 M END " f 6 7 0 0 0 0 7 NA 4 2 InChI=1S/C13H21NO3/c1-10(2)14-8-11(15)9-17-13-7-5-4-6-12(13)16-3/h4-7,10-11,14-15H,8-9H2,1-3H3/t11-/m0/s1 COC1=C(OC[C@@H](O)CNC(C)C)C=CC=C1 6 LFTFGCDECFPSQD-NSHDSACASA-N 827 C13H21NO3 239.315 1839 1.32 -2.15 5741-22-0 50.72 0 moprolol -olol " -INDIGO-08151712092D 17 17 0 0 0 0 0 0 0 0999 V2000 -1.0721 -1.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4981 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.1478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4981 -1.1478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2141 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4981 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7840 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2121 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2141 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2141 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 M END " (-)-moprolol is beta-blocker & anti-hypertensive agent; (+)-moprolol is inactive; SD 1601 refers to HCl; RN given refers to parent cpd without isomeric designation; structure in Negwer, 5th ed, #6316 t 6 7 0 0 0 0 7 NA 4 2 InChI=1S/C13H21NO3/c1-10(2)14-8-11(15)9-17-13-7-5-4-6-12(13)16-3/h4-7,10-11,14-15H,8-9H2,1-3H3 COC1=C(OCC(O)CNC(C)C)C=CC=C1 6 LFTFGCDECFPSQD-UHFFFAOYSA-N 828 C13H21NO3 239.315 1575 0.06 -2.05 34391-04-3 72.72 0 levosalbutamol 49 -terol " -INDIGO-08151712092D 17 17 0 0 0 0 0 0 0 0999 V2000 0.3564 -1.5630 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0713 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.5630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5011 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5011 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -3.2140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 1 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 10 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 M END " The R-isomer of albuterol. f 6 7 0 0 0 0 5 NA 4 4 InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3/t12-/m0/s1 CC(C)(C)NC[C@H](O)C1=CC(CO)=C(O)C=C1 6 26 NDAUXUAQIAJITI-LBPRGKRZSA-N OFP 840 C14H16N4 240.31 1429 3.24 -2.99 99011-02-6 56.73 0 imiquimod 16 -imod " -INDIGO-08151712092D 18 20 0 0 0 0 0 0 0 0999 V2000 -0.7165 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -4.0370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -4.0370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -5.2735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 15 18 2 0 0 0 0 16 18 1 0 0 0 0 M END " A topically-applied aminoquinoline immune modulator that induces interferon production. It is used in the treatment of external genital and perianal warts, superficial CARCINOMA, BASAL CELL; and ACTINIC KERATOSIS. f 10 4 0 0 0 0 2 NA 4 1 InChI=1S/C14H16N4/c1-9(2)7-18-8-16-12-13(18)10-5-3-4-6-11(10)17-14(12)15/h3-6,8-9H,7H2,1-2H3,(H2,15,17) CC(C)CN1C=NC2=C(N)N=C3C=CC=CC3=C12 15 14 DOUYETYNHWVLEO-UHFFFAOYSA-N OFP 832 C13H18ClNO 239.74 435 3.21 -3.54 34911-55-2 29.1 0 bupropion 384 -orex " -INDIGO-08151712092D 16 16 0 0 0 0 0 0 0 0999 V2000 0.3583 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.5620 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 11 16 1 0 0 0 0 M END " A propiophenone-derived antidepressant and antismoking agent that inhibits the uptake of DOPAMINE. t 6 6 1 0 1 1 4 NA 2 1 InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3 CC(NC(C)(C)C)C(=O)C1=CC(Cl)=CC=C1 7 288 SNPPWIUOZRMYNY-UHFFFAOYSA-N OFP 841 C14H16N4 240.31 421 2.7 -3.68 36798-79-5 49.11 0 budralazine -dralazine " -INDIGO-08151712092D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.7167 -1.1488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -0.7372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4314 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -2.3897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4273 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4314 -3.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1440 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -3.2211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1420 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -3.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1440 -3.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1420 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -3.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 4 0 0 0 1 3 2 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 4 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 11 13 2 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 15 18 2 0 0 0 0 M END " f 6 3 5 0 0 3 2 NA 4 1 InChI=1S/C14H16N4/c1-10(2)8-11(3)16-18-14-13-7-5-4-6-12(13)9-15-17-14/h4-9H,1-3H3,(H,17,18) CC(C)=CC(C)=NN=C1NN=CC2=CC=CC=C12 14 DQGFCLJXYFXXIJ-UHFFFAOYSA-N 833 C14H8O4 240.214 3125 3.68 -2.9 117-10-2 74.6 0 dantron " -INDIGO-08151712092D 18 20 0 0 0 0 0 0 0 0999 V2000 0.0020 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 7 9 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 2 0 0 0 0 10 17 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 15 18 2 0 0 0 0 M END " mild purgative anthraquinone derivative chemically related to emodin, the active principle of cascara and other naturally occurring products such as senna, aloes and rhubarb, it acts on the nerve endings of the myenteric plexus and stimulates the muscles of the large intestine f 12 0 2 0 0 2 0 NA 4 2 InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16/h1-6,15-16H OC1=CC=CC2=C1C(=O)C1=C(O)C=CC=C1C2=O 18 QBPFLULOKWLNNW-UHFFFAOYSA-N 834 C15H9FO2 240.233 1194 2.95 -3.64 957-56-2 34.14 0 fluindione " -INDIGO-08151712092D 18 20 0 0 0 0 0 0 0 0999 V2000 0.5834 -3.7934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -0.7370 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 M END " f 12 1 2 0 1 2 1 NA 2 0 InChI=1S/C15H9FO2/c16-10-7-5-9(6-8-10)13-14(17)11-3-1-2-4-12(11)15(13)18/h1-8,13H FC1=CC=C(C=C1)C1C(=O)C2=C(C=CC=C2)C1=O 18 NASXCEITKQITLD-UHFFFAOYSA-N 835 C16H16O2 240.302 3656 4.14 -4.24 959-10-4 37.3 0 xenbucin " -INDIGO-08151712092D 18 19 0 0 0 0 0 0 0 0999 V2000 1.6668 -2.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3813 -2.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9524 -2.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0957 -2.0203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9524 -3.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2359 -2.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2359 -3.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4765 -2.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4765 -3.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1930 -3.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1930 -4.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9075 -3.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9075 -4.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6219 -3.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6219 -4.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6668 -1.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3813 -0.7828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3813 -3.2568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 1 16 1 0 0 0 0 16 17 1 0 0 0 0 2 18 2 0 0 0 0 M END " t 12 3 1 0 0 1 4 NA 2 1 InChI=1S/C16H16O2/c1-2-15(16(17)18)14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-11,15H,2H2,1H3,(H,17,18) CCC(C(O)=O)C1=CC=C(C=C1)C1=CC=CC=C1 13 IYEPZNKOJZOGJG-UHFFFAOYSA-N 836 C12H20N2O3 240.303 3840 2.64 -2.68 76-23-3 75.27 0 tetrabarbital -barb- " -INDIGO-08151712092D 17 17 0 0 0 0 0 0 0 0999 V2000 -0.0061 -1.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7181 -0.7468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7079 -0.7468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -2.6576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4321 -1.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4219 -1.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7181 -2.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -3.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7099 -2.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1400 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4321 -2.6576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7202 -3.8934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7099 -3.8934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7099 -1.4199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4219 -2.6576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4219 -3.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1380 -3.8934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 13 16 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 M END " t 0 9 3 0 0 3 5 NA 5 2 InChI=1S/C12H20N2O3/c1-4-7-8(5-2)12(6-3)9(15)13-11(17)14-10(12)16/h8H,4-7H2,1-3H3,(H2,13,14,15,16,17) CCCC(CC)C1(CC)C(=O)NC(=O)NC1=O 9 ZLUNGGZJSQDFPH-UHFFFAOYSA-N 4814 5034 9009-65-8 protamine sulfate 2 A group of simple proteins that yield basic amino acids on hydrolysis and that occur combined with nucleic acid in the sperm of fish. Protamines contain very few kinds of amino acids. Protamine sulfate combines with heparin to form a stable inactive complex; it is used to neutralize the anticoagulant action of heparin in the treatment of heparin overdose. (From Merck Index, 11th ed; Martindale, The Extra Pharmacopoeia, 30th ed, p692) f NA 2 838 C12H20N2O3 240.303 2199 -0.03 -1.59 38677-81-5 85.61 0 pirbuterol -buterol " -INDIGO-08151712092D 17 17 0 0 0 0 0 0 0 0999 V2000 -0.0020 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.6235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 M END " t 5 7 0 0 0 0 5 NA 5 4 InChI=1S/C12H20N2O3/c1-12(2,3)13-6-11(17)8-4-5-10(16)9(7-15)14-8/h4-5,11,13,15-17H,6-7H2,1-3H3 CC(C)(C)NCC(O)C1=CC=C(O)C(CO)=N1 6 VQDBNKDJNJQRDG-UHFFFAOYSA-N OFM 869 C20H26N2O12 486.43 2203 24340-35-0 120.11 piridoxilate conjugation product of glyoxylic acid & pyridoxine; may be physiological regulator of cell respiration f NA 4688 4916 862111-32-8 aflibercept 3 -bercept has antiangiogenic activity; consists of the second and third Ig domains of VEGFR1 and VEGFR2, respectively, fusion to the Fc region of IgG1; putative antineoplastic agent that binds all VEGF-A isoforms; possible medicine for eye disorders f NA 2 842 C11H16N2O2S 240.32 3054 2.5 -3.32 468-65-5 58.2 0 buthalital -barb- " -INDIGO-08151712092D 16 16 0 0 0 0 0 0 0 0999 V2000 -0.7161 -1.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4301 -2.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1441 -1.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4301 -2.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -1.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7161 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7161 -3.3778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -3.3778 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -0.9043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 -2.1421 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4301 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 -2.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -3.3778 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 11 15 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 M END " f 0 6 5 0 0 3 4 NA 4 2 InChI=1S/C11H16N2O2S/c1-4-5-11(6-7(2)3)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16) CC(C)CC1(CC=C)C(=O)NC(=S)NC1=O 10 QHJOIAXHOQIPJT-UHFFFAOYSA-N 843 C13H24N2O2 240.347 743 1.43 -1.47 633-47-6 40.62 0 cropropamide -pamide " -INDIGO-08151712092D 17 16 0 0 0 0 0 0 0 0999 V2000 -3.2411 -3.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5266 -3.2116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8121 -3.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0977 -3.2116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3832 -3.6241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0977 -2.3866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3313 -3.2116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3832 -4.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3313 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0458 -4.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0458 -3.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3313 -2.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0458 -1.9741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3832 -1.9741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0458 -1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7602 -2.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7602 -3.2116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 7 5 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 11 17 1 0 0 0 0 M END " component of prethcamide; same pharmacological activity as prethacamide; RN given refers to cpd without isomeric designation; structure t 0 9 4 0 0 2 6 NA 4 0 InChI=1S/C13H24N2O2/c1-6-9-12(16)15(10-7-2)11(8-3)13(17)14(4)5/h6,9,11H,7-8,10H2,1-5H3/b9-6+ CCCN(C(CC)C(=O)N(C)C)C(=O)\C=C\C 5 CYZWCBZIBJLKCV-RMKNXTFCSA-N 844 C16H20N2 240.35 2132 2.44 -2.8 86-21-5 16.13 0 pheniramine 35 " -INDIGO-08151712092D 19 20 0 0 0 0 0 0 0 0999 V2000 0.2045 -3.0980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0295 -3.0980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2070 -3.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2070 -2.3836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4430 -3.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0320 -3.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2045 -4.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2045 -1.6712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0320 -2.3836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2680 -3.8125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4455 -4.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2070 -5.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2070 -0.9547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4455 -1.6712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6795 -4.5269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6795 -3.0980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0320 -5.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0320 -0.9547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7878 -2.5147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 1 19 1 0 0 0 0 M END " One of the HISTAMINE H1 ANTAGONISTS with little sedative action. It is used in treatment of hay fever, rhinitis, allergic dermatoses, and pruritus. t 11 5 0 0 0 0 5 NA 2 0 InChI=1S/C16H20N2/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3 CN(C)CCC(C1=CC=CC=C1)C1=NC=CC=C1 12 35 IJHNSHDBIRRJRN-UHFFFAOYSA-N OFP 845 C10H8OS3 240.35 218 3.62 -4.44 532-11-6 9.23 0 anethole trithione " -INDIGO-08151712092D 14 15 0 0 0 0 0 0 0 0999 V2000 -2.5794 -3.8261 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0942 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2631 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3317 -2.3870 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9949 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6480 -1.8814 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2805 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2805 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4361 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4361 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1485 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1485 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8629 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5774 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M END " Choleretic used to allay dry mouth and constipation due to tranquilizers. f 6 1 3 0 0 1 2 NA 1 0 InChI=1S/C10H8OS3/c1-11-8-4-2-7(3-5-8)9-6-10(12)14-13-9/h2-6H,1H3 COC1=CC=C(C=C1)C1=CC(=S)SS1 12 KYLIZBIRMBGUOP-UHFFFAOYSA-N 848 C6H12N2S4 240.42 3601 1.76 -3.74 137-26-8 6.48 0 thiram " -INDIGO-08151712092D 12 11 0 0 0 0 0 0 0 0999 V2000 -1.0713 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -1.5630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -1.5630 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -2.8002 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.9747 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7883 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -0.7374 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7883 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 M END " A dithiocarbamate chemical, used commercially in the rubber processing industry and as a fungicide. In vivo studies indicate that it inactivates the enzyme GLUTATHIONE REDUCTASE. It has mutagenic activity and may induce chromosomal aberrations. f 0 4 2 0 0 2 3 NA 2 0 InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3 CN(C)C(=S)SSC(=S)N(C)C 2 KUAZQDVKQLNFPE-UHFFFAOYSA-N 849 C11H15NO5 241.243 1747 0.15 -1.76 532-03-6 91.01 0 methocarbamol 195 " -INDIGO-08151712092D 17 17 0 0 0 0 0 0 0 0999 V2000 -1.0721 -1.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4981 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.1478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4981 -1.1478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2141 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4981 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7840 -1.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2121 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2141 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2141 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -3.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 M END " A centrally acting muscle relaxant whose mode of action has not been established. It is used as an adjunct in the symptomatic treatment of musculoskeletal conditions associated with painful muscle spasm. (From Martindale, The Extra Pharmacopoeia, 30th ed, p1206) t 6 4 1 0 0 1 7 NA 6 2 InChI=1S/C11H15NO5/c1-15-9-4-2-3-5-10(9)16-6-8(13)7-17-11(12)14/h2-5,8,13H,6-7H2,1H3,(H2,12,14) COC1=C(OCC(O)COC(N)=O)C=CC=C1 8 155 GNXFOGHNGIVQEH-UHFFFAOYSA-N OFP 850 C13H11N3O2 241.25 2418 2.39 -2.89 495-84-1 74.58 0 salinazid sal- " -INDIGO-08151712092D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.3580 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -3.2100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0721 -3.6212 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -1.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0721 -4.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -3.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -4.8590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -4.8590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -1.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -5.6835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -4.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -6.0947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 -4.8590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 -5.6835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 M END " f 11 0 2 0 0 2 3 NA 5 2 InChI=1S/C13H11N3O2/c17-12-4-2-1-3-11(12)9-15-16-13(18)10-5-7-14-8-6-10/h1-9,17H,(H,16,18)/b15-9+ OC1=C(\C=N\NC(=O)C2=CC=NC=C2)C=CC=C1 15 VBIZUNYMJSPHBH-OQLLNIDSSA-N 851 C9H15N5O3 241.251 2612 -0.77 -2.07 62989-33-7 132 1 sapropterin 3 " -INDIGO-08151712092D 17 18 0 0 1 0 0 0 0 0999 V2000 3.9926 0.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2782 -0.0971 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5637 0.3154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2782 -0.9221 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9926 -1.3346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5637 -1.3346 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5637 -2.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8492 -2.5721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1347 -2.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4203 -2.5721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2942 -2.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0087 -2.5721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2942 -1.3346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4203 -0.9221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4203 -0.0971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1347 -1.3346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8492 -0.9221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 1 0 0 0 2 4 1 0 0 0 0 4 5 1 6 0 0 0 6 4 1 1 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 9 16 2 0 0 0 0 16 17 1 0 0 0 0 6 17 1 0 0 0 0 M END " f 0 5 4 0 0 2 2 NA 8 6 InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4+,6-/m0/s1 C[C@H](O)[C@H](O)[C@H]1CNC2=C(N1)C(=O)NC(N)=N2 11 1 FNKQXYHWGSIFBK-RPDRRWSUSA-N OFP 885 C10H16N2O3S 244.31 155 -0.61 -1.74 37571-84-9 78.43 0 amidefrine -frine " -INDIGO-08151712092D 16 16 0 0 0 0 0 0 0 0999 V2000 1.0734 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7883 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -1.5629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -1.5629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -1.9747 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9149 -2.6896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0894 -2.6896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 2 0 0 0 0 M END " t 6 4 0 0 0 0 4 NA 5 3 InChI=1S/C10H16N2O3S/c1-11-7-10(13)8-4-3-5-9(6-8)12-16(2,14)15/h3-6,10-13H,7H2,1-2H3 CNCC(O)C1=CC(NS(C)(=O)=O)=CC=C1 9 ZHOWHMXTJFZXRB-UHFFFAOYSA-N 853 C15H15NO2 241.29 3176 4.46 -3.82 23049-93-6 49.33 0 enfenamic acid -fenamic acid " -INDIGO-08151712092D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.7145 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 M END " inhibits platelet aggregation f 12 2 1 0 0 1 5 NA 3 2 InChI=1S/C15H15NO2/c17-15(18)13-8-4-5-9-14(13)16-11-10-12-6-2-1-3-7-12/h1-9,16H,10-11H2,(H,17,18) OC(=O)C1=C(NCCC2=CC=CC=C2)C=CC=C1 13 HLNLBEFKHHCAMV-UHFFFAOYSA-N 854 C15H15NO2 241.29 1663 5.14 -4.25 61-68-7 49.33 1 mefenamic acid 4 -fenamic acid " -INDIGO-08151712092D 18 19 0 0 0 0 0 0 0 0999 V2000 0.3582 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 9 16 2 0 0 0 0 10 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 2 0 0 0 0 13 18 1 0 0 0 0 M END " A non-steroidal anti-inflammatory agent with analgesic, anti-inflammatory, and antipyretic properties. It is an inhibitor of cyclooxygenase. f 12 2 1 0 0 1 3 NA 3 2 InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18) CC1=CC=CC(NC2=C(C=CC=C2)C(O)=O)=C1C 13 4 HYYBABOKPJLUIN-UHFFFAOYSA-N OFP 855 C9H12ClN5O 241.68 1856 1.51 -3.33 75438-57-2 71.43 0 moxonidine -onidine " -INDIGO-08151712092D 16 17 0 0 0 0 0 0 0 0999 V2000 -0.4033 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3112 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1177 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3112 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7728 -1.4678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3859 -2.7452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3971 -3.2222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -0.7370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4545 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2171 -2.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3971 -4.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4545 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 11 15 2 0 0 0 0 12 13 1 0 0 0 0 15 16 1 0 0 0 0 M END " f 4 4 1 0 1 1 2 NA 6 2 InChI=1S/C9H12ClN5O/c1-5-13-7(10)6(8(14-5)16-2)15-9-11-3-4-12-9/h3-4H2,1-2H3,(H2,11,12,15) COC1=NC(C)=NC(Cl)=C1NC1=NCCN1 12 WPNJAUFVNXKLIM-UHFFFAOYSA-N 856 C8H10N4O5 242.191 3794 -0.44 -2.76 405-22-1 137.88 0 nidroxyzone " -INDIGO-08151712092D 17 17 0 0 0 0 0 0 0 0999 V2000 -0.0471 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6670 -2.3855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7611 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3810 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4158 -1.8802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0291 -3.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0950 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3810 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0971 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8597 -3.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0950 -0.7365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6670 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8111 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5231 -2.3855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8111 -1.1478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5251 -2.3855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 M CHG 2 14 1 16 -1 M END " f 4 2 2 0 0 2 5 NA 9 2 InChI=1S/C8H10N4O5/c9-8(14)11(3-4-13)10-5-6-1-2-7(17-6)12(15)16/h1-2,5,13H,3-4H2,(H2,9,14)/b10-5+ NC(=O)N(CCO)\N=C\C1=CC=C(O1)[N+]([O-])=O 9 FJVAAURIDNIYAE-BJMVGYQFSA-N 857 C14H10O4 242.23 328 2.78 -3.92 94-36-0 52.6 0 benzoyl peroxide 399 " -INDIGO-08151712092D 18 19 0 0 0 0 0 0 0 0999 V2000 -1.0707 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 M END " A peroxide derivative that has been used topically for BURNS and as a dermatologic agent in the treatment of ACNE and POISON IVY DERMATITIS. It is used also as a bleach in the food industry. f 12 0 2 0 0 2 5 NA 4 0 InChI=1S/C14H10O4/c15-13(11-7-3-1-4-8-11)17-18-14(16)12-9-5-2-6-10-12/h1-10H O=C(OOC(=O)C1=CC=CC=C1)C1=CC=CC=C1 16 390 OMPJBNCRMGITSC-UHFFFAOYSA-N OFP 859 C15H14O3 242.274 3359 4.08 -3.48 1641-17-4 46.53 0 mexenone " -INDIGO-08151712092D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.3562 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 M END " f 12 2 1 0 0 1 3 NA 3 1 InChI=1S/C15H14O3/c1-10-3-5-11(6-4-10)15(17)13-8-7-12(18-2)9-14(13)16/h3-9,16H,1-2H3 COC1=CC(O)=C(C=C1)C(=O)C1=CC=C(C)C=C1 13 MJVGBKJNTFCUJM-UHFFFAOYSA-N 861 C15H14O3 242.274 1154 3.52 -3.48 29679-58-1 46.53 0 fenoprofen 22 -profen " -INDIGO-08151712092D 18 19 0 0 0 0 0 0 0 0999 V2000 1.0707 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5017 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5017 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2141 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2141 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5017 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5017 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 12 8 1 0 0 0 0 8 13 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 M END " A propionic acid derivative that is used as a non-steroidal anti-inflammatory agent. t 12 2 1 0 0 1 4 NA 3 1 InChI=1S/C15H14O3/c1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13/h2-11H,1H3,(H,16,17) CC(C(O)=O)C1=CC=CC(OC2=CC=CC=C2)=C1 13 20 RDJGLLICXDHJDY-UHFFFAOYSA-N OFP 862 C14H14N2O2 242.278 1498 0.22 -3.36 57021-61-1 58.2 0 isonixin -nixin " -INDIGO-08151712092D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.0020 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.6235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 11 17 2 0 0 0 0 13 17 1 0 0 0 0 15 18 1 0 0 0 0 16 18 2 0 0 0 0 M END " f 6 2 6 0 0 2 2 NA 4 2 InChI=1S/C14H14N2O2/c1-9-5-3-6-10(2)12(9)16-14(18)11-7-4-8-15-13(11)17/h3-8H,1-2H3,(H,15,17)(H,16,18) CC1=CC=CC(C)=C1NC(=O)C1=CC=CNC1=O 15 WJDDCFNFNAHLAF-UHFFFAOYSA-N 863 C11H18N2O2S 242.34 2633 2.98 -3.78 76-75-5 58.2 0 thiopental -barb- " -INDIGO-08151712092D 16 16 0 0 0 0 0 0 0 0999 V2000 3.4000 2.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5875 2.3582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0572 1.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2448 1.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9626 2.6447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1842 1.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6283 1.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 6 15 1 0 0 0 0 15 16 2 0 0 0 0 M END " A barbiturate that is administered intravenously for the induction of general anesthesia or for the production of complete anesthesia of short duration. t 0 8 3 0 0 3 4 NA 4 2 InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16) CCCC(C)C1(CC)C(=O)NC(=S)NC1=O 9 IUJDSEJGGMCXSG-UHFFFAOYSA-N OFM 864 C8H18O4S2 242.35 3570 -0.01 -2.09 76-20-0 68.28 0 methylsulfonal " -INDIGO-08151712092D 14 13 0 0 0 0 0 0 0 0999 V2000 0.3581 -3.1169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3581 -1.4510 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3561 -2.7035 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0724 -3.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3561 -3.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0724 -1.0376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 -0.7367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4666 -1.4510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0703 -3.1169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7695 -1.9892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 -1.9892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7866 -3.1169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7866 -1.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7866 -2.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 2 8 2 0 0 0 0 3 9 1 0 0 0 0 3 10 2 0 0 0 0 3 11 2 0 0 0 0 4 12 1 0 0 0 0 6 13 1 0 0 0 0 9 14 1 0 0 0 0 M END " f 0 8 0 0 0 0 5 NA 4 0 InChI=1S/C8H18O4S2/c1-5-8(4,13(9,10)6-2)14(11,12)7-3/h5-7H2,1-4H3 CCC(C)(S(=O)(=O)CC)S(=O)(=O)CC 4 LKACJLUUJRMGFK-UHFFFAOYSA-N 865 C6H10O2S4 242.38 3163 1.59 -4.35 502-55-6 18.46 0 dixanthogen " -INDIGO-08151712092D 12 11 0 0 0 0 0 0 0 0999 V2000 2.2836 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9980 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 2.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 3.3809 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1414 2.1434 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8559 2.5559 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5704 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5704 1.3184 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.2849 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9993 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7138 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 M END " f 0 4 2 0 0 2 7 NA 2 0 InChI=1S/C6H10O2S4/c1-3-7-5(9)11-12-6(10)8-4-2/h3-4H2,1-2H3 CCOC(=S)SSC(=S)OCC 2 FVIGODVHAVLZOO-UHFFFAOYSA-N 866 C12H15ClO3 242.7 694 3.68 -3.92 637-07-0 35.53 0 clofibrate -fibrate " -INDIGO-08151712092D 16 16 0 0 0 0 0 0 0 0999 V2000 -1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 1.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 3.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 10 16 1 0 0 0 0 M END " A fibric acid derivative used in the treatment of HYPERLIPOPROTEINEMIA TYPE III and severe HYPERTRIGLYCERIDEMIA. (From Martindale, The Extra Pharmacopoeia, 30th ed, p986) f 6 5 1 0 1 1 5 NA 3 0 InChI=1S/C12H15ClO3/c1-4-15-11(14)12(2,3)16-10-7-5-9(13)6-8-10/h5-8H,4H2,1-3H3 CCOC(=O)C(C)(C)OC1=CC=C(Cl)C=C1 8 KNHUKKLJHYUCFP-UHFFFAOYSA-N OFM 867 C11H15ClN2O2 242.7 1479 2.06 -3.08 3544-35-2 50.36 0 iproclozide " -INDIGO-08151712092D 16 16 0 0 0 0 0 0 0 0999 V2000 -0.7145 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -3.2120 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 M END " f 6 4 1 0 1 1 5 NA 4 2 InChI=1S/C11H15ClN2O2/c1-8(2)13-14-11(15)7-16-10-5-3-9(12)4-6-10/h3-6,8,13H,7H2,1-2H3,(H,14,15) CC(C)NNC(=O)COC1=CC=C(Cl)C=C1 8 GGECDTUJZOXAAR-UHFFFAOYSA-N 870 C9H13N3O5 243.219 770 -2.19 -0.74 147-94-4 128.61 0 cytarabine 12 -citabine " -INDIGO-08151712092D 17 18 0 0 0 0 0 0 0 0999 V2000 51.4372 53.1456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 51.9104 52.4695 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 51.6419 51.6972 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 52.2976 51.1934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 52.9797 51.6972 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 52.7419 52.4695 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 53.2275 53.1374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 53.6946 51.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.4095 51.6972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 50.9270 51.2855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 50.2141 51.6972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.2141 52.5227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 49.4972 51.2855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 49.4972 50.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.2141 50.0461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.9270 50.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.7822 50.0461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 6 2 1 0 0 0 0 3 4 1 0 0 0 0 3 10 1 1 0 0 0 5 4 1 0 0 0 0 5 8 1 1 0 0 0 6 5 1 0 0 0 0 6 7 1 6 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 17 1 0 0 0 0 15 14 1 0 0 0 0 16 15 2 0 0 0 0 M END " A pyrimidine nucleoside analog that is used mainly in the treatment of leukemia, especially acute non-lymphoblastic leukemia. Cytarabine is an antimetabolite antineoplastic agent that inhibits the synthesis of DNA. Its actions are specific for the S phase of the cell cycle. It also has antiviral and immunosuppressant properties. (From Martindale, The Extra Pharmacopoeia, 30th ed, p472) f 0 5 4 0 0 2 2 NA 8 4 InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1 NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O 11 12 UHDGCWIWMRVCDJ-CCXZUQQUSA-N OFP 871 C8H13N5O4 243.223 3582 -3 -1.34 119567-79-2 150.5 0 taribavirin -vir- " -INDIGO-08151712092D 17 18 0 0 0 0 0 0 0 0999 V2000 -0.1516 -3.3697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6268 -2.6937 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3585 -1.9214 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4585 -2.6937 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0119 -1.4155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -1.5097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9440 -3.3615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6961 -1.9214 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0099 -2.0136 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6227 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4110 -1.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6941 -1.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4564 -0.7374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1259 -1.9214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4090 -1.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4090 -2.7470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1239 -1.5097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 1 1 0 0 0 3 6 1 0 0 0 0 4 7 1 6 0 0 0 8 4 1 0 0 0 0 8 5 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 8 11 1 1 0 0 0 9 12 2 0 0 0 0 10 13 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 M END " f 2 5 1 0 0 1 3 NA 9 5 InChI=1S/C8H13N5O4/c9-6(10)7-11-2-13(12-7)8-5(16)4(15)3(1-14)17-8/h2-5,8,14-16H,1H2,(H3,9,10)/t3-,4-,5-,8-/m1/s1 NC(=N)C1=NN(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 10 NHKZSTHOYNWEEZ-AFCXAGJDSA-N 872 C9H14N4O4 242.235 1831 0.56 -1.88 25717-80-0 72.6 0 molsidomine " -INDIGO-08151712092D 17 18 0 0 0 0 0 0 0 0999 V2000 -0.6489 -0.6824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0655 -1.0949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0655 -1.9199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6489 -2.3324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3634 -1.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3634 -1.0949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7800 -2.3324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5337 -1.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0857 -2.6099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6732 -3.3244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8662 -3.1529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9062 -2.5237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7312 -2.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0917 -1.7227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1935 -3.1480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0164 -3.0892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4788 -3.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 3 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 9 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 M CHG 2 7 1 11 -1 M END " A morpholinyl sydnone imine ethyl ester, having a nitrogen in place of the keto oxygen. It acts as NITRIC OXIDE DONORS and is a vasodilator that has been used in ANGINA PECTORIS. f 2 6 1 0 0 1 4 NA 8 0 InChI=1S/C9H14N4O4/c1-2-16-9(14)10-8-7-13(11-17-8)12-3-5-15-6-4-12/h7H,2-6H2,1H3/b10-8- CCOC(=O)N=C1O[N-][N+](=C1)N1CCOCC1 13 XLFWDASMENKTKL-NTMALXAHSA-N 873 C15H17NO2 243.306 99 2.11 -4.5 138112-76-2 38.33 0 agomelatine " -INDIGO-08151712092D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 6 17 1 0 0 0 0 17 18 2 0 0 0 0 3 18 1 0 0 0 0 M END " an antidepressant, it works by stimulating the MT1 and MT2 receptors, which are normally activated by melatonin, and also by blocking the 5-HT2C receptors, which are normally activated by the neurotransmitter 5-hydroxytryptamine f 10 4 1 0 0 1 4 NA 3 1 InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17) COC1=CC2=C(C=CC=C2CCNC(C)=O)C=C1 13 YJYPHIXNFHFHND-UHFFFAOYSA-N 874 C14H17N3O 243.31 1251 0.72 -3.3 158747-02-5 70.91 0 frovatriptan 6 -triptan " -INDIGO-08151712092D 18 20 0 0 0 0 0 0 0 0999 V2000 2.8578 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -1.9734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1433 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -2.3869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 15 12 1 0 0 0 0 14 16 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 6 0 0 0 17 18 1 0 0 0 0 M END " f 8 5 1 0 0 1 2 NA 4 3 InChI=1S/C14H17N3O/c1-16-9-3-5-13-11(7-9)10-6-8(14(15)18)2-4-12(10)17-13/h2,4,6,9,16-17H,3,5,7H2,1H3,(H2,15,18)/t9-/m1/s1 CN[C@@H]1CCC2=C(C1)C1=CC(=CC=C1N2)C(N)=O 15 6 XPSQPHWEGNHMSK-SECBINFHSA-N OFP 875 C17H25N 243.394 2121 5.1 -4.87 77-10-1 3.24 1 phencyclidine -clidine " -INDIGO-08151712092D 18 20 0 0 0 0 0 0 0 0999 V2000 -3.2705 -4.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9850 -4.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9850 -5.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2705 -5.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5561 -5.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5561 -4.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8416 -4.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1271 -4.6848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8416 -2.6223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5561 -3.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5561 -3.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1271 -3.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1271 -3.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1271 -5.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4126 -5.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3018 -5.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3018 -4.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4126 -4.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 9 13 1 0 0 0 0 11 7 1 0 0 0 0 7 12 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 8 14 1 0 0 0 0 8 18 1 0 0 0 0 M END " A hallucinogen formerly used as a veterinary anesthetic, and briefly as a general anesthetic for humans. Phencyclidine is similar to KETAMINE in structure and in many of its effects. Like ketamine, it can produce a dissociative state. It exerts its pharmacological action through inhibition of NMDA receptors (RECEPTORS, N-METHYL-D-ASPARTATE). As a drug of abuse, it is known as PCP and Angel Dust. f 6 11 0 0 0 0 2 NA 1 0 InChI=1S/C17H25N/c1-4-10-16(11-5-1)17(12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11H,2-3,6-9,12-15H2 C1CCN(CC1)C1(CCCCC1)C1=CC=CC=C1 14 JTJMJGYZQZDUJJ-UHFFFAOYSA-N 876 C5H9IO3 244.028 944 0.33 -1.15 61869-07-6 38.69 0 domiodol " -INDIGO-08151712092D 9 9 0 0 0 0 0 0 0 0999 V2000 1.3827 -0.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0977 -1.2414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6678 -1.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0143 -0.7375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3995 -2.0137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6699 -1.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4322 -2.0137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3848 -0.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0997 -1.2414 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 M END " f 0 5 0 0 1 0 2 NA 3 1 InChI=1S/C5H9IO3/c6-1-5-8-3-4(2-7)9-5/h4-5,7H,1-3H2 OCC1COC(CI)O1 4 NEIPZWZQHXCYDV-UHFFFAOYSA-N 877 C8H12N4O5 244.207 2373 -2.57 -0.87 36791-04-5 143.72 0 ribavirin 23 -vir- " -INDIGO-08151712092D 17 18 0 0 0 0 0 0 0 0999 V2000 -0.1516 -3.3697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6268 -2.6937 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3585 -1.9214 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4585 -2.6937 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0119 -1.4155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -1.5097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9440 -3.3615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6961 -1.9214 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0099 -2.0136 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6227 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4110 -1.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6941 -1.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4564 -0.7374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1259 -1.9214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4090 -1.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1239 -1.5097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4090 -2.7470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 1 1 0 0 0 3 6 1 0 0 0 0 4 7 1 6 0 0 0 8 4 1 0 0 0 0 8 5 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 8 11 1 1 0 0 0 9 12 2 0 0 0 0 10 13 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 M END " A nucleoside antimetabolite antiviral agent that blocks nucleic acid synthesis and is used against both RNA and DNA viruses. f 2 5 1 0 0 1 3 NA 9 4 InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4-,5-,8-/m1/s1 NC(=O)C1=NN(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 10 14 IWUCXVSUMQZMFG-AFCXAGJDSA-N OFP 878 C8H12N4O5 244.207 25 -2.2 -1.3 320-67-2 140.97 0 azacitidine 19 -citabine " -INDIGO-08151712092D 17 18 0 0 0 0 0 0 0 0999 V2000 -0.1598 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3134 -1.4134 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0451 -2.1857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1451 -1.4134 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7006 -2.6896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6698 -2.5974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6306 -0.7456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3827 -2.1857 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3827 -2.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6698 -3.4230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0976 -2.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3827 -1.3602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0997 -2.5974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3827 -3.8367 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8125 -2.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0997 -3.4230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8146 -3.8367 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 1 1 0 0 0 3 6 1 0 0 0 0 4 7 1 6 0 0 0 8 4 1 0 0 0 0 8 5 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 8 11 1 1 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 13 16 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 M END " A pyrimidine analogue that inhibits DNA methyltransferase, impairing DNA methylation. It is also an antimetabolite of cytidine, incorporated primarily into RNA. Azacytidine has been used as an antineoplastic agent. f 0 5 3 0 0 3 2 NA 9 4 InChI=1S/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)/t3-,4-,5-,6-/m1/s1 NC1=NC(=O)N(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 11 19 NMUSYJAQQFHJEW-KVTDHHQDSA-N OFP 879 C14H12O4 244.246 3159 3.49 -3.22 131-53-3 66.76 0 dioxybenzone " -INDIGO-08151712092D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.7144 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 10 15 2 0 0 0 0 11 15 1 0 0 0 0 13 16 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 M END " f 12 1 1 0 0 1 3 NA 4 2 InChI=1S/C14H12O4/c1-18-9-6-7-11(13(16)8-9)14(17)10-4-2-3-5-12(10)15/h2-8,15-16H,1H3 COC1=CC(O)=C(C=C1)C(=O)C1=C(O)C=CC=C1 13 MEZZCSHVIGVWFI-UHFFFAOYSA-N 882 C9H12N2O4S 244.27 2164 -0.14 -1.1 121808-62-6 86.71 0 pidotimod -imod " -INDIGO-08151712092D 16 17 0 0 0 0 0 0 0 0999 V2000 0.3910 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3910 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1055 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3234 -1.9735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3429 -2.7452 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7872 -1.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9785 -1.4678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5916 -2.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6346 -3.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1741 -2.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4423 -1.9735 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6602 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4228 -2.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6346 -3.9940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0778 -2.7575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4443 -1.7176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 4 1 1 6 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 1 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 M END " f 0 6 3 0 0 3 2 NA 6 2 InChI=1S/C9H12N2O4S/c12-7-2-1-5(10-7)8(13)11-4-16-3-6(11)9(14)15/h5-6H,1-4H2,(H,10,12)(H,14,15)/t5-,6-/m0/s1 OC(=O)[C@@H]1CSCN1C(=O)[C@@H]1CCC(=O)N1 13 UUTKICFRNVKFRG-WDSKDSINSA-N 883 C14H16N2O2 244.294 1109 2.42 -2.71 33125-97-2 44.12 0 etomidate 22 " -INDIGO-08151712092D 18 19 0 0 0 0 0 0 0 0999 V2000 1.1300 -2.4259 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1300 -3.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4135 -2.0123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8445 -2.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4176 -2.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6817 -1.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8445 -1.1873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5589 -2.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1321 -2.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6551 -1.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0287 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5589 -0.7759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2734 -2.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8465 -2.0123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1321 -3.2509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2734 -1.1873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5610 -2.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2754 -2.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 10 11 1 0 0 0 0 12 16 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 M END " Imidazole derivative anesthetic and hypnotic with little effect on blood gases, ventilation, or the cardiovascular system. It has been proposed as an induction anesthetic. f 9 4 1 0 0 1 5 NA 4 0 InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/t11-/m1/s1 CCOC(=O)C1=CN=CN1[C@H](C)C1=CC=CC=C1 13 15 NPUKDXXFDDZOKR-LLVKDONJSA-N OFP 884 C10H16N2O3S 244.31 373 -0.08 -2.3 58-85-5 78.43 0 biotin 89 " -INDIGO-08151712092D 16 17 0 0 1 0 0 0 0 0999 V2000 4.8494 1.3537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5638 0.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5638 0.1162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2783 1.3537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9928 0.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7072 1.3537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4217 0.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1362 1.3537 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2224 2.1742 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.0294 2.3457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4419 1.6313 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1956 1.2957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1093 0.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7224 -0.0768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3024 0.3037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8899 1.0182 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 7 1 6 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 6 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 16 15 1 6 0 0 0 8 16 1 0 0 0 0 11 16 1 0 0 0 0 M END " A water-soluble, enzyme co-factor present in minute amounts in every living cell. It occurs mainly bound to proteins or polypeptides and is abundant in liver, kidney, pancreas, yeast, and milk. f 0 8 2 0 0 2 5 NA 5 3 InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 OC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 11 84 YBJHBAHKTGYVGT-ZKWXMUAHSA-N OFP 887 C16H24N2 244.382 3658 5.38 -4.44 526-36-3 24.39 1 xylometazoline 3 -azoline " -INDIGO-08151712092D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.7615 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4760 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6694 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1290 -1.4678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7421 -2.7452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7615 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6694 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6694 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3818 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8128 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5753 -2.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3818 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0963 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8107 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0963 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8107 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 9 14 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 M END " nasal decongestant f 6 9 1 0 0 1 3 NA 2 1 InChI=1S/C16H24N2/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15/h8-9H,6-7,10H2,1-5H3,(H,17,18) CC1=CC(=CC(C)=C1CC1=NCCN1)C(C)(C)C 11 3 HUCJFAOMUPXHDK-UHFFFAOYSA-N 888 C16H24N2 244.382 1487 3.48 -3.56 77-51-0 27.03 0 isoaminile " -INDIGO-08151712092D 18 18 0 0 0 0 0 0 0 0999 V2000 -0.5425 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5425 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2569 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1720 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2569 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9694 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2569 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6859 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9694 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6859 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1722 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1720 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8864 -1.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1727 -3.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8874 -3.6227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5416 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8878 -4.4477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6016 -3.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 12 13 3 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 M END " f 6 9 0 1 0 0 5 NA 2 0 InChI=1S/C16H24N2/c1-13(2)16(12-17,11-14(3)18(4)5)15-9-7-6-8-10-15/h6-10,13-14H,11H2,1-5H3 CC(C)C(CC(C)N(C)C)(C#N)C1=CC=CC=C1 7 WFLSCFISQHLEED-UHFFFAOYSA-N 889 CH4Cl2O6P2 244.88 690 -0.95 -1.52 10596-23-3 115.06 0 clodronic acid -dronic acid " -INDIGO-08151712092D 11 10 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -1.4523 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -1.4523 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.4138 -2.5790 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4117 -2.5790 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3032 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.8641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1287 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3011 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -1.8641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1266 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 2 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 M END " A diphosphonate which affects calcium metabolism. It inhibits bone resorption and soft tissue calcification. f 0 1 0 0 2 0 2 NA 6 4 InChI=1S/CH4Cl2O6P2/c2-1(3,10(4,5)6)11(7,8)9/h(H2,4,5,6)(H2,7,8,9) OP(O)(=O)C(Cl)(Cl)P(O)(O)=O 2 ACSIXWWBWUQEHA-UHFFFAOYSA-N 896 C13H19N5 245.33 2173 1.91 -3.29 60560-33-0 73.1 0 pinacidil -dil " -INDIGO-08151712092D 18 18 0 0 0 0 0 0 0 0999 V2000 -2.6518 -0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3663 -1.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3663 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6518 -2.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9373 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9373 -1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2228 -2.3866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5084 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2061 -2.3866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5084 -1.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5084 -0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5084 0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9206 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6350 -2.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9206 -1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3495 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6350 -3.2116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3495 -2.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 3 0 0 0 0 13 9 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 M END " A guanidine that opens POTASSIUM CHANNELS producing direct peripheral vasodilatation of the ARTERIOLES. It reduces BLOOD PRESSURE and peripheral resistance and produces fluid retention. (Martindale The Extra Pharmacopoeia, 31st ed) t 5 6 1 1 0 1 3 NA 5 2 InChI=1S/C13H19N5/c1-10(13(2,3)4)17-12(16-9-14)18-11-5-7-15-8-6-11/h5-8,10H,1-4H3,(H2,15,16,17,18) CC(NC(NC1=CC=NC=C1)=NC#N)C(C)(C)C 10 IVVNZDGDKPTYHK-UHFFFAOYSA-N OFM 4725 4952 914613-48-2 canakinumab 2 -umab a human anti-interleukin-1beta monoclonal antibody for treatment of cryopyrin-associated periodic syndrome f NA 1 890 C9H10Cl2N4 245.11 229 0.61 -2.78 66711-21-5 62.44 0 apraclonidine 4 -onidine " -INDIGO-08151712092D 15 16 0 0 0 0 0 0 0 0999 V2000 -0.4033 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3112 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1178 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3112 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7728 -1.4678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3859 -2.7453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4033 -3.2120 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -0.7370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4546 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2171 -2.7453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4546 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 9 14 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 M END " relieves postoperative intraocular pressure following trabeculoplasty; RN given refers to parent cpd f 6 2 1 0 2 1 1 NA 4 3 InChI=1S/C9H10Cl2N4/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9/h3-4H,1-2,12H2,(H2,13,14,15) NC1=CC(Cl)=C(NC2=NCCN2)C(Cl)=C1 12 4 IEJXVRYNEISIKR-UHFFFAOYSA-N OFP 892 C13H11NO4 245.234 3337 1.7 -3.3 573-01-3 75.96 0 menadoxime " -INDIGO-08151712092D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.3604 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3604 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -1.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3604 -3.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 -3.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5003 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3604 -4.0504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5003 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -4.4620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -4.0504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7836 -4.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 -4.0504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7836 -5.2873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 8 9 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 M END " f 6 2 5 0 0 3 3 NA 5 1 InChI=1S/C13H11NO4/c1-8-6-11(14-18-7-12(15)16)9-4-2-3-5-10(9)13(8)17/h2-6H,7H2,1H3,(H,15,16)/b14-11+ CC1=C\C(=N/OCC(O)=O)C2=CC=CC=C2C1=O 14 JBOOHWBSLUXBQW-SDNWHVSQSA-N 893 C14H19N3O 245.326 3517 1.73 -1.72 3615-24-5 35.58 0 ramifenazone -azone " -INDIGO-08151712092D 18 19 0 0 0 0 0 0 0 0999 V2000 0.3951 -3.8343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0778 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1883 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9089 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4647 -1.8813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9028 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6172 -3.5825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1484 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4647 -1.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9028 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6193 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6172 -4.4075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9325 -2.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6193 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3317 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3317 -4.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9028 -4.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3317 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 14 18 2 0 0 0 0 15 18 1 0 0 0 0 M END " Ramifenazone is an analgesic, antipyretic, and anti-inflammatory agent. f 6 5 3 0 0 1 3 NA 4 1 InChI=1S/C14H19N3O/c1-10(2)15-13-11(3)16(4)17(14(13)18)12-8-6-5-7-9-12/h5-10,15H,1-4H3 CC(C)NC1=C(C)N(C)N(C1=O)C1=CC=CC=C1 12 XOZLRRYPUKAKMU-UHFFFAOYSA-N 894 C14H19N3O 245.326 2023 2.39 -2.95 959-14-8 42.16 0 oxolamine " -INDIGO-08151712092D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.5507 -3.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2651 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1638 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9796 -3.5702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9949 -3.1587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0737 -2.3869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6940 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9796 -4.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2631 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6080 -1.8813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4085 -3.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6940 -4.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9775 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9775 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6920 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6920 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4064 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4064 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 M END " f 8 6 0 0 0 0 6 NA 4 0 InChI=1S/C14H19N3O/c1-3-17(4-2)11-10-13-15-14(16-18-13)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3 CCN(CC)CCC1=NC(=NO1)C1=CC=CC=C1 11 IDCHQQSVJAAUQQ-UHFFFAOYSA-N 4780 5004 1048016-09-6 ocriplasmin 1 consists or two polypeptide chains connected by disulfide bonds; one chain is the B chain of plasmin consisting of 230 amino acids, the other peptide is the COOH-terminal portion of the A chain of plasmin consisting of 31 amino acid residues; MW 28.635kDa f NA 1 4763 4989 884604-91-5 velaglucerase alfa 1 -ase produced by gene activation technology in a human fibroblast cell line and has the same amino acid sequence as the naturally occurring human enzyme glucocerebrosidase f NA 1 899 C16H23NO 245.366 2703 3.83 -3.17 728-88-1 20.31 0 tolperisone " -INDIGO-08151712092D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.0020 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 18 1 0 0 0 0 M END " A centrally acting muscle relaxant that has been used for the symptomatic treatment of spasticity and muscle spasm. (From Martindale, The Extra Pharmacopoeia, 30th ed, p1211) t 6 9 1 0 0 1 4 NA 2 0 InChI=1S/C16H23NO/c1-13-6-8-15(9-7-13)16(18)14(2)12-17-10-4-3-5-11-17/h6-9,14H,3-5,10-12H2,1-2H3 CC(CN1CCCCC1)C(=O)C1=CC=C(C)C=C1 11 FSKFPVLPFLJRQB-UHFFFAOYSA-N 900 C16H23NO 245.366 847 3.72 -4.24 53648-55-8 46.25 0 dezocine " -INDIGO-08151712092D 19 21 0 0 0 0 0 0 0 0999 V2000 -0.3583 -3.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -2.3999 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3543 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.5686 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0710 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -2.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1836 -1.5686 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -1.1529 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7836 -2.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7836 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -2.3979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -0.3279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 6 0 0 0 9 4 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 12 16 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 18 1 0 0 0 0 9 19 1 6 0 0 0 M END " potent analgesic; RN given refers to ((5R-(5alpha,11alpha,13S*)))-isomer (dezocin); structure f 6 10 0 0 0 0 0 NA 2 2 InChI=1S/C16H23NO/c1-16-8-4-2-3-5-12(15(16)17)9-11-6-7-13(18)10-14(11)16/h6-7,10,12,15,18H,2-5,8-9,17H2,1H3/t12-,15-,16+/m0/s1 C[C@@]12CCCCC[C@@H](CC3=CC=C(O)C=C13)[C@@H]2N 15 VTMVHDZWSFQSQP-VBNZEHGJSA-N OFM 907 C13H14N2O3 246.266 1696 1.85 -2.54 115-38-8 66.48 0 methylphenobarbital -barb- " -INDIGO-08151712092D 18 19 0 0 0 0 0 0 0 0999 V2000 0.0000 -4.2969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7206 -4.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -1.5619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.5619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -4.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -1.5619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 14 17 2 0 0 0 0 15 18 2 0 0 0 0 16 18 1 0 0 0 0 M END " A barbiturate that is metabolized to PHENOBARBITAL. It has been used for similar purposes, especially in EPILEPSY, but there is no evidence mephobarbital offers any advantage over PHENOBARBITAL. t 6 4 3 0 0 3 2 NA 5 1 InChI=1S/C13H14N2O3/c1-3-13(9-7-5-4-6-8-9)10(16)14-12(18)15(2)11(13)17/h4-8H,3H2,1-2H3,(H,14,16,18) CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1 15 ALARQZQTBTVLJV-UHFFFAOYSA-N 901 C10H12ClNO4 245.66 614 1.26 -2.25 886-74-8 81.78 0 chlorphenesin carbamate -bamate " -INDIGO-08151712092D 16 16 0 0 0 0 0 0 0 0999 V2000 -0.7149 -2.5938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.1821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -2.1821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -2.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -2.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -1.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -2.1821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -3.4194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -2.1821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -0.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -2.5938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -1.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -2.1821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5745 -0.9428 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5745 -2.5938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -1.3566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 M END " A centrally acting muscle relaxant. Its mode of action is unknown. (From Martindale, The Extra Pharmacopoeia, 30th ed, p1203) t 6 3 1 0 1 1 6 NA 5 2 InChI=1S/C10H12ClNO4/c11-7-1-3-9(4-2-7)15-5-8(13)6-16-10(12)14/h1-4,8,13H,5-6H2,(H2,12,14) NC(=O)OCC(O)COC1=CC=C(Cl)C=C1 8 SKPLBLUECSEIFO-UHFFFAOYSA-N OFM 902 C9H9Cl2N3O 246.09 1343 1.37 -3.25 29110-47-2 78.97 0 guanfacine 67 guan- " -INDIGO-08151712092D 15 15 0 0 0 0 0 0 0 0999 V2000 4.2868 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 8 14 1 0 0 0 0 14 15 1 0 0 0 0 M END " A centrally acting antihypertensive agent with specificity towards ADRENERGIC ALPHA-2 RECEPTORS. f 6 1 2 0 2 2 2 NA 4 3 InChI=1S/C9H9Cl2N3O/c10-6-2-1-3-7(11)5(6)4-8(15)14-9(12)13/h1-3H,4H2,(H4,12,13,14,15) NC(=N)NC(=O)CC1=C(Cl)C=CC=C1Cl 10 31 INJOMKTZOLKMBF-UHFFFAOYSA-N OFP 903 C9H11FN2O5 246.194 1184 -1.4 -0.78 50-91-9 99.1 0 floxuridine 2 -uridine " -INDIGO-08151712092D 17 18 0 0 0 0 0 0 0 0999 V2000 -1.3827 -1.3520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3827 -2.1775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6698 -2.5892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0996 -2.5892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0451 -2.1775 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6698 -3.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0996 -3.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6985 -2.6814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3134 -1.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3827 -3.8285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8146 -3.8285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3827 -2.1775 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1451 -1.4052 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3827 -4.6541 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0976 -2.5892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6285 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8125 -2.1775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 3 1 0 0 0 0 5 8 1 1 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 12 8 1 0 0 0 0 13 9 1 0 0 0 0 10 14 1 0 0 0 0 13 12 1 0 0 0 0 12 15 1 1 0 0 0 13 16 1 6 0 0 0 15 17 1 0 0 0 0 M END " An antineoplastic antimetabolite that is metabolized to fluorouracil when administered by rapid injection; when administered by slow, continuous, intra-arterial infusion, it is converted to floxuridine monophosphate. It has been used to treat hepatic metastases of gastrointestinal adenocarcinomas and for palliation in malignant neoplasms of the liver and gastrointestinal tract. f 0 5 4 0 1 2 2 NA 7 3 InChI=1S/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1 OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(F)C(=O)NC1=O 12 2 ODKNJVUHOIMIIZ-RRKCRQDMSA-N OFP 4765 4991 1117844-87-7 lipegfilgrastim -grastim A long acting glyco-pegylated recombinant form of human granulocyte colony-stimulating factor (G-CSF), with hematopoietic activity. Similar to G-CSF, lipegfilgrastim binds to and activates specific cell surface receptors, and stimulates neutrophil progenitor proliferation and differentiation. Therefore, this agent may prevent the duration and incidence of chemotherapy-induced neutropenia. Compared to filgrastim, lipegfilgrastim has a prolonged plasma half-life. f NA 904 C9H11FN2O5 246.194 958 -1.19 -0.81 3094-09-5 99.1 0 doxifluridine -uridine " -INDIGO-08151712092D 17 18 0 0 0 0 0 0 0 0999 V2000 0.1617 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6346 -1.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3685 -2.1843 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4658 -1.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0215 -2.6879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3460 -2.5958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9509 -0.7452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7053 -2.1843 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0604 -2.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3460 -3.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4893 -2.4382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0604 -1.3593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7749 -2.5958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0604 -3.8343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7749 -3.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0604 -4.6593 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4893 -3.8343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 1 1 0 0 0 3 6 1 0 0 0 0 4 7 1 6 0 0 0 8 4 1 0 0 0 0 8 5 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 8 11 1 1 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 13 15 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 M END " f 0 5 4 0 1 2 1 NA 7 3 InChI=1S/C9H11FN2O5/c1-3-5(13)6(14)8(17-3)12-2-4(10)7(15)11-9(12)16/h2-3,5-6,8,13-14H,1H3,(H,11,15,16)/t3-,5-,6-,8-/m1/s1 C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=C(F)C(=O)NC1=O 12 ZWAOHEXOSAUJHY-ZIYNGMLESA-N 905 C12H10N2O4 246.222 3382 1.53 -3.43 13411-16-0 92.08 0 nifurpirinol nifur- " -INDIGO-08151712092D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.3112 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0256 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4033 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7421 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0850 -3.1178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6408 -4.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7421 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4546 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4719 -4.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4546 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1711 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4546 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4546 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1711 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4546 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1690 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1690 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 M CHG 2 13 1 16 -1 M END " f 9 1 2 0 0 0 4 NA 6 1 InChI=1S/C12H10N2O4/c15-8-10-3-1-2-9(13-10)4-5-11-6-7-12(18-11)14(16)17/h1-7,15H,8H2/b5-4+ OCC1=NC(\C=C\C2=CC=C(O2)[N+]([O-])=O)=CC=C1 13 JQKHJQJVKRFMCO-SNAWJCMRSA-N 906 C10H10N6O2 246.23 264 0.19 -2.49 62973-76-6 115.44 0 azanidazole -nidazole " -INDIGO-08151712092D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.3110 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0250 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4030 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7390 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0864 -2.7047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6424 -3.9814 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7390 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4510 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0864 -1.8802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7390 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4731 -3.9814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4510 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1671 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4531 -2.7968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4510 -0.7365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1671 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4531 -1.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1671 -3.2101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 M CHG 2 14 1 17 -1 M END " f 7 1 2 0 0 0 3 NA 8 1 InChI=1S/C10H10N6O2/c1-15-8(13-6-9(15)16(17)18)3-2-7-4-5-12-10(11)14-7/h2-6H,1H3,(H2,11,12,14)/b3-2+ CN1C(\C=C\C2=NC(N)=NC=C2)=NC=C1[N+]([O-])=O 13 LHIALLMPKJMSIQ-NSCUHMNNSA-N 911 C6H14O6S2 246.29 438 -0.59 -1.68 55-98-1 86.74 0 busulfan 16 -sulfan " -INDIGO-08151712092D 14 13 0 0 0 0 0 0 0 0999 V2000 -1.7883 -1.8641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -1.4524 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -1.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -1.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9150 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0894 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -1.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -1.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7883 -1.4524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -1.8641 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -1.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9150 -2.5790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0894 -2.5790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 2 0 0 0 0 M END " An alkylating agent having a selective immunosuppressive effect on BONE MARROW. It has been used in the palliative treatment of chronic myeloid leukemia (MYELOID LEUKEMIA, CHRONIC), but although symptomatic relief is provided, no permanent remission is brought about. According to the Fourth Annual Report on Carcinogens (NTP 85-002, 1985), busulfan is listed as a known carcinogen. f 0 6 0 0 0 0 7 NA 6 0 InChI=1S/C6H14O6S2/c1-13(7,8)11-5-3-4-6-12-14(2,9)10/h3-6H2,1-2H3 CS(=O)(=O)OCCCCOS(C)(=O)=O 6 16 COVZYZSDYWQREU-UHFFFAOYSA-N OFP 912 C14H18N2O2 246.31 3418 2.07 -3.93 30653-83-9 64.35 0 parsalmide -sal- " -INDIGO-08151712092D 18 18 0 0 0 0 0 0 0 0999 V2000 -0.5304 -2.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2448 -2.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2448 -3.5947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5304 -4.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1841 -3.5947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1841 -2.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9593 -2.3571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8986 -4.0071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8986 -4.8321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6131 -5.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3275 -5.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8986 -2.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8986 -1.5321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6131 -2.7696 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3275 -2.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0420 -2.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7565 -2.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4709 -2.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 3 0 0 0 0 6 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 M END " anti-inflammatory analgesic with possible antianxiety action; minor descriptor (79-86); on-line & INDEX MEDICUS search BENZAMIDES (79-86) f 6 5 1 2 0 1 6 NA 4 2 InChI=1S/C14H18N2O2/c1-3-5-8-16-14(17)12-10-11(15)6-7-13(12)18-9-4-2/h2,6-7,10H,3,5,8-9,15H2,1H3,(H,16,17) CCCCNC(=O)C1=CC(N)=CC=C1OCC#C 9 DXHYQIJBUNRPJT-UHFFFAOYSA-N 913 C14H18N2O2 246.31 3376 0.64 -2.54 77191-36-7 49.41 0 nefiracetam -racetam " -INDIGO-08151712092D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.3726 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3726 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3419 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0870 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3419 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3419 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0584 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0870 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3726 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0584 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0584 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7708 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4340 -4.9541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7708 -4.9541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7708 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3603 -4.7268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7001 -5.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5333 -5.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 10 15 2 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 17 18 1 0 0 0 0 M END " antagonizes amnestic effects of picrotoxin or bicuculline; structure given in first source f 6 6 2 0 0 2 3 NA 4 1 InChI=1S/C14H18N2O2/c1-10-5-3-6-11(2)14(10)15-12(17)9-16-8-4-7-13(16)18/h3,5-6H,4,7-9H2,1-2H3,(H,15,17) CC1=CC=CC(C)=C1NC(=O)CN1CCCC1=O 14 NGHTXZCKLWZPGK-UHFFFAOYSA-N 4751 4977 541502-14-1 siltuximab 4 -ximab a chimeric anti-interleukin-6 antibody for treatment of multiple myeloma and renal cell carcinoma; in phase I and phase II clinical trials. It was investigated for its potential to combat cytokine release syndrome (CRS) in patients with severely ill COVID-19 but the efficacy and safety of siltuximab in the treatment of COVID-19 were not established. f NA 2 914 C15H22N2O 246.354 1808 1.91 -2.3 92623-85-3 46.33 0 milnacipran 19 " -INDIGO-08151712092D 18 19 0 0 0 0 0 0 0 0999 V2000 -5.1150 -0.8957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8295 -1.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8295 -2.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1150 -2.5457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4005 -2.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4005 -1.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6861 -0.8957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9716 -1.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2736 -0.1812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0985 -0.1812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8130 0.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5275 -0.1812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2571 -0.8957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9716 -2.1332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5427 -1.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2571 -0.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5426 0.3418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8282 -0.8957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 7 6 1 0 0 0 0 7 8 1 0 0 0 0 10 9 1 0 0 0 0 7 9 1 0 0 0 0 10 7 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 M END " A cyclopropanecarboxamide serotonin and norepinephrine reuptake inhibitor (SNRI) that is used in the treatment of FIBROMYALGIA. t 6 8 1 0 0 1 5 NA 3 1 InChI=1S/C15H22N2O/c1-3-17(4-2)14(18)15(10-13(15)11-16)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11,16H2,1-2H3 CCN(CC)C(=O)C1(CC1CN)C1=CC=CC=C1 11 8 GJJFMKBJSRMPLA-UHFFFAOYSA-N OFP 915 C15H22N2O 246.354 1700 2.1 -2.6 96-88-8 32.34 0 mepivacaine 33 -caine " -INDIGO-08151712092D 19 20 0 0 0 0 0 0 0 0999 V2000 0.0000 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -2.7984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 5 2 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 11 17 2 0 0 0 0 13 17 1 0 0 0 0 15 18 1 0 0 0 0 16 18 1 0 0 0 0 5 19 1 0 0 0 0 M END " A local anesthetic that is chemically related to BUPIVACAINE but pharmacologically related to LIDOCAINE. It is indicated for infiltration, nerve block, and epidural anesthesia. Mepivacaine is effective topically only in large doses and therefore should not be used by this route. (From AMA Drug Evaluations, 1994, p168) t 6 8 1 0 0 1 2 NA 3 1 InChI=1S/C15H22N2O/c1-11-7-6-8-12(2)14(11)16-15(18)13-9-4-5-10-17(13)3/h6-8,13H,4-5,9-10H2,1-3H3,(H,16,18) CN1CCCCC1C(=O)NC1=C(C)C=CC=C1C 12 24 INWLQCZOYSRPNW-UHFFFAOYSA-N OFP 916 C8H8Cl2N4O 247.08 1345 1.53 -3.41 24047-25-4 80.5 0 guanoxabenz guan- " -INDIGO-08151712092D 15 15 0 0 0 0 0 0 0 0999 V2000 -0.7165 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.7370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -3.2120 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 4 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 7 13 2 0 0 0 0 9 14 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 M END " f 6 0 2 0 2 2 2 NA 5 4 InChI=1S/C8H8Cl2N4O/c9-6-2-1-3-7(10)5(6)4-12-13-8(11)14-15/h1-4,15H,(H3,11,13,14) ONC(=N)NN=CC1=C(Cl)C=CC=C1Cl 10 QKIQJNNDIWGVEH-UHFFFAOYSA-N 917 C8H10NO6P 247.143 3506 -0.57 -1.64 54-47-7 116.95 0 pyridoxal phosphate " -INDIGO-08151712092D 16 16 0 0 0 0 0 0 0 0999 V2000 -0.3582 -1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.8629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -1.4514 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3757 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.8629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2007 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -3.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.8629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.6879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.9264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4995 -3.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 10 13 2 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 15 2 0 0 0 0 15 16 1 0 0 0 0 M END " This is the active form of VITAMIN B 6 serving as a coenzyme for synthesis of amino acids, neurotransmitters (serotonin, norepinephrine), sphingolipids, aminolevulinic acid. During transamination of amino acids, pyridoxal phosphate is transiently converted into pyridoxamine phosphate (PYRIDOXAMINE). f 5 2 1 0 0 1 4 NA 7 3 InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14) CC1=NC=C(COP(O)(O)=O)C(C=O)=C1O 9 NGVDGCNFYWLIFO-UHFFFAOYSA-N 918 C8H10FN3O3S 247.24 1003 -1.29 -2.09 143491-57-0 88.15 0 emtricitabine 45 -citabine " -INDIGO-08151712092D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.3241 0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0386 -0.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0386 -0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3241 -1.3259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3904 -0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3904 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3241 -2.1509 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9915 -2.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7366 -3.4204 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0884 -3.4204 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3433 -2.6358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1048 0.3241 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3241 1.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7530 -1.3259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0386 -1.7384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5733 -4.0879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3938 -4.0016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2861 -4.1555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 7 4 1 1 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 6 12 1 0 0 0 0 1 13 1 0 0 0 0 3 14 2 0 0 0 0 7 15 1 6 0 0 0 10 16 1 1 0 0 0 16 17 1 0 0 0 0 10 18 1 6 0 0 0 M END " A deoxycytidine analog and REVERSE TRANSCRIPTASE INHIBITOR with antiviral activity against HIV-1 and HEPATITIS B viruses. It is used to treat HIV INFECTIONS. f 0 4 4 0 1 2 2 NA 6 2 InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m0/s1 NC1=NC(=O)N(C=C1F)[C@@H]1CS[C@H](CO)O1 11 38 XQSPYNMVSIKCOC-NTSWFWBYSA-N OFP 4752 4978 185243-69-0 etanercept 12 -nercept A recombinant version of soluble human TNF receptor fused to an IgG FC fragment that binds specifically to TUMOR NECROSIS FACTOR and inhibits its binding with endogenous TNF receptors. It prevents the inflammatory effect of TNF and is used to treat RHEUMATOID ARTHRITIS; PSORIATIC ARTHRITIS and ANKYLOSING SPONDYLITIS. f NA 3 919 C8H13N3O4S 247.27 2671 -0.32 -1.91 19387-91-8 97.78 0 tinidazole 19 -nidazole " -INDIGO-08151712092D 16 16 0 0 0 0 0 0 0 0999 V2000 0.0573 -2.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7713 -2.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6567 -2.0111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4853 -2.4244 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4874 -2.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3887 -1.2398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1993 -2.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8986 -3.1384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0741 -3.1384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2014 -2.4244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7247 -1.2398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4030 -1.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0434 -0.7365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9134 -2.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2014 -3.2489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9154 -2.0111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 6 13 2 0 0 0 0 7 14 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 M CHG 2 10 1 16 -1 M END " A nitroimidazole alkylating agent that is used as an antitrichomonal agent against TRICHOMONAS VAGINALIS; ENTAMOEBA HISTOLYTICA; and GIARDIA LAMBLIA infections. It also acts as an antibacterial agent for the treatment of BACTERIAL VAGINOSIS and anaerobic bacterial infections. f 3 5 0 0 0 0 5 NA 7 0 InChI=1S/C8H13N3O4S/c1-3-16(14,15)5-4-10-7(2)9-6-8(10)11(12)13/h6H,3-5H2,1-2H3 CCS(=O)(=O)CCN1C(C)=NC=C1[N+]([O-])=O 8 11 HJLSLZFTEKNLFI-UHFFFAOYSA-N OFP 920 C15H21NO2 247.338 3908 4.36 -3.2 53449-58-4 39.19 0 ciclonicate -nicate " -INDIGO-08151712092D 18 19 0 0 0 0 0 0 0 0999 V2000 0.0000 -3.1014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -2.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -2.6896 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7149 -1.8641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -3.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -1.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4319 -3.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -3.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1468 -2.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4319 -1.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -2.6896 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1468 -4.3407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -3.1014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -1.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -3.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -3.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8485 -0.8669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0152 -0.8669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 1 1 1 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 11 7 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 6 0 0 0 12 16 1 0 0 0 0 13 16 2 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 M END " antilipolytic & myolytic; RN given refers to trans-isomer f 5 9 1 0 0 1 3 NA 3 0 InChI=1S/C15H21NO2/c1-11-7-13(9-15(2,3)8-11)18-14(17)12-5-4-6-16-10-12/h4-6,10-11,13H,7-9H2,1-3H3/t11-,13-/m1/s1 C[C@@H]1C[C@H](CC(C)(C)C1)OC(=O)C1=CN=CC=C1 12 GQSGZTBDVNUIQS-DGCLKSJQSA-N 921 C15H21NO2 247.338 1690 2.23 -2.35 57-42-1 29.54 0 pethidine 36 -eridine " -INDIGO-08151712092D 18 19 0 0 0 0 0 0 0 0999 V2000 0.0020 -1.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -0.7472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -0.7472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -2.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4350 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -3.3716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -2.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -2.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1474 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -3.7831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 -2.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -1.3081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -2.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 -3.3716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -0.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -2.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -3.7831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -1.3081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 16 18 1 0 0 0 0 M END " A narcotic analgesic that can be used for the relief of most types of moderate to severe pain, including postoperative pain and the pain of labor. Prolonged use may lead to dependence of the morphine type; withdrawal symptoms appear more rapidly than with morphine and are of shorter duration. f 6 8 1 0 0 1 4 NA 3 0 InChI=1S/C15H21NO2/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3 CCOC(=O)C1(CCN(C)CC1)C1=CC=CC=C1 12 11 XADCESSVHJOZHK-UHFFFAOYSA-N OFP 922 C15H21NO2 247.338 1526 1.17 -1.91 469-79-4 40.54 0 ketobemidone " -INDIGO-08151712092D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.3583 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -2.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7933 -1.1362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -3.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -2.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -2.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.3594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -2.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -0.8844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.5344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 18 1 0 0 0 0 M END " f 6 8 1 0 0 1 3 NA 3 1 InChI=1S/C15H21NO2/c1-3-14(18)15(7-9-16(2)10-8-15)12-5-4-6-13(17)11-12/h4-6,11,17H,3,7-10H2,1-2H3 CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1 11 ALFGKMXHOUSVAD-UHFFFAOYSA-N 923 C30H42N2O4 494.676 1436 60607-68-3 indenolol -olol f NA 930 C12H12N2O2S 248.3 782 0.89 -2.94 80-08-0 86.18 0 dapsone 43 -dapsone " -INDIGO-08151712092D 17 18 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.4514 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4115 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4135 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -3.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -3.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.1014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.1014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 M END " A sulfone active against a wide range of bacteria but mainly employed for its actions against MYCOBACTERIUM LEPRAE. Its mechanism of action is probably similar to that of the SULFONAMIDES which involves inhibition of folic acid synthesis in susceptible organisms. It is also used with PYRIMETHAMINE in the treatment of malaria. (From Martindale, The Extra Pharmacopoeia, 30th ed, p157-8) f 12 0 0 0 0 0 2 NA 4 2 InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2 NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(N)C=C1 14 29 MQJKPEGWNLWLTK-UHFFFAOYSA-N OFP 924 C16H25NO 247.382 3694 3.52 -3.59 1506-12-3 32.26 0 butidrine -drine " -INDIGO-08151712092D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.0041 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7188 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -1.5625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4314 -1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7188 -2.8055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1440 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4314 -3.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8546 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1440 -2.8055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8587 -1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5693 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8587 -3.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5713 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5713 -2.8055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 13 2 0 0 0 0 11 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 17 18 1 0 0 0 0 M END " f 6 10 0 0 0 0 5 NA 2 2 InChI=1S/C16H25NO/c1-3-12(2)17-11-16(18)15-9-8-13-6-4-5-7-14(13)10-15/h8-10,12,16-18H,3-7,11H2,1-2H3 CCC(C)NCC(O)C1=CC=C2CCCCC2=C1 10 GVNYSERWAKVROD-UHFFFAOYSA-N 942 C15H23NO2 249.354 3713 2.38 -1.97 63269-31-8 43.7 0 ciramadol -adol- " -INDIGO-08151712092D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.3583 -2.1413 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3583 -1.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.5549 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3562 -2.5549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.1413 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0727 -3.3799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.1413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.3799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.3163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.5549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -2.5549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.3799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -2.1413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.3799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -2.9663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 3 1 1 1 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 7 3 1 0 0 0 0 3 8 1 0 0 0 0 3 19 1 6 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 7 11 1 1 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 12 16 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 18 1 0 0 0 0 M END " benzylamine analgesics; structure given in fourth source f 6 9 0 0 0 0 3 NA 3 2 InChI=1S/C15H23NO2/c1-16(2)15(11-6-5-7-12(17)10-11)13-8-3-4-9-14(13)18/h5-7,10,13-15,17-18H,3-4,8-9H2,1-2H3/t13-,14+,15-/m0/s1 CN(C)[C@H]([C@H]1CCCC[C@H]1O)C1=CC(O)=CC=C1 10 UVTLONZTPXCUPU-ZNMIVQPWSA-N 925 C10H7F3O4 248.157 2744 2.08 -2.55 322-79-2 63.6 0 triflusal -sal " -INDIGO-08151712092D 17 17 0 0 0 0 0 0 0 0999 V2000 -1.4289 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1414 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.3870 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8425 -1.2590 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0175 -1.2590 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 M END " inhibits platelet aggregation similarly to aspirin; structure f 6 2 2 0 3 2 4 NA 4 1 InChI=1S/C10H7F3O4/c1-5(14)17-8-4-6(10(11,12)13)2-3-7(8)9(15)16/h2-4H,1H3,(H,15,16) CC(=O)OC1=C(C=CC(=C1)C(F)(F)F)C(O)=O 9 RMWVZGDJPAKBDE-UHFFFAOYSA-N 926 C10H8N4O4 248.198 1946 1.97 -3.11 21721-92-6 109.46 0 nitrefazole nitr- " -INDIGO-08151712092D 18 19 0 0 0 0 0 0 0 0999 V2000 0.5241 -1.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2702 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5364 -2.7452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9233 -1.4678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3675 -2.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1781 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6070 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1781 -3.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8946 -2.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3215 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8946 -4.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6070 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3215 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0359 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6070 -3.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3215 -4.3953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3215 -5.2203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0359 -3.9838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 M CHG 4 10 1 13 -1 16 1 17 -1 M END " f 9 1 0 0 0 0 3 NA 8 0 InChI=1S/C10H8N4O4/c1-7-11-10(14(17)18)6-12(7)8-2-4-9(5-3-8)13(15)16/h2-6H,1H3 CC1=NC(=CN1C1=CC=C(C=C1)[N+]([O-])=O)[N+]([O-])=O 13 NMTBSNPBIGRZBL-UHFFFAOYSA-N 928 C13H16N2O3 248.282 72 1.86 -3.5 13402-08-9 75.27 0 acetylpheneturide " -INDIGO-08151712092D 18 18 0 0 0 0 0 0 0 0999 V2000 -0.7149 -2.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -3.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -2.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -2.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -3.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -3.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -4.2997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -0.7374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -3.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 M END " t 6 4 3 0 0 3 3 NA 5 2 InChI=1S/C13H16N2O3/c1-3-11(10-7-5-4-6-8-10)12(17)15-13(18)14-9(2)16/h4-8,11H,3H2,1-2H3,(H2,14,15,16,17,18) CCC(C(=O)NC(=O)NC(C)=O)C1=CC=CC=C1 13 GBPZSCQLDXUGNO-UHFFFAOYSA-N 929 C12H12N2O2S 248.3 1014 2.25 -3.56 77671-31-9 58.2 0 enoximone " -INDIGO-08151712092D 17 18 0 0 0 0 0 0 0 0999 V2000 -0.3687 -1.5627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3687 -0.7373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0835 -1.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3461 -1.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3518 -2.7465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7389 -1.4685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3461 -2.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0609 -1.5627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8786 -3.4224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1833 -2.7465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4209 -1.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0609 -3.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7757 -1.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2053 -1.7184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7757 -2.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4905 -3.2135 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2053 -2.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 10 11 1 0 0 0 0 11 14 2 0 0 0 0 12 15 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 M END " A selective phosphodiesterase inhibitor with vasodilating and positive inotropic activity that does not cause changes in myocardial oxygen consumption. It is used in patients with CONGESTIVE HEART FAILURE. f 6 2 4 0 0 2 3 NA 4 2 InChI=1S/C12H12N2O2S/c1-7-10(14-12(16)13-7)11(15)8-3-5-9(17-2)6-4-8/h3-6H,1-2H3,(H2,13,14,16) CSC1=CC=C(C=C1)C(=O)C1=C(C)NC(=O)N1 13 ZJKNESGOIKRXQY-UHFFFAOYSA-N 932 C14H20N2O2 248.326 2176 1.67 -2.46 13523-86-9 57.28 0 pindolol 16 -olol " -INDIGO-08151712092D 18 19 0 0 0 0 0 0 0 0999 V2000 1.0707 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -4.0370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 14 2 0 0 0 0 12 16 1 0 0 0 0 13 15 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 M END " A moderately lipophilic beta blocker (ADRENERGIC BETA-ANTAGONISTS). It is non-cardioselective and has intrinsic sympathomimetic actions, but little membrane-stabilizing activity. (From Martindale, The Extra Pharmocopoeia, 30th ed, p638) t 8 6 0 0 0 0 6 NA 4 3 InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3 CC(C)NCC(O)COC1=CC=CC2=C1C=CN2 10 9 JZQKKSLKJUAGIC-UHFFFAOYSA-N OFP 933 C14H20N2O2 248.326 430 1.74 -3.21 34915-68-9 65.28 0 bunitrolol -olol " -INDIGO-08151712092D 18 18 0 0 0 0 0 0 0 0999 V2000 1.0154 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3009 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0154 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4135 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7299 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3009 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1280 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4135 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4443 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7299 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3009 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8424 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1220 -2.3860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0154 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5569 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2714 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5569 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2714 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 9 13 3 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 M END " t 6 7 0 1 0 0 6 NA 4 2 InChI=1S/C14H20N2O2/c1-14(2,3)16-9-12(17)10-18-13-7-5-4-6-11(13)8-15/h4-7,12,16-17H,9-10H2,1-3H3 CC(C)(C)NCC(O)COC1=C(C=CC=C1)C#N 7 VCVQSRCYSKKPBA-UHFFFAOYSA-N 934 C15H24N2O 248.37 3633 2.45 -2.7 616-68-2 32.34 0 trimecaine -caine " -INDIGO-08151712092D 18 18 0 0 0 0 0 0 0 0999 V2000 1.0707 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 10 15 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 M END " Acetanilide derivative used as a local anesthetic. f 6 8 1 0 0 1 5 NA 3 1 InChI=1S/C15H24N2O/c1-6-17(7-2)10-14(18)16-15-12(4)8-11(3)9-13(15)5/h8-9H,6-7,10H2,1-5H3,(H,16,18) CCN(CC)CC(=O)NC1=C(C)C=C(C)C=C1C 8 GOZBHBFUQHMKQB-UHFFFAOYSA-N 935 C12H13ClN4 248.71 2332 3 -3.14 58-14-0 77.82 0 pyrimethamine 15 " -INDIGO-08151712092D 17 18 0 0 0 0 0 0 0 0999 V2000 0.3583 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.6235 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 M END " One of the FOLIC ACID ANTAGONISTS that is used as an antimalarial or with a sulfonamide to treat toxoplasmosis. f 10 2 0 0 1 0 2 NA 4 2 InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17) CCC1=NC(N)=NC(N)=C1C1=CC=C(Cl)C=C1 12 15 WKSAUQYGYAYLPV-UHFFFAOYSA-N OFP 936 C4H13NO7P2 249.096 112 -3.79 -1.17 66376-36-1 161.31 1 alendronic acid 69 -dronic acid " -INDIGO-08151712092D 14 13 0 0 0 0 0 0 0 0999 V2000 3.3000 -2.2539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -1.6500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 M END " A nonhormonal medication for the treatment of postmenopausal osteoporosis in women. This drug builds healthy bone, restoring some of the bone loss as a result of osteoporosis. f 0 4 0 0 0 0 5 NA 8 6 InChI=1S/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12) NCCCC(O)(P(O)(O)=O)P(O)(O)=O 2 46 OGSPWJRAVKPPFI-UHFFFAOYSA-N OFP 937 C16H11NO2 249.269 3101 4.28 -3.85 132-60-5 50.19 0 cinchophen -quine " -INDIGO-08151712092D 19 21 0 0 0 0 0 0 0 0999 V2000 -0.3582 -4.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -4.8722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -4.8722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -3.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -3.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -3.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.9714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -3.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 11 14 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 M END " f 15 0 1 0 0 1 2 NA 3 1 InChI=1S/C16H11NO2/c18-16(19)13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H,(H,18,19) OC(=O)C1=CC(=NC2=CC=CC=C12)C1=CC=CC=C1 18 YTRMTPPVNRALON-UHFFFAOYSA-N 938 C11H11N3O2S 249.29 2524 0.84 -3.03 144-83-2 85.08 0 sulfapyridine sulfa- " -INDIGO-08151712092D 17 18 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.9734 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4135 -1.2590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4115 -1.2590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 M END " Antibacterial, potentially toxic, used to treat certain skin diseases. f 11 0 0 0 0 0 2 NA 5 2 InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14) NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=CC=N1 15 GECHUMIMRBOMGK-UHFFFAOYSA-N OFM 939 C8H11NO4S2 249.3 1041 -0.21 -1.71 84611-23-4 83.47 0 erdosteine -steine " -INDIGO-08151712092D 15 15 0 0 0 0 0 0 0 0999 V2000 -1.2521 -2.6453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5381 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9661 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1760 -2.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5381 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6981 -1.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7967 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8900 -2.2321 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9063 -1.2337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3528 -0.9554 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0341 -1.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6040 -2.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3180 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0341 -2.6453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3180 -1.4076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M END " f 0 5 3 0 0 3 5 NA 5 2 InChI=1S/C8H11NO4S2/c10-6(3-14-4-7(11)12)9-5-1-2-15-8(5)13/h5H,1-4H2,(H,9,10)(H,11,12) OC(=O)CSCC(=O)NC1CCSC1=O 8 QGFORSXNKQLDNO-UHFFFAOYSA-N 940 C16H15N3 249.317 1027 2.15 -3.18 80012-43-7 41.62 0 epinastine 6 -astine " -INDIGO-08151712092D 20 23 0 0 0 0 0 0 0 0999 V2000 0.9972 -0.7356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4148 -1.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4148 -2.7401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4148 -1.3159 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4148 -2.7401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1259 -3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8296 -2.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1259 -3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1259 -3.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8370 -2.7401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1259 -3.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8390 -2.7401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.6364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8370 -4.3994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5501 -3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8390 -4.3994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5501 -3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5501 -3.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5501 -3.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2398 -2.7401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 14 18 2 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 17 19 1 0 0 0 0 5 20 1 0 0 0 0 M END " direct H1-receptor antagonist and an inhibitor of the release of histamine from the mast cell, indicated for the prevention of itching associated with allergic conjunctivitis t 12 3 1 0 0 1 0 NA 3 1 InChI=1S/C16H15N3/c17-16-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)19(15)16/h1-8,15H,9-10H2,(H2,17,18) NC1=NCC2N1C1=C(CC3=C2C=CC=C3)C=CC=C1 21 6 WHWZLSFABNNENI-UHFFFAOYSA-N OFP 4753 4979 180288-69-1 trastuzumab 13 -zumab The HER2 (or c-erbB2) proto-oncogene encodes a transmembrane receptor protein of 185 kDa, which is structurally related to the epidermal growth factor receptor. Trastuzumab products have been shown, in both in vitro assays and in animals, to inhibit the proliferation of human tumor cells that overexpress HER2. Trastuzumab products are mediators of antibody-dependent cellular cytotoxicity (ADCC). In vitro, trastuzumab product-mediated ADCC has been shown to be preferentially exerted on HER2 overexpressing cancer cells compared with cancer cells that do not overexpress HER2. f NA 7 941 C15H23NO2 249.354 3986 2.58 -3.35 82821-47-4 49.33 0 mabuprofen -profen " -INDIGO-08151712092D 18 18 0 0 0 0 0 0 0 0999 V2000 -0.3583 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9306 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2141 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9285 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2141 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 M END " t 6 8 1 0 0 1 6 NA 3 2 InChI=1S/C15H23NO2/c1-11(2)10-13-4-6-14(7-5-13)12(3)15(18)16-8-9-17/h4-7,11-12,17H,8-10H2,1-3H3,(H,16,18) CC(C)CC1=CC=C(C=C1)C(C)C(=O)NCCO 8 JVGUNCHERKJFCM-UHFFFAOYSA-N 944 C18H19N 249.357 324 3.62 -5.47 17243-39-9 12.03 0 benzoctamine " -INDIGO-08151712092D 19 22 0 0 0 0 0 0 0 0999 V2000 -0.0020 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -0.7372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4273 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7147 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2949 -2.6580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7147 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4273 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2990 -3.0143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4273 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1399 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1399 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 13 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 14 18 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 19 2 0 0 0 0 M END " minor descriptor (72); major descriptor (73-86); on line search ANTHRACENES (72-86); INDEX MEDICUS search ANTHRACENES (72); BENZOCTAMINE (73-86) f 12 6 0 0 0 0 2 NA 1 1 InChI=1S/C18H19N/c1-19-12-18-11-10-13(14-6-2-4-8-16(14)18)15-7-3-5-9-17(15)18/h2-9,13,19H,10-12H2,1H3 CNCC12CCC(C3=CC=CC=C13)C1=C2C=CC=C1 19 GNRXCIONJWKSEA-UHFFFAOYSA-N 945 C13H8F2O3 250.201 880 4.4 -3.55 22494-42-4 57.53 0 diflunisal 9 -sal " -INDIGO-08151712092D 18 19 0 0 0 0 0 0 0 0999 V2000 -1.0727 -2.3870 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.8619 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 2 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 M END " A salicylate derivative and anti-inflammatory analgesic with actions and side effects similar to those of ASPIRIN. f 12 0 1 0 2 1 2 NA 3 2 InChI=1S/C13H8F2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18) OC(=O)C1=C(O)C=CC(=C1)C1=C(F)C=C(F)C=C1 13 9 HUPFGZXOMWLGNK-UHFFFAOYSA-N OFP 946 C12H10O6 250.206 1724 1.14 -2.66 52814-39-8 93.06 0 metesculetol " -INDIGO-08151712092D 18 19 0 0 0 0 0 0 0 0999 V2000 1.7857 -3.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7857 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0710 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4983 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0710 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3584 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4983 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3584 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7857 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3543 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2130 -0.7393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3543 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 -2.3959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 -0.7393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7836 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4983 -2.3959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2130 -1.9843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4983 -3.2211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 M END " f 6 2 4 0 0 2 3 NA 6 2 InChI=1S/C12H10O6/c1-6-2-12(16)18-9-4-8(13)10(3-7(6)9)17-5-11(14)15/h2-4,13H,5H2,1H3,(H,14,15) CC1=CC(=O)OC2=CC(O)=C(OCC(O)=O)C=C12 13 VVDLFTOOMLZFRO-UHFFFAOYSA-N 948 C14H10N4O 250.261 1987 0.67 -3.45 106730-54-5 70.19 0 olprinone -rinone " -INDIGO-08151712092D 19 21 0 0 0 0 0 0 0 0999 V2000 3.5652 3.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8507 3.0938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8507 2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5652 1.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2796 2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2796 3.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0661 2.0138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5812 2.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0661 3.3487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9941 3.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7086 3.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4231 3.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4231 4.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7086 4.7438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9941 4.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1376 4.7438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1375 3.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8520 2.6813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2797 4.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 2 9 1 0 0 0 0 3 7 2 0 0 0 0 6 10 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 13 16 2 0 0 0 0 12 17 1 0 0 0 0 17 18 3 0 0 0 0 15 19 1 0 0 0 0 M END " f 7 1 5 1 0 1 1 NA 5 1 InChI=1S/C14H10N4O/c1-9-12(6-11(7-15)14(19)17-9)10-2-3-13-16-4-5-18(13)8-10/h2-6,8H,1H3,(H,17,19) CC1=C(C=C(C#N)C(=O)N1)C1=CN2C=CN=C2C=C1 18 JPAWFIIYTJQOKW-UHFFFAOYSA-N 949 C10H10N4O2S 250.28 2500 0.1 -2.62 68-35-9 97.97 0 sulfadiazine 1 sulfa- " -INDIGO-08151712092D 17 18 0 0 0 0 0 0 0 0999 V2000 2.8579 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0329 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6829 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 M END " One of the short-acting SULFONAMIDES used in combination with PYRIMETHAMINE to treat toxoplasmosis in patients with acquired immunodeficiency syndrome and in newborns with congenital infections. f 10 0 0 0 0 0 2 NA 6 2 InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14) NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=N1 15 1 SEEPANYCNGTZFQ-UHFFFAOYSA-N OFP 950 C13H18N2O3 250.298 1360 2.43 -2.89 509-86-4 75.27 0 heptabarb -barb " -INDIGO-08151712092D 18 19 0 0 0 0 0 0 0 0999 V2000 0.2109 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9253 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2109 -2.6469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2109 -3.4719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9273 -2.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5036 -2.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5036 -3.8834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9273 -3.8834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9273 -1.4084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6397 -2.6469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0174 -2.8782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6858 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6397 -3.4719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8424 -2.8782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -1.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3562 -3.8834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3583 -2.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1720 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 8 13 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 17 18 1 0 0 0 0 M END " f 0 8 5 0 0 3 2 NA 5 2 InChI=1S/C13H18N2O3/c1-2-13(9-7-5-3-4-6-8-9)10(16)14-12(18)15-11(13)17/h7H,2-6,8H2,1H3,(H2,14,15,16,17,18) CCC1(C(=O)NC(=O)NC1=O)C1=CCCCCC1 14 PAZQYDJGLKSCSI-UHFFFAOYSA-N 951 C16H14N2O 250.301 1739 2.75 -3.79 72-44-6 32.67 0 methaqualone " -INDIGO-08151712092D 19 21 0 0 0 0 0 0 0 0999 V2000 -0.4137 -3.2252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4137 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2990 -1.9843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1263 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2990 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1058 -2.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1263 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8389 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0136 -0.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4137 -0.7372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1201 -3.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8123 -2.0252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8389 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5515 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4054 -3.6839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8409 -3.6737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5351 -2.4225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5515 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5494 -3.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 13 18 1 0 0 0 0 14 18 2 0 0 0 0 16 19 2 0 0 0 0 17 19 1 0 0 0 0 M END " A quinazoline derivative with hypnotic and sedative properties. It has been withdrawn from the market in many countries because of problems with abuse. (From Martindale, The Extra Pharmacopoeia, 30th ed, p604) f 12 2 2 0 0 2 0 NA 3 0 InChI=1S/C16H14N2O/c1-11-7-3-6-10-15(11)18-12(2)17-14-9-5-4-8-13(14)16(18)19/h3-10H,1-2H3 CC1=C(C=CC=C1)N1C(C)=NC2=CC=CC=C2C1=O 18 JEYCTXHKTXCGPB-UHFFFAOYSA-N 952 C6H10N4O3S2 250.29 3693 0.08 -2.22 16790-49-1 115.04 0 butazolamide " -INDIGO-08151712092D 15 15 0 0 0 0 0 0 0 0999 V2000 0.1926 -0.8296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9075 -1.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5224 -1.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6224 -0.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9075 -2.0669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7907 -2.0136 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1758 -0.7374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3373 -1.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6224 -2.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8600 -1.2414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0522 -0.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3373 -2.4274 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0522 -2.0136 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7490 -3.1423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9235 -3.1423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 2 0 0 0 0 M END " f 2 3 1 0 0 1 4 NA 7 2 InChI=1S/C6H10N4O3S2/c1-2-3-4(11)8-5-9-10-6(14-5)15(7,12)13/h2-3H2,1H3,(H2,7,12,13)(H,8,9,11) CCCC(=O)NC1=NN=C(S1)S(N)(=O)=O 9 HZIYHIRJHYIRQO-UHFFFAOYSA-N 954 C15H22O3 250.338 1285 3.94 -3.95 25812-30-0 46.53 0 gemfibrozil 70 " -INDIGO-08151712092D 18 18 0 0 0 0 0 0 0 0999 V2000 1.4506 -1.9989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7365 -1.5856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4506 -2.8234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0225 -1.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1625 -3.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7345 -3.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6915 -1.5856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8786 -2.8234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1625 -4.0591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7345 -4.0591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4056 -1.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4506 -4.4724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0205 -4.4724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1666 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8807 -1.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1666 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8181 -2.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9931 -2.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 M END " A lipid-regulating agent that lowers elevated serum lipids primarily by decreasing serum triglycerides with a variable reduction in total cholesterol. f 6 8 1 0 0 1 6 NA 3 1 InChI=1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17) CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1 7 70 HEMJJKBWTPKOJG-UHFFFAOYSA-N OFP 955 C14H22N2O2 250.342 3789 3 -3.21 2188-67-2 64.35 0 naepaine -caine " -INDIGO-08151712092D 18 18 0 0 0 0 0 0 0 0999 V2000 -1.7883 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9330 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -1.5630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9330 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7883 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6479 -3.2140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9330 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6479 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 M END " f 6 7 1 0 0 1 9 NA 4 2 InChI=1S/C14H22N2O2/c1-2-3-4-9-16-10-11-18-14(17)12-5-7-13(15)8-6-12/h5-8,16H,2-4,9-11,15H2,1H3 CCCCCNCCOC(=O)C1=CC=C(N)C=C1 8 UYXHCVFXDBNRQW-UHFFFAOYSA-N 956 C14H22N2O2 250.342 2392 2.1 -2.09 123441-03-2 32.78 0 rivastigmine 93 -stigmine " -INDIGO-08151712092D 18 18 0 0 1 0 0 0 0 0999 V2000 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0013 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 6 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 M END " A carbamate-derived reversible CHOLINESTERASE INHIBITOR that is selective for the CENTRAL NERVOUS SYSTEM and is used for the treatment of DEMENTIA in ALZHEIMER DISEASE and PARKINSON DISEASE. f 6 7 1 0 0 1 5 NA 4 0 InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1 CCN(C)C(=O)OC1=CC=CC(=C1)[C@H](C)N(C)C 9 31 XSVMFMHYUFZWBK-NSHDSACASA-N OFP 957 C17H18N2 250.345 196 3.55 -4.22 17590-01-1 35.82 0 amfetaminil -orex " -INDIGO-08151712092D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.6235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.5325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 3 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 11 14 2 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 M END " a supposedly insoluble amphetamine complex that may release amphetamine; proposed as central nervous system stimulant; minor desriptor (78-86); on line & INDEX MEDICUS search AMPHETAMINES (75-86); RN given refers to parent compound f 12 4 0 1 0 0 5 NA 2 1 InChI=1S/C17H18N2/c1-14(12-15-8-4-2-5-9-15)19-17(13-18)16-10-6-3-7-11-16/h2-11,14,17,19H,12H2,1H3 CC(CC1=CC=CC=C1)NC(C#N)C1=CC=CC=C1 13 NFHVTCJKAHYEQN-UHFFFAOYSA-N 958 C13H17NO4 251.282 117 1.92 -2 26750-81-2 78.79 0 alibendol " -INDIGO-08151712092D 18 18 0 0 0 0 0 0 0 0999 V2000 0.0020 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7129 -3.6257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 -3.6257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4278 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1427 -3.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -2.3885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -3.2140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 M END " f 6 4 3 0 0 1 6 NA 5 3 InChI=1S/C13H17NO4/c1-3-4-9-7-10(13(17)14-5-6-15)12(16)11(8-9)18-2/h3,7-8,15-16H,1,4-6H2,2H3,(H,14,17) COC1=CC(CC=C)=CC(C(=O)NCCO)=C1O 9 UMJHTFHIQDEGKB-UHFFFAOYSA-N 959 C11H17N5O2 251.29 3731 0.08 -1.35 519-30-2 61.68 0 dimethazan -fylline " -INDIGO-08151712092D 18 19 0 0 0 0 0 0 0 0999 V2000 1.0727 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -2.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 16 18 2 0 0 0 0 M END " f 3 6 2 0 0 2 3 NA 7 0 InChI=1S/C11H17N5O2/c1-13(2)5-6-16-7-12-9-8(16)10(17)15(4)11(18)14(9)3/h7H,5-6H2,1-4H3 CN(C)CCN1C=NC2=C1C(=O)N(C)C(=O)N2C 12 CMKUGKVVUUGBHJ-UHFFFAOYSA-N 960 C13H19N2O3 251.305 4032 -3.73 -2.71 28610-84-6 49.62 0 rimazolium " -INDIGO-08151712092D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.7167 -4.0505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -3.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4293 -2.8095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4293 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1420 -3.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -3.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -1.5624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1420 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1420 -4.0505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -2.8095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -4.0464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -3.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8546 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 6 3 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 2 0 0 0 0 8 9 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 1 0 0 0 0 M CHG 1 9 1 M END " t 0 8 5 0 0 3 3 NA 5 0 InChI=1S/C13H19N2O3/c1-4-18-13(17)10-8-14(3)11-7-5-6-9(2)15(11)12(10)16/h8-9H,4-7H2,1-3H3/q+1 CCOC(=O)C1=C[N+](C)=C2CCCC(C)N2C1=O 13 JOWRFSPJFXLGGY-UHFFFAOYSA-N 961 C15H25NO2 251.37 3657 2.93 -2.74 30187-90-7 41.49 0 xibenolol -olol " -INDIGO-08151712092D 18 18 0 0 0 0 0 0 0 0999 V2000 -1.0727 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4995 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -4.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4995 -1.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4995 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 M END " t 6 9 0 0 0 0 6 NA 3 2 InChI=1S/C15H25NO2/c1-11-7-6-8-14(12(11)2)18-10-13(17)9-16-15(3,4)5/h6-8,13,16-17H,9-10H2,1-5H3 CC1=CC=CC(OCC(O)CNC(C)(C)C)=C1C 6 RKUQLAPSGZJLGP-UHFFFAOYSA-N 962 C17H33N 251.458 772 6.38 -6.11 4432-75-1 3.24 1 cyverine -verine " -INDIGO-08151712092D 18 19 0 0 0 0 0 0 0 0999 V2000 1.4298 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8617 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8617 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5745 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5745 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5745 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5745 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 18 1 0 0 0 0 M END " f 0 17 0 0 0 0 6 NA 1 0 InChI=1S/C17H33N/c1-18(14-12-16-8-4-2-5-9-16)15-13-17-10-6-3-7-11-17/h16-17H,2-15H2,1H3 CN(CCC1CCCCC1)CCC1CCCCC1 8 VEKYMVTZQGCUAQ-UHFFFAOYSA-N 963 C13H14ClNO2 251.71 2213 2.96 -2.32 31793-07-4 40.54 0 pirprofen -profen " -INDIGO-08151712092D 17 18 0 0 0 0 0 0 0 0999 V2000 -1.4289 -4.4485 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -5.2735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6530 -5.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6838 -5.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3849 -6.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4463 -6.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 11 7 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 13 2 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 M END " anti-inflammatory agent used in therapy of rheumatoid arthritis; prostaglandin synthetase inhibitor; more potent than indomethacin; structure t 6 4 3 0 1 1 3 NA 3 1 InChI=1S/C13H14ClNO2/c1-9(13(16)17)10-4-5-12(11(14)8-10)15-6-2-3-7-15/h2-5,8-9H,6-7H2,1H3,(H,16,17) CC(C(O)=O)C1=CC(Cl)=C(C=C1)N1CC=CC1 12 PIDSZXPFGCURGN-UHFFFAOYSA-N 965 C8H11Cl2N3O2 252.1 2795 0.6 -2.28 66-75-1 61.44 0 uracil mustard -mustine " -INDIGO-08151712092D 15 15 0 0 0 0 0 0 0 0999 V2000 -0.3562 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.3870 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.1484 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 12 14 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 M END " Nitrogen mustard derivative of URACIL. It is a alkylating antineoplastic agent that is used in lymphatic malignancies, and causes mainly gastrointestinal and bone marrow damage. f 0 4 4 0 2 2 5 NA 5 2 InChI=1S/C8H11Cl2N3O2/c9-1-3-13(4-2-10)6-5-11-8(15)12-7(6)14/h5H,1-4H2,(H2,11,12,14,15) ClCCN(CCCl)C1=CNC(=O)NC1=O 8 IDPUKCWIGUEADI-UHFFFAOYSA-N OFM 966 C16H12O3 252.269 222 2.73 -4.3 117-37-3 43.37 0 anisindione " -INDIGO-08151712092D 19 21 0 0 0 0 0 0 0 0999 V2000 0.2252 -3.7934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 M END " a synthetic anticoagulant it exercises its therapeutic action by reducing the prothrombin activity of the blood by inhibiting the vitamin K–mediated gamma-carboxylation of precursor proteins f 12 2 2 0 0 2 2 NA 3 0 InChI=1S/C16H12O3/c1-19-11-8-6-10(7-9-11)14-15(17)12-4-2-3-5-13(12)16(14)18/h2-9,14H,1H3 COC1=CC=C(C=C1)C1C(=O)C2=C(C=CC=C2)C1=O 18 XRCFXMGQEVUZFC-UHFFFAOYSA-N OFM 967 C15H12N2O2 252.273 2152 2.08 -3.55 57-41-0 58.2 0 phenytoin 86 -toin " -INDIGO-08151712092D 19 21 0 0 0 0 0 0 0 0999 V2000 -1.1268 -4.0995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3422 -4.3544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3252 -3.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0873 -5.1391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9927 -4.3544 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2820 -3.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7302 -3.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7377 -5.1391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0693 -3.5578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1021 -2.5060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3103 -2.4407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5552 -3.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2227 -5.8065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6766 -2.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7093 -1.9476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7153 -1.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9602 -2.4234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4966 -2.1943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5402 -1.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 14 18 2 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 17 19 1 0 0 0 0 M END " An anticonvulsant that is used to treat a wide variety of seizures. It is also an anti-arrhythmic and a muscle relaxant. The mechanism of therapeutic action is not clear, although several cellular actions have been described including effects on ion channels, active transport, and general membrane stabilization. The mechanism of its muscle relaxant effect appears to involve a reduction in the sensitivity of muscle spindles to stretch. Phenytoin has been proposed for several other therapeutic uses, but its use has been limited by its many adverse effects and interactions with other drugs. f 12 1 2 0 0 2 2 NA 4 2 InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19) O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1 19 80 CXOFVDLJLONNDW-UHFFFAOYSA-N OFP 968 C15H12N2O2 252.273 2017 1.21 -3.2 28721-07-5 63.4 0 oxcarbazepine 75 -zepine " -INDIGO-08151712092D 19 21 0 0 0 0 0 0 0 0999 V2000 -0.0020 -4.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7111 -4.6691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7152 -4.6691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -3.4329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7091 -3.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7131 -3.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7091 -2.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4201 -3.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7131 -2.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4242 -3.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4128 -1.4181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4201 -1.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1333 -3.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4168 -1.4181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4242 -1.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1353 -3.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8746 -0.7356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1333 -2.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1353 -2.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 14 1 0 0 0 0 11 17 2 0 0 0 0 12 18 1 0 0 0 0 13 18 2 0 0 0 0 15 19 2 0 0 0 0 16 19 1 0 0 0 0 M END " an antiepileptic drug, precise mechanism by which oxcarbazepine exerts its antiseizure effect is unknown, however, in vitro electrophysiological studies indicate that it produces blockade of voltage-sensitive sodium channels, resulting in stabilization of hyperexcited neural membranes, inhibition of repetitive neuronal firing, and diminution of propagation of synaptic impulses f 12 1 2 0 0 2 0 NA 4 1 InChI=1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19) NC(=O)N1C2=CC=CC=C2C(=O)CC2=C1C=CC=C2 19 45 CTRLABGOLIVAIY-UHFFFAOYSA-N OFP 969 C10H16N6S 252.34 645 0.38 -3.16 51481-61-9 88.89 0 cimetidine 46 -tidine " -INDIGO-08151712092D 17 17 0 0 0 0 0 0 0 0999 V2000 -1.2565 -1.6410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2565 -2.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9709 -2.8785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6854 -2.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3999 -2.0535 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5420 -2.8785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1725 -2.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1725 -1.6410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8869 -1.2285 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6014 -1.6410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6014 -2.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2689 -2.9509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0535 -2.6959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0139 -3.7355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1889 -3.7355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9340 -2.9509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9709 -1.2285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 3 0 0 0 0 2 6 1 4 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 1 17 1 0 0 0 0 M END " A histamine congener, it competitively inhibits HISTAMINE binding to HISTAMINE H2 RECEPTORS. Cimetidine has a range of pharmacological actions. It inhibits GASTRIC ACID secretion, as well as PEPSIN and GASTRIN output. f 3 5 1 1 0 1 5 NA 6 3 InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14) CNC(NCCSCC1=C(C)NC=N1)=NC#N 9 34 AQIXAKUUQRKLND-UHFFFAOYSA-N OFP 970 C16H28O2 252.398 3712 3.38 -5.27 89672-11-7 26.3 0 cioteronel " -INDIGO-08151712092D 18 19 0 0 0 0 0 0 0 0999 V2000 0.0000 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4260 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8561 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5701 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 -3.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2862 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2841 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5701 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 M END " f 0 15 1 0 0 1 7 NA 2 0 InChI=1S/C16H28O2/c1-3-15(18-2)7-5-4-6-12-8-9-13-10-14(17)11-16(12)13/h12-13,15-16H,3-11H2,1-2H3 CCC(CCCCC1CCC2CC(=O)CC12)OC 10 KDULJHFMZBRAHO-UHFFFAOYSA-N 977 C15H15N3O 253.305 3194 3.37 -3.58 442-16-0 74.16 0 ethacridine -crine " -INDIGO-08151712092D 19 21 0 0 0 0 0 0 0 0999 V2000 -0.7145 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 9 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 M END " A topically applied anti-infective agent. f 13 2 0 0 0 0 2 NA 4 2 InChI=1S/C15H15N3O/c1-2-19-10-4-6-13-12(8-10)15(17)11-5-3-9(16)7-14(11)18-13/h3-8H,2,16H2,1H3,(H2,17,18) CCOC1=CC2=C(N)C3=CC=C(N)C=C3N=C2C=C1 16 CIKWKGFPFXJVGW-UHFFFAOYSA-N 972 C11H15N3O4 253.258 2329 -0.42 -2.74 1882-26-4 89.55 0 pyricarbate " -INDIGO-08151712092D 18 18 0 0 0 0 0 0 0 0999 V2000 0.7149 -3.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -3.2140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -3.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -3.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -3.2140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -4.4513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5745 -3.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -0.7374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5745 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 M END " A drug that has been given by mouth in the treatment of atherosclerosis and other vascular disorders, hyperlipidemias, and thrombo-embolic disorders. (From Martindale, The Extra Pharmacopoeia, 30th ed, p1408) f 5 4 2 0 0 2 6 NA 7 2 InChI=1S/C11H15N3O4/c1-12-10(15)17-6-8-4-3-5-9(14-8)7-18-11(16)13-2/h3-5H,6-7H2,1-2H3,(H,12,15)(H,13,16) CNC(=O)OCC1=CC=CC(COC(=O)NC)=N1 12 YEKQSSHBERGOJK-UHFFFAOYSA-N 973 C10H15N5O3 253.262 2079 -2.27 -1.53 39809-25-1 125.76 0 penciclovir 2 -ciclovir " -INDIGO-08151712092D 18 19 0 0 0 0 0 0 0 0999 V2000 0.7140 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4301 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -4.0345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4301 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -3.2101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -1.5610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5701 -3.2101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 -4.4458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8581 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8581 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -3.2101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 M END " The antiviral compound penciclovir has inhibitory activity against herpes simplex virus types 1 (HSV-1) and 2 (HSV-2). In cells infected with HSV-1 or HSV-2, the viral thymidine kinase phosphorylates penciclovir to a monophosphate form that, in turn, is converted by cellular kinases to the active form penciclovir triphosphate. Biochemical studies demonstrate that penciclovir triphosphate inhibits HSV polymerase competitively with deoxyguanosine triphosphate. Consequently, herpes viral DNA synthesis and, therefore, replication are selectively inhibited. f 3 5 2 0 0 2 5 NA 8 4 InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18) NC1=NC(=O)C2=C(N1)N(CCC(CO)CO)C=N2 11 2 JNTOCHDNEULJHD-UHFFFAOYSA-N OFP 974 C12H11N7 253.269 2728 1.61 -2.42 396-01-0 129.62 0 triamterene 103 " -INDIGO-08151712092D 19 21 0 0 0 0 0 0 0 0999 V2000 -1.4289 -1.1464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -3.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -1.9714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -3.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -3.6337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.6337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -3.6316 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -3.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -3.6316 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 M END " A pteridinetriamine compound that inhibits SODIUM reabsorption through SODIUM CHANNELS in renal EPITHELIAL CELLS. f 12 0 0 0 0 0 1 NA 7 3 InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19) NC1=NC2=NC(N)=C(N=C2C(N)=N1)C1=CC=CC=C1 17 82 FNYLWPVRPXGIIP-UHFFFAOYSA-N OFP 975 C11H11NO4S 253.27 3664 0.07 -2.89 15301-40-3 76.49 0 actinoquinol -quine " -INDIGO-08151712092D 17 18 0 0 0 0 0 0 0 0999 V2000 -0.3563 -1.1486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0708 -0.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -1.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7854 -1.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -2.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0688 -2.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -3.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0708 -1.9737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0688 -3.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -3.6383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0708 -3.6383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7833 -2.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -4.4634 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7833 -3.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0573 -5.1780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4689 -4.4634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0708 -4.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 10 1 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 M END " radiation protectant f 9 2 0 0 0 0 3 NA 5 1 InChI=1S/C11H11NO4S/c1-2-16-9-5-6-10(17(13,14)15)8-4-3-7-12-11(8)9/h3-7H,2H2,1H3,(H,13,14,15) CCOC1=C2N=CC=CC2=C(C=C1)S(O)(=O)=O 13 YAMVZYRZAMBCED-UHFFFAOYSA-N 976 C10H11N3O3S 253.28 2514 0.56 -2.74 723-46-6 98.22 0 sulfamethoxazole 170 sulfa- " -INDIGO-08151712092D 17 18 0 0 0 0 0 0 0 0999 V2000 0.0778 -2.3869 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6367 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4893 -3.1013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3357 -3.1013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7922 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3511 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7922 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5087 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6193 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0041 -1.8813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5087 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2211 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4504 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6878 -2.3869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2211 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9355 -3.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9355 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 M END " A bacteriostatic antibacterial agent that interferes with folic acid synthesis in susceptible bacteria. Its broad spectrum of activity has been limited by the development of resistance. (From Martindale, The Extra Pharmacopoeia, 30th ed, p208) f 9 1 0 0 0 0 2 NA 6 2 InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13) CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1 14 149 JLKIGFTWXXRPMT-UHFFFAOYSA-N OFP 982 C9H8ClN5S 253.71 2683 2.32 -3.28 51322-75-9 62.2 0 tizanidine 185 " -INDIGO-08151712092D 16 18 0 0 0 0 0 0 0 0999 V2000 -0.0471 -1.9202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -2.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7615 -1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6653 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7636 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4453 -2.0144 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9990 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6653 -3.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3818 -2.7452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4780 -2.7452 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7636 -3.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0983 -1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8322 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -4.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0963 -3.9837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0963 -3.1587 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 9 16 1 0 0 0 0 11 14 2 0 0 0 0 12 13 1 0 0 0 0 15 16 1 0 0 0 0 M END " Tizanidine is an agonist at alpha2-adrenergic receptor sites and presumably reduces spasticity by increasing presynaptic inhibition of motor neurons. In animal models, tizanidine has no direct effect on skeletal muscle fibers or the neuromuscular junction, and no major effect on monosynaptic spinal reflexes. The effects of tizanidine are greatest on polysynaptic pathways. The overall effect of these actions is thought to reduce facilitation of spinal motor neurons. f 6 2 1 0 1 1 1 NA 5 2 InChI=1S/C9H8ClN5S/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9/h1-2H,3-4H2,(H2,11,12,13) ClC1=C(NC2=NCCN2)C2=NSN=C2C=C1 16 122 XFYDIVBRZNQMJC-UHFFFAOYSA-N OFP 978 C12H15NO3S 253.32 3847 0.43 -2.47 17692-71-6 41.93 0 vanitiolide " -INDIGO-08151712092D 17 18 0 0 0 0 0 0 0 0999 V2000 -0.3583 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -0.7370 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 M END " f 6 5 1 0 0 1 2 NA 4 1 InChI=1S/C12H15NO3S/c1-15-11-8-9(2-3-10(11)14)12(17)13-4-6-16-7-5-13/h2-3,8,14H,4-7H2,1H3 COC1=C(O)C=CC(=C1)C(=S)N1CCOCC1 11 WQYRHRAZNNRDIA-UHFFFAOYSA-N 979 C17H19NO 253.345 1891 2.91 -3.5 13669-70-0 12.47 0 nefopam " -INDIGO-08151712092D 19 21 0 0 0 0 0 0 0 0999 V2000 1.4371 -5.9674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1280 -5.2017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3030 -5.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7093 -4.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2825 -4.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7093 -3.7933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2825 -3.7933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9949 -5.0318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1280 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3030 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9949 -3.3818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7114 -4.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7114 -3.7933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0114 -2.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4920 -1.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1776 -1.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6402 -0.9236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1435 -1.5773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8291 -2.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 10 7 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 10 9 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 10 14 1 0 0 0 0 14 15 1 0 0 0 0 14 19 2 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 M END " Non-narcotic analgesic chemically similar to ORPHENADRINE. Its mechanism of action is unclear. It is used for the relief of acute and chronic pain. (From Martindale, The Extra Pharmacopoeia, 30th ed, p26) t 12 5 0 0 0 0 1 NA 2 0 InChI=1S/C17H19NO/c1-18-11-12-19-17(14-7-3-2-4-8-14)16-10-6-5-9-15(16)13-18/h2-10,17H,11-13H2,1H3 CN1CCOC(C2=CC=CC=C2)C2=CC=CC=C2C1 16 RGPDEAGGEXEMMM-UHFFFAOYSA-N 980 C11H23N7 253.354 3756 3.36 -2.7 13957-36-3 83.2 0 meladrazine " -INDIGO-08151712092D 18 18 0 0 0 0 0 0 0 0999 V2000 1.0734 -3.6257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7883 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -4.4512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -3.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7883 -4.8650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -2.3885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -3.6257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -1.1492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -2.3885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -3.6257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -3.2140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 M END " f 3 8 0 0 0 0 7 NA 7 2 InChI=1S/C11H23N7/c1-5-17(6-2)10-13-9(16-12)14-11(15-10)18(7-3)8-4/h5-8,12H2,1-4H3,(H,13,14,15,16) CCN(CC)C1=NC(=NC(NN)=N1)N(CC)CC 6 IRQOBYXMACIFKD-UHFFFAOYSA-N 981 C18H23N 253.389 3618 4.43 -4.62 5632-44-0 3.24 0 tolpropamine " -INDIGO-08151712092D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.3582 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 17 19 1 0 0 0 0 M END " t 12 6 0 0 0 0 5 NA 1 0 InChI=1S/C18H23N/c1-15-9-11-17(12-10-15)18(13-14-19(2)3)16-7-5-4-6-8-16/h4-12,18H,13-14H2,1-3H3 CN(C)CCC(C1=CC=CC=C1)C1=CC=C(C)C=C1 12 CINROOONPHQHPO-UHFFFAOYSA-N 983 C11H16ClN5 253.73 2282 2.53 -3.34 500-92-5 83.79 0 proguanil 22 " -INDIGO-08151712092D 17 17 0 0 0 0 0 0 0 0999 V2000 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -5.3625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 11 17 1 0 0 0 0 M END " A biguanide compound which metabolizes in the body to form cycloguanil, an anti-malaria agent. f 6 3 2 0 1 2 2 NA 5 5 InChI=1S/C11H16ClN5/c1-7(2)15-10(13)17-11(14)16-9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H5,13,14,15,16,17) CC(C)NC(=N)NC(=N)NC1=CC=C(Cl)C=C1 12 19 SSOLNOMRVKKSON-UHFFFAOYSA-N OFP 984 C6H6AsCl2NO 253.94 3728 0.29 -1.76 455-83-4 46.25 0 dichlorophenarsine " -INDIGO-08151712092D 11 11 0 0 0 0 0 0 0 0999 V2000 1.0215 -1.5620 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 1.8363 -2.0328 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0215 -0.7370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3071 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4074 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3071 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1239 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4074 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8383 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1239 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8383 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 M END " f 6 0 0 0 2 0 1 NA 2 2 InChI=1S/C6H6AsCl2NO/c8-7(9)4-1-2-6(11)5(10)3-4/h1-3,11H,10H2 NC1=C(O)C=CC(=C1)[As](Cl)Cl 6 GCFPPDBNEBHYGT-UHFFFAOYSA-N 985 C4H3IN2OS 254.05 1458 0.54 -2.66 5984-97-4 41.13 0 iodothiouracil -thiouracil " -INDIGO-08151712092D 9 9 0 0 0 0 0 0 0 0999 V2000 -1.4289 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.7370 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.3870 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 M END " f 0 0 4 0 1 2 0 NA 3 2 InChI=1S/C4H3IN2OS/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) IC1=CNC(=S)NC1=O 8 MYUHSNVSHMCUMD-UHFFFAOYSA-N 986 C11H12BrNO 254.127 3102 2.98 -4.09 58473-74-8 29.1 0 cinromide " -INDIGO-08151712092D 14 14 0 0 0 0 0 0 0 0999 V2000 -0.3564 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7883 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -1.5630 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 M END " f 6 2 3 0 1 1 3 NA 2 1 InChI=1S/C11H12BrNO/c1-2-13-11(14)7-6-9-4-3-5-10(12)8-9/h3-8H,2H2,1H3,(H,13,14)/b7-6+ CCNC(=O)\C=C\C1=CC(Br)=CC=C1 9 LDCXGZCEMNMWIL-VOTSOKGWSA-N 987 C10H14N4O4 254.246 976 -1.29 -1.25 479-18-5 98.9 0 diprophylline -fylline " -INDIGO-08151712092D 18 19 0 0 0 0 0 0 0 0999 V2000 1.0700 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7840 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -2.7968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7840 -1.9722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0720 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2141 -2.7968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0720 -1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.5610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -1.5610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -4.0345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -2.7968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2141 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2141 -1.5610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 16 18 2 0 0 0 0 M END " A THEOPHYLLINE derivative with broncho- and vasodilator properties. It is used in the treatment of asthma, cardiac dyspnea, and bronchitis. t 3 5 2 0 0 2 3 NA 8 2 InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3 CN1C2=C(N(CC(O)CO)C=N2)C(=O)N(C)C1=O 12 KSCFJBIXMNOVSH-UHFFFAOYSA-N OFM 4726 4953 152923-56-3 daclizumab -umab An anti-TAC (INTERLEUKIN-2 RECEPTOR ALPHA SUBUNIT) humanized monoclonal antibody (immunoglobulin G1 disulfide with human-mouse monoclonal clone 1H4 light chain, dimer) that is used in the treatment of ACUTE RELAPSING MULTIPLE SCLEROSIS. f NA 988 C11H10O5S 254.26 1684 -0.34 -2.14 130-37-0 88.51 0 menadione sodium bisulfite " -INDIGO-08151712092D 17 18 0 0 0 0 0 0 0 0999 V2000 -0.1493 -0.8365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1493 -1.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8610 -2.0779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5624 -2.0779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8610 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5728 -1.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4582 -1.5605 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5624 -1.2537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5624 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1493 -3.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5728 -3.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2845 -2.0779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2825 -1.5605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8693 -2.2722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4582 -0.7363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1493 -4.1477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2845 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 7 14 2 0 0 0 0 7 15 1 0 0 0 0 9 10 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 12 17 2 0 0 0 0 M END " A synthetic naphthoquinone without the isoprenoid side chain and biological activity, but can be converted to active vitamin K2, menaquinone, after alkylation in vivo. t 6 3 2 0 0 2 1 NA 5 1 InChI=1S/C11H10O5S/c1-11(17(14,15)16)6-9(12)7-4-2-3-5-8(7)10(11)13/h2-5H,6H2,1H3,(H,14,15,16) CC1(CC(=O)C2=CC=CC=C2C1=O)S(O)(=O)=O 14 WIXFIQKTHUVFDI-UHFFFAOYSA-N 989 C16H14O3 254.285 1528 2.76 -4.08 22071-15-4 54.37 0 ketoprofen 23 -profen " -INDIGO-08151712092D 19 20 0 0 0 0 0 0 0 0999 V2000 -1.0727 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5017 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5017 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7852 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7852 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2141 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 13 9 1 0 0 0 0 9 14 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 M END " An IBUPROFEN-type anti-inflammatory analgesic and antipyretic. It is used in the treatment of rheumatoid arthritis and osteoarthritis. t 12 2 2 0 0 2 4 NA 3 1 InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19) CC(C(O)=O)C1=CC=CC(=C1)C(=O)C1=CC=CC=C1 14 16 DKYWVDODHFEZIM-UHFFFAOYSA-N OFP 990 C16H14O3 254.285 1145 3.14 -4.32 36330-85-5 54.37 0 fenbufen -bufen " -INDIGO-08151712092D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.7144 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 M END " an orally active nonsteroidal anti-inflammatory drug with analgesic and antipyretic activity f 12 2 2 0 0 2 5 NA 3 1 InChI=1S/C16H14O3/c17-15(10-11-16(18)19)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,19) OC(=O)CCC(=O)C1=CC=C(C=C1)C1=CC=CC=C1 14 ZPAKPRAICRBAOD-UHFFFAOYSA-N 991 C16H14O3 254.285 833 2.76 -4.08 22161-81-5 54.37 0 dexketoprofen -profen " -INDIGO-08151712092D 19 20 0 0 0 0 0 0 0 0999 V2000 -1.0727 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5017 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5017 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7852 -1.5620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0707 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7852 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2141 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 13 9 1 0 0 0 0 9 14 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 6 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 M END " a water-soluble tromethamine salt of the racemic ketoprofen, rac(+-)-ketoprofen f 12 2 2 0 0 2 4 NA 3 1 InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)/t11-/m0/s1 C[C@H](C(O)=O)C1=CC=CC(=C1)C(=O)C1=CC=CC=C1 14 DKYWVDODHFEZIM-NSHDSACASA-N 992 C12H18N2O4 254.286 1803 -0.35 -1.76 42794-76-3 93.81 0 midodrine 56 -drine " -INDIGO-08151712092D 18 18 0 0 0 0 0 0 0 0999 V2000 -0.7140 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -1.1478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4280 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4280 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -1.1478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8561 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 -3.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8561 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8561 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -4.4458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 -2.3855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8561 -4.8590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 16 18 1 0 0 0 0 M END " An ethanolamine derivative that is an adrenergic alpha-1 agonist. It is used as a vasoconstrictor agent in the treatment of HYPOTENSION. t 6 5 1 0 0 1 6 NA 6 3 InChI=1S/C12H18N2O4/c1-17-8-3-4-11(18-2)9(5-8)10(15)7-14-12(16)6-13/h3-5,10,15H,6-7,13H2,1-2H3,(H,14,16) COC1=CC(C(O)CNC(=O)CN)=C(OC)C=C1 8 26 PTKSEFOSCHHMPD-UHFFFAOYSA-N OFP 1030 C15H9ClO2 256.69 3111 3.52 -4.68 1146-99-2 34.14 0 clorindione " -INDIGO-08151712092D 18 20 0 0 0 0 0 0 0 0999 V2000 0.5834 -3.7934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8598 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8598 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -0.7370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 M END " f 12 1 2 0 1 2 1 NA 2 0 InChI=1S/C15H9ClO2/c16-10-7-5-9(6-8-10)13-14(17)11-3-1-2-4-12(11)15(13)18/h1-8,13H ClC1=CC=C(C=C1)C1C(=O)C2=C(C=CC=C2)C1=O 18 NJDUWAXIURWWLN-UHFFFAOYSA-N 993 C15H14N2O2 254.289 1899 1.38 -4.11 78281-72-8 86.18 0 nepafenac 3 -ac " -INDIGO-08151712092D 19 20 0 0 0 0 0 0 0 0999 V2000 1.4289 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 M END " penetrates the cornea and is converted by ocular tissue hydrolases to amfenac, a nonsteroidal anti-inflammatory drug, amfenac is thought to inhibit the action of prostaglandin H synthase (cyclooxygenase), an enzyme required for prostaglandin production f 12 1 2 0 0 2 4 NA 4 2 InChI=1S/C15H14N2O2/c16-13(18)9-11-7-4-8-12(14(11)17)15(19)10-5-2-1-3-6-10/h1-8H,9,17H2,(H2,16,18) NC(=O)CC1=C(N)C(=CC=C1)C(=O)C1=CC=CC=C1 14 3 QEFAQIPZVLVERP-UHFFFAOYSA-N OFP 995 C11H14N2O3S 254.3 3560 0.4 -2.32 115-68-4 89.26 0 sulfadicramide sulfa- " -INDIGO-08151712092D 17 17 0 0 0 0 0 0 0 0999 V2000 -0.3562 -1.5620 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 -0.8455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7697 -0.8455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5017 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5017 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5017 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5017 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 11 14 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 M END " f 6 2 3 0 0 1 2 NA 5 2 InChI=1S/C11H14N2O3S/c1-8(2)7-11(14)13-17(15,16)10-5-3-9(12)4-6-10/h3-7H,12H2,1-2H3,(H,13,14) CC(C)=CC(=O)NS(=O)(=O)C1=CC=C(N)C=C1 12 XRVJPLDTMUSSDE-UHFFFAOYSA-N 996 C12H18N2O2S 254.35 2626 3.03 -3.7 77-27-0 58.2 0 thiamylal " -INDIGO-08151712092D 17 17 0 0 0 0 0 0 0 0999 V2000 -0.0061 -1.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7181 -0.7468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7079 -0.7468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -2.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4322 -1.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7181 -2.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -3.4822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7099 -2.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1400 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4322 -2.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7202 -3.8934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7099 -3.8934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7099 -1.4199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4219 -2.6577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1400 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4219 -3.4822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1380 -3.8934 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 10 15 2 0 0 0 0 12 16 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 M END " A barbiturate that is administered intravenously for the production of complete anesthesia of short duration, for the induction of general anesthesia, or for inducing a hypnotic state. (From Martindale, The Extra Pharmacopoeia, 30th ed, p919) t 0 7 5 0 0 3 5 NA 4 2 InChI=1S/C12H18N2O2S/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17) CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O 10 XLOMZPUITCYLMJ-UHFFFAOYSA-N OFM 998 C17H22N2 254.377 3884 5.66 -4.56 316-15-4 24.92 1 bucricaine -caine " -INDIGO-08151712092D 19 21 0 0 0 0 0 0 0 0999 V2000 0.3562 -1.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.6235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 14 18 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 19 2 0 0 0 0 M END " f 9 8 0 0 0 0 4 NA 2 1 InChI=1S/C17H22N2/c1-2-3-12-18-17-13-8-4-6-10-15(13)19-16-11-7-5-9-14(16)17/h4,6,8,10H,2-3,5,7,9,11-12H2,1H3,(H,18,19) CCCCNC1=C2CCCCC2=NC2=CC=CC=C12 15 ZFPNOTAGQWNERF-UHFFFAOYSA-N 1006 C8H5N3O3S2 255.27 2594 1.5 -3.09 3810-35-3 85.13 0 tenonitrozole " -INDIGO-08151712092D 16 17 0 0 0 0 0 0 0 0999 V2000 -0.3318 -3.0630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7443 -3.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4932 -3.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3318 -4.4919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5693 -3.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 -2.3955 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 -3.7304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0542 -4.4449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0542 -3.1100 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7628 -2.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7628 -3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8388 -4.1899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8388 -3.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4302 -2.1655 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3440 -1.3451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1839 -2.5011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 M CHG 2 14 1 15 -1 M END " f 7 0 1 0 0 1 3 NA 6 1 InChI=1S/C8H5N3O3S2/c12-7(5-2-1-3-15-5)10-8-9-4-6(16-8)11(13)14/h1-4H,(H,9,10,12) [O-][N+](=O)C1=CN=C(NC(=O)C2=CC=CS2)S1 13 ZLOXYEZYWCTXHU-UHFFFAOYSA-N 999 C17H22N2 254.377 225 4.25 -3.43 961-71-7 6.48 0 phenbenzamine " -INDIGO-08151712092D 19 20 0 0 0 0 0 0 0 0999 V2000 0.3562 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.6235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 15 19 1 0 0 0 0 M END " f 12 5 0 0 0 0 6 NA 2 0 InChI=1S/C17H22N2/c1-18(2)13-14-19(17-11-7-4-8-12-17)15-16-9-5-3-6-10-16/h3-12H,13-15H2,1-2H3 CN(C)CCN(CC1=CC=CC=C1)C1=CC=CC=C1 12 CHOBRHHOYQKCOU-UHFFFAOYSA-N 1001 C13H19ClN2O 254.76 3691 2.15 -3.58 3785-21-5 41.13 0 butanilicaine -caine " -INDIGO-08151712092D 17 17 0 0 0 0 0 0 0 0999 V2000 1.7851 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -2.7985 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 10 14 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 M END " f 6 6 1 0 1 1 6 NA 3 2 InChI=1S/C13H19ClN2O/c1-3-4-8-15-9-12(17)16-13-10(2)6-5-7-11(13)14/h5-7,15H,3-4,8-9H2,1-2H3,(H,16,17) CCCCNCC(=O)NC1=C(C)C=CC=C1Cl 8 VWYQKFLLGRBICZ-UHFFFAOYSA-N 1002 C9H13N5O4 255.234 1277 -2.15 -1.35 82410-32-0 134.99 0 ganciclovir 11 -ciclovir " -INDIGO-08151712092D 18 19 0 0 0 0 0 0 0 0999 V2000 0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5744 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 M END " An ACYCLOVIR analog that is a potent inhibitor of the Herpesvirus family including cytomegalovirus. Ganciclovir is used to treat complications from AIDS-associated cytomegalovirus infections. f 3 4 2 0 0 2 5 NA 9 4 InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17) NC1=NC2=C(N=CN2COC(CO)CO)C(=O)N1 11 10 IRSCQMHQWWYFCW-UHFFFAOYSA-N OFP 1003 C15H13NO3 255.273 2238 2.19 -2.39 52549-17-4 59.42 0 pranoprofen -profen " -INDIGO-08151712092D 19 21 0 0 0 0 0 0 0 0999 V2000 1.7872 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3603 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3603 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 19 2 0 0 0 0 M END " t 11 3 1 0 0 1 2 NA 4 1 InChI=1S/C15H13NO3/c1-9(15(17)18)10-4-5-13-12(7-10)8-11-3-2-6-16-14(11)19-13/h2-7,9H,8H2,1H3,(H,17,18) CC(C(O)=O)C1=CC2=C(OC3=NC=CC=C3C2)C=C1 17 TVQZAMVBTVNYLA-UHFFFAOYSA-N 1004 C15H13NO3 255.273 1529 1.62 -2.7 74103-06-3 59.3 0 ketorolac 171 -ac " -INDIGO-08151712092D 19 21 0 0 0 0 0 0 0 0999 V2000 -1.0901 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0901 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3757 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8066 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0532 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3757 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8066 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5211 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0532 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4821 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3367 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5211 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2355 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7656 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4821 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2355 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7656 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4800 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0511 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 11 2 0 0 0 0 14 9 1 0 0 0 0 10 15 1 0 0 0 0 12 16 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 M END " A pyrrolizine carboxylic acid derivative structurally related to INDOMETHACIN. It is a non-steroidal anti-inflammatory agent used for analgesia for postoperative pain and inhibits cyclooxygenase activity. t 10 3 2 0 0 2 3 NA 4 1 InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19) OC(=O)C1CCN2C1=CC=C2C(=O)C1=CC=CC=C1 17 142 OZWKMVRBQXNZKK-UHFFFAOYSA-N OFP 1007 C15H17N3O 255.321 3706 3.15 -2.99 25394-78-9 61.85 0 cetoxime " -INDIGO-08151712092D 19 20 0 0 0 0 0 0 0 0999 V2000 1.2596 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2596 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9740 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5451 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5451 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6885 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5451 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1714 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5451 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1714 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4029 -3.6235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6885 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1714 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8838 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1714 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8838 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1174 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8838 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8838 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 19 1 0 0 0 0 M END " f 12 2 1 0 0 1 5 NA 4 2 InChI=1S/C15H17N3O/c16-15(17-19)12-18(14-9-5-2-6-10-14)11-13-7-3-1-4-8-13/h1-10,19H,11-12H2,(H2,16,17) N\C(CN(CC1=CC=CC=C1)C1=CC=CC=C1)=N/O 13 GOAZMLKQUGCOPO-UHFFFAOYSA-N 1008 C15H17N3O 255.321 3358 1.4 -2.84 54188-38-4 29.76 0 metralindole " -INDIGO-08151712092D 19 22 0 0 0 0 0 0 0 0999 V2000 2.8546 -0.7413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -1.1529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4273 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4273 -2.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -2.3999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7147 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4273 -3.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7147 -1.9843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -3.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -3.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -3.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -3.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -2.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1399 -3.6450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8546 -3.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 M END " f 8 6 1 0 0 1 1 NA 4 0 InChI=1S/C15H17N3O/c1-17-7-8-18-13-4-3-10(19-2)9-12(13)11-5-6-16-15(17)14(11)18/h3-4,9H,5-8H2,1-2H3 COC1=CC2=C(C=C1)N1CCN(C)C3=NCCC2=C13 19 GVXBHSBKKJRBMS-UHFFFAOYSA-N 1009 C9H9N3O2S2 255.31 3597 0.12 -2.43 473-30-3 99.07 0 thiazosulfone " -INDIGO-08151712092D 16 17 0 0 0 0 0 0 0 0999 V2000 -0.1474 -2.4259 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2661 -3.1404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5589 -3.1404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5671 -2.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8619 -2.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5671 -1.1874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2836 -2.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6930 -2.0124 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5937 -1.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2836 -0.7759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9980 -2.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9305 -1.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2467 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9980 -1.1874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7145 -0.9867 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7125 -0.7759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 M END " f 9 0 0 0 0 0 2 NA 5 2 InChI=1S/C9H9N3O2S2/c10-6-1-3-7(4-2-6)16(13,14)8-5-12-9(11)15-8/h1-5H,10H2,(H2,11,12) NC1=NC=C(S1)S(=O)(=O)C1=CC=C(N)C=C1 13 KVEZIRCKNOTGKY-UHFFFAOYSA-N 1010 C9H9N3O2S2 255.31 2527 0.73 -2.44 72-14-0 85.08 0 sulfathiazole sulfa- " -INDIGO-08151712092D 16 17 0 0 0 0 0 0 0 0999 V2000 -0.0471 -2.3870 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7615 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3664 -3.1014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4586 -3.1014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4760 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3839 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1290 -1.8813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7421 -3.1588 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3839 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0963 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8128 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5753 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0963 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8107 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 M END " A sulfathiazole compound that is used as a short-acting anti-infective agent. It is no longer commonly used systemically due to its toxicity, but may still be applied topically in combination with other drugs for the treatment of vaginal and skin infections, and is still used in veterinary medicine. f 9 0 0 0 0 0 2 NA 5 2 InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CS1 14 JNMRHUJNCSQMMB-UHFFFAOYSA-N OFM 1011 C17H21NO 255.361 2692 3.31 -4.75 15301-93-6 21.26 0 tofenacin -fenacin " -INDIGO-08151712092D 20 21 0 0 0 0 0 0 0 0999 V2000 -4.0071 -1.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7216 -1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7216 -2.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0071 -2.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2927 -2.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2927 -1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5782 -2.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5782 -1.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8637 -1.7384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1493 -1.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4348 -1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2797 -1.3259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9941 -1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3647 -0.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7345 0.8513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9481 0.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5678 -0.3155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3543 0.4814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9376 1.0648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1616 -0.7425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 8 6 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 14 1 0 0 0 0 15 16 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 15 19 2 0 0 0 0 16 14 2 0 0 0 0 14 17 1 0 0 0 0 8 20 1 0 0 0 0 M END " t 12 5 0 0 0 0 6 NA 2 1 InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)17(19-13-12-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3 CNCCOC(C1=CC=CC=C1)C1=C(C)C=CC=C1 12 PNYKGCPSFKLFKA-UHFFFAOYSA-N 1012 C17H21NO 255.361 2150 4.23 -3.78 92-12-6 12.47 0 phenyltoloxamine 3 " -INDIGO-08151712092D 19 20 0 0 0 0 0 0 0 0999 V2000 1.0707 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 M END " f 12 5 0 0 0 0 6 NA 2 0 InChI=1S/C17H21NO/c1-18(2)12-13-19-17-11-7-6-10-16(17)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3 CN(C)CCOC1=C(CC2=CC=CC=C2)C=CC=C1 12 3 IZRPKIZLIFYYKR-UHFFFAOYSA-N 1013 C17H21NO 255.361 916 3.45 -3.53 58-73-1 12.47 0 diphenhydramine 1683 " -INDIGO-08151712092D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.3583 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 M END " A histamine H1 antagonist used as an antiemetic, antitussive, for dermatoses and pruritus, for hypersensitivity reactions, as a hypnotic, an antiparkinson, and as an ingredient in common cold preparations. It has some undesired antimuscarinic and sedative effects. f 12 5 0 0 0 0 6 NA 2 0 InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3 CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1 12 1668 ZZVUWRFHKOJYTH-UHFFFAOYSA-N OFP 1014 C17H21NO 255.361 256 3.94 -4.82 83015-26-3 21.26 0 atomoxetine 115 -oxetine " -INDIGO-08151712092D 19 20 0 0 0 0 0 0 0 0999 V2000 0.3562 -1.9734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3583 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 6 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 13 18 1 0 0 0 0 15 19 2 0 0 0 0 16 19 1 0 0 0 0 M END " A propylamine derivative and selective ADRENERGIC UPTAKE INHIBITOR that is used in the treatment of ATTENTION DEFICIT HYPERACTIVITY DISORDER. f 12 5 0 0 0 0 6 NA 2 1 InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1 CNCC[C@@H](OC1=C(C)C=CC=C1)C1=CC=CC=C1 12 32 VHGCDTVCOLNTBX-QGZVFWFLSA-N OFP 1015 C16H21N3 255.365 2762 3.31 -1.95 91-81-6 19.37 0 tripelennamine " -INDIGO-08151712092D 19 20 0 0 0 0 0 0 0 0999 V2000 0.3562 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -4.4485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.6235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 15 19 1 0 0 0 0 M END " A histamine H1 antagonist with low sedative action but frequent gastrointestinal irritation. It is used to treat ASTHMA; HAY FEVER; URTICARIA; and RHINITIS; and also in veterinary applications. Tripelennamine is administered by various routes, including topically. f 11 5 0 0 0 0 6 NA 3 0 InChI=1S/C16H21N3/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3 CN(C)CCN(CC1=CC=CC=C1)C1=CC=CC=N1 12 UFLGIAIHIAPJJC-UHFFFAOYSA-N OFM 1016 C18H25N 255.405 900 4.7 -5.22 36309-01-0 3.24 0 dimemorfan -orphan " -INDIGO-08151712092D 21 24 0 0 0 0 0 0 0 0999 V2000 1.5415 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8271 -1.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4135 -1.8629 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0020 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8230 -2.5794 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4156 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.5692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4115 -3.2857 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6480 -2.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8271 -2.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4135 -3.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8230 -3.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0615 -3.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6521 -2.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8271 -3.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6480 -3.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0635 -3.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6521 -3.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0635 -4.7085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2365 -1.8650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4135 -0.7472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 3 21 1 1 0 0 0 4 7 1 0 0 0 0 8 5 1 0 0 0 0 5 9 1 0 0 0 0 5 20 1 6 0 0 0 6 10 1 0 0 0 0 8 7 1 6 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 M END " f 6 12 0 0 0 0 0 NA 1 0 InChI=1S/C18H25N/c1-13-6-7-14-12-17-15-5-3-4-8-18(15,16(14)11-13)9-10-19(17)2/h6-7,11,15,17H,3-5,8-10,12H2,1-2H3/t15-,17+,18+/m1/s1 CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC1=CC=C(C)C=C31 19 KBEZZLAAKIIPFK-NJAFHUGGSA-N 1017 C13H18ClNO2 255.74 697 3.89 -4.07 14261-75-7 38.33 0 cloforex -orex " -INDIGO-08151712092D 17 17 0 0 0 0 0 0 0 0999 V2000 -0.3603 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0747 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0768 -1.5476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0747 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0768 -2.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5036 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7912 -2.7861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3623 -2.7861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5036 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5036 -2.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -2.3870 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -2.7861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 M END " carbamic ethyl ester of chlorphentermine; structure in Negwer, 5th ed, #2275 f 6 6 1 0 1 1 5 NA 3 1 InChI=1S/C13H18ClNO2/c1-4-17-12(16)15-13(2,3)9-10-5-7-11(14)8-6-10/h5-8H,4,9H2,1-3H3,(H,15,16) CCOC(=O)NC(C)(C)CC1=CC=C(Cl)C=C1 9 TZWKUQDQKPYNLL-UHFFFAOYSA-N 1031 C15H13ClN2 256.73 3091 4.08 -4.17 3689-76-7 17.82 0 chlormidazole " -INDIGO-08151712092D 18 20 0 0 0 0 0 0 0 0999 V2000 0.3562 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -0.7370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 12 16 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 M END " f 13 2 0 0 1 0 2 NA 2 0 InChI=1S/C15H13ClN2/c1-11-17-14-4-2-3-5-15(14)18(11)10-12-6-8-13(16)9-7-12/h2-9H,10H2,1H3 CC1=NC2=C(C=CC=C2)N1CC1=CC=C(Cl)C=C1 16 WNAQOLSMVPFGTE-UHFFFAOYSA-N 1018 C14H22ClNO 255.79 686 3.28 -2.68 14860-49-2 23.47 0 clobutinol " -INDIGO-08151712092D 17 17 0 0 0 0 0 0 0 0999 V2000 -0.3562 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -3.2120 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0542 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7708 -2.6879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 M END " was minor as SILOMAT mapped to AMINO ALCOHOLS (63-79) f 6 8 0 0 1 0 5 NA 2 1 InChI=1S/C14H22ClNO/c1-11(10-16(3)4)14(2,17)9-12-5-7-13(15)8-6-12/h5-8,11,17H,9-10H2,1-4H3 CC(CN(C)C)C(C)(O)CC1=CC=C(Cl)C=C1 6 KVHHQGIIZCJATJ-UHFFFAOYSA-N 1019 C10H7Cl2N3O 256.09 209 1.02 -2.96 68475-42-3 44.7 0 anagrelide 8 -grel- " -INDIGO-08151712092D 16 18 0 0 0 0 0 0 0 0999 V2000 1.4289 -0.7370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.5620 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 8 10 1 0 0 0 0 9 12 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 M END " imidazoquinazoline derivative which lowers platelet count probably by inhibiting thrombopoiesis and reduces platelet aggregation; used for thrombocythemia f 6 2 2 0 2 2 0 NA 4 1 InChI=1S/C10H7Cl2N3O/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7/h1-2H,3-4H2,(H,13,14,16) ClC1=CC=C2N=C3NC(=O)CN3CC2=C1Cl 16 5 OTBXOEAOVRKTNQ-UHFFFAOYSA-N OFP 1020 C9H7Cl2N5 256.09 1540 2.53 -2.72 84057-84-1 90.71 0 lamotrigine 307 " -INDIGO-08151712092D 16 17 0 0 0 0 0 0 0 0999 V2000 -1.0706 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.1484 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9734 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 14 16 1 0 0 0 0 M END " A phenyltriazine compound, sodium and calcium channel blocker that is used for the treatment of SEIZURES and BIPOLAR DISORDER. f 9 0 0 0 2 0 1 NA 5 2 InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16) NC1=NN=C(C(N)=N1)C1=C(Cl)C(Cl)=CC=C1 12 126 PYZRQGJRPPTADH-UHFFFAOYSA-N OFP 1164 C11H13N3O3S 267.3 2520 0.5 -3 729-99-7 98.22 0 sulfamoxole sulfa- " -INDIGO-08151712092D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.3685 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3460 -2.3870 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0829 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7595 -3.1014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0655 -3.1014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0604 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7360 -1.8813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3511 -3.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0604 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7769 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4197 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1823 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7769 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4893 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2038 -2.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6674 -3.8261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4893 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2038 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 M END " A sulfanilamide antibacterial agent. f 9 2 0 0 0 0 2 NA 6 2 InChI=1S/C11H13N3O3S/c1-7-8(2)17-11(13-7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6H,12H2,1-2H3,(H,13,14) CC1=C(C)N=C(NS(=O)(=O)C2=CC=C(N)C=C2)O1 14 CYFLXLSBHQBMFT-UHFFFAOYSA-N 1021 C9H7Cl2N5 256.09 1484 2.22 -2.69 57381-26-7 90.71 0 irsogladine " -INDIGO-08151712092D 16 17 0 0 0 0 0 0 0 0999 V2000 -1.4289 -1.9735 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -5.2735 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 M END " f 9 0 0 0 2 0 1 NA 5 2 InChI=1S/C9H7Cl2N5/c10-4-1-2-6(11)5(3-4)7-14-8(12)16-9(13)15-7/h1-3H,(H4,12,13,14,15,16) NC1=NC(=NC(N)=N1)C1=C(Cl)C=CC(Cl)=C1 12 ATCGGEJZONJOCL-UHFFFAOYSA-N 1022 C15H12O4 256.257 3443 2.98 -4.07 134-55-4 52.6 0 phenyl acetylsalicylate " -INDIGO-08151712092D 19 20 0 0 0 0 0 0 0 0999 V2000 1.4289 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 M END " f 12 1 2 0 0 2 5 NA 4 0 InChI=1S/C15H12O4/c1-11(16)18-14-10-6-5-9-13(14)15(17)19-12-7-3-2-4-8-12/h2-10H,1H3 CC(=O)OC1=C(C=CC=C1)C(=O)OC1=CC=CC=C1 16 PSBAIJVSCTZDDB-UHFFFAOYSA-N 1023 C11H16N2O5 256.258 3173 -0.86 -0.62 15176-29-1 99.1 0 edoxudine -vudine " -INDIGO-08151712092D 18 19 0 0 0 0 0 0 0 0999 V2000 -1.3818 -1.3511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3818 -2.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6694 -2.5876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0983 -2.5876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0450 -2.1761 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6694 -3.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0983 -3.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6981 -2.6797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3132 -1.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3818 -3.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8128 -3.8262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3818 -2.1761 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1444 -1.4044 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3818 -4.6512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0963 -2.5876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6275 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0983 -5.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8108 -2.1761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 3 1 0 0 0 0 5 8 1 1 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 12 8 1 0 0 0 0 13 9 1 0 0 0 0 10 14 1 0 0 0 0 13 12 1 0 0 0 0 12 15 1 1 0 0 0 13 16 1 6 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 M END " f 0 7 4 0 0 2 3 NA 7 3 InChI=1S/C11H16N2O5/c1-2-6-4-13(11(17)12-10(6)16)9-3-7(15)8(5-14)18-9/h4,7-9,14-15H,2-3,5H2,1H3,(H,12,16,17)/t7-,8+,9+/m0/s1 CCC1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O 12 XACKNLSZYYIACO-DJLDLDEBSA-N 1024 C9H8N2O3S2 256.29 3813 1.31 -2.4 515-54-8 79.29 0 phenosulfazole " -INDIGO-08151712092D 16 17 0 0 0 0 0 0 0 0999 V2000 -0.0471 -2.3870 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7615 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3644 -3.1015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4606 -3.1015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4760 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3839 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1311 -1.8813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7442 -3.1588 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3839 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0963 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8128 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5753 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0963 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8108 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 M END " f 9 0 0 0 0 0 2 NA 5 2 InChI=1S/C9H8N2O3S2/c12-7-1-3-8(4-2-7)16(13,14)11-9-10-5-6-15-9/h1-6,12H,(H,10,11) OC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CS1 14 JBACAGZMXLDQCR-UHFFFAOYSA-N 1025 C14H16N4O 256.309 3739 2.88 -3.57 94-10-0 85.99 0 etoxazene " -INDIGO-08151712092D 19 20 0 0 0 0 0 0 0 0999 V2000 -2.8580 -1.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5725 -1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5725 -2.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8580 -2.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1436 -2.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1436 -1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2870 -1.3259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4291 -1.3259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4291 -2.9759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7146 -3.3884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 -2.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7143 -1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 -2.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7143 -3.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4288 -2.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4288 -2.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1432 -1.7384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8577 -2.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 12 16 2 0 0 0 0 13 11 2 0 0 0 0 11 14 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 M END " f 12 2 0 0 0 0 4 NA 5 2 InChI=1S/C14H16N4O/c1-2-19-12-6-4-11(5-7-12)17-18-14-8-3-10(15)9-13(14)16/h3-9H,2,15-16H2,1H3 CCOC1=CC=C(C=C1)N=NC1=C(N)C=C(N)C=C1 13 GAWOVNGQYQVFLI-UHFFFAOYSA-N 1026 C11H16N2O3S 256.32 3811 2 -2.69 3149-00-6 75.27 0 phenbutamide " -INDIGO-08151712092D 17 17 0 0 0 0 0 0 0 0999 V2000 -1.4298 -1.5630 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0181 -0.8460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8436 -0.8460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5745 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5745 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5745 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 11 14 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 M END " f 6 4 1 0 0 1 4 NA 5 2 InChI=1S/C11H16N2O3S/c1-2-3-9-12-11(14)13-17(15,16)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H2,12,13,14) CCCCNC(=O)NS(=O)(=O)C1=CC=CC=C1 12 AFOGBLYPWJJVAL-UHFFFAOYSA-N 1027 C9H23NO3PS 256.32 982 -2.82 -2.99 6736-03-4 35.53 0 echothiophate 1 " -INDIGO-08151712092D 15 14 0 0 0 0 0 0 0 0999 V2000 0.7140 -1.9723 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3856 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 -2.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -1.1478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 -1.5610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4281 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8561 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8561 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 M CHG 1 12 1 M END " A potent, long-acting cholinesterase inhibitor used as a miotic in the treatment of glaucoma. f 0 9 0 0 0 0 8 NA 4 0 InChI=1S/C9H23NO3PS/c1-6-12-14(11,13-7-2)15-9-8-10(3,4)5/h6-9H2,1-5H3/q+1 CCOP(=O)(OCC)SCC[N+](C)(C)C 3 1 BJOLKYGKSZKIGU-UHFFFAOYSA-N OFP 1028 C17H22NO 256.368 340 0.54 -6.83 7181-73-9 9.23 0 bephenium " -INDIGO-08151712092D 19 20 0 0 0 0 0 0 0 0999 V2000 -1.7872 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5017 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5017 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 M CHG 1 2 1 M END " f 12 5 0 0 0 0 6 NA 2 0 InChI=1S/C17H22NO/c1-18(2,15-16-9-5-3-6-10-16)13-14-19-17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3/q+1 C[N+](C)(CCOC1=CC=CC=C1)CC1=CC=CC=C1 12 AVWWVJUMXRXPNF-UHFFFAOYSA-N 1029 C16H32O2 256.43 3278 6.99 -5.48 25354-97-6 37.3 1 hexyldecanoic acid " -INDIGO-08151712092D 18 17 0 0 0 0 0 0 0 0999 V2000 -0.7170 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4319 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7129 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1468 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -2.3885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4319 -2.3885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4278 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8617 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1427 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5766 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8576 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2915 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5725 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0064 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2874 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0044 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 M END " viscous oil f 0 15 1 0 0 1 13 NA 2 1 InChI=1S/C16H32O2/c1-3-5-7-9-10-12-14-15(16(17)18)13-11-8-6-4-2/h15H,3-14H2,1-2H3,(H,17,18) CCCCCCCCC(CCCCCC)C(O)=O 1 JMOLZNNXZPAGBH-UHFFFAOYSA-N 1032 C10H6Cl2N2O2 257.07 3513 3.67 -3.55 1018-71-9 61.61 0 pyrrolnitrin -nit- " -INDIGO-08151712092D 16 17 0 0 0 0 0 0 0 0999 V2000 0.6592 -1.1894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 -0.7759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3736 -0.7759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6592 -2.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0573 -2.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3716 -2.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0573 -3.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7718 -2.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0861 -2.0144 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3716 -3.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6592 -3.6644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6029 -2.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5036 -1.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0881 -2.6818 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8404 -1.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1587 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 10 11 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 15 16 1 0 0 0 0 M CHG 2 1 1 2 -1 M END " 3-Chloro-4-(3-chloro-2-nitrophenyl)pyrrole. Antifungal antibiotic isolated from Pseudomonas pyrrocinia. It is effective mainly against Trichophyton, Microsporium, Epidermophyton, and Penicillium. f 10 0 0 0 2 0 2 NA 4 1 InChI=1S/C10H6Cl2N2O2/c11-8-3-1-2-6(10(8)14(15)16)7-4-13-5-9(7)12/h1-5,13H [O-][N+](=O)C1=C(C=CC=C1Cl)C1=CNC=C1Cl 12 QJBZDBLBQWFTPZ-UHFFFAOYSA-N 1033 C14H11NO4 257.245 327 2.78 -3.29 528-96-1 86.63 0 benzamidosalicylate " -INDIGO-08151712092D 19 20 0 0 0 0 0 0 0 0999 V2000 1.4289 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 M END " f 12 0 2 0 0 2 3 NA 5 3 InChI=1S/C14H11NO4/c16-12-8-10(6-7-11(12)14(18)19)15-13(17)9-4-2-1-3-5-9/h1-8,16H,(H,15,17)(H,18,19) OC(=O)C1=C(O)C=C(NC(=O)C2=CC=CC=C2)C=C1 15 GNZCRYWFWKFIDM-UHFFFAOYSA-N 1034 C10H15N3O5 257.246 314 -2.9 -1.7 322-35-0 148.07 1 benserazide " -INDIGO-08151712092D 18 18 0 0 0 0 0 0 0 0999 V2000 -0.7149 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -1.5629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1426 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1426 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1426 -3.2139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -2.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5744 -1.5629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -0.7374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5744 -3.2139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5744 -1.5629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 11 7 1 0 0 0 0 7 12 2 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 M END " An inhibitor of DOPA DECARBOXYLASE that does not enter the central nervous system. It is often given with LEVODOPA in the treatment of parkinsonism to prevent the conversion of levodopa to dopamine in the periphery, thereby increasing the amount that reaches the central nervous system and reducing the required dose. It has no antiparkinson actions when given alone. t 6 3 1 0 0 1 5 NA 8 7 InChI=1S/C10H15N3O5/c11-6(4-14)10(18)13-12-3-5-1-2-7(15)9(17)8(5)16/h1-2,6,12,14-17H,3-4,11H2,(H,13,18) NC(CO)C(=O)NNCC1=C(O)C(O)=C(O)C=C1 8 BNQDCRGUHNALGH-UHFFFAOYSA-N 1035 C11H16FN3O3 257.265 511 2.55 -3.72 61422-45-5 78.51 0 carmofur -uridine " -INDIGO-08151712092D 18 18 0 0 0 0 0 0 0 0999 V2000 -1.0734 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5011 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5011 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5011 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5011 -4.0395 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5011 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9330 -3.2140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9330 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 10 13 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 M END " f 0 6 5 0 1 3 5 NA 6 2 InChI=1S/C11H16FN3O3/c1-2-3-4-5-6-13-10(17)15-7-8(12)9(16)14-11(15)18/h7H,2-6H2,1H3,(H,13,17)(H,14,16,18) CCCCCCNC(=O)N1C=C(F)C(=O)NC1=O 11 AOCCBINRVIKJHY-UHFFFAOYSA-N 1036 C15H15NO3 257.289 2699 2.21 -3.29 26171-23-3 59.3 0 tolmetin 3 " -INDIGO-08151712092D 19 20 0 0 0 0 0 0 0 0999 V2000 0.6678 -1.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6678 -0.8296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -2.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3827 -2.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7026 -1.5630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3155 -2.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3827 -2.8924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0997 -1.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7026 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3847 -2.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1471 -2.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0997 -3.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8125 -2.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0997 -1.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8125 -2.8924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8146 -2.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5274 -3.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5295 -1.6552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8146 -2.8924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 12 15 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 M END " A non-steroidal anti-inflammatory agent (ANTI-INFLAMMATORY AGENTS, NON-STEROIDAL) similar in mode of action to INDOMETHACIN. f 10 3 2 0 0 2 4 NA 4 1 InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18) CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1 13 3 UPSPUYADGBWSHF-UHFFFAOYSA-N OFM 1037 C11H15NO4S 257.3 1079 2.31 -2.21 1213-06-5 74.68 0 etebenecid " -INDIGO-08151712092D 17 17 0 0 0 0 0 0 0 0999 V2000 -0.7145 -3.2120 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1280 -3.9264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3030 -3.9264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 M END " f 6 4 1 0 0 1 4 NA 5 1 InChI=1S/C11H15NO4S/c1-3-12(4-2)17(15,16)10-7-5-9(6-8-10)11(13)14/h5-8H,3-4H2,1-2H3,(H,13,14) CCN(CC)S(=O)(=O)C1=CC=C(C=C1)C(O)=O 10 UACOQEQOBAQRDQ-UHFFFAOYSA-N 1038 C16H19NO2 257.333 1656 3.38 -2.9 32359-34-5 21.7 0 medifoxamine " -INDIGO-08151712092D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.0020 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -6.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 14 18 2 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 17 19 1 0 0 0 0 M END " f 12 4 0 0 0 0 6 NA 3 0 InChI=1S/C16H19NO2/c1-17(2)13-16(18-14-9-5-3-6-10-14)19-15-11-7-4-8-12-15/h3-12,16H,13H2,1-2H3 CN(C)CC(OC1=CC=CC=C1)OC1=CC=CC=C1 12 QNMGHBMGNRQPNL-UHFFFAOYSA-N 1204 C15H11ClN2O 270.72 816 3.02 -4.09 1088-11-5 41.46 0 nordazepam -azepam " -INDIGO-08151712092D 19 21 0 0 0 0 0 0 0 0999 V2000 2.1434 -2.3870 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2866 -2.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1157 -2.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4279 -3.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4279 -3.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1423 -2.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1423 -4.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8568 -3.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8568 -3.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 15 18 2 0 0 0 0 16 19 2 0 0 0 0 17 19 1 0 0 0 0 M END " An intermediate in the metabolism of DIAZEPAM to OXAZEPAM. It may have actions similar to those of diazepam. f 12 1 2 0 1 2 1 NA 3 1 InChI=1S/C15H11ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19) ClC1=CC=C2NC(=O)CN=C(C3=CC=CC=C3)C2=C1 19 AKPLHCDWDRPJGD-UHFFFAOYSA-N 1039 C17H23NO 257.377 1574 3.53 -3.17 77-07-6 23.47 0 levorphanol 5 -orphan- " -INDIGO-08151712092D 21 24 0 0 0 0 0 0 0 0999 V2000 1.5436 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8291 -1.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4135 -1.8629 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0041 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -2.5794 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4156 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -2.5692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4115 -3.2857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6500 -2.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -2.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4135 -3.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -3.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0615 -3.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -2.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -3.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -3.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0636 -3.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -3.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0636 -4.7085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2365 -1.8650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2488 -1.3798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 3 21 1 6 0 0 0 4 7 1 0 0 0 0 8 5 1 0 0 0 0 5 9 1 0 0 0 0 5 20 1 1 0 0 0 6 10 1 0 0 0 0 8 7 1 1 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 15 18 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 M END " A narcotic analgesic that may be habit-forming. It is nearly as effective orally as by injection. f 6 11 0 0 0 0 0 NA 2 1 InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/t14-,16+,17+/m0/s1 CN1CC[C@]23CCCC[C@H]2[C@H]1CC1=C3C=C(O)C=C1 19 3 JAQUASYNZVUNQP-USXIJHARSA-N OFP 1040 C4H8Cl3O4P 257.43 1787 0.68 -1.56 52-68-6 55.76 0 metrifonate -fos " -INDIGO-08151712092D 12 11 0 0 0 0 0 0 0 0999 V2000 0.3564 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.9747 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -1.5630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -2.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -2.3885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7883 -1.5630 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4851 -2.6896 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6596 -2.6896 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 M END " An organochlorophosphate cholinesterase inhibitor that is used as an insecticide for the control of flies and roaches. It is also used in anthelmintic compositions for animals. (From Merck, 11th ed) f 0 4 0 0 3 0 4 NA 4 1 InChI=1S/C4H8Cl3O4P/c1-10-12(9,11-2)3(8)4(5,6)7/h3,8H,1-2H3 COP(=O)(OC)C(O)C(Cl)(Cl)Cl 3 NFACJZMKEDPNKN-UHFFFAOYSA-N 1041 C12H16ClNO3 257.71 1651 2.85 -1.95 51-68-3 38.77 0 meclofenoxate " -INDIGO-08151712092D 17 17 0 0 0 0 0 0 0 0999 V2000 -1.0734 -1.5630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5012 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5012 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7883 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9330 -3.2140 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -1.5630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9330 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 M END " An ester of DIMETHYLAMINOETHANOL and para-chlorophenoxyacetic acid. f 6 5 1 0 1 1 7 NA 4 0 InChI=1S/C12H16ClNO3/c1-14(2)7-8-16-12(15)9-17-11-5-3-10(13)4-6-11/h3-6H,7-9H2,1-2H3 CN(C)CCOC(=O)COC1=CC=C(Cl)C=C1 8 XZTYGFHCIAKPGJ-UHFFFAOYSA-N 1042 C6H11IO3 258.055 1454 0.86 -1.59 5634-39-9 38.69 0 iodinated glycerol " -INDIGO-08151712092D 10 10 0 0 0 0 0 0 0 0999 V2000 1.3827 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0976 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3827 -0.7374 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.6678 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0143 -1.4687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3994 -2.7469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6698 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4322 -2.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3847 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0996 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 M END " secretolytic agent; RN given refers to cpd without iodine locant f 0 6 0 0 1 0 2 NA 3 1 InChI=1S/C6H11IO3/c1-4(7)6-9-3-5(2-8)10-6/h4-6,8H,2-3H2,1H3 CC(I)C1OCC(CO)O1 4 LTINPJMVDKPJJI-UHFFFAOYSA-N 1058 C9H13N3O6 259.218 3363 -1.36 -0.86 50924-49-7 151.06 0 mizoribine -ribine " -INDIGO-08151712092D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.1516 -3.3697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6268 -2.6937 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3585 -1.9215 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4585 -2.6937 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0119 -1.4155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -1.5097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9440 -3.3615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6961 -1.9215 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0099 -2.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6227 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4110 -1.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0099 -2.8392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6941 -1.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4565 -0.7374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1259 -1.9215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4090 -1.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1239 -1.5097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4090 -2.7470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 1 1 0 0 0 3 6 1 0 0 0 0 4 7 1 6 0 0 0 8 4 1 0 0 0 0 8 5 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 8 11 1 1 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 M END " imidazole nucleoside with immunosuppressive activity isolated from culture filtrate of Eupenicillium brefeldianum; structure f 3 5 1 0 0 1 3 NA 9 5 InChI=1S/C9H13N3O6/c10-7(16)4-8(17)12(2-11-4)9-6(15)5(14)3(1-13)18-9/h2-3,5-6,9,13-15,17H,1H2,(H2,10,16)/t3-,5-,6-,9-/m1/s1 NC(=O)C1=C(O)N(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 10 HZQDCMWJEBCWBR-UUOKFMHZSA-N 1044 C10H10O8 258.182 45 -1.03 -0.67 642-83-1 105.2 0 aceglatone " -INDIGO-08151712092D 20 21 0 0 0 0 0 0 0 0999 V2000 1.4289 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.0370 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8578 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.0370 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.2120 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1454 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.7984 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1454 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8598 -2.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.8619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.3870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 1 1 1 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 8 6 1 0 0 0 0 6 9 1 0 0 0 0 6 19 1 6 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 11 1 0 0 0 0 12 8 1 0 0 0 0 8 20 1 6 0 0 0 9 13 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 6 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 M END " f 0 6 4 0 0 4 4 NA 8 0 InChI=1S/C10H10O8/c1-3(11)15-7-5-6(18-9(7)13)8(10(14)17-5)16-4(2)12/h5-8H,1-2H3/t5-,6-,7-,8+/m0/s1 CC(=O)O[C@H]1[C@H]2OC(=O)[C@H](OC(C)=O)[C@H]2OC1=O 15 ZOZKYEHVNDEUCO-DKXJUACHSA-N 1046 C8H20NO6P 257.223 3906 -12.6000003814697 -1.54 563-24-6 99.05 0 glycerylphosphorylcholine " -INDIGO-08151712092D 16 15 0 0 0 0 0 0 0 0999 V2000 -0.0020 -1.5630 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7129 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4138 -0.8460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4117 -0.8460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4319 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1468 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8617 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1468 -2.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -1.5630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5766 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5746 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5746 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 M CHG 2 5 -1 12 1 M END " A component of PHOSPHATIDYLCHOLINES or LECITHINS, in which the two hydroxy groups of GLYCEROL are esterified with fatty acids. (From Stedman, 26th ed) f 0 8 0 0 0 0 8 NA 7 2 InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3 C[N+](C)(C)CCOP([O-])(=O)OCC(O)CO 3 SUHOQUVVVLNYQR-UHFFFAOYSA-N 1047 C8H20NO6P 257.223 627 -12.6000003814697 -1.54 28319-77-9 99.05 0 choline alfoscerate " -INDIGO-08151712092D 16 15 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.5629 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4117 -0.8460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4138 -0.8460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -1.9747 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1447 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -2.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -1.5629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5745 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5745 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5745 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 8 6 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 1 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 M CHG 2 5 -1 12 1 M END " f 0 8 0 0 0 0 8 NA 7 2 InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1 C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)CO 3 SUHOQUVVVLNYQR-MRVPVSSYSA-N OFP 1075 C14H12O3S 260.31 2652 2.54 -3.91 33005-95-7 54.37 0 tiaprofenic acid -profen " -INDIGO-08151712092D 18 19 0 0 0 0 0 0 0 0999 V2000 1.0263 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0263 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3114 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7412 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3441 -1.4687 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0430 -2.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7412 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4561 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0263 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7887 -2.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4561 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1710 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7412 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1710 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4561 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7412 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1710 -1.5630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4561 -2.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 10 2 0 0 0 0 13 9 1 0 0 0 0 11 14 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 M END " t 10 2 2 0 0 2 4 NA 3 1 InChI=1S/C14H12O3S/c1-9(14(16)17)11-7-8-12(18-11)13(15)10-5-3-2-4-6-10/h2-9H,1H3,(H,16,17) CC(C(O)=O)C1=CC=C(S1)C(=O)C1=CC=CC=C1 13 GUHPRPJDBZHYCJ-UHFFFAOYSA-N 1048 C13H10N2O4 258.233 2616 0.53 -2 50-35-1 83.55 0 thalidomide 4 " -INDIGO-08151712092D 19 21 0 0 0 0 0 0 0 0999 V2000 0.5834 -3.7933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 6 3 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 13 17 1 0 0 0 0 15 18 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 M END " A piperidinyl isoindole originally introduced as a non-barbiturate hypnotic, but withdrawn from the market due to teratogenic effects. It has been reintroduced and used for a number of immunological and inflammatory disorders. Thalidomide displays immunosuppressive and anti-angiogenic activity. It inhibits release of TUMOR NECROSIS FACTOR-ALPHA from monocytes, and modulates other cytokine action. t 6 3 4 0 0 4 1 NA 6 1 InChI=1S/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17) O=C1N(C2CCC(=O)NC2=O)C(=O)C2=C1C=CC=C2 20 1 UEJJHQNACJXSKW-UHFFFAOYSA-N OFP 1049 C9H14N4O5 258.234 37 -2.33 -1.01 2627-69-2 156.85 0 acadesine " -INDIGO-08151712092D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.1516 -3.3697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6268 -2.6937 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3585 -1.9215 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4585 -2.6937 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0119 -1.4155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -1.5097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9440 -3.3615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6961 -1.9215 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0099 -2.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6227 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4110 -1.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0099 -2.8392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6941 -1.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4565 -0.7374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1259 -1.9215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4090 -1.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1239 -1.5097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4090 -2.7470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 1 1 0 0 0 3 6 1 0 0 0 0 4 7 1 6 0 0 0 8 4 1 0 0 0 0 8 5 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 8 11 1 1 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 M END " f 3 5 1 0 0 1 3 NA 9 5 InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1 NC(=O)C1=C(N)N(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 10 RTRQQBHATOEIAF-UUOKFMHZSA-N 1050 C15H14O4 258.273 3338 2.65 -3.84 3562-99-0 63.6 0 menbutone " -INDIGO-08151712092D 19 20 0 0 0 0 0 0 0 0999 V2000 0.3583 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0751 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0730 -3.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3543 -3.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0730 -4.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7856 -2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3543 -4.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5003 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -4.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7856 -4.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 -3.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -5.2872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 -4.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -5.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 11 14 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 M END " f 10 3 2 0 0 2 5 NA 4 1 InChI=1S/C15H14O4/c1-19-14-8-6-11(13(16)7-9-15(17)18)10-4-2-3-5-12(10)14/h2-6,8H,7,9H2,1H3,(H,17,18) COC1=CC=C(C(=O)CCC(O)=O)C2=CC=CC=C12 13 FHGJSJFIQNQBCK-UHFFFAOYSA-N 1051 C13H10N2O2S 258.3 3816 1.73 -3.64 7772-37-4 58.2 0 phethenylate -toin " -INDIGO-08151712092D 18 20 0 0 0 0 0 0 0 0999 V2000 -1.0020 -4.9463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2174 -5.2013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 -4.7163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0375 -5.9859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1175 -5.2013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1573 -4.1579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8550 -3.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8625 -5.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9660 -4.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0624 -3.3384 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4351 -3.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6800 -3.9889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3474 -6.6533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3710 -3.6022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8126 -2.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8401 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0850 -3.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6650 -2.5601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 14 15 2 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 M END " f 10 1 2 0 0 2 2 NA 4 2 InChI=1S/C13H10N2O2S/c16-11-13(15-12(17)14-11,10-7-4-8-18-10)9-5-2-1-3-6-9/h1-8H,(H2,14,15,16,17) O=C1NC(=O)C(N1)(C1=CC=CS1)C1=CC=CC=C1 18 DCPACFSINCUFEC-UHFFFAOYSA-N 1060 C13H13N3O3 259.265 3120 2.06 -3.06 31431-43-3 84.08 0 ciclobendazole -bendazole " -INDIGO-08151712092D 19 21 0 0 0 0 0 0 0 0999 V2000 -2.4422 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4422 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7278 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1567 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0133 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7278 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9899 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -2.6859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2989 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0133 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2989 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4176 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1300 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1300 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8445 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5589 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2734 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5589 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9878 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 8 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 M END " f 7 4 2 0 0 2 4 NA 6 2 InChI=1S/C13H13N3O3/c1-19-13(18)16-12-14-9-5-4-8(6-10(9)15-12)11(17)7-2-3-7/h4-7H,2-3H2,1H3,(H2,14,15,16,18) COC(=O)NC1=NC2=C(N1)C=CC(=C2)C(=O)C1CC1 17 OXLKOMYHDYVIDM-UHFFFAOYSA-N 1052 C9H10N2O3S2 258.31 1089 2.05 -2.57 452-35-7 82.28 0 ethoxzolamide " -INDIGO-08151712092D 16 17 0 0 0 0 0 0 0 0999 V2000 2.5016 -1.4514 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.8629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9131 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0881 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.4514 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -2.6879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.1015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.4514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 M END " A carbonic anhydrase inhibitor used as diuretic and in glaucoma. It may cause hypokalemia. f 7 2 0 0 0 0 3 NA 5 1 InChI=1S/C9H10N2O3S2/c1-2-14-6-3-4-7-8(5-6)15-9(11-7)16(10,12)13/h3-5H,2H2,1H3,(H2,10,12,13) CCOC1=CC2=C(C=C1)N=C(S2)S(N)(=O)=O 12 OUZWUKMCLIBBOG-UHFFFAOYSA-N OFM 4721 4948 1363687-32-4 dinutuximab 1 -ximab a human-mouse chimeric monoclonal antibody directed against disialoganglioside (GD2); used for treatment of refractory neuroblastoma & osteosarcoma f NA 1 1053 C18H26O 258.405 2851 6.83 -4.87 13741-18-9 20.23 1 xibornol " -INDIGO-08151712092D 19 21 0 0 0 0 0 0 0 0999 V2000 -1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.7984 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7145 -3.2119 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1382 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3193 -3.9366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7963 -4.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.4484 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1433 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 6 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 11 1 0 0 0 0 10 6 1 1 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 10 4 1 0 0 0 0 10 11 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 M END " f 6 12 0 0 0 0 1 NA 1 1 InChI=1S/C18H26O/c1-11-8-14(16(19)9-12(11)2)15-10-13-6-7-18(15,5)17(13,3)4/h8-9,13,15,19H,6-7,10H2,1-5H3/t13-,15+,18+/m1/s1 CC1=CC(O)=C(C=C1C)[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C 14 RNRHMQWZFJXKLZ-XUWXXGDYSA-N 1055 C15H11ClO2 258.7 3106 3.73 -4.14 3611-72-1 33.37 0 cloridarol " -INDIGO-08151712092D 18 20 0 0 0 0 0 0 0 0999 V2000 0.3562 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -3.2120 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 M END " t 14 1 0 0 1 0 2 NA 2 1 InChI=1S/C15H11ClO2/c16-12-7-5-10(6-8-12)15(17)14-9-11-3-1-2-4-13(11)18-14/h1-9,15,17H OC(C1=CC2=C(O1)C=CC=C2)C1=CC=C(Cl)C=C1 16 KBFBRIPYVVGWRS-UHFFFAOYSA-N 1056 C7H7BrN4O2 259.063 2047 0.93 -1.82 10381-75-6 69.3 0 pamabrom 32 " -INDIGO-08151712092D 14 15 0 0 0 0 0 0 0 0999 V2000 -0.7145 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.5620 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 11 14 1 0 0 0 0 M END " f 3 2 2 0 1 2 0 NA 6 1 InChI=1S/C7H7BrN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10) CN1C2=C(N=C(Br)N2)C(=O)N(C)C1=O 12 30 SKTFQHRVFFOHTQ-UHFFFAOYSA-N 1057 C11H12Cl2N2O 259.13 1593 3.46 -3.25 31036-80-3 33.62 0 lofexidine 1 -nidine " -INDIGO-08151712092D 16 17 0 0 0 0 0 0 0 0999 V2000 -0.0491 -2.3863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0491 -3.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6672 -1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6672 -3.6654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7634 -3.6654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6672 -1.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3814 -2.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4162 -3.1599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0294 -4.4369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0491 -0.7368 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3814 -0.7368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3814 -3.2110 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0957 -1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0977 -3.6654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8603 -4.4369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0957 -1.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 11 16 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 M END " Lofexidine is a central alpha-2 adrenergic agonist that binds to receptors on adrenergic neurons. This reduces the release of norepinephrine and decreases sympathetic tone. t 6 4 1 0 2 1 3 NA 3 1 InChI=1S/C11H12Cl2N2O/c1-7(11-14-5-6-15-11)16-10-8(12)3-2-4-9(10)13/h2-4,7H,5-6H2,1H3,(H,14,15) CC(OC1=C(Cl)C=CC=C1Cl)C1=NCCN1 11 1 KSMAGQUYOIHWFS-UHFFFAOYSA-N ONP 1059 C13H13N3O3 259.265 3317 -0.41 -2.05 191732-72-6 92.5 0 lenalidomide 6 " -INDIGO-08151712092D 19 21 0 0 0 0 0 0 0 0999 V2000 0.5834 -3.7933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 6 3 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 17 2 0 0 0 0 14 18 1 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 M END " Lenalidomide is an analogue of thalidomide with immunomodulatory, antiangiogenic, and antineoplastic properties. Lenalidomide inhibits proliferation and induces apoptosis of certain hematopoietic tumor cells including multiple myeloma, mantle cell lymphoma, and del (5q) myelodysplastic syndromes in vitro. Lenalidomide causes a delay in tumor growth in some in vivo nonclinical hematopoietic tumor models including multiple myeloma. Immunomodulatory properties of lenalidomide include activation of T cells and natural killer (NK) cells, increased numbers of NKT cells, and inhibition of pro-inflammatory cytokines (e.g., TNF-alpha and IL-6) by monocytes. In multiple myeloma cells, the combination of lenalidomide and dexamethasone synergizes the inhibition of cell proliferation and the induction of apoptosis. t 6 4 3 0 0 3 1 NA 6 2 InChI=1S/C13H13N3O3/c14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h1-3,10H,4-6,14H2,(H,15,17,18) NC1=C2CN(C3CCC(=O)NC3=O)C(=O)C2=CC=C1 19 1 GOTYRUGSSMKFNF-UHFFFAOYSA-N OFP 1061 C16H21NO2 259.349 2355 2.48 -4.2 196597-26-9 38.33 0 ramelteon 11 " -INDIGO-08151712092D 19 21 0 0 0 0 0 0 0 0999 V2000 0.3582 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -2.7984 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0707 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5037 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5037 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -2.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 3 1 1 1 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 11 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 17 2 0 0 0 0 18 19 1 0 0 0 0 M END " Ramelteon is a melatonin receptor agonist with both high affinity for melatonin MT1 and MT2 receptors and selectivity over the MT3 receptor. Ramelteon demonstrates full agonist activity in vitro in cells expressing human MT1 or MT2 receptors. The activity of ramelteon at the MT1 and MT2 receptors is believed to contribute to its sleep-promoting properties, as these receptors, acted upon by endogenous melatonin, are thought to be involved in the maintenance of the circadian rhythm underlying the normal sleep-wake cycle. f 6 9 1 0 0 1 4 NA 3 1 InChI=1S/C16H21NO2/c1-2-15(18)17-9-7-12-4-3-11-5-6-14-13(16(11)12)8-10-19-14/h5-6,12H,2-4,7-10H2,1H3,(H,17,18)/t12-/m0/s1 CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2 16 11 YLXDSYKOBKBWJQ-LBPRGKRZSA-N OFP 1063 C16H21NO2 259.349 2303 2.75 -3.51 525-66-6 41.49 0 propranolol 226 -olol " -INDIGO-08151712092D 20 21 0 0 0 0 0 0 0 0999 V2000 -2.2393 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9538 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9538 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2393 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5248 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5248 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9538 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6682 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6682 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2393 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8103 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0959 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6186 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3331 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0311 -0.9355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2061 -0.9355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0475 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7620 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4765 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7620 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 9 2 1 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 8 9 2 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 13 12 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 M END " A widely used non-cardioselective beta-adrenergic antagonist. Propranolol has been used for MYOCARDIAL INFARCTION; ARRHYTHMIA; ANGINA PECTORIS; HYPERTENSION; HYPERTHYROIDISM; MIGRAINE; PHEOCHROMOCYTOMA; and ANXIETY but adverse effects instigate replacement by newer drugs. t 10 6 0 0 0 0 6 NA 3 2 InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 CC(C)NCC(O)COC1=C2C=CC=CC2=CC=C1 11 130 AQHHHDLHHXJYJD-UHFFFAOYSA-N OFP 1106 C16H22O3 262.349 3279 5.92 -3.85 118-56-9 46.53 1 homosalate 2412 " -INDIGO-08151712092D 19 20 0 0 0 0 0 0 0 0999 V2000 -1.0727 -3.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.0994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -4.3379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -4.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -5.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -3.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -3.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -5.5743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -5.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -4.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -5.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2251 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9416 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 M END " cpd not photoallergenic f 6 9 1 0 0 1 3 NA 3 1 InChI=1S/C16H22O3/c1-11-8-12(10-16(2,3)9-11)19-15(18)13-6-4-5-7-14(13)17/h4-7,11-12,17H,8-10H2,1-3H3 CC1CC(CC(C)(C)C1)OC(=O)C1=C(O)C=CC=C1 12 2384 WSSJONWNBBTCMG-UHFFFAOYSA-N 1065 C15H21N3O 259.353 2266 2.6 -3.66 90-34-6 60.17 0 primaquine 7 -quine " -INDIGO-08151712092D 19 20 0 0 0 0 0 0 0 0999 V2000 0.7188 -1.9740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7188 -2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7106 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4314 -3.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0061 -3.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4314 -4.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1440 -2.7992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0061 -4.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7188 -4.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1440 -4.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 -3.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7085 -4.4599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -1.5624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 -4.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -4.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 14 18 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 M END " An aminoquinoline that is given by mouth to produce a radical cure and prevent relapse of vivax and ovale malarias following treatment with a blood schizontocide. It has also been used to prevent transmission of falciparum malaria by those returning to areas where there is a potential for re-introduction of malaria. Adverse effects include anemias and GI disturbances. (From Martindale, The Extra Pharmacopeia, 30th ed, p404) t 9 6 0 0 0 0 6 NA 4 2 InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 COC1=CC(NC(C)CCCN)=C2N=CC=CC2=C1 11 7 INDBQLZJXZLFIT-UHFFFAOYSA-N OFP 1066 C17H25NO 259.393 1022 4.36 -3.62 64840-90-0 20.31 0 eperisone " -INDIGO-08151712092D 19 20 0 0 0 0 0 0 0 0999 V2000 0.3562 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 M END " t 6 10 1 0 0 1 5 NA 2 0 InChI=1S/C17H25NO/c1-3-15-7-9-16(10-8-15)17(19)14(2)13-18-11-5-4-6-12-18/h7-10,14H,3-6,11-13H2,1-2H3 CCC1=CC=C(C=C1)C(=O)C(C)CN1CCCCC1 11 SQUNAWUMZGQQJD-UHFFFAOYSA-N 1067 C10H14ClN3OS 259.75 275 1.15 -2.57 1830-32-6 46.09 0 azintamide " -INDIGO-08151712092D 16 16 0 0 0 0 0 0 0 0999 V2000 -0.3561 -2.3863 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0724 -1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0724 -2.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7846 -2.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0724 -1.1481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7866 -1.9729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0724 -3.2110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5009 -1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7846 -0.7368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5009 -2.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7866 -1.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5009 -1.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 -1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5009 -0.7368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -0.7368 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 M END " f 4 5 1 0 1 1 5 NA 4 0 InChI=1S/C10H14ClN3OS/c1-3-14(4-2)10(15)7-16-9-6-5-8(11)12-13-9/h5-6H,3-4,7H2,1-2H3 CCN(CC)C(=O)CSC1=CC=C(Cl)N=N1 8 SSLKKMZJCJBOML-UHFFFAOYSA-N 1068 C16H18ClN 259.78 684 4.63 -5.39 13364-32-4 12.03 0 clobenzorex -orex " -INDIGO-08151712092D 18 19 0 0 0 0 0 0 0 0999 V2000 -1.0707 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.9735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4996 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -1.1485 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 1 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 M END " f 12 4 0 0 1 0 5 NA 1 1 InChI=1S/C16H18ClN/c1-13(11-14-7-3-2-4-8-14)18-12-15-9-5-6-10-16(15)17/h2-10,13,18H,11-12H2,1H3/t13-/m0/s1 C[C@@H](CC1=CC=CC=C1)NCC1=C(Cl)C=CC=C1 12 LRXXRIXDSAEIOR-ZDUSSCGKSA-N 1069 C7H9AsN2O4 260.081 3065 -1.24 -1.93 121-59-5 112.65 0 carbarsone " -INDIGO-08151712092D 14 14 0 0 0 0 0 0 0 0999 V2000 -1.7871 -2.3869 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 -1.3757 -3.1014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2007 -3.1014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4995 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 M END " sometimes used in treatment of intestinal amoebiasis f 6 0 1 0 0 1 2 NA 6 4 InChI=1S/C7H9AsN2O4/c9-7(11)10-6-3-1-5(2-4-6)8(12,13)14/h1-4H,(H3,9,10,11)(H2,12,13,14) NC(=O)NC1=CC=C(C=C1)[As](O)(O)=O 9 WWXBHTZSYYGCSG-UHFFFAOYSA-N 1070 C6H13O9P 260.135 3265 -3.29 -0.91 59-56-3 156.91 1 glucose-1-phosphate " -INDIGO-08151712092D 16 16 0 0 0 0 0 0 0 0999 V2000 -0.3564 -1.8641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -1.4523 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -2.6896 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6576 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.8641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4831 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -3.1034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -3.1034 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3585 -3.9289 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7883 -2.6896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -3.9289 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0734 -4.3407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -4.3407 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7883 -4.3407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7883 -3.9289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -5.1662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 1 1 1 0 0 0 3 7 1 0 0 0 0 8 3 1 0 0 0 0 9 7 1 0 0 0 0 8 10 1 1 0 0 0 11 8 1 0 0 0 0 9 12 1 6 0 0 0 13 9 1 0 0 0 0 13 11 1 0 0 0 0 11 14 1 6 0 0 0 12 15 1 0 0 0 0 13 16 1 1 0 0 0 M END " f 0 6 0 0 0 0 3 NA 9 6 InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1 OC[C@H]1O[C@H](OP(O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1O 6 HXXFSFRBOHSIMQ-VFUOTHLCSA-N OFM 1071 C14H12O5 260.245 3313 2.58 -3.21 82-02-0 57.9 0 khellin " -INDIGO-08151712092D 19 21 0 0 0 0 0 0 0 0999 V2000 -0.3562 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 10 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 13 17 2 0 0 0 0 14 15 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 M END " A vasodilator that also has bronchodilatory action. It has been employed in the treatment of angina pectoris, in the treatment of asthma, and in conjunction with ultraviolet light A, has been tried in the treatment of vitiligo. (From Martindale, The Extra Pharmacopoeia, 30th ed, p1024) f 8 3 3 0 0 1 2 NA 5 0 InChI=1S/C14H12O5/c1-7-6-9(15)10-11(16-2)8-4-5-18-12(8)14(17-3)13(10)19-7/h4-6H,1-3H3 COC1=C2OC=CC2=C(OC)C2=C1OC(C)=CC2=O 16 HSMPDPBYAYSOBC-UHFFFAOYSA-N 1072 C9H12N2O5S 260.26 3605 -1.86 -1.65 60084-10-8 125.9 0 tiazofurine " -INDIGO-08151712092D 17 18 0 0 0 0 0 0 0 0999 V2000 -0.1516 -3.3697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6268 -2.6937 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3585 -1.9214 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4585 -2.6937 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0119 -1.4155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -1.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9440 -3.3615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6961 -1.9214 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0099 -2.0136 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6227 -0.7374 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4110 -1.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6941 -1.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4564 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1259 -1.9214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4090 -1.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1239 -1.5097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4090 -2.7470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 1 1 0 0 0 3 6 1 0 0 0 0 4 7 1 6 0 0 0 8 4 1 0 0 0 0 8 5 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 8 11 1 1 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 M END " f 3 5 1 0 0 1 3 NA 7 4 InChI=1S/C9H12N2O5S/c10-8(15)3-2-17-9(11-3)7-6(14)5(13)4(1-12)16-7/h2,4-7,12-14H,1H2,(H2,10,15)/t4-,5-,6-,7-/m1/s1 NC(=O)C1=CSC(=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 10 FVRDYQYEVDDKCR-DBRKOABJSA-N 1073 C14H16N2O3 260.293 3436 1.91 -2.67 357-67-5 66.48 0 phetharbital -barb- " -INDIGO-08151712092D 19 20 0 0 0 0 0 0 0 0999 V2000 0.0082 -4.0247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0082 -4.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 M END " f 6 5 3 0 0 3 3 NA 5 1 InChI=1S/C14H16N2O3/c1-3-14(4-2)11(17)15-13(19)16(12(14)18)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,15,17,19) CCC1(CC)C(=O)NC(=O)N(C1=O)C1=CC=CC=C1 15 ILORKHQGIMGDFN-UHFFFAOYSA-N 1076 C14H12O3S 260.31 2546 2.54 -3.79 40828-46-4 54.37 0 suprofen -profen " -INDIGO-08151712092D 18 19 0 0 0 0 0 0 0 0999 V2000 -1.1198 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1198 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4053 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8342 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4053 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3112 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1004 -2.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4872 -1.4678 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3112 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0236 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9315 -2.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1710 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0236 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7400 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4545 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7400 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1689 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4545 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 14 13 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 M END " An IBUPROFEN-type anti-inflammatory analgesic and antipyretic. It inhibits prostaglandin synthesis and has been proposed as an anti-arthritic. t 10 2 2 0 0 2 4 NA 3 1 InChI=1S/C14H12O3S/c1-9(14(16)17)10-4-6-11(7-5-10)13(15)12-3-2-8-18-12/h2-9H,1H3,(H,16,17) CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=CS1 13 MDKGKXOCJGEUJW-UHFFFAOYSA-N OFM 1077 C12H24N2O4 260.334 509 2.34 -2.52 78-44-4 90.65 0 carisoprodol 107 " -INDIGO-08151712092D 18 17 0 0 0 0 0 0 0 0999 V2000 1.4269 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1414 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1475 -3.6112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7186 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1475 -4.4362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8538 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7186 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8620 -4.8477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4330 -4.8477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1475 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8620 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1475 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 M END " A centrally acting skeletal muscle relaxant whose mechanism of action is not completely understood but may be related to its sedative actions. It is used as an adjunct in the symptomatic treatment of musculoskeletal conditions associated with painful muscle spasm. (From Martindale, The Extra Pharmacopoeia, 30th ed, p1202) t 0 10 2 0 0 2 9 NA 6 2 InChI=1S/C12H24N2O4/c1-5-6-12(4,7-17-10(13)15)8-18-11(16)14-9(2)3/h9H,5-8H2,1-4H3,(H2,13,15)(H,14,16) CCCC(C)(COC(N)=O)COC(=O)NC(C)C 5 103 OFZCIYFFPZCNJE-UHFFFAOYSA-N OFP 1078 C15H20N2O2 260.337 1163 2.02 -1.98 5053-06-5 41.57 0 fenspiride " -INDIGO-08151712092D 19 21 0 0 0 0 0 0 0 0999 V2000 3.5703 -1.4453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9111 -1.9407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -1.6746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9397 -2.7719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6643 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -3.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2488 -1.6746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2488 -3.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4156 -1.6746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4156 -3.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 M END " f 6 8 1 0 0 1 3 NA 4 1 InChI=1S/C15H20N2O2/c18-14-16-12-15(19-14)7-10-17(11-8-15)9-6-13-4-2-1-3-5-13/h1-5H,6-12H2,(H,16,18) O=C1NCC2(CCN(CCC3=CC=CC=C3)CC2)O1 16 FVNFBBAOMBJTST-UHFFFAOYSA-N 1079 C14H20N4O 260.341 1430 2.67 -3.21 318-23-0 51.92 0 imolamine " -INDIGO-08151712092D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.4156 -3.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2989 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1300 -3.1587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0133 -3.5702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8618 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9612 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7278 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0133 -4.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5169 -1.8813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1474 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4463 -3.8261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1986 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4443 -3.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7278 -4.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1474 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5671 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5671 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2815 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2815 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 M END " blood platelet aggregation antagonist; RN given refers to parent cpd; structure f 6 6 2 0 0 2 6 NA 5 1 InChI=1S/C14H20N4O/c1-3-17(4-2)10-11-18-13(16-19-14(18)15)12-8-6-5-7-9-12/h5-9,15H,3-4,10-11H2,1-2H3 CCN(CC)CCN1C(=N)ON=C1C1=CC=CC=C1 12 MGSPDRWOUCPKNZ-UHFFFAOYSA-N 1080 C16H24N2O 260.381 2402 2.8 -2.87 91374-21-9 32.34 0 ropinirole 194 " -INDIGO-08151712092D 19 20 0 0 0 0 0 0 0 0999 V2000 0.3562 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 15 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 16 19 2 0 0 0 0 M END " Ropinirole is a non-ergoline dopamine agonist. The precise mechanism of action of ropinirole as a treatment for Parkinson’s disease is unknown, although it is thought to be related to its ability to stimulate dopamine D2 receptors within the caudate-putamen in the brain. f 6 9 1 0 0 1 7 NA 3 1 InChI=1S/C16H24N2O/c1-3-9-18(10-4-2)11-8-13-6-5-7-15-14(13)12-16(19)17-15/h5-7H,3-4,8-12H2,1-2H3,(H,17,19) CCCN(CCC)CCC1=CC=CC2=C1CC(=O)N2 11 63 UHSKFQJFRQCDBE-UHFFFAOYSA-N OFP 4723 4950 143653-53-6 abciximab -ximab A Fab fragment of the chimeric monoclonal antibody 7E3 that binds to the glycoprotein IIb-IIIa receptor of human platelets, and blocks PLATELET GLYCOPROTEIN GPIIB-IIIA COMPLEX, potently inhibiting PLATELET AGGREGATION. It is used in treatment of refractory unstable angina, and for prevention of ischemic complications in patients undergoing percutaneous coronary procedures such as ANGIOPLASTY; ATHERECTOMY; or stenting. f NA 1081 C16H24N2O 260.381 2032 4.61 -3.7 1491-59-4 44.62 0 oxymetazoline 237 -azoline " -INDIGO-08151712092D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.7615 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4760 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6694 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1290 -1.4678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7421 -2.7452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6694 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3818 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7615 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6694 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8128 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5753 -2.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0963 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3818 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0963 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8107 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0963 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8107 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 M END " Imidazoline derivative with sympathomimetic activity that stimulates alpha-adrenergic receptors in the arterioles of the nasal mucosa to produce vasoconstriction. f 6 9 1 0 0 1 3 NA 3 2 InChI=1S/C16H24N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,19H,6-7,9H2,1-5H3,(H,17,18) CC1=CC(=C(O)C(C)=C1CC1=NCCN1)C(C)(C)C 11 237 WYWIFABBXFUGLM-UHFFFAOYSA-N OFP 1082 C15H20N2S 260.4 1737 3.9 -3.33 493-78-7 6.48 0 methaphenilene " -INDIGO-08151712092D 18 19 0 0 0 0 0 0 0 0999 V2000 0.3112 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4033 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3112 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1178 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0318 -3.6112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7421 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3859 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7708 -1.8814 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0318 -4.4362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7421 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4546 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2171 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4546 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7462 -4.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3173 -4.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4546 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 13 18 1 0 0 0 0 14 15 2 0 0 0 0 M END " f 10 5 0 0 0 0 6 NA 2 0 InChI=1S/C15H20N2S/c1-16(2)10-11-17(13-15-9-6-12-18-15)14-7-4-3-5-8-14/h3-9,12H,10-11,13H2,1-2H3 CN(C)CCN(CC1=CC=CS1)C1=CC=CC=C1 11 LDYJXVUOVPVZKA-UHFFFAOYSA-N 1090 C16H23NO2 261.365 1085 2.79 -2.66 77-15-6 29.54 0 ethoheptazine " -INDIGO-08151712092D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.1658 -3.0839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5486 -3.4954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8782 -3.4954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1658 -1.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2549 -3.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5773 -2.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3521 -0.8935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8803 -2.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9693 -3.4831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3204 -1.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1638 -0.2487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8803 -2.9345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5927 -1.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5046 -0.8935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9888 -0.2487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5927 -3.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3092 -2.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3092 -0.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3092 -2.9345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 1 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 16 19 2 0 0 0 0 17 19 1 0 0 0 0 M END " major descriptor (65-83); on-line search AZEPINES (65-83); Index Medicus search ETHOHEPTAZINE (65-83); RN given refers to parent cpd; structure t 6 9 1 0 0 1 4 NA 3 0 InChI=1S/C16H23NO2/c1-3-19-15(18)16(14-8-5-4-6-9-14)10-7-12-17(2)13-11-16/h4-6,8-9H,3,7,10-13H2,1-2H3 CCOC(=O)C1(CCCN(C)CC1)C1=CC=CC=C1 12 WGJHHMKQBWSQIY-UHFFFAOYSA-N 1083 C7H15Cl2N2O2P 261.08 1421 0.92 -1.24 3778-73-2 41.57 0 ifosfamide 11 -mustine " -INDIGO-08151712092D 14 14 0 0 0 0 0 0 0 0999 V2000 0.3562 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -2.3869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -1.9734 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.9734 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -2.3869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0788 -0.7492 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 M END " Positional isomer of CYCLOPHOSPHAMIDE which is active as an alkylating agent and an immunosuppressive agent. f 0 7 0 0 2 0 5 NA 4 1 InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12) ClCCNP1(=O)OCCCN1CCCl 8 6 HOMGKSMUEGBAAB-UHFFFAOYSA-N OFP 1084 C7H15Cl2N2O2P 261.08 758 0.8 -1.24 50-18-0 41.57 0 cyclophosphamide 35 -fosfamide " -INDIGO-08151712092D 14 14 0 0 0 0 0 0 0 0999 V2000 0.0000 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.9735 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9735 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.2120 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 12 14 1 0 0 0 0 13 14 1 0 0 0 0 M END " Precursor of an alkylating nitrogen mustard antineoplastic and immunosuppressive agent that must be activated in the LIVER to form the active aldophosphamide. It has been used in the treatment of LYMPHOMA and LEUKEMIA. Its side effect, ALOPECIA, has been used for defleecing sheep. Cyclophosphamide may also cause sterility, birth defects, mutations, and cancer. f 0 7 0 0 2 0 5 NA 4 1 InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12) ClCCN(CCCl)P1(=O)NCCCO1 8 13 CMSMOCZEIVJLDB-UHFFFAOYSA-N OFP 4724 4951 679818-59-8 ofatumumab 2 -umab Ofatumumab is a human monoclonal antibody (IgG1) that binds specifically to a distinct epitope encompassing both the small and large extracellular loops of the CD20 molecule. The CD20 molecule is a transmembrane phosphoprotein expressed on B lymphocytes from the pre-B to mature B lymphocyte stage and on B cell tumours. The binding of ofatumumab to the membrane-proximal epitope of the CD20 molecule induces recruitment and activation of the complement pathway at the cell surface, leading to complement dependent cytotoxicity and resultant lysis of tumour cells. Ofatumumab has been shown to induce appreciable lysis of cells with high expression levels of complement defence molecules. f NA 1 1085 C13H11NO5 261.233 2024 1.66 -2.14 14698-29-4 76.07 0 oxolinic acid -oxacin " -INDIGO-08151712092D 19 21 0 0 0 0 0 0 0 0999 V2000 0.7145 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 13 18 1 0 0 0 0 15 19 1 0 0 0 0 18 19 1 0 0 0 0 M END " Synthetic antimicrobial related to NALIDIXIC ACID and used in URINARY TRACT INFECTIONS. f 6 3 4 0 0 2 2 NA 6 1 InChI=1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17) CCN1C=C(C(O)=O)C(=O)C2=C1C=C1OCOC1=C2 17 KYGZCKSPAKDVKC-UHFFFAOYSA-N 1086 C14H12FNO3 261.252 1197 2.43 -2.32 42835-25-6 57.61 0 flumequine -quine " -INDIGO-08151712092D 19 21 0 0 0 0 0 0 0 0999 V2000 0.6624 -4.8619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6616 -4.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0531 -3.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3760 -3.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0529 -2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7675 -4.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3759 -2.7977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6616 -2.3875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7675 -2.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4819 -3.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6614 -1.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7684 -1.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4820 -2.7977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1963 -4.0375 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3759 -1.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0539 -1.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0905 -4.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8050 -3.6248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0906 -4.8624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 11 8 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 16 1 0 0 0 0 4 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 M END " t 6 4 4 0 1 2 1 NA 4 1 InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19) CC1CCC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2 17 DPSPPJIUMHPXMA-UHFFFAOYSA-N 1087 C12H12N4O3 260.253 322 0.9 -2.83 22994-85-0 90.06 0 benznidazole 2 -nidazole " -INDIGO-09071710102D 19 20 0 0 0 0 0 0 0 0999 V2000 3.4179 -5.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7034 -5.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7034 -6.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4179 -7.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1323 -6.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1323 -5.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9889 -5.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2744 -5.9223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5600 -5.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1545 -5.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5600 -4.6848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8690 -5.5098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9552 -4.6894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7622 -4.5178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1747 -5.2323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6226 -5.8454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7942 -6.6524 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1811 -7.2044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5788 -6.9073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 M CHG 2 17 1 19 -1 M END " Benznidazole inhibits the synthesis of DNA, RNA, and proteins within the T. cruzi parasite. Studies suggest that benznidazole is reduced by a Type I nitroreductase (NTR) enzyme of T. cruzi producing a series of short-lived intermediates that may promote damage to several macromolecules including DNA. In mammalian cells, however, benznidazole is metabolized by reduction of the nitro group to an amino group by a Type II NTR enzyme. The precise mechanism of action is not known. Benznidazole is active against all three stages, trypomastigotes, amastigotes, and epimastigotes, of T. cruzi. However, the sensitivity of T. cruzi strains to benznidazole, from different geographic regions, may vary. f 9 2 1 0 0 1 5 NA 7 1 InChI=1S/C12H12N4O3/c17-11(14-8-10-4-2-1-3-5-10)9-15-7-6-13-12(15)16(18)19/h1-7H,8-9H2,(H,14,17) [O-][N+](=O)C1=NC=CN1CC(=O)NCC1=CC=CC=C1 14 1 CULUWZNBISUWAS-UHFFFAOYSA-N ONP 1088 C16H23NO2 261.365 3215 3.17 -3.63 28189-85-7 30.49 0 etoxadrol " -INDIGO-08151712092D 21 23 0 0 0 0 0 0 0 0999 V2000 1.3204 -2.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3204 -3.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6797 -2.3870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0266 -1.8813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4135 -3.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3941 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6571 -2.3870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4176 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3941 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1106 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3961 -3.0072 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1106 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8230 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3941 -3.8302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1085 -2.5937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8230 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1085 -4.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8230 -3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8230 -3.8322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1873 -1.7544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6817 -3.4187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 6 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 7 4 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 11 7 1 0 0 0 0 7 20 1 1 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 21 1 1 0 0 0 12 16 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 17 19 1 0 0 0 0 18 19 1 0 0 0 0 M END " f 6 10 0 0 0 0 3 NA 3 1 InChI=1S/C16H23NO2/c1-2-16(13-8-4-3-5-9-13)18-12-15(19-16)14-10-6-7-11-17-14/h3-5,8-9,14-15,17H,2,6-7,10-12H2,1H3/t14-,15+,16-/m0/s1 CC[C@@]1(OC[C@@H](O1)[C@@H]1CCCCN1)C1=CC=CC=C1 14 INOYCBNLWYEPSB-XHSDSOJGSA-N 1091 C16H23NO2 261.365 424 3.4 -3.87 54340-62-4 45.4 0 bufuralol -alol " -INDIGO-08151712092D 19 20 0 0 0 0 0 0 0 0999 V2000 -2.4996 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 12 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 M END " t 8 8 0 0 0 0 5 NA 3 2 InChI=1S/C16H23NO2/c1-5-11-7-6-8-12-9-14(19-15(11)12)13(18)10-17-16(2,3)4/h6-9,13,17-18H,5,10H2,1-4H3 CCC1=CC=CC2=C1OC(=C2)C(O)CNC(C)(C)C 10 SSEBTPPFLLCUMN-UHFFFAOYSA-N 1092 C16H23NO2 261.365 132 2.89 -2.74 77-20-3 29.54 0 alphaprodine " -INDIGO-08151712092D 19 20 0 0 0 0 0 0 0 0999 V2000 0.0020 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -2.7984 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4350 -1.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -3.6234 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7144 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1474 -1.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 1 1 1 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 6 10 1 1 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 11 15 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 17 19 1 0 0 0 0 M END " An opioid analgesic chemically related to and with an action resembling that of MEPERIDINE, but more rapid in onset and of shorter duration. It has been used in obstetrics, as pre-operative medication, for minor surgical procedures, and for dental procedures. (From Martindale, The Extra Pharmacopoeia, 30th ed, p1067) f 6 9 1 0 0 1 4 NA 3 0 InChI=1S/C16H23NO2/c1-4-15(18)19-16(14-8-6-5-7-9-14)10-11-17(3)12-13(16)2/h5-9,13H,4,10-12H2,1-3H3/t13-,16+/m0/s1 CCC(=O)O[C@@]1(CCN(C)C[C@@H]1C)C1=CC=CC=C1 12 UVAZQQHAVMNMHE-XJKSGUPXSA-N 1093 C19H19N 261.368 2438 4.44 -3.89 57262-94-9 3.24 0 setiptiline " -INDIGO-08151712092D 20 23 0 0 0 0 0 0 0 0999 V2000 0.7843 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3850 -1.4580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8293 -2.1706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4177 -1.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4137 -2.8832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8334 -2.1706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4177 -2.8832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -3.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7147 -3.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -4.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -3.2416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7147 -4.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4273 -3.2416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -4.9043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -4.9043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -3.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4273 -4.9043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1399 -3.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -4.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1399 -4.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 15 19 2 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 18 20 1 0 0 0 0 M END " f 12 5 2 0 0 0 0 NA 1 0 InChI=1S/C19H19N/c1-20-11-10-18-16-8-4-2-6-14(16)12-15-7-3-5-9-17(15)19(18)13-20/h2-9H,10-13H2,1H3 CN1CCC2=C(C1)C1=C(CC3=C2C=CC=C3)C=CC=C1 21 GVPIXRLYKVFFMK-UHFFFAOYSA-N 1094 C19H19N 261.368 2129 4.07 -3.97 82-88-2 3.24 0 phenindamine " -INDIGO-08151712092D 20 23 0 0 0 0 0 0 0 0999 V2000 2.5016 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.6235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 7 5 1 0 0 0 0 5 8 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 19 2 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 18 20 1 0 0 0 0 M END " t 12 5 2 0 0 0 1 NA 1 0 InChI=1S/C19H19N/c1-20-12-11-16-15-9-5-6-10-17(15)19(18(16)13-20)14-7-3-2-4-8-14/h2-10,19H,11-13H2,1H3 CN1CCC2=C(C1)C(C1=C2C=CC=C1)C1=CC=CC=C1 20 ISFHAYSTHMVOJR-UHFFFAOYSA-N 1107 C15H22N2O2 262.353 1697 2.17 -2.87 23694-81-7 57.28 0 mepindolol -olol " -INDIGO-08151712092D 19 20 0 0 0 0 0 0 0 0999 V2000 0.7144 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 14 2 0 0 0 0 12 16 1 0 0 0 0 13 15 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 M END " 2-methyl deriv of pindolol; RN given refers to parent cpd; structure t 8 7 0 0 0 0 6 NA 4 3 InChI=1S/C15H22N2O2/c1-10(2)16-8-12(18)9-19-15-6-4-5-14-13(15)7-11(3)17-14/h4-7,10,12,16-18H,8-9H2,1-3H3 CC(C)NCC(O)COC1=CC=CC2=C1C=C(C)N2 10 NXWGWUVGUSFQJC-UHFFFAOYSA-N 1095 C14H19N3S 261.39 1738 2.95 -2.96 91-80-5 19.37 0 methapyrilene " -INDIGO-08151712092D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.3582 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5957 -4.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0399 -3.1198 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4268 -4.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6930 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 13 18 1 0 0 0 0 14 15 2 0 0 0 0 M END " Histamine H1 antagonist with sedative action used as a hypnotic and in allergies. f 9 5 0 0 0 0 6 NA 3 0 InChI=1S/C14H19N3S/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14/h3-8,11H,9-10,12H2,1-2H3 CN(C)CCN(CC1=CC=CS1)C1=CC=CC=N1 11 HNJJXZKZRAWDPF-UHFFFAOYSA-N 1096 C17H27NO 261.409 3672 4.52 -4.27 24622-72-8 12.47 0 amixetrine " -INDIGO-08151712092D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.0354 -2.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6800 -1.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7499 -1.9845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0345 -3.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3945 -2.3975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4634 -2.3975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6800 -3.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7509 -3.6362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5041 -3.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1725 -2.0571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4643 -3.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6781 -4.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7489 -4.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3055 -3.3703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7211 -2.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1779 -3.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0345 -4.8725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1788 -4.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8924 -3.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 M END " t 6 11 0 0 0 0 7 NA 2 0 InChI=1S/C17H27NO/c1-15(2)10-13-19-17(14-18-11-6-7-12-18)16-8-4-3-5-9-16/h3-5,8-9,15,17H,6-7,10-14H2,1-2H3 CC(C)CCOC(CN1CCCC1)C1=CC=CC=C1 10 ISRODTBNJUAWEJ-UHFFFAOYSA-N 1097 C14H12ClNO2 261.71 2698 5.51 -4.22 13710-19-5 49.33 1 tolfenamic acid -fenamic acid " -INDIGO-08151712092D 18 19 0 0 0 0 0 0 0 0999 V2000 0.3582 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.9735 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 9 16 2 0 0 0 0 10 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 2 0 0 0 0 13 18 1 0 0 0 0 M END " f 12 1 1 0 1 1 3 NA 3 2 InChI=1S/C14H12ClNO2/c1-9-11(15)6-4-8-12(9)16-13-7-3-2-5-10(13)14(17)18/h2-8,16H,1H3,(H,17,18) CC1=C(NC2=C(C=CC=C2)C(O)=O)C=CC=C1Cl 13 YEZNLOUZAIOMLT-UHFFFAOYSA-N 1098 C14H12ClNO2 261.71 634 3.14 -2.56 89943-82-8 42.35 0 cicletanine " -INDIGO-08151712092D 18 20 0 0 0 0 0 0 0 0999 V2000 -1.7851 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -4.4484 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 9 5 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 M END " t 11 3 0 0 1 0 1 NA 3 1 InChI=1S/C14H12ClNO2/c1-8-13(17)12-7-18-14(11(12)6-16-8)9-2-4-10(15)5-3-9/h2-6,14,17H,7H2,1H3 CC1=NC=C2C(OCC2=C1O)C1=CC=C(Cl)C=C1 16 CVKNDPRBJVBDSS-UHFFFAOYSA-N 1099 C12H10N2O5 262.221 657 1.91 -2.44 28657-80-9 88.43 0 cinoxacin -oxacin " -INDIGO-08151712092D 19 21 0 0 0 0 0 0 0 0999 V2000 0.7145 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 13 18 1 0 0 0 0 15 19 1 0 0 0 0 18 19 1 0 0 0 0 M END " Synthetic antimicrobial related to OXOLINIC ACID and NALIDIXIC ACID and used in URINARY TRACT INFECTIONS. f 6 3 3 0 0 3 2 NA 7 1 InChI=1S/C12H10N2O5/c1-2-14-7-4-9-8(18-5-19-9)3-6(7)11(15)10(13-14)12(16)17/h3-4H,2,5H2,1H3,(H,16,17) CCN1N=C(C(O)=O)C(=O)C2=C1C=C1OCOC1=C2 17 VDUWPHTZYNWKRN-UHFFFAOYSA-N OFM 1100 C12H22O6 262.302 3213 -1.02 -1.97 1954-28-5 61.98 0 etoglucid " -INDIGO-08151712092D 18 19 0 0 0 0 0 0 0 0999 V2000 -3.9330 -1.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -1.4503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6479 -1.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -1.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4796 -1.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0638 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -1.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -1.8620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -1.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -1.4503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7883 -1.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -1.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -1.8620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9330 -1.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6479 -1.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4796 -1.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0638 -2.5749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 18 1 0 0 0 0 M END " Alkylating antineoplastic agent used especially in bladder neoplasms. It is toxic to hair follicles, gastro-intestinal tract, and vasculature. f 0 12 0 0 0 0 13 NA 6 0 InChI=1S/C12H22O6/c1(13-3-5-15-7-11-9-17-11)2-14-4-6-16-8-12-10-18-12/h11-12H,1-10H2 C(COCCOCC1CO1)OCCOCC1CO1 6 UMILHIMHKXVDGH-UHFFFAOYSA-N 1101 C14H18N2O3 262.309 3824 2.71 -3.16 3625-25-0 75.27 0 reposal -barb- " -INDIGO-08151712092D 19 21 0 0 0 0 0 0 0 0999 V2000 0.2128 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9248 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2128 -2.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2128 -3.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9268 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5012 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5012 -3.8811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9268 -3.8811 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9268 -1.4076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6408 -2.6454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0168 -2.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6854 -1.4281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6408 -3.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8413 -2.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4301 -1.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3549 -3.8811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4301 -2.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3569 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1707 -1.4281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 8 13 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 18 19 1 0 0 0 0 M END " f 0 9 5 0 0 3 2 NA 5 2 InChI=1S/C14H18N2O3/c1-2-14(11(17)15-13(19)16-12(14)18)10-6-8-3-4-9(5-8)7-10/h6,8-9H,2-5,7H2,1H3,(H2,15,16,17,18,19) CCC1(C(=O)NC(=O)NC1=O)C1=CC2CCC(C2)C1 18 MKELYWOVSPVORM-UHFFFAOYSA-N 1102 C14H18N2O3 262.309 1748 1.81 -3.7 151-83-7 66.48 0 methohexital 2 -barb- " -INDIGO-08151712092D 19 19 0 0 0 0 0 0 0 0999 V2000 -0.4420 0.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1564 0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1564 -0.7955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4420 -1.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2725 -0.7955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2725 0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4420 -2.0331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8709 0.4420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9870 0.4420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8545 1.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0295 1.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7955 1.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2080 1.8709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4420 1.8709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6795 1.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5045 1.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3295 1.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7420 0.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9870 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 2 0 0 0 0 2 8 2 0 0 0 0 6 9 2 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 15 16 3 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 5 19 1 0 0 0 0 M END " An intravenous anesthetic with a short duration of action that may be used for induction of anesthesia. f 0 7 5 2 0 3 5 NA 5 1 InChI=1S/C14H18N2O3/c1-5-7-8-10(3)14(9-6-2)11(17)15-13(19)16(4)12(14)18/h6,10H,2,5,9H2,1,3-4H3,(H,15,17,19) CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O 11 1 NZXKDOXHBHYTKP-UHFFFAOYSA-N OFP 1103 C13H14N2O2S 262.33 3686 1.63 -3.61 104-22-3 72.19 0 benzylsulfamide -sulfa- " -INDIGO-08151712092D 18 19 0 0 0 0 0 0 0 0999 V2000 0.3562 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.6234 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9151 -4.3378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0901 -4.3378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 15 18 2 0 0 0 0 M END " f 12 1 0 0 0 0 4 NA 4 2 InChI=1S/C13H14N2O2S/c14-18(16,17)13-8-6-12(7-9-13)15-10-11-4-2-1-3-5-11/h1-9,15H,10H2,(H2,14,16,17) NS(=O)(=O)C1=CC=C(NCC2=CC=CC=C2)C=C1 14 HLIBJQGJVDHCNB-UHFFFAOYSA-N 1105 C16H22O3 262.349 3746 3.32 -3.19 5977-10-6 57.53 0 fencibutirol " -INDIGO-08151712092D 19 20 0 0 0 0 0 0 0 0999 V2000 1.5790 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5790 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2935 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8645 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2935 -4.8620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8645 -4.8620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0079 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8645 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8645 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1480 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1480 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5644 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5644 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2809 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2809 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9953 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9953 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7098 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7098 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 M END " t 6 9 1 0 0 1 4 NA 3 2 InChI=1S/C16H22O3/c1-2-14(15(17)18)16(19)10-8-13(9-11-16)12-6-4-3-5-7-12/h3-7,13-14,19H,2,8-11H2,1H3,(H,17,18) CCC(C(O)=O)C1(O)CCC(CC1)C1=CC=CC=C1 11 HPLFQKUIHGZHPH-UHFFFAOYSA-N 1108 C18H18N2 262.356 630 4.13 -4.73 53267-01-9 24.39 0 cibenzoline " -INDIGO-08151712092D 21 24 0 0 0 0 0 0 0 0999 V2000 -0.5598 -2.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9723 -2.8899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1473 -2.8899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7692 -2.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1858 -3.6868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9827 -1.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7796 -1.6660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3630 -2.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1495 -3.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3526 -3.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9827 -3.9004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1962 -4.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6129 -5.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8160 -5.0671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6025 -4.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5671 -2.4774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3208 -2.8130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8728 -2.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4603 -1.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6534 -1.6570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4360 -3.4733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 1 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 6 2 0 0 0 0 4 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 5 11 2 0 0 0 0 5 15 1 0 0 0 0 3 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 16 17 1 0 0 0 0 16 20 2 0 0 0 0 3 21 1 0 0 0 0 M END " t 12 5 1 0 0 1 3 NA 2 1 InChI=1S/C18H18N2/c1-3-7-14(8-4-1)18(15-9-5-2-6-10-15)13-16(18)17-19-11-12-20-17/h1-10,16H,11-13H2,(H,19,20) C1C(C2=NCCN2)C1(C1=CC=CC=C1)C1=CC=CC=C1 20 IPOBOOXFSRWSHL-UHFFFAOYSA-N 1109 C13H11ClN2O2 262.69 705 5.03 -3.69 17737-65-4 62.22 1 clonixin -nixin " -INDIGO-08151712092D 18 19 0 0 0 0 0 0 0 0999 V2000 0.3582 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.9735 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 9 16 2 0 0 0 0 10 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 2 0 0 0 0 13 18 1 0 0 0 0 M END " Anti-inflammatory analgesic. f 11 1 1 0 1 1 3 NA 4 2 InChI=1S/C13H11ClN2O2/c1-8-10(14)5-2-6-11(8)16-12-9(13(17)18)4-3-7-15-12/h2-7H,1H3,(H,15,16)(H,17,18) CC1=C(NC2=C(C=CC=N2)C(O)=O)C=CC=C1Cl 13 CLOMYZFHNHFSIQ-UHFFFAOYSA-N 1118 C19H21N 263.384 2320 4.72 -6.06 438-60-8 12.03 0 protriptyline 10 -triptyline " -INDIGO-08151712092D 20 22 0 0 0 0 0 0 0 0999 V2000 -0.3603 -3.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -3.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -2.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -3.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3521 -2.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -3.9940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3521 -1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0645 -2.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -2.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -3.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0645 -1.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7769 -2.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7759 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -2.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7769 -1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 2 0 0 0 0 13 16 2 0 0 0 0 14 19 1 0 0 0 0 15 19 2 0 0 0 0 17 20 2 0 0 0 0 18 20 1 0 0 0 0 M END " Tricyclic antidepressant similar in action and side effects to IMIPRAMINE. It may produce excitation. f 12 5 2 0 0 0 4 NA 1 1 InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-10,12-13,19-20H,6,11,14H2,1H3 CNCCCC1C2=CC=CC=C2C=CC2=C1C=CC=C2 17 5 BWPIARFWQZKAIA-UHFFFAOYSA-N OFP 1110 C9H11F2N3O4 263.201 1283 -0.41 -1.07 95058-81-4 108.38 0 gemcitabine 72 -citabine " -INDIGO-08151712092D 18 19 0 0 0 0 0 0 0 0999 V2000 0.4135 -0.7370 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3132 -1.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4872 -1.3552 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0450 -2.3256 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1444 -1.5538 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7001 -2.8312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6694 -2.7391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6295 -0.8864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3818 -2.3256 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3818 -2.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6694 -3.5641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0963 -2.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3818 -1.5006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0983 -2.7391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3818 -3.9756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8107 -2.3256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0983 -3.5641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8128 -3.9756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 5 2 1 0 0 0 0 4 6 1 1 0 0 0 4 7 1 0 0 0 0 5 8 1 6 0 0 0 9 5 1 0 0 0 0 9 6 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 9 12 1 1 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 14 17 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 M END " Gemcitabine kills cells undergoing DNA synthesis and blocks the progression of cells through the G1/S-phase boundary. Gemcitabine is metabolized by nucleoside kinases to diphosphate (dFdCDP) and triphosphate (dFdCTP) nucleosides. Gemcitabine diphosphate inhibits ribonucleotide reductase, an enzyme responsible for catalyzing the reactions that generate deoxynucleoside triphosphates for DNA synthesis, resulting in reductions in deoxynucleotide concentrations, including dCTP. Gemcitabine triphosphate competes with dCTP for incorporation into DNA. The reduction in the intracellular concentration of dCTP by the action of the diphosphate enhances the incorporation of gemcitabine triphosphate into DNA (selfpotentiation). After the gemcitabine nucleotide is incorporated into DNA, only one additional nucleotide is added to the growing DNA strands, which eventually results in the initiation of apoptotic cell death. f 0 5 4 0 2 2 2 NA 7 3 InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1 NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)C1(F)F 11 30 SDUQYLNIPVEERB-QPPQHZFASA-N OFP 1111 C12H9NO6 263.205 3360 1.5 -2.1 37065-29-5 85.3 0 miloxacin -oxacin " -INDIGO-08151712092D 19 21 0 0 0 0 0 0 0 0999 V2000 0.7144 -4.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8598 -2.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8598 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 13 18 1 0 0 0 0 15 19 1 0 0 0 0 18 19 1 0 0 0 0 M END " f 6 2 4 0 0 2 2 NA 7 1 InChI=1S/C12H9NO6/c1-17-13-4-7(12(15)16)11(14)6-2-9-10(3-8(6)13)19-5-18-9/h2-4H,5H2,1H3,(H,15,16) CON1C=C(C(O)=O)C(=O)C2=C1C=C1OCOC1=C2 17 ABQYZRZVRIPTPI-UHFFFAOYSA-N 1125 C12H16N4O3 264.285 1476 0.45 -2.27 7248-21-7 108.02 0 iprazochrome " -INDIGO-08151712092D 19 20 0 0 0 0 0 0 0 0999 V2000 2.8578 -1.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.6706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -0.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.6706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -2.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.6706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -3.7320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.2571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.9070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.3195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -2.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -3.3195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -2.0820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 9 6 1 0 0 0 0 9 7 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 M END " used in prophylaxis of migraine t 0 5 7 0 0 3 2 NA 7 3 InChI=1S/C12H16N4O3/c1-6(2)16-5-11(18)7-3-8(14-15-12(13)19)10(17)4-9(7)16/h3-4,6,11,18H,5H2,1-2H3,(H3,13,15,19) CC(C)N1CC(O)C2=CC(=NNC(N)=O)C(=O)C=C12 14 XZKVIDLLLOUTSS-UHFFFAOYSA-N 1112 C15H21NO3 263.337 3288 1.56 -1.62 468-56-4 49.77 0 hydroxypethidine -eridine " -INDIGO-08151712092D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.3542 -1.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -0.7472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3603 -0.7472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 -2.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 -3.3717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -2.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3603 -2.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5037 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.7832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7831 -2.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3603 -1.3081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7831 -3.3717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7892 -2.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -0.8967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -3.7832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5037 -2.5467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7892 -1.3081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 16 19 1 0 0 0 0 M END " f 6 8 1 0 0 1 4 NA 4 1 InChI=1S/C15H21NO3/c1-3-19-14(18)15(7-9-16(2)10-8-15)12-5-4-6-13(17)11-12/h4-6,11,17H,3,7-10H2,1-2H3 CCOC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1 12 WTJBNMUWRKPFRS-UHFFFAOYSA-N 1113 C16H22FNO 263.356 1677 3.88 -3.73 3575-80-2 20.31 0 melperone -perone " -INDIGO-08151712092D 19 20 0 0 0 0 0 0 0 0999 V2000 -1.4289 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -4.8620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.0985 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 M END " f 6 9 1 0 1 1 5 NA 2 0 InChI=1S/C16H22FNO/c1-13-8-11-18(12-9-13)10-2-3-16(19)14-4-6-15(17)7-5-14/h4-7,13H,2-3,8-12H2,1H3 CC1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1 11 DKMFBWQBDIGMHM-UHFFFAOYSA-N 1116 C16H25NO2 263.381 2711 3.1 -2.55 27203-92-5 32.7 0 tramadol 233 -adol " -INDIGO-08151712092D 19 20 0 0 0 0 0 0 0 0999 V2000 0.0000 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.2120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4289 -2.7985 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7145 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 6 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 17 19 1 0 0 0 0 M END " A narcotic analgesic proposed for severe pain. It may be habituating. f 6 10 0 0 0 0 4 NA 3 1 InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1 COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C 10 206 TVYLLZQTGLZFBW-ZBFHGGJFSA-N OFP 1117 C16H25NO2 263.381 445 4.01 -3.03 14007-64-8 29.54 0 butetamate -verine " -INDIGO-08151712092D 19 19 0 0 0 0 0 0 0 0999 V2000 -1.0727 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 M END " t 6 9 1 0 0 1 9 NA 3 0 InChI=1S/C16H25NO2/c1-4-15(14-10-8-7-9-11-14)16(18)19-13-12-17(5-2)6-3/h7-11,15H,4-6,12-13H2,1-3H3 CCC(C(=O)OCCN(CC)CC)C1=CC=CC=C1 8 CKWHSYRZDLWQFV-UHFFFAOYSA-N 1139 C15H23NO3 265.353 2027 2.09 -2.59 6452-71-7 50.72 0 oxprenolol -olol " -INDIGO-08151712092D 19 19 0 0 0 0 0 0 0 0999 V2000 -0.3603 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0748 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0748 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5037 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5037 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9285 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 M END " A beta-adrenergic antagonist used in the treatment of hypertension, angina pectoris, arrhythmias, and anxiety. t 6 7 2 0 0 0 9 NA 4 2 InChI=1S/C15H23NO3/c1-4-9-18-14-7-5-6-8-15(14)19-11-13(17)10-16-12(2)3/h4-8,12-13,16-17H,1,9-11H2,2-3H3 CC(C)NCC(O)COC1=C(OCC=C)C=CC=C1 7 CEMAWMOMDPGJMB-UHFFFAOYSA-N OFM 1128 C14H20N2O3 264.325 2290 1.82 -2.71 66532-85-2 58.64 0 propacetamol " -INDIGO-08151712092D 19 19 0 0 0 0 0 0 0 0999 V2000 0.3583 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.3869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 M END " prodrug for acetaminophen f 6 6 2 0 0 2 7 NA 5 1 InChI=1S/C14H20N2O3/c1-4-16(5-2)10-14(18)19-13-8-6-12(7-9-13)15-11(3)17/h6-9H,4-5,10H2,1-3H3,(H,15,17) CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1 10 QTGAJCQTLIRCFL-UHFFFAOYSA-N 1119 C19H21N 263.384 1971 4.32 -5.48 72-69-5 12.03 0 nortriptyline 98 -triptyline " -INDIGO-08151712092D 20 22 0 0 0 0 0 0 0 0999 V2000 -0.3603 -3.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -3.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -2.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -3.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3521 -2.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -3.9940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3521 -1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0645 -2.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -2.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -3.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0645 -1.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7769 -2.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7759 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -2.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7769 -1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 2 0 0 0 0 13 16 1 0 0 0 0 14 19 1 0 0 0 0 15 19 2 0 0 0 0 17 20 2 0 0 0 0 18 20 1 0 0 0 0 M END " A metabolite of AMITRIPTYLINE that is also used as an antidepressive agent. Nortriptyline is used in major depression, dysthymia, and atypical depressions. f 12 5 2 0 0 0 3 NA 1 1 InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3 CNCCC=C1C2=CC=CC=C2CCC2=C1C=CC=C2 17 62 PHVGLTMQBUFIQQ-UHFFFAOYSA-N OFP 1120 C14H17NS2 263.42 3156 3.43 -3.5 524-84-5 3.24 0 dimethylthiambutene " -INDIGO-08151712092D 17 18 0 0 0 0 0 0 0 0999 V2000 -0.0252 -2.8099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7722 -2.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2378 -3.6070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6079 -2.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3569 -3.1797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9223 -4.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4280 -4.1369 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4228 -2.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2883 -1.4638 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1543 -2.9660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1423 -3.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7065 -4.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1084 -4.8990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6385 -1.3632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9541 -0.9338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7371 -3.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3670 -2.1689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 5 2 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 12 13 2 0 0 0 0 14 15 2 0 0 0 0 M END " t 8 4 2 0 0 0 4 NA 1 0 InChI=1S/C14H17NS2/c1-11(15(2)3)10-12(13-6-4-8-16-13)14-7-5-9-17-14/h4-11H,1-3H3 CC(C=C(C1=CC=CS1)C1=CC=CS1)N(C)C 11 CANBGVXYBPOLRR-UHFFFAOYSA-N 1121 C14H14ClNO2 263.72 3718 4.28 -3.68 42779-82-8 42.23 0 clopirac -ac " -INDIGO-08151712092D 18 19 0 0 0 0 0 0 0 0999 V2000 1.2693 -4.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4749 -4.5406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1781 -4.0370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2088 -5.3124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8619 -4.5406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1781 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9294 -5.7137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6223 -5.3124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6459 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8946 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5343 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9294 -6.5387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8946 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5343 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6439 -6.9502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2170 -6.9502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1781 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1781 -0.7370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 M END " f 10 3 1 0 1 1 3 NA 3 1 InChI=1S/C14H14ClNO2/c1-9-7-11(8-14(17)18)10(2)16(9)13-5-3-12(15)4-6-13/h3-7H,8H2,1-2H3,(H,17,18) CC1=CC(CC(O)=O)=C(C)N1C1=CC=C(Cl)C=C1 12 SJCRQMUYEQHNTC-UHFFFAOYSA-N 1122 C14H14ClNS 263.78 2657 4.39 -4.08 55142-85-3 3.24 0 ticlopidine 1 " -INDIGO-08151712092D 17 19 0 0 0 0 0 0 0 0999 V2000 -0.7165 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.7370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.7984 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 13 1 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 16 17 1 0 0 0 0 M END " An effective inhibitor of platelet aggregation commonly used in the placement of STENTS in CORONARY ARTERIES. f 10 4 0 0 1 0 2 NA 1 0 InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2 ClC1=C(CN2CCC3=C(C2)C=CS3)C=CC=C1 15 1 PHWBOXQYWZNQIN-UHFFFAOYSA-N OFP 1145 C10H8BrN3O 266.098 3689 1.28 -3.12 56741-95-8 67.48 0 bropirimine " -INDIGO-08151712092D 15 16 0 0 0 0 0 0 0 0999 V2000 -0.5241 -4.1457 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.1904 -3.7332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1923 -2.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9068 -4.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9068 -2.4970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5231 -2.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9059 -4.9725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6212 -3.7345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6193 -2.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -2.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5232 -1.6702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3338 -2.4957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9522 -2.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -1.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9520 -1.6725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 8 9 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 M END " f 6 0 4 0 1 2 1 NA 4 2 InChI=1S/C10H8BrN3O/c11-7-8(6-4-2-1-3-5-6)13-10(12)14-9(7)15/h1-5H,(H3,12,13,14,15) NC1=NC(=C(Br)C(=O)N1)C1=CC=CC=C1 13 CIUUIPMOFZIWIZ-UHFFFAOYSA-N 1126 C11H12N4O2S 264.3 2522 0.6 -2.93 599-88-2 97.97 0 sulfaperin sulfa- " -INDIGO-08151712092D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.3562 -1.9735 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7697 -1.2590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 -1.2590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -3.6235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 M END " f 10 1 0 0 0 0 2 NA 6 2 InChI=1S/C11H12N4O2S/c1-8-6-13-11(14-7-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15) CC1=CN=C(NS(=O)(=O)C2=CC=C(N)C=C2)N=C1 15 DZQVFHSCSRACSX-UHFFFAOYSA-N 1127 C11H12N4O2S 264.3 2510 0.6 -2.94 127-79-7 97.97 0 sulfamerazine sulfa- " -INDIGO-08151712092D 18 19 0 0 0 0 0 0 0 0999 V2000 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -2.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -4.0145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 11 17 1 0 0 0 0 6 18 2 0 0 0 0 2 18 1 0 0 0 0 M END " A sulfanilamide that is used as an antibacterial agent. f 10 1 0 0 0 0 2 NA 6 2 InChI=1S/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15) CC1=CC=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=N1 15 QPPBRPIAZZHUNT-UHFFFAOYSA-N OFM 1129 C17H16N2O 264.328 3192 3.28 -4.09 7432-25-9 32.67 0 etaqualone " -INDIGO-08151712092D 20 22 0 0 0 0 0 0 0 0999 V2000 -0.3583 -3.2243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -2.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -1.9837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -2.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -2.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -0.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -3.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 -1.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -2.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 -3.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4955 -0.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -3.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 13 18 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 17 20 1 0 0 0 0 M END " f 12 3 2 0 0 2 1 NA 3 0 InChI=1S/C17H16N2O/c1-3-13-8-4-7-11-16(13)19-12(2)18-15-10-6-5-9-14(15)17(19)20/h4-11H,3H2,1-2H3 CCC1=C(C=CC=C1)N1C(C)=NC2=CC=CC=C2C1=O 18 UVTJKLLUVOTSOB-UHFFFAOYSA-N 1151 C14H22N2O3 266.341 3044 3.09 -2.12 841-73-6 66.48 0 bucolome -barb- " -INDIGO-08151712092D 19 20 0 0 0 0 0 0 0 0999 V2000 1.0707 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 15 18 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 M END " t 0 11 3 0 0 3 4 NA 5 1 InChI=1S/C14H22N2O3/c1-2-3-9-11-12(17)15-14(19)16(13(11)18)10-7-5-4-6-8-10/h10-11H,2-9H2,1H3,(H,15,17,19) CCCCC1C(=O)NC(=O)N(C2CCCCC2)C1=O 13 DVEQCIBLXRSYPH-UHFFFAOYSA-N 1130 C13H20N4O2 264.329 2094 2.6 -1.91 1028-33-7 58.44 0 pentifylline -fylline " -INDIGO-08151712092D 19 20 0 0 0 0 0 0 0 0999 V2000 1.4298 -0.7375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1427 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7129 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1427 -2.8003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8597 -1.5630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7129 -2.8003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -3.2140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5746 -2.8003 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8597 -0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5746 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -3.2140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -4.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4319 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1468 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8617 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5766 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 10 12 2 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 M END " f 3 8 2 0 0 2 5 NA 6 0 InChI=1S/C13H20N4O2/c1-4-5-6-7-8-17-12(18)10-11(14-9-15(10)2)16(3)13(17)19/h9H,4-8H2,1-3H3 CCCCCCN1C(=O)N(C)C2=C(N(C)C=N2)C1=O 12 MRWQRJMESRRJJB-UHFFFAOYSA-N 1131 C13H16N2O2S 264.34 3595 2.59 -3.84 467-36-7 58.2 0 thialbarbital -barb- " -INDIGO-08151712092D 18 19 0 0 0 0 0 0 0 0999 V2000 0.0000 -3.4719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7206 -3.8711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4350 -3.4596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -0.7370 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 9 14 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 16 18 1 0 0 0 0 M END " f 0 6 7 0 0 3 3 NA 4 2 InChI=1S/C13H16N2O2S/c1-2-8-13(9-6-4-3-5-7-9)10(16)14-12(18)15-11(13)17/h2,4,6,9H,1,3,5,7-8H2,(H2,14,15,16,17,18) C=CCC1(C2CCCC=C2)C(=O)NC(=S)NC1=O 15 PXLVRFQEBVNJOH-UHFFFAOYSA-N 1132 C15H24N2O2 264.369 2610 3.83 -2.68 94-24-6 41.57 0 tetracaine 54 -caine " -INDIGO-08151712092D 19 19 0 0 0 0 0 0 0 0999 V2000 1.0727 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5017 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9306 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9306 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5017 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9306 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 M END " Local ester anesthetic that blocks both the initiation and conduction of nerve impulses by decreasing the neuronal membrane's permeability to sodium ions, which results in inhibition of depolarization with resultant blockade of conduction. f 6 8 1 0 0 1 9 NA 4 1 InChI=1S/C15H24N2O2/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3/h6-9,16H,4-5,10-12H2,1-3H3 CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C 8 53 GKCBAIGFKIBETG-UHFFFAOYSA-N OFP 1133 C18H20N2 264.372 1796 4.01 -3.06 24219-97-4 6.48 0 mianserin " -INDIGO-08151712092D 21 24 0 0 0 0 0 0 0 0999 V2000 -0.7122 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3129 -1.4580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7573 -2.1706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4898 -1.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3416 -2.8832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9055 -2.1706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4898 -2.8832 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6385 -3.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7867 -3.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6385 -4.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3511 -3.2416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7867 -4.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4993 -3.2416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0741 -4.9043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3511 -4.9043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0658 -3.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4993 -4.9043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2120 -3.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0658 -4.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2120 -4.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1666 -2.8832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 3 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 15 19 2 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 18 20 1 0 0 0 0 5 21 1 0 0 0 0 M END " A tetracyclic compound with antidepressant effects. It may cause drowsiness and hematological problems. Its mechanism of therapeutic action is not well understood, although it apparently blocks alpha-adrenergic, histamine H1, and some types of serotonin receptors. t 12 6 0 0 0 0 0 NA 2 0 InChI=1S/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3 CN1CCN2C(C1)C1=C(CC3=C2C=CC=C3)C=CC=C1 21 UEQUQVLFIPOEMF-UHFFFAOYSA-N 1163 C11H13N3O3S 267.3 2529 0.22 -2.93 127-69-5 98.22 0 sulfafurazole sulfa- " -INDIGO-08151712092D 18 19 0 0 0 0 0 0 0 0999 V2000 0.2129 -2.0123 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5016 -2.4259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6244 -1.2979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2006 -1.2979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9273 -2.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2160 -2.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9273 -3.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6439 -2.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0471 -2.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9499 -1.2406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6439 -3.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3563 -2.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5323 -2.6797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2867 -1.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6029 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3563 -3.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0707 -0.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0707 -3.6623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 16 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 M END " A short-acting sulfonamide antibacterial with activity against a wide range of gram- negative and gram-positive organisms. f 9 2 0 0 0 0 2 NA 6 2 InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3 CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C 14 NHUHCSRWZMLRLA-UHFFFAOYSA-N OFM 1134 C10H20N2S3 264.46 3569 2.54 -4.35 95-05-6 6.48 0 sulfiram " -INDIGO-08151712092D 15 14 0 0 0 0 0 0 0 0999 V2000 -1.0710 -1.1488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -2.6478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -3.0614 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 -3.0614 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3584 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5024 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3584 -2.6478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0730 -3.0614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3584 -1.8225 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7877 -2.6478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0730 -3.8867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5024 -3.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7877 -4.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 M END " f 0 8 2 0 0 2 6 NA 2 0 InChI=1S/C10H20N2S3/c1-5-11(6-2)9(13)15-10(14)12(7-3)8-4/h5-8H2,1-4H3 CCN(CC)C(=S)SC(=S)N(CC)CC 2 CTPKSRZFJSJGML-UHFFFAOYSA-N 1135 C8H15N3O7 265.222 2483 -1.42 -0.9 18883-66-4 151.92 0 streptozocin 1 " -INDIGO-08151712092D 18 18 0 0 0 0 0 0 0 0999 V2000 0.2770 -2.8681 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4375 -2.4556 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9915 -2.4556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2770 -3.6931 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1519 -2.8681 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4375 -1.6306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7059 -2.8681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9915 -4.1056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1519 -3.6931 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8664 -2.4556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4204 -2.4556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7059 -3.6931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8664 -4.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4375 -4.1056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1349 -2.8681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4204 -1.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8664 -4.9306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8494 -2.4556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 1 0 0 0 1 4 1 0 0 0 0 5 2 1 0 0 0 0 2 6 1 6 0 0 0 3 7 1 0 0 0 0 4 8 1 4 0 0 0 9 5 1 0 0 0 0 5 10 1 1 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 9 13 1 0 0 0 0 9 14 1 6 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 13 17 1 0 0 0 0 15 18 2 0 0 0 0 14 4 1 0 0 0 0 M END " An antibiotic that is produced by Stretomyces achromogenes. It is used as an antineoplastic agent and to induce diabetes in experimental animals. f 0 7 1 0 0 1 3 NA 10 5 InChI=1S/C8H15N3O7/c1-11(10-17)8(16)9-4-6(14)5(13)3(2-12)18-7(4)15/h3-7,12-15H,2H2,1H3,(H,9,16)/t3-,4-,5-,6-,7?/m1/s1 CN(N=O)C(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O 9 1 ZSJLQEPLLKMAKR-YDEIVXIUSA-N OFP 1136 C16H11NO3 265.268 3413 4.95 -3.49 485-89-2 70.42 0 oxycinchophen -quine " -INDIGO-08151712092D 20 22 0 0 0 0 0 0 0 0999 V2000 -0.3583 -4.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -4.8723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -4.8723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -3.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -3.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -3.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -3.6317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.9714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4976 -3.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4976 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4976 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4976 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 12 15 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 M END " f 15 0 1 0 0 1 2 NA 4 2 InChI=1S/C16H11NO3/c18-15-13(16(19)20)11-8-4-5-9-12(11)17-14(15)10-6-2-1-3-7-10/h1-9,18H,(H,19,20) OC(=O)C1=C(O)C(=NC2=CC=CC=C12)C1=CC=CC=C1 18 XAPRFLSJBSXESP-UHFFFAOYSA-N 1137 C12H15N3O2S 265.33 103 3.46 -4.07 54965-21-8 67.01 0 albendazole 14 -bendazole " -INDIGO-08151712092D 18 19 0 0 0 0 0 0 0 0999 V2000 2.1434 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.3870 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 M END " A benzimidazole broad-spectrum anthelmintic structurally related to MEBENDAZOLE that is effective against many diseases. (From Martindale, The Extra Pharmacopoeia, 30th ed, p38) f 7 4 1 0 0 1 5 NA 5 2 InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) CCCSC1=CC2=C(C=C1)N=C(NC(=O)OC)N2 13 14 HXHWSAZORRCQMX-UHFFFAOYSA-N OFP 1138 C15H23NO3 265.353 3805 3.96 -2.37 94-23-5 38.77 0 parethoxycaine -caine " -INDIGO-08151712092D 19 19 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 M END " f 6 8 1 0 0 1 9 NA 4 0 InChI=1S/C15H23NO3/c1-4-16(5-2)11-12-19-15(17)13-7-9-14(10-8-13)18-6-3/h7-10H,4-6,11-12H2,1-3H3 CCOC1=CC=C(C=C1)C(=O)OCCN(CC)CC 8 OWWVHQUOYSPNNE-UHFFFAOYSA-N 1140 C17H19N3 265.36 1816 3.07 -2.38 85650-52-8 19.37 0 mirtazapine 182 -apine " -INDIGO-08151712092D 21 24 0 0 0 0 0 0 0 0999 V2000 -0.7122 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3129 -1.4580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7573 -2.1706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4898 -1.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3416 -2.8832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9055 -2.1706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4898 -2.8832 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6385 -3.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7867 -3.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6385 -4.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3511 -3.2416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7867 -4.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4993 -3.2416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0741 -4.9043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3511 -4.9043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0658 -3.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4993 -4.9043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2120 -3.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0658 -4.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2120 -4.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1666 -2.8832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 3 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 15 19 2 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 18 20 1 0 0 0 0 5 21 1 0 0 0 0 M END " A piperazinoazepine tetracyclic compound that enhances the release of NOREPINEPHRINE and SEROTONIN through blockage of presynaptic ALPHA-2 ADRENERGIC RECEPTORS. It also blocks both 5-HT2 and 5-HT3 serotonin receptors and is a potent HISTAMINE H1 RECEPTOR antagonist. It is used for the treatment of depression, and may also be useful for the treatment of anxiety disorders. t 11 6 0 0 0 0 0 NA 3 0 InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3 CN1CCN2C(C1)C1=C(CC3=C2N=CC=C3)C=CC=C1 21 113 RONZAEMNMFQXRA-UHFFFAOYSA-N OFP 1141 C17H19N3 265.36 224 4.11 -3.37 91-75-8 27.63 0 antazoline 1 -azoline " -INDIGO-08151712092D 20 22 0 0 0 0 0 0 0 0999 V2000 0.3112 -2.3869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3112 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4033 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1177 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7421 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7421 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7708 -1.8813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3859 -3.1587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7421 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4545 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7421 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4545 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4545 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2170 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4545 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4545 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 M END " An ethylenediamine derivative with histamine H1 antagonistic and sedative properties. Antazoline antagonizes histamine H1 receptor and prevents the typical allergic symptoms caused by histamine activities on capillaries, skin, mucous membranes, and gastrointestinal and bronchial smooth muscles. These histamine activities include vasodilation, bronchoconstriction, increased vascular permeability, pain, itching, and spasmodic contractions of gastrointestinal smooth muscles. Antazoline is used to provide symptomatic relieve of allergic symptoms. f 12 4 1 0 0 1 5 NA 3 1 InChI=1S/C17H19N3/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,19) C(N(CC1=CC=CC=C1)C1=CC=CC=C1)C1=NCCN1 17 1 REYFJDPCWQRWAA-UHFFFAOYSA-N OFM 1142 C12H17N4OS 265.35 2832 -5.67 -4.29 59-43-8 75.91 0 thiamine 82 " -INDIGO-08151712092D 18 19 0 0 0 0 0 0 0 0999 V2000 2.0367 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3693 -1.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -1.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0284 -2.0811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8131 -1.8262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6242 -2.5687 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4492 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7041 -1.7840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4888 -1.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1019 -2.0811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8865 -1.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4996 -2.3782 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3281 -3.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9411 -3.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5434 -3.4401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9303 -2.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1457 -3.1430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 11 17 1 0 0 0 0 17 18 1 0 0 0 0 M CHG 1 9 1 M END " 3-((4-Amino-2-methyl-5-pyrimidinyl)methyl)-5-(2- hydroxyethyl)-4-methylthiazolium chloride. f 7 5 0 0 0 0 4 NA 5 2 InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1 CC1=C(CCO)SC=[N+]1CC1=CN=C(C)N=C1N 11 82 JZRWCGZRTZMZEH-UHFFFAOYSA-N OFP 1143 C17H31NO 265.441 3787 5.29 -3.96 7712-50-7 12.47 1 myrtecaine -caine " -INDIGO-08151712092D 19 20 0 0 0 0 0 0 0 0999 V2000 0.2062 -0.0884 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5082 -0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5082 -1.3259 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2062 -1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9207 -1.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9207 -0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7217 0.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3332 -0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2062 -0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6352 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3497 -0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0641 -0.0884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7786 -0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4931 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2075 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9220 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2075 -1.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6365 -0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9220 -1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 6 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 6 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 3 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 M END " f 0 15 2 0 0 0 8 NA 2 0 InChI=1S/C17H31NO/c1-5-18(6-2)10-12-19-11-9-14-7-8-15-13-16(14)17(15,3)4/h7,15-16H,5-6,8-13H2,1-4H3/t15-,16-/m0/s1 CCN(CC)CCOCCC1=CC[C@H]2C[C@@H]1C2(C)C 8 BZRYYBWNOUALTQ-HOTGVXAUSA-N 1144 C8H15Cl3O3 265.56 596 2.15 -2.33 3563-58-4 49.69 0 chloralodol " -INDIGO-08151712092D 14 13 0 0 0 0 0 0 0 0999 V2000 -0.6130 -2.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6130 -1.9238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3275 -3.1613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1015 -3.1613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1015 -1.5113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3275 -3.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1015 -0.6863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8159 -1.9238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3275 -4.8113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5025 -3.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1525 -3.9863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1015 0.1387 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9265 -0.6863 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7235 -0.6863 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 M END " f 0 8 0 0 3 0 5 NA 3 2 InChI=1S/C8H15Cl3O3/c1-5(4-7(2,3)13)14-6(12)8(9,10)11/h5-6,12-13H,4H2,1-3H3 CC(CC(C)(C)O)OC(O)C(Cl)(Cl)Cl 0 QVFWZNCVPCJQOP-UHFFFAOYSA-N 1146 C11H14N4O4 266.257 959 -0.42 -1.26 69975-86-6 76.9 0 doxofylline -fylline " -INDIGO-08151712092D 19 21 0 0 0 0 0 0 0 0999 V2000 1.1177 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4033 -2.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8322 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0277 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4033 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4852 -3.3041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0983 -2.0266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0277 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7400 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3112 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1689 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9294 -2.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7400 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7400 -4.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4566 -2.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7400 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4566 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1710 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1710 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 11 12 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 17 19 2 0 0 0 0 M END " f 3 6 2 0 0 2 2 NA 8 0 InChI=1S/C11H14N4O4/c1-13-9-8(10(16)14(2)11(13)17)15(6-12-9)5-7-18-3-4-19-7/h6-7H,3-5H2,1-2H3 CN1C2=C(N(CC3OCCO3)C=N2)C(=O)N(C)C1=O 16 HWXIGFIVGWUZAO-UHFFFAOYSA-N 1147 C17H14O3 266.296 317 4.64 -4.05 1477-19-6 50.44 0 benzarone -arone " -INDIGO-08151712092D 20 22 0 0 0 0 0 0 0 0999 V2000 0.3562 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 M END " antihemorrhagic agent; structure f 14 2 1 0 0 1 3 NA 3 1 InChI=1S/C17H14O3/c1-2-14-16(13-5-3-4-6-15(13)20-14)17(19)11-7-9-12(18)10-8-11/h3-10,18H,2H2,1H3 CCC1=C(C(=O)C2=CC=C(O)C=C2)C2=C(O1)C=CC=C2 17 RFRXIWQYSOIBDI-UHFFFAOYSA-N 1148 C15H14N4O 266.304 1904 2.72 -3.41 129618-40-2 58.12 0 nevirapine 27 -vir- " -INDIGO-08151712092D 20 23 0 0 0 0 0 0 0 0999 V2000 -1.4250 -0.9507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4250 -1.7747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7135 -2.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1365 -2.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7135 -3.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4171 -1.4189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1365 -3.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -3.4348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4250 -3.4348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4130 -1.4189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7095 -3.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -4.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8751 -0.7360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7095 -2.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4209 -3.4348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4130 -4.9703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4171 -4.9703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4209 -1.7747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1345 -3.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1345 -2.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 9 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 M END " A potent, non-nucleoside reverse transcriptase inhibitor used in combination with nucleoside analogues for treatment of HIV INFECTIONS and AIDS. f 10 4 1 0 0 1 1 NA 5 1 InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20) CC1=CC=NC2=C1NC(=O)C1=CC=CN=C1N2C1CC1 21 24 NQDJXKOVJZTUJA-UHFFFAOYSA-N OFP 1149 C18H18O2 266.34 870 4.5 -4.33 84-17-3 40.46 0 dienestrol -estr- " -INDIGO-08151712092D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.3562 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -0.7359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 3 20 1 0 0 0 0 M END " A synthetic, non-steroidal estrogen structurally related to stilbestrol. It is used, usually as the cream, in the treatment of menopausal and postmenopausal symptoms. f 12 2 4 0 0 0 3 NA 2 2 InChI=1S/C18H18O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h3-12,19-20H,1-2H3/b17-3+,18-4+ C\C=C(\C(=C\C)\C1=CC=C(O)C=C1)/C1=CC=C(O)C=C1 14 NFDFQCUYFHCNBW-SCGPFSFSSA-N OFM 1150 C14H22N2O3 266.341 3486 0.76 -2.74 6673-35-4 70.59 0 practolol -olol " -INDIGO-08151712092D 19 19 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 M END " A beta-1 adrenergic antagonist that has been used in the emergency treatment of CARDIAC ARRYTHMIAS. t 6 7 1 0 0 1 7 NA 5 3 InChI=1S/C14H22N2O3/c1-10(2)15-8-13(18)9-19-14-6-4-12(5-7-14)16-11(3)17/h4-7,10,13,15,18H,8-9H2,1-3H3,(H,16,17) CC(C)NCC(O)COC1=CC=C(NC(C)=O)C=C1 8 DURULFYMVIFBIR-UHFFFAOYSA-N 1152 C14H22N2O3 266.341 2750 1.27 -2.55 5011-34-7 42.96 0 trimetazidine " -INDIGO-08151712092D 19 20 0 0 0 0 0 0 0 0999 V2000 0.7144 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 M END " A vasodilator used in angina of effort or ischemic heart disease. f 6 8 0 0 0 0 5 NA 5 1 InChI=1S/C14H22N2O3/c1-17-12-5-4-11(13(18-2)14(12)19-3)10-16-8-6-15-7-9-16/h4-5,15H,6-10H2,1-3H3 COC1=C(OC)C(OC)=C(CN2CCNCC2)C=C1 10 UHWVSEOVJBQKBE-UHFFFAOYSA-N 1153 C14H22N2O3 266.341 255 -0.11 -2.79 29122-68-7 84.58 0 atenolol 238 -olol " -INDIGO-08151712092D 19 19 0 0 0 0 0 0 0 0999 V2000 0.0000 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 M END " A cardioselective beta-1 adrenergic blocker possessing properties and potency similar to PROPRANOLOL, but without a negative inotropic effect. t 6 7 1 0 0 1 8 NA 5 3 InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18) CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1 7 170 METKIMKYRPQLGS-UHFFFAOYSA-N OFP 1154 C18H22N2 266.388 812 4.47 -3.83 50-47-5 15.27 0 desipramine 68 -pramine " -INDIGO-08151712092D 20 22 0 0 0 0 0 0 0 0999 V2000 -0.3601 -3.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3539 -3.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3601 -2.7538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -3.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3519 -2.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0721 -2.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7820 -3.9916 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3519 -1.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0639 -2.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0721 -1.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7840 -2.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4960 -3.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0552 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0639 -1.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7758 -2.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7754 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7840 -1.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4960 -2.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7758 -1.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4960 -1.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 2 0 0 0 0 13 16 1 0 0 0 0 14 19 1 0 0 0 0 15 19 2 0 0 0 0 17 20 2 0 0 0 0 18 20 1 0 0 0 0 M END " A tricyclic dibenzazepine compound that potentiates neurotransmission. Desipramine selectively blocks reuptake of norepinephrine from the neural synapse, and also appears to impair serotonin transport. This compound also possesses minor anticholinergic activity, through its affinity to muscarinic receptors. f 12 6 0 0 0 0 4 NA 2 1 InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3 CNCCCN1C2=CC=CC=C2CCC2=C1C=CC=C2 16 18 HCYAFALTSJYZDH-UHFFFAOYSA-N OFP 1155 C18H22N2 266.388 749 3.8 -3.55 82-92-8 6.48 0 cyclizine -izine " -INDIGO-08151712092D 20 22 0 0 0 0 0 0 0 0999 V2000 -0.3583 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 M END " A histamine H1 antagonist given by mouth or parenterally for the control of postoperative and drug-induced vomiting and in motion sickness. (From Martindale, The Extra Pharmacopoeia, 30th ed, p935) f 12 6 0 0 0 0 3 NA 2 0 InChI=1S/C18H22N2/c1-19-12-14-20(15-13-19)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3 CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1 16 UVKZSORBKUEBAZ-UHFFFAOYSA-N OFM 1156 C11H13N3O5 267.241 4025 0.43 -2.89 76448-31-2 107.01 0 propenidazole -nidazole " -INDIGO-08151712092D 19 19 0 0 0 0 0 0 0 0999 V2000 -0.0471 -1.6551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6678 -2.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7620 -2.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3827 -1.6551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6678 -2.8924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4155 -1.5630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0283 -2.8392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0976 -2.0669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3827 -0.8296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3827 -3.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -3.3062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4155 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0997 -2.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8620 -2.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8125 -1.6551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8146 -1.6551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5274 -2.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8146 -0.8296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5295 -2.0669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 M CHG 2 16 1 18 -1 M END " f 3 4 4 0 0 2 6 NA 8 0 InChI=1S/C11H13N3O5/c1-4-19-11(16)8(7(2)15)5-9-12-6-10(13(9)3)14(17)18/h5-6H,4H2,1-3H3/b8-5+ CCOC(=O)C(=C\C1=NC=C(N1C)[N+]([O-])=O)\C(C)=O 10 GCHKUUOPYMFGEY-VMPITWQZSA-N 4696 4924 1374853-91-4 pembrolizumab 2 -zumab A humanized monoclonal immunoglobulin (Ig) G4 antibody directed against human cell surface receptor PD-1 (programmed death-1 or programmed cell death-1) with potential immune checkpoint inhibitory and antineoplastic activities. Upon administration, pembrolizumab binds to PD-1, an inhibitory signaling receptor expressed on the surface of activated T cells, and blocks the binding to and activation of PD-1 by its ligands, which results in the activation of T-cell-mediated immune responses against tumor cells. The ligands for PD-1 include programmed cell death ligand 1 (PD-L1), overexpressed on certain cancer cells, and programmed cell death ligand 2 (PD-L2), which is primarily expressed on APCs. Activated PD-1 negatively regulates T-cell activation and plays a key role in in tumor evasion from host immunity. f NA 1 1158 C10H13N5O4 267.245 2861 0.04 -1.21 30516-87-1 108.3 0 zidovudine 51 -vudine " -INDIGO-08151712092D 19 20 0 0 0 0 0 0 0 0999 V2000 -1.6193 -1.0952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6193 -1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9048 -2.3338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3338 -2.3338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1904 -1.9202 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9048 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3338 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0757 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4627 -2.4259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6193 -3.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0503 -3.5702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9069 -1.1485 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1464 -1.9202 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6193 -4.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6214 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8609 -2.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 -1.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5753 -1.9202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0503 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 3 1 0 0 0 0 5 8 1 1 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 12 8 1 0 0 0 0 13 9 1 0 0 0 0 10 14 1 0 0 0 0 13 12 1 0 0 0 0 12 15 1 6 0 0 0 13 16 1 1 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 M CHG 2 17 1 19 -1 M END " A dideoxynucleoside compound in which the 3'-hydroxy group on the sugar moiety has been replaced by an azido group. This modification prevents the formation of phosphodiester linkages which are needed for the completion of nucleic acid chains. The compound is a potent inhibitor of HIV replication, acting as a chain-terminator of viral DNA during reverse transcription. It improves immunologic function, partially reverses the HIV-induced neurological dysfunction, and improves certain other clinical abnormalities associated with AIDS. Its principal toxic effect is dose-dependent suppression of bone marrow, resulting in anemia and leukopenia. f 0 6 4 0 0 2 3 NA 9 2 InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1 CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O 14 49 HBOMLICNUCNMMY-XLPZGREQSA-N OFP 1159 C10H13N5O4 267.245 2818 -1.36 -1.28 5536-17-4 139.54 0 vidarabine -arabine " -INDIGO-08151712092D 19 21 0 0 0 0 0 0 0 0999 V2000 0.1556 -4.6510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6407 -3.9837 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4033 -3.2119 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4719 -3.9837 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3112 -2.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0870 -2.7063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9468 -4.6592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7400 -3.2119 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7421 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3112 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4545 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7421 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4545 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0256 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1689 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4545 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1710 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4545 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1710 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 6 0 0 0 4 7 1 1 0 0 0 8 4 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 8 6 1 0 0 0 0 8 11 1 6 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 19 1 0 0 0 0 M END " A nucleoside antibiotic isolated from Streptomyces antibioticus. It has some antineoplastic properties and has broad spectrum activity against DNA viruses in cell cultures and significant antiviral activity against infections caused by a variety of viruses such as the herpes viruses, the VACCINIA VIRUS and varicella zoster virus. f 5 5 0 0 0 0 2 NA 9 4 InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7+,10-/m1/s1 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O 14 OIRDTQYFTABQOQ-UHTZMRCNSA-N OFM 1160 C10H13N5O4 267.245 90 -1.36 -1.28 58-61-7 139.54 0 adenosine 513 " -INDIGO-08151712092D 19 21 0 0 0 0 0 0 0 0999 V2000 0.1556 -4.6510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6407 -3.9837 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4033 -3.2119 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4719 -3.9837 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3112 -2.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0870 -2.7063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9468 -4.6592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7400 -3.2119 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7421 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3112 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4545 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7421 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4545 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0256 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1689 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4545 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1710 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4545 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1710 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 6 0 0 0 4 7 1 1 0 0 0 8 4 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 8 6 1 0 0 0 0 8 11 1 6 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 19 2 0 0 0 0 M END " A nucleoside that is composed of ADENINE and D-RIBOSE. Adenosine or adenosine derivatives play many important biological roles in addition to being components of DNA and RNA. Adenosine itself is a neurotransmitter. f 5 5 0 0 0 0 2 NA 9 4 InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 NC1=C2N=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2=NC=N1 14 507 OIRDTQYFTABQOQ-KQYNXXCUSA-N OFP 1161 C10H21NO7 267.278 2845 -0.93 -0.15 83480-29-9 153.64 1 voglibose -gli- " -INDIGO-08151712092D 18 18 0 0 0 0 0 0 0 0999 V2000 0.0000 -4.0370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4289 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.7985 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1434 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -5.6870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4289 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.9735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4289 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 1 1 6 0 0 0 3 6 1 0 0 0 0 7 3 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 10 6 1 0 0 0 0 7 11 1 6 0 0 0 12 7 1 0 0 0 0 10 13 1 1 0 0 0 10 14 1 6 0 0 0 15 10 1 0 0 0 0 15 12 1 0 0 0 0 12 16 1 1 0 0 0 13 17 1 0 0 0 0 15 18 1 6 0 0 0 M END " f 0 10 0 0 0 0 5 NA 8 8 InChI=1S/C10H21NO7/c12-2-5(3-13)11-6-1-10(18,4-14)9(17)8(16)7(6)15/h5-9,11-18H,1-4H2/t6-,7-,8+,9-,10-/m0/s1 OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O 4 FZNCGRZWXLXZSZ-CIQUZCHMSA-N 1162 C11H17N5O3 267.289 3059 -0.08 -1.27 30924-31-3 81.91 0 cafaminol " -INDIGO-08151712092D 19 20 0 0 0 0 0 0 0 0999 V2000 -1.7851 -3.6198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -2.7948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5017 -2.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.7948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -2.7948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5017 -1.5583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.5583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -2.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -1.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9417 -0.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -0.3198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.7948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -2.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.6198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5017 -2.7948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -2.3833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 M END " f 3 6 2 0 0 2 3 NA 8 1 InChI=1S/C11H17N5O3/c1-13(5-6-17)10-12-8-7(14(10)2)9(18)16(4)11(19)15(8)3/h17H,5-6H2,1-4H3 CN(CCO)C1=NC2=C(N1C)C(=O)N(C)C(=O)N2C 12 ZGNRRVAPHPANFI-UHFFFAOYSA-N 1165 C17H17NO2 267.328 228 2.49 -2.72 58-00-4 43.7 0 apomorphine 5 " -INDIGO-08151712092D 21 24 0 0 0 0 0 0 0 0999 V2000 1.7836 -4.4743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7836 -3.6491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -3.2334 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4962 -3.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 -3.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 -1.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7836 -1.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -3.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7836 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 -3.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 -1.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7815 -3.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 -1.1590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7815 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -1.9884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -4.0586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 21 1 1 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 M END " A derivative of morphine that is a dopamine D2 agonist. It is a powerful emetic and has been used for that effect in acute poisoning. It has also been used in the diagnosis and treatment of parkinsonism, but its adverse effects limit its use. f 12 5 0 0 0 0 0 NA 3 2 InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/m1/s1 CN1CCC2=C3[C@H]1CC1=CC=C(O)C(O)=C1C3=CC=C2 20 5 VMWNQDUVQKEIOC-CYBMUJFWSA-N OFP 1166 C13H21N3O3 267.329 506 -0.15 -2.49 34866-47-2 107.61 0 carbuterol -buterol " -INDIGO-08151712092D 19 19 0 0 0 0 0 0 0 0999 V2000 0.7145 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 10 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 M END " sympathomimetric specific for beta2 receptors; proposed bronchodilator agent; minor descriptor (78-86); on-line & INDEX MEDICUS search ETHANOLAMINES (78-86); RN given refers to parent cpd t 6 6 1 0 0 1 5 NA 6 5 InChI=1S/C13H21N3O3/c1-13(2,3)15-7-11(18)8-4-5-10(17)9(6-8)16-12(14)19/h4-6,11,15,17-18H,7H2,1-3H3,(H3,14,16,19) CC(C)(C)NCC(O)C1=CC(NC(N)=O)=C(O)C=C1 8 KEMXXQOFIRIICG-UHFFFAOYSA-N 1167 C15H25NO3 267.369 1786 1.49 -2.82 51384-51-1 50.72 0 metoprolol 299 -olol " -INDIGO-08151712092D 19 19 0 0 0 0 0 0 0 0999 V2000 0.0935 -1.0833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8080 -1.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6209 -1.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5245 -1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6209 -2.3218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3354 -1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2389 -1.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5245 -0.2583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3354 -2.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0498 -1.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9534 -1.0833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0498 -2.3218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6678 -1.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7643 -2.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3823 -1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6678 -2.3218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4787 -2.3218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1932 -2.7333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9076 -2.3218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 M END " A selective adrenergic beta-1 blocking agent that is commonly used to treat ANGINA PECTORIS; HYPERTENSION; and CARDIAC ARRHYTHMIAS. t 6 9 0 0 0 0 9 NA 4 2 InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3 COCCC1=CC=C(OCC(O)CNC(C)C)C=C1 6 202 IUBSYMUCCVWXPE-UHFFFAOYSA-N OFP 1168 C18H21NO 267.372 3680 2.55 -4.05 115-46-8 32.26 0 azacyclonol " -INDIGO-08151712092D 20 22 0 0 0 0 0 0 0 0999 V2000 0.1207 -2.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1207 -1.7002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8347 -2.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5933 -2.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8347 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8347 -3.7624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5508 -2.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3053 -2.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5933 -3.7624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8347 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5508 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5508 -4.1737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2628 -2.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0214 -2.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3053 -4.1737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5508 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2648 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2628 -3.7624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0214 -3.7624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2648 -1.1478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 20 1 0 0 0 0 M END " major descriptor (65-84); on-line search PIPERIDINES (65-84); Index Medicus search AZACYCLONOL (65-84); RN given refers to parent cpd f 12 6 0 0 0 0 3 NA 2 2 InChI=1S/C18H21NO/c20-18(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17-11-13-19-14-12-17/h1-10,17,19-20H,11-14H2 OC(C1CCNCC1)(C1=CC=CC=C1)C1=CC=CC=C1 16 ZMISODWVFHHWNR-UHFFFAOYSA-N 1169 C18H21NO 267.372 2195 3.27 -3.94 467-60-7 32.26 0 pipradrol " -INDIGO-08151712092D 21 23 0 0 0 0 0 0 0 0999 V2000 0.1187 -2.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1187 -1.7002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8327 -2.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 -2.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8368 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8327 -3.7624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5488 -2.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3073 -2.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 -3.7624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5508 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8368 -1.1478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5488 -4.1737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2628 -2.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0234 -2.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3073 -4.1737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2648 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5508 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2628 -3.7624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0234 -3.7624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2648 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1223 -1.5598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 5 1 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 20 1 0 0 0 0 5 21 1 0 0 0 0 M END " t 12 6 0 0 0 0 3 NA 2 2 InChI=1S/C18H21NO/c20-18(15-9-3-1-4-10-15,16-11-5-2-6-12-16)17-13-7-8-14-19-17/h1-6,9-12,17,19-20H,7-8,13-14H2 OC(C1CCCCN1)(C1=CC=CC=C1)C1=CC=CC=C1 16 XSWHNYGMWWVAIE-UHFFFAOYSA-N 1195 C12H18N2O5 270.285 1023 -0.46 -0.71 60136-25-6 99.1 0 epervudine -vudine " -INDIGO-08151712092D 19 20 0 0 0 0 0 0 0 0999 V2000 -1.3827 -1.3520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3827 -2.1775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6698 -2.5892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0997 -2.5892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0451 -2.1775 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6698 -3.4148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0997 -3.4148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6985 -2.6814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3134 -1.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3827 -3.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8146 -3.8286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3827 -2.1775 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1451 -1.4052 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3827 -4.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0976 -2.5892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6285 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0997 -5.0658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6678 -5.0658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8125 -2.1775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 3 1 0 0 0 0 5 8 1 1 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 12 8 1 0 0 0 0 13 9 1 0 0 0 0 10 14 1 0 0 0 0 13 12 1 0 0 0 0 12 15 1 1 0 0 0 13 16 1 6 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 M END " f 0 8 4 0 0 2 3 NA 7 3 InChI=1S/C12H18N2O5/c1-6(2)7-4-14(12(18)13-11(7)17)10-3-8(16)9(5-15)19-10/h4,6,8-10,15-16H,3,5H2,1-2H3,(H,13,17,18)/t8-,9+,10+/m0/s1 CC(C)C1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O 12 PHUUXVYXSRZACJ-IVZWLZJFSA-N 1176 C11H16N4O4 268.273 839 -1.33 -1.41 24584-09-6 98.82 0 dexrazoxane 13 " -INDIGO-08151712092D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.3560 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -2.7968 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0700 -2.7968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 -3.2101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 -4.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2141 -3.2101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2141 -2.7968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -4.0346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -5.2703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 6 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 15 1 0 0 0 0 11 16 2 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 18 1 0 0 0 0 13 19 2 0 0 0 0 M END " The (+)-enantiomorph of razoxane. f 0 7 4 0 0 4 3 NA 8 2 InChI=1S/C11H16N4O4/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19)/t7-/m0/s1 C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1 16 10 BMKDZUISNHGIBY-ZETCQYMHSA-N OFP 1170 C14H15Cl2N 268.18 604 4.66 -4.84 494-03-1 3.24 0 chlornaphazine " -INDIGO-08151712092D 17 18 0 0 0 0 0 0 0 0999 V2000 0.7106 -1.9740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -2.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -2.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -1.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -3.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8545 -2.3876 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -1.1488 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4293 -2.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -3.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4293 -3.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 -1.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 -3.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -2.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -3.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 13 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 17 2 0 0 0 0 M END " f 10 4 0 0 2 0 5 NA 1 0 InChI=1S/C14H15Cl2N/c15-7-9-17(10-8-16)14-6-5-12-3-1-2-4-13(12)11-14/h1-6,11H,7-10H2 ClCCN(CCCl)C1=CC2=CC=CC=C2C=C1 11 XCDXSSFOJZZGQC-UHFFFAOYSA-N 1171 C9H8N4O6 268.185 1930 -0.78 -2.69 1088-92-2 132.17 0 nifurtoinol nifur- " -INDIGO-08151712092D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.8132 -3.6647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0983 -3.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5282 -3.2529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6166 -3.6647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2619 -2.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3598 -3.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3008 -3.1608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8542 -4.4369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4670 -2.2533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9153 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5974 -2.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 -3.6647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6859 -4.4369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9153 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3840 -2.2246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 -3.2529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2004 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 -2.4274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3840 -3.6647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 M CHG 2 16 1 18 -1 M END " f 4 2 3 0 0 3 4 NA 10 1 InChI=1S/C9H8N4O6/c14-5-11-7(15)4-12(9(11)16)10-3-6-1-2-8(19-6)13(17)18/h1-3,14H,4-5H2/b10-3+ OCN1C(=O)CN(\N=C\C2=CC=C(O2)[N+]([O-])=O)C1=O 14 UIDWQGRXEVDFCA-XCVCLJGOSA-N 1172 C10H12N4O5 268.229 3301 -2.31 -1.29 58-63-9 129.2 0 inosine 1 -vir- " -INDIGO-08151712092D 19 21 0 0 0 0 0 0 0 0999 V2000 0.1556 -4.6510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6407 -3.9837 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4033 -3.2119 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4719 -3.9837 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3112 -2.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0870 -2.7063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9468 -4.6592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7400 -3.2119 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7421 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3112 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4545 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7421 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4545 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0256 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1689 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4545 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1710 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4545 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1710 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 6 0 0 0 4 7 1 1 0 0 0 8 4 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 8 6 1 0 0 0 0 8 11 1 6 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 19 1 0 0 0 0 M END " A purine nucleoside that has hypoxanthine linked by the N9 nitrogen to the C1 carbon of ribose. It is an intermediate in the degradation of purines and purine nucleosides to uric acid and in pathways of purine salvage. It also occurs in the anticodon of certain transfer RNA molecules. (Dorland, 28th ed) f 3 5 2 0 0 2 2 NA 9 4 InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CNC2=O 15 1 UGQMRVRMYYASKQ-KQYNXXCUSA-N 1173 C16H12O4 268.268 3310 2.97 -3.94 55453-87-7 63.6 0 isoxepac -ac " -INDIGO-08151712092D 20 22 0 0 0 0 0 0 0 0999 V2000 -1.0730 -3.5815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -2.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3604 -2.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -2.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3604 -1.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 -2.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -1.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -2.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6573 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 -1.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0648 -2.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4887 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -1.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 -2.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0648 -1.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7795 -2.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 -1.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4941 -2.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2088 -2.7522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4941 -1.5153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 10 15 2 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 13 17 1 0 0 0 0 14 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 M END " Non-steroidal arylacetic acid derivative anti-inflammatory with analgesic and antipyretic activity f 12 2 2 0 0 2 2 NA 4 1 InChI=1S/C16H12O4/c17-15(18)8-10-5-6-14-13(7-10)16(19)12-4-2-1-3-11(12)9-20-14/h1-7H,8-9H2,(H,17,18) OC(=O)CC1=CC2=C(OCC3=CC=CC=C3C2=O)C=C1 18 QFGMXJOBTNZHEL-UHFFFAOYSA-N 1174 C11H16N4O4 268.273 4031 -1.33 -1.41 21416-67-1 98.82 0 razoxane -oxane " -INDIGO-08151712092D 19 20 0 0 0 0 0 0 0 0999 V2000 0.6995 -2.3506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1255 -2.3506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1130 -3.0651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5370 -1.6362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5370 -3.0651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6995 -3.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9380 -3.0651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1255 -3.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3620 -3.0651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1130 -4.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3495 -3.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5370 -4.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7755 -3.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6995 -5.2084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9380 -4.4940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1745 -3.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1255 -5.2084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3620 -4.4940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6005 -3.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 15 1 0 0 0 0 11 16 2 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 18 1 0 0 0 0 13 19 2 0 0 0 0 M END " An antimitotic agent with immunosuppressive properties. t 0 7 4 0 0 4 3 NA 8 2 InChI=1S/C11H16N4O4/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19) CC(CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1 16 BMKDZUISNHGIBY-UHFFFAOYSA-N 4690 4918 50936-59-9 idursulfase 1 -ase An enzyme that specifically cleaves the ester sulfate of iduronic acid. Its deficiency has been demonstrated in Hunter's syndrome, which is characterized by an excess of dermatan sulfate and heparan sulfate. EC 3.1.6.13. f NA 1 4697 4925 165101-51-9 becaplermin 1 -plermin A recombinant human platelet-derived growth factor B-chain dimer used to promote WOUND HEALING by stimulating PHYSIOLOGIC ANGIOGENESIS. f NA 1 4687 4915 853426-35-4 blinatumomab 1 -omab a single-chain bispecific recombinant antibody from Micromet's BiTE (bispecific T-cell engager) product platform that binds both the CD19 antigen and the T-cell receptor (CD3), for the potential treatment of B-cell lymphoma f NA 1 1175 C11H16N4O4 268.273 2098 -1.96 -1.4 53910-25-1 112.13 0 pentostatin 1 -stat- " -INDIGO-08151712092D 19 21 0 0 0 0 0 0 0 0999 V2000 -2.0123 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1986 -1.5394 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5538 -2.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0011 -1.7257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5538 -2.8803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8373 -1.6439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3573 -2.4689 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1249 -2.8803 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1986 -3.3962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1249 -2.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0011 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5896 -3.2939 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2733 -2.7882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8291 -4.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 -3.2939 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6602 -4.0656 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6408 -2.8803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1331 -4.7412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3553 -3.2939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 12 8 1 0 0 0 0 12 13 1 6 0 0 0 12 14 1 0 0 0 0 15 13 1 0 0 0 0 16 14 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 6 0 0 0 16 18 1 1 0 0 0 17 19 1 0 0 0 0 M END " A potent inhibitor of ADENOSINE DEAMINASE. The drug induces APOPTOSIS of LYMPHOCYTES, and is used in the treatment of many lymphoproliferative malignancies, particularly HAIRY CELL LEUKEMIA. It is also synergistic with some other antineoplastic agents and has immunosuppressive activity. f 3 7 1 0 0 1 2 NA 8 4 InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1 OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1NC=NC[C@H]2O 15 1 FPVKHBSQESCIEP-JQCXWYLXSA-N OFP 1177 C15H16N4O 268.32 2386 1.34 -3.02 26308-28-1 59.28 0 ripazepam -azepam " -INDIGO-08151712092D 20 22 0 0 0 0 0 0 0 0999 V2000 0.6858 -2.4893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4002 -2.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6858 -3.3143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0307 -3.7278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4002 -3.7278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6756 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0307 -4.5528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4002 -4.5528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4760 -3.3982 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6756 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6756 -5.0687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9816 -5.1362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8342 -4.1393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3900 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0389 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4760 -4.8844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3900 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0389 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9837 -5.5354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6756 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 2 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 16 19 2 0 0 0 0 17 20 2 0 0 0 0 18 20 1 0 0 0 0 M END " f 9 4 2 0 0 2 2 NA 5 1 InChI=1S/C15H16N4O/c1-3-19-15-13(10(2)18-19)17-12(20)9-16-14(15)11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,17,20) CCN1N=C(C)C2=C1C(=NCC(=O)N2)C1=CC=CC=C1 18 YFHYNLHGFKXAIQ-UHFFFAOYSA-N 1178 C18H20O2 268.356 875 4.96 -4.39 56-53-1 40.46 0 diethylstilbestrol -estr- " -INDIGO-08151712092D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.3562 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 M END " A synthetic nonsteroidal estrogen used in the treatment of menopausal and postmenopausal disorders. It was also used formerly as a growth promoter in animals. According to the Fourth Annual Report on Carcinogens (NTP 85-002, 1985), diethylstilbestrol has been listed as a known carcinogen. (Merck, 11th ed) f 12 4 2 0 0 0 4 NA 2 2 InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+ CC\C(=C(\CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1 13 RGLYKWWBQGJZGM-ISLYRVAYSA-N OFM 1196 C9H10N4O2S2 270.33 2512 0.57 -2.65 144-82-1 97.97 0 sulfamethizole sulfa- " -INDIGO-08151712092D 17 18 0 0 0 0 0 0 0 0999 V2000 0.0778 -2.3869 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6367 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4893 -3.1013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3357 -3.1013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7922 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3511 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7922 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5087 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6193 -3.1587 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0041 -1.8813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5087 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2211 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4504 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6878 -2.3869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2211 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9355 -3.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9355 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 M END " A sulfathiazole antibacterial agent. f 8 1 0 0 0 0 2 NA 6 2 InChI=1S/C9H10N4O2S2/c1-6-11-12-9(16-6)13-17(14,15)8-4-2-7(10)3-5-8/h2-5H,10H2,1H3,(H,12,13) CC1=NN=C(NS(=O)(=O)C2=CC=C(N)C=C2)S1 14 VACCAVUAMIDAGB-UHFFFAOYSA-N OFM 1180 C13H17ClN2O2 268.74 1825 1.97 -2.38 71320-77-9 41.57 0 moclobemide " -INDIGO-08151712092D 18 19 0 0 0 0 0 0 0 0999 V2000 0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -3.6235 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 17 18 1 0 0 0 0 M END " A reversible inhibitor of monoamine oxidase type A (RIMA) that has antidepressive properties. f 6 6 1 0 1 1 4 NA 4 1 InChI=1S/C13H17ClN2O2/c14-12-3-1-11(2-4-12)13(17)15-5-6-16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17) ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1 12 YHXISWVBGDMDLQ-UHFFFAOYSA-N 1181 C13H10Cl2O2 269.12 863 4.8 -3.94 97-23-4 40.46 0 dichlorophen " -INDIGO-08151712092D 17 18 0 0 0 0 0 0 0 0999 V2000 -0.3582 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -4.0370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.5620 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 9 14 2 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 12 16 2 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 M END " Nontoxic laxative vermicide effective for taenia infestation. It tends to produce colic and nausea. It is also used as a veterinary fungicide, anthelmintic, and antiprotozoan. (From Merck, 11th ed.) f 12 1 0 0 2 0 2 NA 2 2 InChI=1S/C13H10Cl2O2/c14-10-1-3-12(16)8(6-10)5-9-7-11(15)2-4-13(9)17/h1-4,6-7,16-17H,5H2 OC1=C(CC2=C(O)C=CC(Cl)=C2)C=C(Cl)C=C1 12 MDNWOSOZYLHTCG-UHFFFAOYSA-N 1182 C6H11N3O9 269.166 2295 2.03 -3.02 2921-92-8 165.15 1 propatylnitrate -nit- " -INDIGO-08151712092D 18 17 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7206 -3.8712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4351 -3.4576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4351 -2.6326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1577 -3.8589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 11 16 2 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 M CHG 6 10 1 11 1 12 1 13 -1 15 -1 18 -1 M END " f 0 6 0 0 0 0 10 NA 12 0 InChI=1S/C6H11N3O9/c1-2-6(3-16-7(10)11,4-17-8(12)13)5-18-9(14)15/h2-5H2,1H3 CCC(CO[N+]([O-])=O)(CO[N+]([O-])=O)CO[N+]([O-])=O 6 YZZCJYJBCUJISI-UHFFFAOYSA-N 1183 C14H15N5O 269.308 1008 0.94 -2.68 39715-02-1 84.14 0 endralazine -dralazine " -INDIGO-08151712092D 20 22 0 0 0 0 0 0 0 0999 V2000 -1.4252 -2.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -3.2211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7106 -1.9843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -2.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7106 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 -1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8545 -2.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7147 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8545 -0.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5712 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7147 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4273 -2.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5712 -1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4273 -0.7372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -1.1529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8545 -2.3958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5692 -1.9843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 M END " f 10 3 1 0 0 1 2 NA 6 2 InChI=1S/C14H15N5O/c15-16-13-8-11-9-19(7-6-12(11)17-18-13)14(20)10-4-2-1-3-5-10/h1-5,8H,6-7,9,15H2,(H,16,18) NNC1=CC2=C(CCN(C2)C(=O)C2=CC=CC=C2)N=N1 18 ALAXZYHFVBSJKZ-UHFFFAOYSA-N 1184 C10H11N3O2S2 269.34 3835 1.83 -2.85 632-00-8 85.08 0 sulfasomizole sulfa- " -INDIGO-08151712092D 17 18 0 0 0 0 0 0 0 0999 V2000 0.2129 -2.0123 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5015 -2.4258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6244 -1.2979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2006 -1.2979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9273 -2.4258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2160 -2.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9273 -3.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6438 -2.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0471 -2.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9499 -1.2406 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6438 -3.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3562 -2.4258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2866 -1.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6029 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3562 -3.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0707 -0.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0707 -3.6623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 M END " f 9 1 0 0 0 0 2 NA 5 2 InChI=1S/C10H11N3O2S2/c1-7-6-10(16-12-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6,13H,11H2,1H3 CC1=NSC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1 14 JVYKJZPZFIUYAB-UHFFFAOYSA-N 1185 C10H11N3O2S2 269.34 2516 1.38 -2.82 515-59-3 85.08 0 sulfamethylthiazole sulfa- " -INDIGO-08151712092D 17 18 0 0 0 0 0 0 0 0999 V2000 0.3460 -2.3870 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3685 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7595 -3.1014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0655 -3.1014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0604 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0829 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0604 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7769 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7360 -1.8813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3511 -3.1587 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7769 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4893 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4197 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1823 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4893 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2038 -2.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2038 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 M END " f 9 1 0 0 0 0 2 NA 5 2 InChI=1S/C10H11N3O2S2/c1-7-6-16-10(12-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13) CC1=CSC(NS(=O)(=O)C2=CC=C(N)C=C2)=N1 14 KJVQYDYPDFFJMP-UHFFFAOYSA-N 1186 C15H19N5 269.352 2393 1.45 -2.9 144034-80-0 49.74 0 rizatriptan 78 -triptan " -INDIGO-08151712092D 20 22 0 0 0 0 0 0 0 0999 V2000 1.3879 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1024 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3879 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8087 -1.1628 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6715 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1004 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5231 -0.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8087 -1.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6715 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0430 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1004 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0430 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7574 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7574 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4719 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1863 -2.3869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4545 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8414 -1.8813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2856 -3.1587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5231 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 M END " Rizatriptan binds with high affinity to human cloned 5-HT1B/1D receptors. Rizatriptan presumably exerts its therapeutic effects in the treatment of migraine headache by binding to 5-HT1B/1D receptors located on intracranial blood vessels and sensory nerves of the trigeminal system. f 10 5 0 0 0 0 5 NA 5 1 InChI=1S/C15H19N5/c1-19(2)6-5-13-8-17-15-4-3-12(7-14(13)15)9-20-11-16-10-18-20/h3-4,7-8,10-11,17H,5-6,9H2,1-2H3 CN(C)CCC1=CNC2=C1C=C(CN1C=NC=N1)C=C2 15 48 ULFRLSNUDGIQQP-UHFFFAOYSA-N OFP 1188 C18H23NO 269.388 1999 3.9 -3.95 83-98-7 12.47 0 orphenadrine 38 " -INDIGO-08151712092D 20 21 0 0 0 0 0 0 0 0999 V2000 0.3623 -2.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3623 -1.9857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0768 -3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3521 -3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3521 -1.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7912 -2.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0768 -4.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0645 -2.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3521 -4.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7912 -1.9857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5057 -3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7912 -4.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 -3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0645 -4.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5057 -4.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 -4.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5077 -1.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 12 17 2 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 M END " A muscarinic antagonist used to treat drug-induced parkinsonism and to relieve pain from muscle spasm. t 12 6 0 0 0 0 6 NA 2 0 InChI=1S/C18H23NO/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16/h4-12,18H,13-14H2,1-3H3 CN(C)CCOC(C1=CC=CC=C1)C1=C(C)C=CC=C1 12 38 QVYRGXJJSLMXQH-UHFFFAOYSA-N OFP 1197 C12H18N2O3S 270.35 2696 2.5 -3.13 64-77-7 75.27 0 tolbutamide 1 gli- " -INDIGO-08151712092D 18 18 0 0 0 0 0 0 0 0999 V2000 1.0721 -2.3855 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6588 -3.0995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4833 -3.0995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -3.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2141 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2141 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9281 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2141 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9281 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 11 14 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 M END " A sulphonylurea hypoglycemic agent with actions and uses similar to those of CHLORPROPAMIDE. (From Martindale, The Extra Pharmacopoeia, 30th ed, p290) f 6 5 1 0 0 1 4 NA 5 2 InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15) CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1 12 1 JLRGJRBPOGGCBT-UHFFFAOYSA-N OFM 1189 C18H23NO 269.388 1852 3.85 -3.92 3572-74-5 12.47 0 moxastine -astine " -INDIGO-08151712092D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.3582 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 M END " f 12 6 0 0 0 0 6 NA 2 0 InChI=1S/C18H23NO/c1-18(20-15-14-19(2)3,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13H,14-15H2,1-3H3 CN(C)CCOC(C)(C1=CC=CC=C1)C1=CC=CC=C1 12 BBIMHFSPNXQFAH-UHFFFAOYSA-N 1190 C18H23NO 269.388 840 4.28 -5.13 15687-08-8 21.26 0 dextrofemine " -INDIGO-08151712092D 20 21 0 0 0 0 0 0 0 0999 V2000 -1.7872 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5017 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5017 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2141 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2141 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9306 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9306 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5017 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5017 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2182 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2182 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9306 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9306 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 8 4 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 M END " t 12 6 0 0 0 0 7 NA 2 1 InChI=1S/C18H23NO/c1-15(13-17-9-5-3-6-10-17)19-16(2)14-20-18-11-7-4-8-12-18/h3-12,15-16,19H,13-14H2,1-2H3 CC(COC1=CC=CC=C1)NC(C)CC1=CC=CC=C1 12 URCIJDUOBBSMII-UHFFFAOYSA-N 1191 C18H23NO 269.388 369 3.97 -5.22 90293-01-9 21.26 0 bifemelane " -INDIGO-08151712092D 20 21 0 0 0 0 0 0 0 0999 V2000 1.7851 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9285 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9285 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9306 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 M END " f 12 6 0 0 0 0 8 NA 2 1 InChI=1S/C18H23NO/c1-19-13-7-8-14-20-18-12-6-5-11-17(18)15-16-9-3-2-4-10-16/h2-6,9-12,19H,7-8,13-15H2,1H3 CNCCCCOC1=C(CC2=CC=CC=C2)C=CC=C1 12 QSQQPMHPCBLLGX-UHFFFAOYSA-N 1192 C14H27N3O2 269.389 2234 1.4 -1.7 68497-62-1 52.65 0 pramiracetam -racetam " -INDIGO-08151712092D 19 19 0 0 0 0 0 0 0 0999 V2000 -2.1597 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4453 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1597 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7308 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4453 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5067 -3.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8435 -3.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0164 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -3.4883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7728 -4.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6040 -4.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6981 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4125 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1270 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4125 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8414 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1270 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1270 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6981 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 M END " cognition activator f 0 12 2 0 0 2 7 NA 5 1 InChI=1S/C14H27N3O2/c1-11(2)17(12(3)4)9-7-15-13(18)10-16-8-5-6-14(16)19/h11-12H,5-10H2,1-4H3,(H,15,18) CC(C)N(CCNC(=O)CN1CCCC1=O)C(C)C 8 ZULJGOSFKWFVRX-UHFFFAOYSA-N 1194 C12H9F3N2O2 270.211 1552 2.36 -3.51 75706-12-6 55.13 0 leflunomide 26 " -INDIGO-08151712092D 19 20 0 0 0 0 0 0 0 0999 V2000 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0964 -2.9599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8414 -3.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0164 -3.7445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7615 -2.9599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8810 -2.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4941 -3.2570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0525 -1.8980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8372 -1.6431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0087 -0.8361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7933 -0.5812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4064 -1.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2349 -1.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4502 -2.1951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1910 -0.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9756 -0.6233 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4460 -1.6629 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9361 -0.0936 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 M END " An isoxazole derivative that inhibits dihydroorotate dehydrogenase, the fourth enzyme in the pyrimidine biosynthetic pathway. It is used an immunosuppressive agent in the treatment of RHEUMATOID ARTHRITIS and PSORIATIC ARTHRITIS. f 9 2 1 0 3 1 3 NA 4 1 InChI=1S/C12H9F3N2O2/c1-7-10(6-16-19-7)11(18)17-9-4-2-8(3-5-9)12(13,14)15/h2-6H,1H3,(H,17,18) CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F 13 13 VHOGYURTWQBHIL-UHFFFAOYSA-N OFP 1198 C18H22O2 270.372 3188 3.38 -4.84 53-16-7 37.3 0 estrone estr- " -INDIGO-08151712092D 23 26 0 0 0 0 0 0 0 0999 V2000 1.4252 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -1.9781 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4252 -2.8095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7126 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -3.2252 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8525 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.8095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7126 -4.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -3.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -4.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -4.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1378 -3.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1378 -4.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8525 -4.4702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -2.3999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.6347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -3.6347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 23 1 6 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 21 1 1 0 0 0 7 10 1 0 0 0 0 11 8 1 0 0 0 0 11 13 1 0 0 0 0 11 22 1 6 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 M END " An aromatized C18 steroid with a 3-hydroxyl group and a 17-ketone, a major mammalian estrogen. It is converted from ANDROSTENEDIONE directly, or from TESTOSTERONE via ESTRADIOL. In humans, it is produced primarily by the cyclic ovaries, PLACENTA, and the ADIPOSE TISSUE of men and postmenopausal women. f 6 11 1 0 0 1 0 NA 2 1 InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1 C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(O)=C4)[C@@H]1CCC2=O 21 DNXHEGUUPJUMQT-CBZIJGRNSA-N OFM 1199 C18H22O2 270.372 1368 5.11 -4.29 84-16-2 40.46 1 hexestrol -estr- " -INDIGO-08151712092D 20 21 0 0 0 0 0 0 0 0999 V2000 0.3582 -1.9734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3562 -2.3870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3582 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 1 0 0 0 1 4 1 0 0 0 0 2 5 1 6 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 M END " A synthetic estrogen that has been used as a hormonal antineoplastic agent. f 12 6 0 0 0 0 5 NA 2 2 InChI=1S/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3/t17-,18+ CC[C@@H]([C@@H](CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1 12 PBBGSZCBWVPOOL-HDICACEKSA-N 1200 C17H22N2O 270.376 962 2.35 -2.7 469-21-6 25.36 0 doxylamine 815 " -INDIGO-08151712092D 20 21 0 0 0 0 0 0 0 0999 V2000 -2.5339 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3589 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7714 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3589 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5339 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1214 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1214 -2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2964 -2.2539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5339 -2.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3589 -2.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7714 -3.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3589 -4.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5339 -4.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1214 -3.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8839 -2.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7089 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0589 -2.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3536 -2.2539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1786 -2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0589 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 7 5 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 8 15 1 0 0 0 0 7 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 M END " Histamine H1 antagonist with pronounced sedative properties. It is used in allergies and as an antitussive, antiemetic, and hypnotic. Doxylamine has also been administered in veterinary applications and was formerly used in PARKINSONISM. t 11 6 0 0 0 0 6 NA 3 0 InChI=1S/C17H22N2O/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h4-12H,13-14H2,1-3H3 CN(C)CCOC(C)(C1=CC=CC=C1)C1=NC=CC=C1 12 799 HCFDWZZGGLSKEP-UHFFFAOYSA-N OFP 1201 C15H16N3S 270.37 2701 -2.55 -2.99 92-31-9 42.15 0 tolonium " -INDIGO-08151712092D 19 21 0 0 0 0 0 0 0 0999 V2000 -2.5016 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3603 -2.3870 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3603 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7892 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7892 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 M CHG 1 10 1 M END " A phenothiazine that has been used as a hemostatic, a biological stain, and a dye for wool and silk. Tolonium chloride has also been used as a diagnostic aid for oral and gastric neoplasms and in the identification of the parathyroid gland in thyroid surgery. f 12 3 0 0 0 0 1 NA 3 1 InChI=1S/C15H16N3S/c1-9-6-13-15(8-11(9)16)19-14-7-10(18(2)3)4-5-12(14)17-13/h4-8H,16H2,1-3H3/q+1 CN(C)C1=CC2=[S+]C3=CC(N)=C(C)C=C3N=C2C=C1 16 RQNADZJRELIICT-UHFFFAOYSA-N 1202 C16H18N2S 270.39 3747 4.29 -3.78 522-24-7 6.48 0 fenethazine " -INDIGO-08151712092D 19 21 0 0 0 0 0 0 0 0999 V2000 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 6 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 M END " f 12 4 0 0 0 0 3 NA 2 0 InChI=1S/C16H18N2S/c1-17(2)11-12-18-13-7-3-5-9-15(13)19-16-10-6-4-8-14(16)18/h3-10H,11-12H2,1-2H3 CN(C)CCN1C2=CC=CC=C2SC2=C1C=CC=C2 16 PFAXACNYGZVKMX-UHFFFAOYSA-N 1203 C15H11ClN2O 270.72 3334 2.98 -4.12 340-57-8 32.67 0 mecloqualone " -INDIGO-08151712092D 19 21 0 0 0 0 0 0 0 0999 V2000 -3.5233 1.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2378 0.8498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9523 1.2623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6668 0.8498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6668 0.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3812 -0.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0957 0.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0957 0.8498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3812 1.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9523 -0.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9523 -1.2127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2378 0.0248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5233 -0.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8089 0.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0944 -0.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0944 -1.2127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8089 -1.6252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5233 -1.2127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2378 -1.6252 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 18 19 1 0 0 0 0 M END " analogue of methaqualone used for the treatment of insomnia f 12 1 2 0 1 2 0 NA 3 0 InChI=1S/C15H11ClN2O/c1-10-17-13-8-4-2-6-11(13)15(19)18(10)14-9-5-3-7-12(14)16/h2-9H,1H3 CC1=NC2=C(C=CC=C2)C(=O)N1C1=CC=CC=C1Cl 18 SFITWQDBYUMAPS-UHFFFAOYSA-N 1212 C13H9N3O2S 271.29 189 5.14 -4.53 26328-53-0 70.21 1 amoscanate " -INDIGO-08151712092D 19 20 0 0 0 0 0 0 0 0999 V2000 1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -7.0125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 2 0 0 0 0 7 18 1 0 0 0 0 18 19 2 0 0 0 0 4 19 1 0 0 0 0 M CHG 2 1 -1 2 1 M END " f 12 0 0 1 0 0 4 NA 5 1 InChI=1S/C13H9N3O2S/c17-16(18)13-7-5-12(6-8-13)15-11-3-1-10(2-4-11)14-9-19/h1-8,15H [O-][N+](=O)C1=CC=C(NC2=CC=C(C=C2)N=C=S)C=C1 15 DKVNAGXPRSYHLB-UHFFFAOYSA-N 1205 C6H7ClN2O4S2 270.7 693 -0.39 -2.48 671-95-4 120.32 0 clofenamide " -INDIGO-08151712092D 15 15 0 0 0 0 0 0 0 0999 V2000 0.7144 -1.5620 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1259 -0.8455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3009 -0.8455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -0.7370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -4.0369 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3009 -4.7514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 -4.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 11 15 2 0 0 0 0 M END " f 6 0 0 0 1 0 2 NA 6 2 InChI=1S/C6H7ClN2O4S2/c7-5-2-1-4(14(8,10)11)3-6(5)15(9,12)13/h1-3H,(H2,8,10,11)(H2,9,12,13) NS(=O)(=O)C1=CC=C(Cl)C(=C1)S(N)(=O)=O 10 NENBAISIHCWPKP-UHFFFAOYSA-N 1206 C13H19ClN2O2 270.76 605 2.91 -2.32 133-16-4 55.56 0 chloroprocaine 12 -caine " -INDIGO-08151712092D 18 18 0 0 0 0 0 0 0 0999 V2000 -0.7142 -1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7142 -1.1481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4285 -2.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7142 -1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1407 -1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4285 -3.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4285 -2.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1407 -1.1481 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8570 -2.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1407 -3.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1427 -1.9729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8570 -3.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8570 -2.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1427 -1.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5712 -3.6224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5712 -1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8570 -0.7368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 M END " f 6 6 1 0 1 1 7 NA 4 1 InChI=1S/C13H19ClN2O2/c1-3-16(4-2)7-8-18-13(17)11-6-5-10(15)9-12(11)14/h5-6,9H,3-4,7-8,15H2,1-2H3 CCN(CC)CCOC(=O)C1=C(Cl)C=C(N)C=C1 8 8 VDANGULDQQJODZ-UHFFFAOYSA-N OFP 1207 C16H15ClN2 270.76 1654 4.12 -4.33 2898-12-6 15.6 0 medazepam -azepam " -INDIGO-08151712092D 19 21 0 0 0 0 0 0 0 0999 V2000 1.6958 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4108 -3.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1235 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1235 -1.9273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4108 -1.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6958 -1.9273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7652 -3.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5627 -3.0754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9179 -2.3421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5627 -1.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7652 -1.4254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9808 -3.1625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5521 -4.0585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7546 -4.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5392 -5.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1235 -5.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9073 -5.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1365 -4.6452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5521 -0.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 4 11 1 0 0 0 0 1 12 1 0 0 0 0 7 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 11 19 1 0 0 0 0 M END " A benzodiazepine derivative used in the treatment of anxiety. It has sedative, muscle relaxant, and anticonvulsant properties. One of its metabolites is DIAZEPAM and one of its excretion products is OXAZEPAM. f 12 3 1 0 1 1 1 NA 2 0 InChI=1S/C16H15ClN2/c1-19-10-9-18-16(12-5-3-2-4-6-12)14-11-13(17)7-8-15(14)19/h2-8,11H,9-10H2,1H3 CN1CCN=C(C2=CC=CC=C2)C2=C1C=CC(Cl)=C2 17 YLCXGBZIZBEVPZ-UHFFFAOYSA-N 1208 C5H9N3O10 271.138 3427 0.68 -2.61 1607-17-6 185.38 1 pentrinitrol -nit- " -INDIGO-08151712092D 18 17 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7067 -2.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -3.8859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7067 -3.2242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -1.5629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -1.5629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -3.4741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -2.6486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -3.8859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 12 18 2 0 0 0 0 M CHG 6 10 1 11 1 12 1 13 -1 15 -1 17 -1 M END " coronary vasodilator agent; minor descriptor (75-85); on-line & Index Medicus search PROPYLENE GLYCOLS (75-85) f 0 5 0 0 0 0 10 NA 13 1 InChI=1S/C5H9N3O10/c9-1-5(2-16-6(10)11,3-17-7(12)13)4-18-8(14)15/h9H,1-4H2 OCC(CO[N+]([O-])=O)(CO[N+]([O-])=O)CO[N+]([O-])=O 6 BRBAEHHXGZRCBK-UHFFFAOYSA-N 1222 C16H33NO2 271.445 3131 4.46 -3.66 79874-76-3 32.7 0 delmopinol " -INDIGO-08151712092D 19 19 0 0 0 0 0 0 0 0999 V2000 -1.0721 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -1.1478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4981 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0721 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4981 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2142 -1.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7841 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2142 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7841 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2142 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 M END " t 0 16 0 0 0 0 10 NA 3 1 InChI=1S/C16H33NO2/c1-3-6-15(7-4-2)8-5-9-16-14-19-13-11-17(16)10-12-18/h15-16,18H,3-14H2,1-2H3 CCCC(CCC)CCCC1COCCN1CCO 4 QSFOWAYMMZCQNF-UHFFFAOYSA-N 1209 C15H13NO4 271.272 53 2.96 -3.7 118-57-0 75.63 0 acetaminosalol -sal- " -INDIGO-08151712092D 20 21 0 0 0 0 0 0 0 0999 V2000 1.0748 -3.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0748 -2.3993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3603 -3.6358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7892 -3.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3603 -1.9857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5037 -3.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7892 -4.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3603 -1.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 -2.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5037 -2.3993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -3.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5037 -4.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 -0.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -1.9857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -4.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -1.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 -0.7493 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5037 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5037 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 M END " f 12 1 2 0 0 2 4 NA 5 2 InChI=1S/C15H13NO4/c1-10(17)16-11-6-8-12(9-7-11)20-15(19)13-4-2-3-5-14(13)18/h2-9,18H,1H3,(H,16,17) CC(=O)NC1=CC=C(OC(=O)C2=C(O)C=CC=C2)C=C1 16 TWIIVLKQFJBFPW-UHFFFAOYSA-N 1210 C11H17N3O5 271.273 3702 0.31 -1.98 960-05-4 127.59 0 carbubarb -barb " -INDIGO-08151712092D 19 19 0 0 0 0 0 0 0 0999 V2000 0.3564 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -3.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -4.0395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -4.0395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -1.5629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -2.8002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -3.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5011 -4.0395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 9 16 1 0 0 0 0 11 17 1 0 0 0 0 13 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 M END " f 0 7 4 0 0 4 7 NA 8 3 InChI=1S/C11H17N3O5/c1-2-3-4-11(5-6-19-9(12)17)7(15)13-10(18)14-8(11)16/h2-6H2,1H3,(H2,12,17)(H2,13,14,15,16,18) CCCCC1(CCOC(N)=O)C(=O)NC(=O)NC1=O 11 ZWGPHQZXAPWKOV-UHFFFAOYSA-N 1211 C14H13N3O3 271.276 1253 1.54 -3.14 149-17-7 83.81 0 ftivazide " -INDIGO-08151712092D 20 21 0 0 0 0 0 0 0 0999 V2000 -4.1250 -3.7419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8395 -4.1545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8395 -4.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1250 -5.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4105 -4.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4105 -4.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6961 -5.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9816 -4.9795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6961 -6.2170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2671 -5.3920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5527 -4.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1618 -5.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1618 -6.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8763 -6.6295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5908 -6.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5908 -5.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8763 -4.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3053 -6.6295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3053 -4.9795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3052 -4.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 13 1 0 0 0 0 12 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 10 11 2 3 0 0 0 M END " f 11 1 2 0 0 2 4 NA 6 2 InChI=1S/C14H13N3O3/c1-20-13-8-10(2-3-12(13)18)9-16-17-14(19)11-4-6-15-7-5-11/h2-9,18H,1H3,(H,17,19) COC1=C(O)C=CC(C=NNC(=O)C2=CC=NC=C2)=C1 15 PSWOBQSIXLVPDV-UHFFFAOYSA-N 1213 C15H13NO2S 271.33 1776 3.6 -3.9 13993-65-2 40.54 0 metiazinic acid " -INDIGO-08151712092D 19 21 0 0 0 0 0 0 0 0999 V2000 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 13 18 1 0 0 0 0 18 19 2 0 0 0 0 10 19 1 0 0 0 0 M END " phenothiazine which acts as an anti-inflammatory agent; minor descriptor (75-86); on line & INDEX MEDICUS search PHENOTHIAZINES (75-86) f 12 2 1 0 0 1 2 NA 3 1 InChI=1S/C15H13NO2S/c1-16-11-4-2-3-5-13(11)19-14-7-6-10(8-12(14)16)9-15(17)18/h2-8H,9H2,1H3,(H,17,18) CN1C2=CC=CC=C2SC2=C1C=C(CC(O)=O)C=C2 17 LMINNBXUMGNKMM-UHFFFAOYSA-N 4695 4923 946414-94-4 nivolumab 3 -umab A genetically engineered, fully humanized immunoglobulin G4 monoclonal antibody that binds to the PD-1 RECEPTOR, activating an immune response to tumor cells. It is used as monotherapy or in combination with IPILIMUMAB for the treatment of advanced malignant MELANOMA. It is also used in the treatment of advanced or recurring NON-SMALL CELL LUNG CANCER; RENAL CELL CARCINOMA; and HODGKIN'S LYMPHOMA. f NA 1 1215 C11H17N3O3S 271.34 505 1.02 -2.6 339-43-5 101.29 0 carbutamide gli- " -INDIGO-08151712092D 18 18 0 0 0 0 0 0 0 0999 V2000 0.7145 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -4.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -4.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3033 -5.6645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1283 -4.2355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -6.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 M END " A sulfonylurea antidiabetic agent with similar actions and uses to CHLORPROPAMIDE. (From Martindale, The Extra Pharmacopoeia, 30th ed, p277) f 6 4 1 0 0 1 4 NA 6 3 InChI=1S/C11H17N3O3S/c1-2-3-8-13-11(15)14-18(16,17)10-6-4-9(12)5-7-10/h4-7H,2-3,8,12H2,1H3,(H2,13,14,15) CCCCNC(=O)NS(=O)(=O)C1=CC=C(N)C=C1 12 VDTNNGKXZGSZIP-UHFFFAOYSA-N 1216 C17H21NO2 271.36 3134 2.42 -2.5 427-00-9 32.7 0 desomorphine -orphine " -INDIGO-08151712092D 23 27 0 0 0 0 0 0 0 0999 V2000 -2.0719 -4.7193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6567 -4.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8283 -4.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0719 -3.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4152 -3.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0288 -4.5734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6567 -2.5816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4131 -3.2928 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8283 -2.5816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8283 -4.0019 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8283 -2.5816 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0021 -2.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4152 -1.8725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6567 -4.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4131 -1.8725 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6567 -2.5816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -1.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0698 -3.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8263 -1.1531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5436 -0.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2415 -1.8663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8283 -4.8303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2518 -1.3874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 8 5 1 6 0 0 0 5 9 1 0 0 0 0 10 6 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 11 8 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 22 1 1 0 0 0 15 11 1 0 0 0 0 11 16 1 0 0 0 0 11 21 1 1 0 0 0 12 17 1 0 0 0 0 15 13 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 23 1 6 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 M END " an informal term for a cheap injectable illicit drug domestically prepared from codeine-containing medication in Russia f 6 11 0 0 0 0 0 NA 3 1 InChI=1S/C17H21NO2/c1-18-8-7-17-11-3-2-4-14(17)20-16-13(19)6-5-10(15(16)17)9-12(11)18/h5-6,11-12,14,19H,2-4,7-9H2,1H3/t11-,12+,14-,17+/m0/s1 CN1CC[C@]23[C@@H]4CCC[C@H]2[C@H]1CC1=CC=C(O)C(O4)=C31 22 LNNWVNGFPYWNQE-GMIGKAJZSA-N 1217 C10H13N3O2S2 271.35 3832 1.31 -3.85 121-55-1 84.55 0 subathizone " -INDIGO-08151712092D 17 17 0 0 0 0 0 0 0 0999 V2000 -2.1434 -2.3870 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5569 -3.1014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7319 -3.1014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9734 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 M END " f 6 2 2 0 0 2 4 NA 5 2 InChI=1S/C10H13N3O2S2/c1-2-17(14,15)9-5-3-8(4-6-9)7-12-13-10(11)16/h3-7H,2H2,1H3,(H3,11,13,16)/b12-7+ CCS(=O)(=O)C1=CC=C(\C=N\NC(N)=S)C=C1 10 VUSKMERTTCJJPM-KPKJPENVSA-N 1219 C18H25NO 271.404 1900 3.72 -3.8 22443-11-4 20.31 0 nepinalone " -INDIGO-08151712092D 20 22 0 0 0 0 0 0 0 0999 V2000 -1.4732 -0.8544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1877 -1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1877 -2.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4732 -2.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7587 -2.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7587 -1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4732 -3.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7587 -3.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0443 -3.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0443 -2.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6702 -3.7420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6702 -2.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3847 -2.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0991 -2.0920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8136 -0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0991 -1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8136 -2.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5281 -2.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5281 -1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6702 -2.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 9 1 0 0 0 0 4 7 1 0 0 0 0 10 5 1 0 0 0 0 9 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 15 19 1 0 0 0 0 16 14 1 0 0 0 0 14 17 1 0 0 0 0 10 20 1 0 0 0 0 M END " t 6 11 1 0 0 1 3 NA 2 0 InChI=1S/C18H25NO/c1-18(11-14-19-12-5-2-6-13-19)16-8-4-3-7-15(16)9-10-17(18)20/h3-4,7-8H,2,5-6,9-14H2,1H3 CC1(CCN2CCCCC2)C(=O)CCC2=CC=CC=C12 15 RVXGRCNWGOHSDE-UHFFFAOYSA-N 1220 C18H25NO 271.404 842 3.94 -4.5 125-71-3 12.47 0 dextromethorphan 2892 -orphan- " -INDIGO-08151712092D 22 25 0 0 0 0 0 0 0 0999 V2000 -1.8586 -4.0156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3940 -3.7066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3248 -3.7066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4987 -3.7066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7378 -2.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0857 -2.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3248 -2.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7404 -2.9998 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4987 -2.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1534 -2.2900 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3289 -2.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1534 -3.7066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0887 -1.5741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7419 -1.5741 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9795 -2.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3304 -0.8582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9795 -3.7066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1565 -0.8582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3925 -2.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6904 -0.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4609 -1.7577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2758 -1.2651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 8 6 1 1 0 0 0 6 9 2 0 0 0 0 7 9 1 0 0 0 0 10 8 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 14 10 1 0 0 0 0 10 15 1 0 0 0 0 10 21 1 6 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 14 13 1 0 0 0 0 14 18 1 0 0 0 0 14 22 1 1 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 M END " Methyl analog of DEXTRORPHAN that shows high affinity binding to several regions of the brain, including the medullary cough center. This compound is an NMDA receptor antagonist (RECEPTORS, N-METHYL-D-ASPARTATE) and acts as a non-competitive channel blocker. It is one of the widely used ANTITUSSIVES, and is also used to study the involvement of glutamate receptors in neurotoxicity. f 6 12 0 0 0 0 1 NA 2 0 InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m1/s1 COC1=CC2=C(C[C@H]3[C@H]4CCCC[C@@]24CCN3C)C=C1 19 2852 MKXZASYAUGDDCJ-NJAFHUGGSA-N OFP 4689 4917 947687-13-0 ramucirumab 2 -umab Ramucirumab is a vascular endothelial growth factor receptor 2 antagonist that specifically binds VEGF Receptor 2 and blocks binding of VEGFR ligands, VEGF-A, VEGF-C, and VEGF-D. As a result, ramucirumab inhibits ligand-stimulated activation of VEGF Receptor 2, thereby inhibiting ligand-induced proliferation, and migration of human endothelial cells. Ramucirumab inhibited angiogenesis in an in vivo animal model. f NA 1 1223 C14H22ClNO2 271.79 433 3.1 -3.28 14556-46-8 41.49 0 bupranolol -olol " -INDIGO-08151712092D 18 18 0 0 0 0 0 0 0 0999 V2000 0.7149 -1.5630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1468 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -3.2140 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1468 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -1.5630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5745 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5745 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5745 -2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 M END " An adrenergic-beta-2 antagonist that has been used for cardiac arrhythmia, angina pectoris, hypertension, glaucoma, and as an antithrombotic. t 6 8 0 0 1 0 6 NA 3 2 InChI=1S/C14H22ClNO2/c1-10-5-6-12(15)13(7-10)18-9-11(17)8-16-14(2,3)4/h5-7,11,16-17H,8-9H2,1-4H3 CC1=CC(OCC(O)CNC(C)(C)C)=C(Cl)C=C1 6 HQIRNZOQPUAHHV-UHFFFAOYSA-N 1224 C5H10N2O7P2 272.09 2868 -1.22 -1.92 118072-93-8 153.11 0 zoledronic acid 41 -dronic acid " -INDIGO-08151712092D 16 16 0 0 0 0 0 0 0 0999 V2000 0.5346 -2.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2496 -2.6896 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.5346 -1.4524 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.1803 -2.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2496 -1.8641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8358 -3.4045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9645 -2.2779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6613 -3.4045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2909 -1.4524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2496 -1.0386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1209 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8952 -2.2779 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7268 -2.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6289 -1.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9665 -1.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2823 -0.9996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 2 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 M END " An imidobisphosphonate inhibitor of BONE RESORPTION that is used for the treatment of malignancy-related HYPERCALCEMIA; OSTEITIS DEFORMANS; and OSTEOPOROSIS. f 3 2 0 0 0 0 4 NA 9 5 InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14) OC(CN1C=CN=C1)(P(O)(O)=O)P(O)(O)=O 7 40 XRASPMIURGNCCH-UHFFFAOYSA-N OFP 1225 C11H11Cl2N3O 272.13 1858 1.33 -3.21 55294-15-0 58.69 0 muzolimine " -INDIGO-08151712092D 17 18 0 0 0 0 0 0 0 0999 V2000 -0.0102 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0102 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7247 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9929 -2.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3798 -1.4678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4187 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5200 -3.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8240 -2.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0615 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4187 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1331 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8476 -1.7175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4187 -4.0370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1331 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8476 -3.2120 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 10 11 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 M END " A pyrazole diuretic with long duration and high capacity of action. It was proposed for kidney failure and hypertension but was withdrawn worldwide because of severe neurological effects. t 6 3 2 0 2 2 2 NA 4 1 InChI=1S/C11H11Cl2N3O/c1-6(16-11(17)5-10(14)15-16)7-2-3-8(12)9(13)4-7/h2-4,6H,5H2,1H3,(H2,14,15) CC(N1N=C(N)CC1=O)C1=CC(Cl)=C(Cl)C=C1 12 RLWRMIYXDPXIEX-UHFFFAOYSA-N 1226 C14H12N2O2S 272.32 3661 1.95 -4.16 1222-57-7 51.44 0 zolimidine " -INDIGO-08151712092D 19 21 0 0 0 0 0 0 0 0999 V2000 -3.4712 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6462 -0.6979 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6462 -1.5229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6462 0.1271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 1 0 0 0 0 18 19 2 0 0 0 0 11 19 1 0 0 0 0 M END " was MH 1977-92 (see under PYRIDINES 1977-90); SOLIMIDINE was see ZOLIMIDINE 1977-92; use PYRIDINES to search ZOLIMIDINE 1977-92; compound with analgesic, antipyretic & anti-inflammatory action; used mainly in the treatment of gastrointestinal ulcers due to its considerable mucopoietic action f 13 1 0 0 0 0 2 NA 4 0 InChI=1S/C14H12N2O2S/c1-19(17,18)12-7-5-11(6-8-12)13-10-16-9-3-2-4-14(16)15-13/h2-10H,1H3 CS(=O)(=O)C1=CC=C(C=C1)C1=CN2C=CC=CC2=N1 18 VSLIUWLPFRVCDL-UHFFFAOYSA-N 1227 C16H20N2O2 272.348 2110 2.46 -3.11 2055-44-9 49.5 0 perisoxal " -INDIGO-08151712092D 20 22 0 0 0 0 0 0 0 0999 V2000 -0.5849 -2.8340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2994 -3.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5858 -2.0095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1287 -3.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0147 -2.8345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9311 -3.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0201 -4.0661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0128 -2.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7292 -3.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3467 -3.8131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7971 -4.4047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7291 -1.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4417 -2.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0621 -4.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4436 -2.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0601 -5.0488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7765 -3.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7765 -5.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4891 -4.2238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4910 -5.0501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 12 15 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 M END " t 9 7 0 0 0 0 4 NA 4 1 InChI=1S/C16H20N2O2/c19-15(12-18-9-5-2-6-10-18)14-11-16(20-17-14)13-7-3-1-4-8-13/h1,3-4,7-8,11,15,19H,2,5-6,9-10,12H2 OC(CN1CCCCC1)C1=NOC(=C1)C1=CC=CC=C1 15 XKFIQZCHJUUSBA-UHFFFAOYSA-N 1228 C12H20N2O3S 272.36 2464 0.23 -2.54 3930-20-9 78.43 0 sotalol 69 -alol " -INDIGO-08151712092D 18 18 0 0 0 0 0 0 0 0999 V2000 0.7145 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -2.7985 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2714 -2.0840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4464 -2.0840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 15 18 2 0 0 0 0 M END " An adrenergic beta-antagonist that is used in the treatment of life-threatening arrhythmias. t 6 6 0 0 0 0 5 NA 5 3 InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3 CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1 9 34 ZBMZVLHSJCTVON-UHFFFAOYSA-N OFP 1229 C18H24O2 272.388 1057 3.78 -4.11 50-28-2 40.46 0 estradiol 219 estr- " -INDIGO-08151712092D 23 26 0 0 0 0 0 0 0 0999 V2000 1.4252 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -1.9781 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4252 -2.8095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7126 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -1.5624 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7126 -3.2252 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8525 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.8095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7126 -4.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -3.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -4.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -4.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1378 -3.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1378 -4.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8525 -4.4702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -2.3999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.6347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -3.6347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 23 1 6 0 0 0 4 8 1 0 0 0 0 5 9 1 1 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 21 1 1 0 0 0 7 10 1 0 0 0 0 11 8 1 0 0 0 0 11 13 1 0 0 0 0 11 22 1 6 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 M END " The 17-beta-isomer of estradiol, an aromatized C18 steroid with hydroxyl group at 3-beta- and 17-beta-position. Estradiol-17-beta is the most potent form of mammalian estrogenic steroids. f 6 12 0 0 0 0 0 NA 2 2 InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(O)=C4)[C@@H]1CC[C@@H]2O 20 112 VOXZDWNPVJITMN-ZBRFXRBCSA-N OFP 1230 C17H24N2O 272.392 3153 4.82 -3.62 86-80-6 25.36 0 quinisocaine -caine " -INDIGO-08151712092D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.7161 -3.2223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -3.6356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7161 -2.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -3.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4280 -1.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -1.9825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4260 -3.6356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4280 -1.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1400 -2.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -1.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1400 -3.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4260 -4.4601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7161 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1400 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8540 -1.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7099 -0.7386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8540 -1.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 -1.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1380 -0.7386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8520 -1.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 10 13 2 0 0 0 0 10 16 1 0 0 0 0 14 17 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 M END " f 9 8 0 0 0 0 7 NA 3 0 InChI=1S/C17H24N2O/c1-4-5-9-15-13-14-8-6-7-10-16(14)17(18-15)20-12-11-19(2)3/h6-8,10,13H,4-5,9,11-12H2,1-3H3 CCCCC1=CC2=CC=CC=C2C(OCCN(C)C)=N1 11 XNMYNYSCEJBRPZ-UHFFFAOYSA-N 1231 C17H24N2O 272.392 2167 2.05 -2.84 88069-67-4 32.34 0 pilsicainide -cain- " -INDIGO-08151712092D 20 22 0 0 0 0 0 0 0 0999 V2000 0.7144 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -5.2735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 17 20 2 0 0 0 0 19 20 1 0 0 0 0 M END " f 6 10 1 0 0 1 3 NA 3 1 InChI=1S/C17H24N2O/c1-13-6-3-7-14(2)16(13)18-15(20)12-17-8-4-10-19(17)11-5-9-17/h3,6-7H,4-5,8-12H2,1-2H3,(H,18,20) CC1=CC=CC(C)=C1NC(=O)CC12CCCN1CCC2 17 BCQTVJKBTWGHCX-UHFFFAOYSA-N 1232 C13H25N4O3Tc 384.274 3887 99944-78-2 149.38 Technetium Tc 99m Exametazime A gamma-emitting RADIONUCLIDE IMAGING agent used in the evaluation of regional cerebral blood flow and in non-invasive dynamic biodistribution studies and MYOCARDIAL PERFUSION IMAGING. It has also been used to label leukocytes in the investigation of INFLAMMATORY BOWEL DISEASES. f NA 1234 C9H13ClN6O2 272.69 3384 0.48 -3.26 42471-28-3 113.57 0 nimustine -mustine " -INDIGO-08151712092D 18 18 0 0 0 0 0 0 0 0999 V2000 0.7145 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -1.5620 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 10 14 1 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 M END " Antineoplastic agent especially effective against malignant brain tumors. The resistance which brain tumor cells acquire to the initial effectiveness of this drug can be partially overcome by the simultaneous use of membrane-modifying agents such as reserpine, calcium antagonists such as nicardipine or verapamil, or the calmodulin inhibitor, trifluoperazine. The drug has also been used in combination with other antineoplastic agents or with radiotherapy for the treatment of various neoplasms. f 4 4 1 0 1 1 5 NA 8 2 InChI=1S/C9H13ClN6O2/c1-6-12-4-7(8(11)14-6)5-13-9(17)16(15-18)3-2-10/h4H,2-3,5H2,1H3,(H,13,17)(H2,11,12,14) CC1=NC=C(CNC(=O)N(CCCl)N=O)C(N)=N1 11 VFEDRRNHLBGPNN-UHFFFAOYSA-N 1237 C14H11NO5 273.244 2697 3.25 -3.68 134308-13-7 103.35 0 tolcapone 4 -capone " -INDIGO-08151712092D 20 21 0 0 0 0 0 0 0 0999 V2000 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 10 17 1 0 0 0 0 12 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 M CHG 2 18 1 19 -1 M END " Tolcapone is a selective and reversible inhibitor of catechol-O-methyltransferase (COMT). The precise mechanism of action of tolcapone is unknown, but it is believed to be related to its ability to inhibit COMT and alter the plasma pharmacokinetics of levodopa. It is believed that these sustained plasma levels of levodopa result in more constant dopaminergic stimulation in the brain, leading to greater effects on the signs and symptoms of Parkinson's disease patients. f 12 1 1 0 0 1 3 NA 6 2 InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3 CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O 14 4 MIQPIUSUKVNLNT-UHFFFAOYSA-N OFP 1238 C14H18F3NO 273.299 2007 3.25 -2.96 26629-87-8 12.47 0 oxaflozane " -INDIGO-08151712092D 19 20 0 0 0 0 0 0 0 0999 V2000 -2.5009 -1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -2.3863 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9143 -1.2586 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0895 -1.2586 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7866 -2.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0703 -1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7866 -3.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3581 -2.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0703 -3.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3581 -3.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3561 -1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0724 -2.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3561 -1.1481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7846 -1.9729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0724 -0.7368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4988 -2.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7846 -1.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2131 -1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4988 -3.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 11 8 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 M END " t 6 8 0 0 3 0 3 NA 2 0 InChI=1S/C14H18F3NO/c1-10(2)18-6-7-19-13(9-18)11-4-3-5-12(8-11)14(15,16)17/h3-5,8,10,13H,6-7,9H2,1-2H3 CC(C)N1CCOC(C1)C1=CC(=CC=C1)C(F)(F)F 10 FVYUQFQCEOZYHZ-UHFFFAOYSA-N 1240 C10H11NO4S2 273.32 2479 1.5 -3.11 72324-18-6 83.47 0 stepronin -cic " -INDIGO-08151712092D 17 17 0 0 0 0 0 0 0 0999 V2000 -1.4769 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7620 -1.9747 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4769 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1918 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4602 -2.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8474 -1.4687 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6678 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2919 -2.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5295 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3827 -1.5630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6678 -2.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0976 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8125 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5274 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8125 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 2 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 10 11 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 M END " t 4 3 3 0 0 3 6 NA 5 2 InChI=1S/C10H11NO4S2/c1-6(9(14)11-5-8(12)13)17-10(15)7-3-2-4-16-7/h2-4,6H,5H2,1H3,(H,11,14)(H,12,13) CC(SC(=O)C1=CC=CS1)C(=O)NCC(O)=O 9 JNYSEDHQJCOWQU-UHFFFAOYSA-N 1241 C15H15NO2S 273.35 1826 0.94 -2.64 68693-11-8 60.16 0 modafinil 69 " -INDIGO-08151712092D 19 20 0 0 0 0 0 0 0 0999 V2000 0.0909 -3.0764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9159 -3.0764 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3205 -3.7908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3205 -2.3619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3294 -3.7908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3294 -2.3619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1455 -3.7908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0909 -4.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0909 -1.6496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1455 -2.3619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1544 -3.7908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5590 -4.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3205 -5.2197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3205 -0.9331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5590 -1.6496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5659 -4.5053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5659 -3.0764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1455 -5.2197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1455 -0.9331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 2 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 15 19 1 0 0 0 0 M END " A benzhydryl acetamide compound, central nervous system stimulant, and CYP3A4 inducing agent that is used in the treatment of NARCOLEPSY and SLEEP WAKE DISORDERS. t 12 2 1 0 0 1 5 NA 3 1 InChI=1S/C15H15NO2S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H2,16,17) NC(=O)CS(=O)C(C1=CC=CC=C1)C1=CC=CC=C1 14 44 YFGHCGITMMYXAQ-UHFFFAOYSA-N OFP 1242 C17H23NO2 273.376 2663 3.76 -3.18 51931-66-9 29.54 0 tilidine " -INDIGO-08151712092D 21 22 0 0 0 0 0 0 0 0999 V2000 1.6205 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9061 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9061 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6205 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3350 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3350 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1916 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5229 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2373 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2373 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5229 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1916 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1916 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5229 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1916 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9061 -2.8751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6205 -3.2876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1916 -3.2876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5229 -2.8751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2373 -3.2876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1916 -0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 6 2 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 7 2 0 0 0 0 8 7 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 3 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 2 21 1 0 0 0 0 M END " An opioid analgesic used similarly to MORPHINE in the control of moderate to severe pain. (From Martindale, The Extra Pharmacopoeia, 30th ed, p1097) t 6 8 3 0 0 1 5 NA 3 0 InChI=1S/C17H23NO2/c1-4-20-16(19)17(14-10-6-5-7-11-14)13-9-8-12-15(17)18(2)3/h5-8,10-12,15H,4,9,13H2,1-3H3 CCOC(=O)C1(CCC=CC1N(C)C)C1=CC=CC=C1 13 WDEFBBTXULIOBB-UHFFFAOYSA-N 1280 C12H18Cl2N2O 277.19 673 2.39 -3.39 37148-27-9 58.28 0 clenbuterol -buterol " -INDIGO-08151712092D 17 17 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.5620 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -4.0370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 15 17 1 0 0 0 0 M END " A substituted phenylaminoethanol that has beta-2 adrenomimetic properties at very low doses. It is used as a bronchodilator in asthma. t 6 6 0 0 2 0 4 NA 3 3 InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3 CC(C)(C)NCC(O)C1=CC(Cl)=C(N)C(Cl)=C1 6 STJMRWALKKWQGH-UHFFFAOYSA-N 1243 C30H66N4O8S 642.94 3727 532-49-0 29.54 dibutoline sulfate f NA 1244 C15H12ClNO2 273.72 518 3.98 -4.86 53716-49-7 53.09 0 carprofen -profen " -INDIGO-08151712092D 19 21 0 0 0 0 0 0 0 0999 V2000 -3.5743 -3.2120 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 15 14 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 M END " anti-inflammatory drug (NSAID) of the propionic acid class with selective inhibition of COX-2 versus COX-1 t 12 2 1 0 1 1 2 NA 3 2 InChI=1S/C15H12ClNO2/c1-8(15(18)19)9-2-4-11-12-7-10(16)3-5-13(12)17-14(11)6-9/h2-8,17H,1H3,(H,18,19) CC(C(O)=O)C1=CC2=C(C=C1)C1=CC(Cl)=CC=C1N2 16 PUXBGTOOZJQSKH-UHFFFAOYSA-N OFM 1245 C11H12ClNO3S 273.73 603 1.57 -2.23 80-77-3 54.45 0 chlormezanone " -INDIGO-08151712092D 17 18 0 0 0 0 0 0 0 0999 V2000 -0.9089 -3.8528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2120 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9591 -3.8425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.4485 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 4 2 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 10 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 M END " A non-benzodiazepine that is used in the management of anxiety. It has been suggested for use in the treatment of muscle spasm. t 6 4 1 0 1 1 1 NA 4 0 InChI=1S/C11H12ClNO3S/c1-13-10(14)6-7-17(15,16)11(13)8-2-4-9(12)5-3-8/h2-5,11H,6-7H2,1H3 CN1C(C2=CC=C(Cl)C=C2)S(=O)(=O)CCC1=O 14 WEQAYVWKMWHEJO-UHFFFAOYSA-N OFM 1246 C8H11AsN2O4 274.108 3636 -1.82 -1.95 554-72-3 112.65 0 tryparsamide " -INDIGO-08151712092D 15 15 0 0 0 0 0 0 0 0999 V2000 -2.1454 -3.2120 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 -1.7319 -3.9264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -2.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5569 -3.9264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M END " was MH 1963-92; use TRYPANOCIDAL AGENTS to search TRYPARSAMIDE 1966-92 f 6 1 1 0 0 1 4 NA 6 4 InChI=1S/C8H11AsN2O4/c10-8(12)5-11-7-3-1-6(2-4-7)9(13,14)15/h1-4,11H,5H2,(H2,10,12)(H2,13,14,15) NC(=O)CNC1=CC=C(C=C1)[As](O)(O)=O 8 UULSDCUWMKTMND-UHFFFAOYSA-N 1248 C15H14O5 274.272 3451 3.36 -4.1 553-17-3 53.99 0 guaiacol carbonate " -INDIGO-08151712092D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.3542 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3603 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0748 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0748 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7912 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5036 -3.6112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3603 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7912 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5036 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3603 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5036 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 18 20 1 0 0 0 0 M END " f 12 2 1 0 0 1 6 NA 5 0 InChI=1S/C15H14O5/c1-17-11-7-3-5-9-13(11)19-15(16)20-14-10-6-4-8-12(14)18-2/h3-10H,1-2H3 COC1=C(OC(=O)OC2=C(OC)C=CC=C2)C=CC=C1 15 ORUJFMPWKPVXLZ-UHFFFAOYSA-N 1249 C13H10N2O3S 274.29 3179 0.88 -2.93 27503-81-7 83.05 0 ensulizole 198 " -INDIGO-08151712092D 19 21 0 0 0 0 0 0 0 0999 V2000 -2.5016 -3.6234 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9151 -4.3379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0901 -4.3379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 M END " sunscreening agent f 13 0 0 0 0 0 2 NA 5 2 InChI=1S/C13H10N2O3S/c16-19(17,18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)(H,16,17,18) OS(=O)(=O)C1=CC2=C(NC(=N2)C2=CC=CC=C2)C=C1 18 165 UVCJGUGAGLDPAA-UHFFFAOYSA-N 1251 C13H26N2O4 274.361 2783 3.09 -2.9 4268-36-4 90.65 0 tybamate -bamate " -INDIGO-08151712092D 19 18 0 0 0 0 0 0 0 0999 V2000 2.1413 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4268 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8557 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -2.3869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8619 -3.6111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8619 -4.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5681 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7185 -2.3869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5763 -4.8476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1474 -4.8476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1474 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8619 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5763 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 M END " major descriptor (65-84); on-line search CARBAMATES (65-84); Index Medicus search TYBAMATE (65-84) t 0 11 2 0 0 2 11 NA 6 2 InChI=1S/C13H26N2O4/c1-4-6-8-15-12(17)19-10-13(3,7-5-2)9-18-11(14)16/h4-10H2,1-3H3,(H2,14,16)(H,15,17) CCCCNC(=O)OCC(C)(CCC)COC(N)=O 5 PRBORDFJHHAISJ-UHFFFAOYSA-N 1252 C18H26O2 274.404 1879 2.89 -3.69 434-22-0 37.3 0 nandrolone -andr- " -INDIGO-08151712092D 24 27 0 0 0 0 0 0 0 0999 V2000 1.4269 -1.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -1.9776 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4269 -2.8087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7124 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -1.5620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7124 -3.2243 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8517 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 -1.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.8087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7124 -4.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -3.2243 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -4.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -4.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -4.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1373 -3.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1373 -4.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8517 -4.4690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -2.3993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -3.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -2.3993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 23 1 6 0 0 0 4 8 1 0 0 0 0 5 9 1 1 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 21 1 1 0 0 0 7 10 1 0 0 0 0 11 8 1 0 0 0 0 13 11 1 0 0 0 0 11 22 1 6 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 24 1 1 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 M END " C18 steroid with androgenic and anabolic properties. It is generally prepared from alkyl ethers of ESTRADIOL to resemble TESTOSTERONE but less one carbon at the 19 position. f 0 15 3 0 0 1 0 NA 2 1 InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1 C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@H]2O 21 NPAGDVCDWIYMMC-IZPLOLCNSA-N OFM 1253 C17H26N2O 274.408 2403 3.16 -3.04 84057-95-4 32.34 0 ropivacaine 38 -caine " -INDIGO-08151712092D 20 21 0 0 0 0 0 0 0 0999 V2000 0.0000 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.6235 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.4485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 5 1 0 0 0 0 4 1 1 6 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 2 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 12 18 1 0 0 0 0 14 19 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 M END " An anilide used as a long-acting local anesthetic. It has a differential blocking effect on sensory and motor neurons. f 6 10 1 0 0 1 4 NA 3 1 InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1 CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C 12 16 ZKMNUMMKYBVTFN-HNNXBMFYSA-N OFP 1255 C16H19ClN2 274.79 616 3.15 -3.72 132-22-9 16.13 0 chlorphenamine 504 " -INDIGO-08151712092D 19 20 0 0 0 0 0 0 0 0999 V2000 0.0731 -3.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8981 -3.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3384 -3.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3384 -2.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3116 -3.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1634 -3.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0731 -4.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0731 -1.6133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1634 -2.3257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1366 -3.7546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5769 -4.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3384 -5.1855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3384 -0.8968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5769 -1.6133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5480 -4.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5480 -3.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1634 -5.1855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1634 -0.8968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5769 -5.9000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 17 19 1 0 0 0 0 M END " A histamine H1 antagonist used in allergic reactions, hay fever, rhinitis, urticaria, and asthma. It has also been used in veterinary applications. One of the most widely used of the classical antihistaminics, it generally causes less drowsiness and sedation than PROMETHAZINE. t 11 5 0 0 1 0 5 NA 2 0 InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3 CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1 12 498 SOYKEARSMXGVTM-UHFFFAOYSA-N OFP 4680 4909 216503-57-0 alemtuzumab 2 -zumab Alemtuzumab binds to CD52, an antigen present on the surface of B and T lymphocytes, a majority of monocytes, macrophages, NK cells, and a subpopulation of granulocytes. A proportion of bone marrow cells, including some CD34+ cells, express variable levels of CD52. The proposed mechanism of action is antibody-dependent cellular-mediated lysis following cell surface binding of alemtuzumab to the leukemic cells. f NA 2 1256 C8H10IN3 271.095 1448 1.55 -3.44 139755-80-9 61.9 iobenguane (123I) 2 io- " -INDIGO-08151712092D 12 12 0 0 0 0 0 0 0 0999 V2000 0.3562 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.4309 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 M ISO 1 11 123 M END " f 6 1 1 0 1 1 2 NA 3 3 InChI=1S/C8H10IN3/c9-7-3-1-2-6(4-7)5-12-8(10)11/h1-4H,5H2,(H4,10,11,12)/i9-4 NC(=N)NCC1=CC([123I])=CC=C1 8 2 PDWUPXJEEYOOTR-IUAIQHPESA-N OFP 1257 C8H10AsNO5 275.092 55 -1.36 -1.99 97-44-9 106.86 0 acetarsol " -INDIGO-08151712092D 15 15 0 0 0 0 0 0 0 0999 V2000 0.3582 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -4.0370 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2457 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6571 -4.7515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 M END " f 6 1 1 0 0 1 2 NA 6 4 InChI=1S/C8H10AsNO5/c1-5(11)10-7-4-6(9(13,14)15)2-3-8(7)12/h2-4,12H,1H3,(H,10,11)(H2,13,14,15) CC(=O)NC1=CC(=CC=C1O)[As](O)(O)=O 9 ODFJOVXVLFUVNQ-UHFFFAOYSA-N 1258 C12H9N3O5 275.22 1928 1.9 -3.42 965-52-6 120.65 0 nifuroxazide nifur- " -INDIGO-08151712092D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.7613 -1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -2.3863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4756 -2.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6672 -1.9729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1304 -1.8808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7436 -3.1578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3814 -2.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8119 -2.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5745 -3.1578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3814 -3.2110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0957 -1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5262 -1.9729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0957 -1.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8119 -2.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5262 -1.1481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2404 -2.3863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8119 -0.7368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5241 -1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5241 -1.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2384 -0.7368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 M CHG 2 12 1 15 -1 M END " f 10 0 2 0 0 2 4 NA 8 2 InChI=1S/C12H9N3O5/c16-9-3-1-8(2-4-9)12(17)14-13-7-10-5-6-11(20-10)15(18)19/h1-7,16H,(H,14,17)/b13-7+ OC1=CC=C(C=C1)C(=O)N\N=C\C1=CC=C(O1)[N+]([O-])=O 15 YCWSUKQGVSGXJO-NTUHNPAUSA-N 1259 C9H7N5O3 233.187 70 0.61 -2.9 1789-26-0 120.97 0 furalazine nifur- " -INDIGO-08151712092D 17 18 0 0 0 0 0 0 0 0999 V2000 0.7595 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0450 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4739 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6694 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1577 -1.8813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7134 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3818 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6694 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8107 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5446 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0983 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3818 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5252 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0983 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5252 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2396 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8127 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 11 14 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 M CHG 2 13 1 16 -1 M END " f 7 0 2 0 0 0 3 NA 8 1 InChI=1S/C9H7N5O3/c10-9-11-5-6(12-13-9)1-2-7-3-4-8(17-7)14(15)16/h1-5H,(H2,10,11,13)/b2-1+ NC1=NN=C(\C=C\C2=CC=C(O2)[N+]([O-])=O)C=N1 13 RWOLIGKRDWLZSV-OWOJBTEDSA-N 1260 C11H22N3O3P 275.289 3784 2.22 -1 1661-29-6 61.42 0 meturedepa -tepa " -INDIGO-08151712092D 18 19 0 0 0 0 0 0 0 0999 V2000 0.2969 -2.3877 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.4157 -1.9740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2969 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0136 -2.7993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4177 -2.7993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4157 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8450 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4293 -3.5119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2491 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 -3.5119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1304 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2969 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8450 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5597 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4627 -2.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0460 -3.0128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0586 -2.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6700 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 M END " f 0 10 1 0 0 1 5 NA 6 1 InChI=1S/C11H22N3O3P/c1-6-17-9(15)12-18(16,13-7-10(13,2)3)14-8-11(14,4)5/h6-8H2,1-5H3,(H,12,15,16) CCOC(=O)NP(=O)(N1CC1(C)C)N1CC1(C)C 13 QTFKTBRIGWJQQL-UHFFFAOYSA-N 4699 C148H223N39O46 3284.639 4927 -4.84 782500-75-8 1379.3 albiglutide 2 -glutide " -INDIGO-08151712132D 234239 0 0 0 0 0 0 0 0999 V2000 71.5373 0.6866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 70.8228 0.2741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 69.3939 -0.5509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 67.2505 -0.9634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 65.1070 -0.5509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 62.9636 -0.9634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 60.8202 -0.5509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 58.6768 -0.9634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 56.5334 -0.5509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 54.3900 -0.9634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 52.2466 -0.5509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 50.1032 -0.9634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 47.9597 -0.5509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 45.8163 -0.9634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 43.6729 -0.5509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41.5295 -0.9634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39.3861 -0.5509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.2427 -0.9634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.0993 -0.5509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.9559 -0.9634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.8124 -0.5509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6690 -0.9634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5256 -0.5509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.3822 -0.9634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.2388 -0.5509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.0954 -0.9634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9520 -0.5509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.8085 -0.9634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6651 -0.5509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5217 -0.9634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3783 -0.5509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3783 -2.2009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 70.1083 -0.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 71.5373 -0.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 72.2518 -0.5509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 72.3380 0.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 73.1450 0.4411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 73.5575 -0.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 73.0054 -0.8865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 70.8228 -0.5509 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 70.1083 -1.7884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 67.9649 -0.5509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 68.6794 -0.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 67.9649 0.2741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 65.8215 -0.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 66.5360 0.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 65.8215 0.6866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 65.8215 1.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 66.5360 1.9241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 65.1070 1.9241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 66.5360 -0.5509 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 65.8215 -1.7884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 63.6781 -0.5509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 64.3926 -0.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 63.6781 0.2741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 61.5347 -0.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 62.9636 0.6866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 62.2492 -0.5509 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 61.5347 0.6866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 62.2492 0.2741 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 61.5347 -1.7884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 59.3913 -0.5509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.1057 -1.7884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.3913 -2.2009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.3913 -3.0259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.6768 -3.4384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.9623 -3.0259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.9623 -2.2009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.6768 -1.7884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.1057 -0.9634 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 59.3913 0.2741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 57.2479 -0.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.6768 0.6866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 57.9623 -0.5509 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 57.2479 0.6866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.9623 0.2741 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 57.2479 -1.7884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 55.1045 -0.5509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.8189 -1.7884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.1045 -2.2009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 55.8189 -0.9634 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 55.1045 0.2741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 52.9610 -0.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.6755 0.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.9610 0.6866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.2466 0.2741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 52.9610 1.5116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 53.6755 -0.5509 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 52.9610 -1.7884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 50.8176 -0.5509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.2466 -2.2009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.5321 -0.9634 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 50.8176 -2.2009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.5321 -1.7884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.8176 0.2741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48.6742 -0.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.3887 0.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.6742 0.6866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 49.3887 -0.5509 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 48.6742 -1.7884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46.5308 -0.5509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.2453 -1.7884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.5308 -2.2009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47.2453 -0.9634 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 46.5308 0.2741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44.3874 -0.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.1019 0.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.3874 0.6866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.6729 0.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.9584 0.6866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.9584 1.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.2440 1.9241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.6729 1.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.3874 1.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.1019 -0.5509 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 44.3874 -1.7884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42.2440 -0.5509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.5295 -1.7884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.9584 -1.7884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.9584 -0.9634 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 42.2440 -3.0259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.2440 -2.2009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.2440 0.2741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.1006 -0.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.8150 0.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.1006 0.6866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.1006 1.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.3861 1.9241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.8150 1.9241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.8150 -0.5509 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 40.1006 -1.7884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.9571 -0.5509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.6716 -0.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.9571 0.2741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.8137 -0.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.5282 0.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8137 0.6866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8137 1.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.5282 1.9241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.0993 1.9241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.5282 -0.5509 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.8137 -1.7884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.6703 -0.5509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3848 -1.7884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3848 -0.9634 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 33.6703 0.2741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.5269 -0.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2414 0.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2414 -0.5509 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 31.5269 -1.7884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.3835 -0.5509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8124 -3.0259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8124 -2.2009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0980 -1.7884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0980 -0.9634 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 31.5269 -4.2634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.5269 -3.4384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3835 0.2741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.2401 -0.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9546 0.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2401 0.6866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2401 1.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9546 1.9241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.5256 1.9241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.9546 -0.5509 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 27.2401 -1.7884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.0967 -0.5509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8111 -1.7884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0967 -2.2009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0967 -3.0259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3822 -3.4384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6677 -3.0259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6677 -2.2009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3822 -1.7884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8111 -0.9634 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.0967 0.2741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.9533 -0.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6677 0.2741 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 24.3822 0.6866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6677 -0.5509 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.9533 1.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9533 0.6866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9533 -1.7884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8098 -0.5509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5243 -1.7884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5243 -0.9634 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.2948 0.1165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6664 -0.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3809 0.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0954 0.6866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8490 0.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4011 0.9641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.9886 1.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1816 1.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6296 2.1201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8845 2.9048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6915 3.0763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2435 2.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3809 -0.5509 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.6664 -1.7884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5230 -0.5509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8085 -1.7884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2375 -1.7884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2375 -0.9634 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.5230 -3.0259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5230 -2.2009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5230 0.2741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3796 -0.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8085 0.6866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0941 -0.5509 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.3796 0.6866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0941 0.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3796 -1.7884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2362 -0.5509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6651 -3.0259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6651 -2.2009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9507 -1.7884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9507 -0.9634 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.3796 -4.2634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.3796 -3.4384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2362 0.2741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0928 -0.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8073 -0.5509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0928 -1.7884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6638 -1.7884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9494 -0.5509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2349 -0.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5204 -0.5509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8060 -0.9634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0915 -0.5509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3770 -0.9634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0915 0.2741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6638 -0.9634 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9494 -2.2009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 33 3 1 0 0 0 0 42 4 1 0 0 0 0 45 5 1 0 0 0 0 53 6 1 0 0 0 0 56 7 1 0 0 0 0 62 8 1 0 0 0 0 72 9 1 0 0 0 0 78 10 1 0 0 0 0 83 11 1 0 0 0 0 90 12 1 0 0 0 0 96 13 1 0 0 0 0 101 14 1 0 0 0 0 106 15 1 0 0 0 0 117 16 1 0 0 0 0 124 17 1 0 0 0 0 132 18 1 0 0 0 0 135 19 1 0 0 0 0 143 20 1 0 0 0 0 147 21 1 0 0 0 0 151 22 1 0 0 0 0 159 23 1 0 0 0 0 167 24 1 0 0 0 0 177 25 1 0 0 0 0 184 26 1 0 0 0 0 188 27 1 0 0 0 0 201 28 1 0 0 0 0 208 29 1 0 0 0 0 214 30 1 0 0 0 0 222 31 1 0 0 0 0 225 32 1 0 0 0 0 40 2 1 1 0 0 0 40 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 35 39 1 0 0 0 0 40 33 1 0 0 0 0 33 41 2 0 0 0 0 3 43 1 0 0 0 0 43 42 1 0 0 0 0 42 44 2 0 0 0 0 51 4 1 6 0 0 0 51 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 2 0 0 0 0 51 45 1 0 0 0 0 45 52 2 0 0 0 0 5 54 1 0 0 0 0 54 53 1 0 0 0 0 53 55 2 0 0 0 0 59 60 1 0 0 0 0 60 57 1 1 0 0 0 60 58 1 0 0 0 0 58 6 1 6 0 0 0 58 56 1 0 0 0 0 56 61 2 0 0 0 0 70 7 1 1 0 0 0 70 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 65 66 1 0 0 0 0 66 67 2 0 0 0 0 67 68 1 0 0 0 0 68 69 2 0 0 0 0 64 69 1 0 0 0 0 70 62 1 0 0 0 0 62 71 2 0 0 0 0 75 76 1 0 0 0 0 76 73 1 1 0 0 0 76 74 1 0 0 0 0 74 8 1 6 0 0 0 74 72 1 0 0 0 0 72 77 2 0 0 0 0 81 9 1 1 0 0 0 81 79 1 0 0 0 0 79 80 1 0 0 0 0 81 78 1 0 0 0 0 78 82 2 0 0 0 0 88 10 1 6 0 0 0 88 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 85 87 2 0 0 0 0 88 83 1 0 0 0 0 83 89 2 0 0 0 0 93 94 1 0 0 0 0 94 91 1 0 0 0 0 94 92 1 0 0 0 0 92 11 1 1 0 0 0 92 90 1 0 0 0 0 90 95 2 0 0 0 0 99 12 1 6 0 0 0 99 97 1 0 0 0 0 97 98 1 0 0 0 0 99 96 1 0 0 0 0 96100 2 0 0 0 0 104 13 1 1 0 0 0 104102 1 0 0 0 0 102103 1 0 0 0 0 104101 1 0 0 0 0 101105 2 0 0 0 0 115 14 1 6 0 0 0 115107 1 0 0 0 0 107108 1 0 0 0 0 108109 2 0 0 0 0 109110 1 0 0 0 0 110111 2 0 0 0 0 111112 1 0 0 0 0 111113 1 0 0 0 0 113114 2 0 0 0 0 108114 1 0 0 0 0 115106 1 0 0 0 0 106116 2 0 0 0 0 121122 1 0 0 0 0 122118 1 0 0 0 0 122119 1 0 0 0 0 119120 1 0 0 0 0 120 15 1 1 0 0 0 120117 1 0 0 0 0 117123 2 0 0 0 0 130 16 1 6 0 0 0 130125 1 0 0 0 0 125126 1 0 0 0 0 126127 1 0 0 0 0 127128 1 0 0 0 0 127129 2 0 0 0 0 130124 1 0 0 0 0 124131 2 0 0 0 0 17133 1 0 0 0 0 133132 1 0 0 0 0 132134 2 0 0 0 0 141 18 1 6 0 0 0 141136 1 0 0 0 0 136137 1 0 0 0 0 137138 1 0 0 0 0 138139 1 0 0 0 0 138140 2 0 0 0 0 141135 1 0 0 0 0 135142 2 0 0 0 0 144145 1 0 0 0 0 145 19 1 1 0 0 0 145143 1 0 0 0 0 143146 2 0 0 0 0 148149 1 0 0 0 0 149 20 1 6 0 0 0 149147 1 0 0 0 0 147150 2 0 0 0 0 156157 1 0 0 0 0 157152 1 0 0 0 0 152153 1 0 0 0 0 153154 1 0 0 0 0 154155 1 0 0 0 0 155 21 1 1 0 0 0 155151 1 0 0 0 0 151158 2 0 0 0 0 165 22 1 6 0 0 0 165160 1 0 0 0 0 160161 1 0 0 0 0 161162 1 0 0 0 0 162163 1 0 0 0 0 162164 2 0 0 0 0 165159 1 0 0 0 0 159166 2 0 0 0 0 175 23 1 1 0 0 0 175168 1 0 0 0 0 168169 1 0 0 0 0 169170 2 0 0 0 0 170171 1 0 0 0 0 171172 2 0 0 0 0 172173 1 0 0 0 0 173174 2 0 0 0 0 169174 1 0 0 0 0 175167 1 0 0 0 0 167176 2 0 0 0 0 181182 1 0 0 0 0 182178 1 0 0 0 0 178179 1 6 0 0 0 178180 1 0 0 0 0 180 24 1 6 0 0 0 180177 1 0 0 0 0 177183 2 0 0 0 0 185186 1 0 0 0 0 186 25 1 1 0 0 0 186184 1 0 0 0 0 184187 2 0 0 0 0 199 26 1 6 0 0 0 199189 1 0 0 0 0 189190 1 0 0 0 0 190191 2 0 0 0 0 191192 1 0 0 0 0 192193 1 0 0 0 0 193194 2 0 0 0 0 190194 1 0 0 0 0 194195 1 0 0 0 0 195196 2 0 0 0 0 196197 1 0 0 0 0 197198 2 0 0 0 0 193198 1 0 0 0 0 199188 1 0 0 0 0 188200 2 0 0 0 0 205206 1 0 0 0 0 206202 1 0 0 0 0 206203 1 0 0 0 0 203204 1 0 0 0 0 204 27 1 1 0 0 0 204201 1 0 0 0 0 201207 2 0 0 0 0 211212 1 0 0 0 0 212209 1 0 0 0 0 212210 1 0 0 0 0 210 28 1 6 0 0 0 210208 1 0 0 0 0 208213 2 0 0 0 0 219220 1 0 0 0 0 220215 1 0 0 0 0 215216 1 0 0 0 0 216217 1 0 0 0 0 217218 1 0 0 0 0 218 29 1 1 0 0 0 218214 1 0 0 0 0 214221 2 0 0 0 0 30223 1 0 0 0 0 223222 1 0 0 0 0 222224 2 0 0 0 0 233 31 1 6 0 0 0 233226 1 0 0 0 0 226227 1 0 0 0 0 227228 1 0 0 0 0 228229 1 0 0 0 0 229230 1 0 0 0 0 230231 1 0 0 0 0 230232 2 0 0 0 0 233225 1 0 0 0 0 225234 2 0 0 0 0 M END " A long-acting glucagon-like peptide-1 (GLP-1) receptor agonist, with antihyperglycemic activity. Albiglutide is composed of a GLP-1 (7-36) dimer fused to recombinant human albumin. Upon subcutaneous administration, this agent has a half-life of 4-7 days and resists degradation by dipeptidyl peptidase-4 (DPP-4). f 29 83 36 0 0 36 108 NA 85 49 InChI=1S/C148H223N39O46/c1-16-76(10)119(144(229)165-79(13)124(209)173-103(59-85-62-157-90-35-24-23-34-88(85)90)134(219)175-99(55-73(4)5)135(220)184-117(74(6)7)142(227)172-91(36-25-27-51-149)126(211)159-66-111(197)168-97(147(232)233)38-29-53-156-148(153)154)186-136(221)101(56-82-30-19-17-20-31-82)176-131(216)96(46-50-115(203)204)171-130(215)92(37-26-28-52-150)169-123(208)78(12)163-122(207)77(11)164-129(214)95(43-47-108(152)194)167-110(196)65-160-128(213)94(45-49-114(201)202)170-132(217)98(54-72(2)3)174-133(218)100(58-84-39-41-87(193)42-40-84)177-139(224)105(68-188)180-141(226)107(70-190)181-143(228)118(75(8)9)185-138(223)104(61-116(205)206)178-140(225)106(69-189)182-146(231)121(81(15)192)187-137(222)102(57-83-32-21-18-22-33-83)179-145(230)120(80(14)191)183-112(198)67-161-127(212)93(44-48-113(199)200)166-109(195)64-158-125(210)89(151)60-86-63-155-71-162-86/h17-24,30-35,39-42,62-63,71-81,89,91-107,117-121,157,188-193H,16,25-29,36-38,43-61,64-70,149-151H2,1-15H3,(H2,152,194)(H,155,162)(H,158,210)(H,159,211)(H,160,213)(H,161,212)(H,163,207)(H,164,214)(H,165,229)(H,166,195)(H,167,196)(H,168,197)(H,169,208)(H,170,217)(H,171,215)(H,172,227)(H,173,209)(H,174,218)(H,175,219)(H,176,216)(H,177,224)(H,178,225)(H,179,230)(H,180,226)(H,181,228)(H,182,231)(H,183,198)(H,184,220)(H,185,223)(H,186,221)(H,187,222)(H,199,200)(H,201,202)(H,203,204)(H,205,206)(H,232,233)(H4,153,154,156)/t76-,77-,78-,79-,80+,81+,89-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,117-,118-,119-,120-,121-/m0/s1 CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H](N)CC1=CNC=N1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(O)=O 99 1 OGWAVGNOAMXIIM-VTAHJYCESA-N 1261 C16H21NO3 275.348 1379 1.43 -1.69 87-00-3 49.77 0 homatropine 2 -trop- " -INDIGO-08151712092D 20 22 0 0 0 0 0 0 0 0999 V2000 -0.2619 -2.3855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4521 -1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9759 -1.9722 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1662 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4521 -1.1477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4915 -2.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1600 -1.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1662 -3.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8802 -1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3160 -2.6167 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9047 -0.8102 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8802 -1.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5962 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9047 -1.7636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8315 -1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6453 -1.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5962 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3082 -1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3103 -1.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3082 -1.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 2 1 0 0 0 0 2 5 2 0 0 0 0 3 1 1 1 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 10 6 1 1 0 0 0 11 7 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 14 1 6 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 17 20 2 0 0 0 0 18 20 1 0 0 0 0 M END " minor descriptor (75-86); was see under BELLADONNA 1963-68 search TROPANES 1969-74 & BELLADONNA 1966-68; on line & INDEX MEDICUS search TROPANES (75-86); RN given refers to endo-(+-)isomer t 6 9 1 0 0 1 4 NA 4 1 InChI=1S/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3/t12-,13+,14+,15? CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(O)C1=CC=CC=C1 17 2 ZTVIKZXZYLEVOL-MCOXGKPRSA-N OFP 1262 C10H13NO4S2 275.34 1777 0.48 -2.61 1084-65-7 94.3 0 meticrane " -INDIGO-08151712092D 17 18 0 0 0 0 0 0 0 0999 V2000 1.9569 -0.8147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4267 -1.4472 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8945 -0.8147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7123 -1.8627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1391 -1.8627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7123 -2.6938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1391 -2.6938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.1093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4267 -3.1093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7123 -1.8627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7123 -2.6938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4267 -1.4513 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4267 -3.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1411 -1.8627 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8382 -0.7369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0132 -0.7369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 13 17 2 0 0 0 0 M END " f 6 4 0 0 0 0 1 NA 5 1 InChI=1S/C10H13NO4S2/c1-7-5-8-3-2-4-16(12,13)10(8)6-9(7)17(11,14)15/h5-6H,2-4H2,1H3,(H2,11,14,15) CC1=C(C=C2C(CCCS2(=O)=O)=C1)S(N)(=O)=O 14 FNQQBFNIYODEMB-UHFFFAOYSA-N 1263 C15H21N3O2 275.352 2159 2.06 -2.44 57-47-6 44.81 0 physostigmine 5 -stigmine " -INDIGO-08151712092D 21 23 0 0 0 0 0 0 0 0999 V2000 1.6377 -3.5948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8506 -2.7985 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4217 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8506 -1.9735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5671 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4217 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2907 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1382 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2795 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2795 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2907 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0052 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1382 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8630 -1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0052 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7196 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4341 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1485 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4341 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8630 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8506 -1.1485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 21 1 6 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 M END " A cholinesterase inhibitor that is rapidly absorbed through membranes. It can be applied topically to the conjunctiva. It also can cross the blood-brain barrier and is used when central nervous system effects are desired, as in the treatment of severe anticholinergic toxicity. f 6 8 1 0 0 1 2 NA 5 1 InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1 CNC(=O)OC1=CC=C2N(C)[C@H]3N(C)CC[C@@]3(C)C2=C1 17 5 PIJVFDBKTWXHHD-HIFRSBDPSA-N 1264 C17H25NO2 275.392 3822 4.3 -3.37 3670-68-6 29.54 0 propipocaine -caine " -INDIGO-08151712092D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.7144 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2887 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2887 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 M END " f 6 10 1 0 0 1 7 NA 3 0 InChI=1S/C17H25NO2/c1-2-14-20-16-8-6-15(7-9-16)17(19)10-13-18-11-4-3-5-12-18/h6-9H,2-5,10-14H2,1H3 CCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1 11 STHAHFPLLHRRRO-UHFFFAOYSA-N 1291 C15H19NS2 277.44 3206 3.96 -3.61 441-61-2 3.24 0 ethylmethylthiambutene " -INDIGO-08151712092D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.0121 -2.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8135 -2.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4238 -3.2518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4238 -1.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2272 -3.2518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1961 -3.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0822 -3.9360 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1961 -1.5557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0822 -1.1685 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0528 -3.2518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8135 -3.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1961 -4.3231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4238 -4.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1961 -0.7240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4238 -0.4843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4645 -3.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4645 -2.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0528 -4.6816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 5 2 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 12 13 2 0 0 0 0 14 15 2 0 0 0 0 16 18 1 0 0 0 0 M END " t 8 5 2 0 0 0 5 NA 1 0 InChI=1S/C15H19NS2/c1-4-16(3)12(2)11-13(14-7-5-9-17-14)15-8-6-10-18-15/h5-12H,4H2,1-3H3 CCN(C)C(C)C=C(C1=CC=CS1)C1=CC=CS1 11 MORSAEFGQPDBKM-UHFFFAOYSA-N 1281 C9H7N7O2S 277.26 269 0.51 -2.41 446-86-6 115.42 0 azathioprine 30 " -INDIGO-08151712092D 19 21 0 0 0 0 0 0 0 0999 V2000 -0.4125 -3.8303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 -4.2428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 -5.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -5.4804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -5.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -4.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0865 -5.3228 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5715 -4.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0866 -3.9880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -3.0053 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 -2.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2132 -1.7724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0202 -1.6008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4327 -2.3153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8807 -2.9284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6001 -1.2203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1845 -1.4753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7717 -0.4134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0522 -3.7353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 1 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 15 19 1 0 0 0 0 M CHG 2 16 1 17 -1 M END " Azathioprine is an inactive pro-drug of 6-mercaptopurine (6-MP), which acts as a purine antagonist but requires cellular uptake and intracellular anabolism to thioguanine nucleotides (TGNs) for immunosuppression. TGNs and other metabolites (e.g. 6-methylmercaptopurine ribonucleotides) inhibit de novo purine synthesis and purine nucleotide interconversions. The TGNs are also incorporated into nucleic acids and this contributes to the immunosuppressive effects of the medicinal product. Other potential mechanisms of azathioprine include the inhibition of many pathways in nucleic acid biosynthesis, hence preventing proliferation and activity of cells involved in the immune response (B and T lymphocytes). Because of these mechanisms, the therapeutic effect of azathioprine may be evident only after several weeks or months of treatment. Unlike 6-MP, the activity of the azathioprine metabolite 1-methyl-4-nitro-5-thioimidazole has not been clearly determined. However, compared with 6-MP it appears to modify the activity of azathioprine in several systems. According to the Fourth Annual Report on Carcinogens (NTP 85-002, 1985), this substance has been listed as a known carcinogen. (Merck Index, 11th ed) f 8 1 0 0 0 0 3 NA 9 1 InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13) CN1C=NC(=C1SC1=NC=NC2=C1NC=N2)[N+]([O-])=O 16 22 LMEKQMALGUDUQG-UHFFFAOYSA-N OFP 1265 C20H21N 275.395 751 4.96 -4.6 303-53-7 3.24 1 cyclobenzaprine 270 " -INDIGO-08151712092D 21 23 0 0 0 0 0 0 0 0999 V2000 -0.3603 -3.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -3.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -2.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -3.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3521 -2.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -3.9940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3521 -1.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0645 -2.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -2.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -3.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -4.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0645 -1.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7769 -2.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7759 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -2.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7769 -1.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -1.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 2 0 0 0 0 14 17 2 0 0 0 0 15 20 1 0 0 0 0 16 20 2 0 0 0 0 18 21 2 0 0 0 0 19 21 1 0 0 0 0 M END " structurally related to tricyclic antidepressants relieves skeletal muscle spasm of local origin without interfering with muscle function, it is ineffective in muscle spasm due to central nervous system disease f 12 4 4 0 0 0 3 NA 1 0 InChI=1S/C20H21N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-14H,7,15H2,1-2H3 CN(C)CCC=C1C2=CC=CC=C2C=CC2=C1C=CC=C2 18 232 JURKNVYFZMSNLP-UHFFFAOYSA-N OFP 1266 C16H25N3O 275.396 2299 2.17 -2.02 15686-91-6 36.44 0 propiram " -INDIGO-08151712092D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.7855 -2.7158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0702 -2.3039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7846 -3.5413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6443 -2.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0711 -1.4784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4991 -1.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2136 -2.7163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -3.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0702 -3.9538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3578 -2.3034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7856 -1.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5001 -4.7806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0711 -4.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3577 -1.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0723 -2.7159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7856 -5.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0723 -1.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7866 -2.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7868 -1.4784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 13 17 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 19 20 1 0 0 0 0 M END " t 5 10 1 0 0 1 5 NA 4 0 InChI=1S/C16H25N3O/c1-3-16(20)19(15-9-5-6-10-17-15)14(2)13-18-11-7-4-8-12-18/h5-6,9-10,14H,3-4,7-8,11-13H2,1-2H3 CCC(=O)N(C(C)CN1CCCCC1)C1=CC=CC=N1 12 ZBAFFZBKCMWUHM-UHFFFAOYSA-N 1267 C15H17NS2 275.43 253 3.94 -3.35 5169-78-8 3.24 0 tipepidine " -INDIGO-08151712092D 18 20 0 0 0 0 0 0 0 0999 V2000 -0.4033 -2.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3112 -3.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1178 -3.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4033 -2.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -2.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3112 -4.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3859 -4.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7728 -2.7453 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0584 -1.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2784 -1.5088 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 -3.2509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -4.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2171 -4.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4545 -3.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7902 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0409 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4545 -2.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 -4.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 12 18 1 0 0 0 0 13 14 2 0 0 0 0 15 16 2 0 0 0 0 M END " f 8 5 2 0 0 0 2 NA 1 0 InChI=1S/C15H17NS2/c1-16-8-2-5-12(11-16)15(13-6-3-9-17-13)14-7-4-10-18-14/h3-4,6-7,9-10H,2,5,8,11H2,1H3 CN1CCCC(C1)=C(C1=CC=CS1)C1=CC=CS1 15 JWIXXNLOKOAAQT-UHFFFAOYSA-N 1268 C11H11F3N2O3 276.215 1223 3.34 -4.69 13311-84-7 74.92 0 flutamide 3 -lutamide " -INDIGO-08151712092D 19 19 0 0 0 0 0 0 0 0999 V2000 1.4269 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -2.3870 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8404 -1.2590 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0154 -1.2590 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -5.6870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 M CHG 2 8 1 11 -1 M END " Flutamide is an acetanilid, nonsteroidal, orally active antiandrogen. It exerts its antiandrogenic action by inhibiting androgen uptake and/or by inhibiting nuclear binding of androgen in target tissues or both. f 6 4 1 0 3 1 4 NA 5 1 InChI=1S/C11H11F3N2O3/c1-6(2)10(17)15-7-3-4-9(16(18)19)8(5-7)11(12,13)14/h3-6H,1-2H3,(H,15,17) CC(C)C(=O)NC1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F 9 3 MKXKFYHWDHIYRV-UHFFFAOYSA-N OFP 1269 C14H16N2O4 276.292 2156 0.61 -3.24 56611-65-5 87.99 0 oxagrelate -grel- " -INDIGO-08151712092D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.7144 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -3.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -3.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8537 -1.9775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4268 -1.9775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -0.7390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -3.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -4.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8537 -2.8087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -1.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -4.4607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8558 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 2 0 0 0 0 8 10 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 M END " f 6 5 3 0 0 3 4 NA 6 2 InChI=1S/C14H16N2O4/c1-4-20-14(19)11-7(2)5-9-10(6-17)15-16-13(18)12(9)8(11)3/h5,17H,4,6H2,1-3H3,(H,16,18) CCOC(=O)C1=C(C)C2=C(C=C1C)C(CO)=NNC2=O 14 DUQOOLBWGUKRAJ-UHFFFAOYSA-N 1270 C13H12N2O3S 276.31 3558 1.76 -3.31 127-71-9 89.26 0 sulfabenzamide sulfa- " -INDIGO-08151712092D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.3582 -1.5620 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7718 -0.8455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0532 -0.8455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 17 19 1 0 0 0 0 M END " f 12 0 1 0 0 1 2 NA 5 2 InChI=1S/C13H12N2O3S/c14-11-6-8-12(9-7-11)19(17,18)15-13(16)10-4-2-1-3-5-10/h1-9H,14H2,(H,15,16) NC1=CC=C(C=C1)S(=O)(=O)NC(=O)C1=CC=CC=C1 17 PBCZLFBEBARBBI-UHFFFAOYSA-N OFM 1272 C17H24O3 276.376 747 4.64 -3.44 456-59-7 46.53 0 cyclandelate -verine " -INDIGO-08151712092D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.3585 -3.1013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -2.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -2.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -3.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -1.8641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -1.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -3.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -3.9268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -2.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -1.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -2.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -3.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -1.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -3.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -1.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -2.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -1.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2008 -0.7358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3758 -0.7358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 M END " A direct-acting SMOOTH MUSCLE relaxant used to dilate BLOOD VESSELS. f 6 10 1 0 0 1 4 NA 3 1 InChI=1S/C17H24O3/c1-12-9-14(11-17(2,3)10-12)20-16(19)15(18)13-7-5-4-6-8-13/h4-8,12,14-15,18H,9-11H2,1-3H3 CC1CC(CC(C)(C)C1)OC(=O)C(O)C1=CC=CC=C1 12 WZHCOOQXZCIUNC-UHFFFAOYSA-N 1273 C16H24N2O2 276.38 3588 1.46 -2.39 83-81-8 40.62 0 tetraethylphthalamide " -INDIGO-08151712092D 20 20 0 0 0 0 0 0 0 0999 V2000 0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.6235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 11 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 M END " f 6 8 2 0 0 2 6 NA 4 0 InChI=1S/C16H24N2O2/c1-5-17(6-2)15(19)13-11-9-10-12-14(13)16(20)18(7-3)8-4/h9-12H,5-8H2,1-4H3 CCN(CC)C(=O)C1=C(C=CC=C1)C(=O)N(CC)CC 10 OPTBBAGXQYOFTL-UHFFFAOYSA-N 1274 C16H24N2O2 276.38 1830 2.37 -2.77 7416-34-4 45.33 0 molindone 3 " -INDIGO-08151712092D 20 22 0 0 0 0 0 0 0 0999 V2000 1.7871 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -2.3869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 12 7 1 0 0 0 0 10 13 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 20 1 0 0 0 0 M END " An indole derivative effective in schizophrenia and other psychoses and possibly useful in the treatment of the aggressive type of undersocialized conduct disorder. Molindone has much lower affinity for D2 receptors than most antipsychotic agents and has a relatively low affinity for D1 receptors. It has only low to moderate affinity for cholinergic and alpha-adrenergic receptors. Some electrophysiologic data from animals indicate that molindone has certain characteristics that resemble those of CLOZAPINE. (From AMA Drug Evaluations Annual, 1994, p283) t 4 11 1 0 0 1 3 NA 4 1 InChI=1S/C16H24N2O2/c1-3-13-11(2)17-14-5-4-12(16(19)15(13)14)10-18-6-8-20-9-7-18/h12,17H,3-10H2,1-2H3 CCC1=C(C)NC2=C1C(=O)C(CN1CCOCC1)CC2 14 1 KLPWJLBORRMFGK-UHFFFAOYSA-N OFP 1275 C19H20N2 276.383 1643 4.01 -3.88 524-81-2 8.17 0 mebhydrolin " -INDIGO-08151712092D 21 24 0 0 0 0 0 0 0 0999 V2000 -0.3562 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7831 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7831 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -4.4485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 M END " see also record for mebhydroline, RN: 524-81-2 f 14 5 0 0 0 0 2 NA 2 0 InChI=1S/C19H20N2/c1-20-12-11-19-17(14-20)16-9-5-6-10-18(16)21(19)13-15-7-3-2-4-8-15/h2-10H,11-14H2,1H3 CN1CCC2=C(C1)C1=C(C=CC=C1)N2CC1=CC=CC=C1 20 FQQIIPAOSKSOJM-UHFFFAOYSA-N 1276 C24H36O4 388.548 3034 6.1 -5.44 19793-20-5 52.6 1 bolandiol dipropionate bol- " -INDIGO-08151712092D 32 35 0 0 0 0 0 0 0 0999 V2000 1.4252 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -1.9781 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4252 -2.8095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7126 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -1.5624 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7126 -3.2252 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8525 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.8095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7126 -4.0566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -3.2252 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -4.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -4.0566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -4.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1378 -3.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1378 -4.0566 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8525 -4.4702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -2.3999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.6347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -3.6347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -2.3999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5674 -4.0585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2814 -4.4718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5683 -3.2335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9963 -4.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8523 -0.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8523 0.5003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5668 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2812 -0.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 23 1 6 0 0 0 4 8 1 0 0 0 0 5 9 1 1 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 21 1 1 0 0 0 7 10 1 0 0 0 0 11 8 1 0 0 0 0 13 11 1 0 0 0 0 11 22 1 6 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 24 1 1 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 19 17 1 0 0 0 0 19 18 1 0 0 0 0 19 20 1 1 0 0 0 20 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 9 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 M END " anabolic steroid with androgenic, estrogenic, and progestational activities f 0 20 4 0 0 2 6 NA 4 0 InChI=1S/C24H36O4/c1-4-22(25)27-16-7-9-17-15(14-16)6-8-19-18(17)12-13-24(3)20(19)10-11-21(24)28-23(26)5-2/h14,16-21H,4-13H2,1-3H3/t16-,17-,18+,19+,20-,21-,24-/m0/s1 CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@H](CC[C@@H]4[C@H]3CC[C@]12C)OC(=O)CC 24 JFAXVZXNIGIDDA-KDWXAGHCSA-N 1277 C17H28N2O 276.424 1097 3.32 -3.16 36637-18-0 32.34 0 etidocaine -caine " -INDIGO-08151712092D 20 20 0 0 0 0 0 0 0 0999 V2000 0.0000 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 2 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 11 17 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 18 20 1 0 0 0 0 M END " A local anesthetic with rapid onset and long action, similar to BUPIVACAINE. t 6 10 1 0 0 1 7 NA 3 1 InChI=1S/C17H28N2O/c1-6-12-19(8-3)15(7-2)17(20)18-16-13(4)10-9-11-14(16)5/h9-11,15H,6-8,12H2,1-5H3,(H,18,20) CCCN(CC)C(CC)C(=O)NC1=C(C)C=CC=C1C 8 VTUSIVBDOCDNHS-UHFFFAOYSA-N OFM 1278 C10H13ClN2O3S 276.74 622 2.35 -3.25 94-20-2 75.27 0 chlorpropamide gli- " -INDIGO-08151712092D 17 17 0 0 0 0 0 0 0 0999 V2000 -0.7149 -1.5630 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3032 -0.8460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1287 -0.8460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5745 -3.2140 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5745 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 11 14 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 M END " A sulfonylurea hypoglycemic agent used in the treatment of non-insulin-dependent diabetes mellitus not responding to dietary modification. (From Martindale, The Extra Pharmacopoeia, 30th ed, p277) f 6 3 1 0 1 1 3 NA 5 2 InChI=1S/C10H13ClN2O3S/c1-2-7-12-10(14)13-17(15,16)9-5-3-8(11)4-6-9/h3-6H,2,7H2,1H3,(H2,12,13,14) CCCNC(=O)NS(=O)(=O)C1=CC=C(Cl)C=C1 12 RKWGIWYCVPQPMF-UHFFFAOYSA-N OFM 1279 C6H17NO7P2 277.15 3377 -2.74 -1.31 79778-41-9 161.31 1 neridronic acid -dronic acid " -INDIGO-08151712092D 16 15 0 0 0 0 0 0 0 0999 V2000 -1.4319 -1.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 -1.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1468 -1.4524 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.4319 -2.6896 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 -2.2779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7330 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8617 -1.8641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5585 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2574 -2.6896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 -3.1034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8436 -3.4045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7129 -1.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -1.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -1.8641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 2 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 6 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 M END " used for therapy of Paget's disease of bone & malignant hypercalcaemia f 0 6 0 0 0 0 7 NA 8 6 InChI=1S/C6H17NO7P2/c7-5-3-1-2-4-6(8,15(9,10)11)16(12,13)14/h8H,1-5,7H2,(H2,9,10,11)(H2,12,13,14) NCCCCCC(O)(P(O)(O)=O)P(O)(O)=O 2 PUUSSSIBPPTKTP-UHFFFAOYSA-N 1329 C18H16O3 280.323 1477 3.92 -4.8 35212-22-7 35.53 0 ipriflavone " -INDIGO-08151712092D 21 23 0 0 0 0 0 0 0 0999 V2000 0.7124 -3.2243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -2.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -1.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -1.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -2.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -3.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8538 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -1.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8538 -3.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5682 -2.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -0.7390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5682 -3.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -1.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5703 -0.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -1.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 10 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 M END " f 12 3 3 0 0 1 3 NA 3 0 InChI=1S/C18H16O3/c1-12(2)21-14-8-9-15-17(10-14)20-11-16(18(15)19)13-6-4-3-5-7-13/h3-12H,1-2H3 CC(C)OC1=CC=C2C(=O)C(=COC2=C1)C1=CC=CC=C1 18 SFBODOKJTYAUCM-UHFFFAOYSA-N 1282 C14H15NO5 277.276 3750 0.76 -1.92 15687-22-6 79.23 0 folescutol " -INDIGO-08151712092D 20 22 0 0 0 0 0 0 0 0999 V2000 0.3542 -3.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -2.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -3.6357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0666 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -4.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 -3.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0666 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 -4.8742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -3.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 -0.7390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -4.4607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -2.3952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -0.7390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 14 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 18 20 1 0 0 0 0 M END " capillary therapeutic agent; vascular protector; structure f 6 5 3 0 0 1 2 NA 6 2 InChI=1S/C14H15NO5/c16-11-6-10-9(8-15-1-3-19-4-2-15)5-14(18)20-13(10)7-12(11)17/h5-7,16-17H,1-4,8H2 OC1=C(O)C=C2C(CN3CCOCC3)=CC(=O)OC2=C1 16 FZRNEERXGKQYPH-UHFFFAOYSA-N 1283 C12H15N5O3 277.284 1019 -1.78 -1.63 142217-69-4 125.76 0 entecavir 28 -cavir " -INDIGO-08151712092D 22 24 0 0 1 0 0 0 0 0999 V2000 -2.5172 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8028 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0883 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3738 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3738 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4108 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8957 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4108 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6657 0.0709 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1808 -0.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6657 -1.2640 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4108 -2.0486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4504 -1.0091 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1178 -1.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4504 -0.1841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1178 0.3009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0883 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0883 3.1729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8028 1.9354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1593 0.0709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8715 -1.1584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1648 -0.5966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 9 8 1 6 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 1 0 0 0 11 13 1 0 0 0 0 13 14 1 6 0 0 0 13 15 1 0 0 0 0 9 15 1 0 0 0 0 15 16 2 0 0 0 0 5 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 2 19 1 0 0 0 0 9 20 1 1 0 0 0 14 21 1 0 0 0 0 13 22 1 1 0 0 0 M END " Entecavir, a guanosine nucleoside analogue with activity against HBV reverse transcriptase, is efficiently phosphorylated to the active triphosphate form, which has an intracellular half-life of 15 hours. By competing with the natural substrate deoxyguanosine triphosphate, entecavir triphosphate functionally inhibits all three activities of the HBV reverse transcriptase: (1) base priming, (2) reverse transcription of the negative strand from the pregenomic messenger RNA, and (3) synthesis of the positive strand of HBV DNA. Entecavir triphosphate is a weak inhibitor of cellular DNA polymerases alpha, beta, and delta and mitochondrial DNA polymerase gamma with Ki values ranging from 18 to > 160 microM. f 3 5 4 0 0 2 2 NA 8 4 InChI=1S/C12H15N5O3/c1-5-6(3-18)8(19)2-7(5)17-4-14-9-10(17)15-12(13)16-11(9)20/h4,6-8,18-19H,1-3H2,(H3,13,15,16,20)/t6-,7-,8-/m0/s1 NC1=NC2=C(N=CN2[C@H]2C[C@H](O)[C@@H](CO)C2=C)C(=O)N1 16 15 QDGZDCVAUDNJFG-FXQIFTODSA-N OFP 1285 C18H17N2O 277.346 996 -1.06 -5.71 58337-35-2 39.9 0 elliptinium " -INDIGO-08151712092D 21 24 0 0 0 0 0 0 0 0999 V2000 -0.7145 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 16 20 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 M CHG 1 14 1 M END " synthetic ellipticine deriv; RN given refers to parent cpd; structure given in first source f 15 3 0 0 0 0 0 NA 3 2 InChI=1S/C18H16N2O/c1-10-15-9-20(3)7-6-13(15)11(2)18-17(10)14-8-12(21)4-5-16(14)19-18/h4-9,21H,1-3H3/p+1 CC1=C2C=C[N+](C)=CC2=C(C)C2=C1NC1=CC=C(O)C=C21 20 YZQRAQOSAPWELU-UHFFFAOYSA-O 1286 C16H23NO3 277.364 51 3.12 -2.96 305-13-5 38.77 0 acetamidoeugenol " -INDIGO-08151712092D 20 20 0 0 0 0 0 0 0 0999 V2000 -0.3562 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9306 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9306 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 M END " f 6 7 3 0 0 1 8 NA 4 0 InChI=1S/C16H23NO3/c1-5-8-13-9-10-14(15(11-13)19-4)20-12-16(18)17(6-2)7-3/h5,9-11H,1,6-8,12H2,2-4H3 CCN(CC)C(=O)COC1=C(OC)C=C(CC=C)C=C1 9 AXNKGLDCLYLVLQ-UHFFFAOYSA-N 1288 C17H27NO2 277.408 2813 3.27 -3.08 93413-69-5 32.7 0 venlafaxine 378 " -INDIGO-08151712092D 20 21 0 0 0 0 0 0 0 0999 V2000 -2.6813 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3957 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3957 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6813 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9668 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9668 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1102 -5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1102 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2523 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2523 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5378 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1766 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8911 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1766 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2523 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9668 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9668 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5378 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5378 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5378 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 9 6 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 17 10 1 0 0 0 0 10 18 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 15 19 1 0 0 0 0 10 20 1 0 0 0 0 M END " A cyclohexanol and phenylethylamine derivative that functions as a SEROTONIN AND NORADRENALINE REUPTAKE INHIBITOR (SNRI) and is used as an ANTIDEPRESSIVE AGENT. t 6 11 0 0 0 0 5 NA 3 1 InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1 10 192 PNVNVHUZROJLTJ-UHFFFAOYSA-N OFP 5227 5323 2055491-00-2 tagraxofusp 1 Tagraxofusp-erzs is a CD123-directed cytotoxin composed of recombinant human interleukin-3 (IL-3) and truncated diphtheria toxin (DT) fusion protein that inhibits protein synthesis and causes cell death in CD123-expressing cells. f NA 1 1289 C20H23N 277.411 1634 4.52 -6.27 10262-69-8 12.03 0 maprotiline 3 " -INDIGO-08151712092D 21 24 0 0 0 0 0 0 0 0999 V2000 -0.3604 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3604 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0635 -2.6580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7836 -0.7372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0648 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6573 -3.0143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3604 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0648 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7774 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7774 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 2 0 0 0 0 11 15 1 0 0 0 0 11 18 2 0 0 0 0 12 19 1 0 0 0 0 13 15 1 0 0 0 0 16 20 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 21 2 0 0 0 0 M END " A bridged-ring tetracyclic antidepressant that is both mechanistically and functionally similar to the tricyclic antidepressants, including side effects associated with its use. f 12 8 0 0 0 0 4 NA 1 1 InChI=1S/C20H23N/c1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16)20)17-8-3-5-10-19(17)20/h2-5,7-10,15,21H,6,11-14H2,1H3 CNCCCC12CCC(C3=CC=CC=C13)C1=C2C=CC=C1 19 1 QSLMDECMDJKHMQ-UHFFFAOYSA-N OFM 1290 C20H23N 277.411 180 4.85 -4.79 50-48-6 3.24 0 amitriptyline 222 -triptyline " -INDIGO-08151712092D 21 23 0 0 0 0 0 0 0 0999 V2000 -0.3603 -3.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -2.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3521 -2.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3521 -1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0645 -2.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -2.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0645 -1.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7770 -2.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7759 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4976 -2.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7770 -1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4976 -1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -4.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3541 -4.8180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3541 -5.6430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -6.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -6.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 12 1 0 0 0 0 10 15 1 0 0 0 0 11 15 2 0 0 0 0 13 16 2 0 0 0 0 14 16 1 0 0 0 0 1 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 M END " Tricyclic antidepressant with anticholinergic and sedative properties. It appears to prevent the re-uptake of norepinephrine and serotonin at nerve terminals, thus potentiating the action of these neurotransmitters. Amitriptyline also appears to antagonize cholinergic and alpha-1 adrenergic responses to bioactive amines. f 12 6 2 0 0 0 3 NA 1 0 InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3 CN(C)CCC=C1C2=CC=CC=C2CCC2=C1C=CC=C2 17 125 KRMDCWKBEZIMAB-UHFFFAOYSA-N OFP 1292 C19H35N 277.496 2106 7.15 -7.01 6621-47-2 12.03 1 perhexiline " -INDIGO-08151712092D 21 23 0 0 0 0 0 0 0 0999 V2000 -1.8857 -0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6002 -1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6002 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8857 -2.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1712 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1712 -1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8857 -3.2116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1712 -3.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6002 -3.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3147 -3.2116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0291 -3.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0292 -4.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3147 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6002 -4.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4568 -3.2116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2577 -3.6241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9722 -3.2116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9722 -2.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2577 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4568 -2.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1712 -2.7991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 15 8 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 M END " 2-(2,2-Dicyclohexylethyl)piperidine. Coronary vasodilator used especially for angina of effort. It may cause neuropathy and hepatitis. t 0 19 0 0 0 0 4 NA 1 1 InChI=1S/C19H35N/c1-3-9-16(10-4-1)19(17-11-5-2-6-12-17)15-18-13-7-8-14-20-18/h16-20H,1-15H2 C(C(C1CCCCC1)C1CCCCC1)C1CCCCN1 12 CYXKNKQEMFBLER-UHFFFAOYSA-N 1294 C6H14O8S2 278.29 2718 -2.2 -1.21 299-75-2 127.2 0 treosulfan -sulfan " -INDIGO-08151712092D 16 15 0 0 0 0 0 0 0 0999 V2000 -0.3564 -1.9747 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3585 -1.5630 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0713 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -2.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7883 -1.5630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -1.5630 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -1.9747 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9150 -0.8460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0894 -0.8460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9150 -2.6896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0894 -2.6896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 2 5 1 0 0 0 0 2 6 1 1 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 10 16 2 0 0 0 0 M END " immunosuppressant; RN given refers to (S-(R*,R*))-isomer f 0 6 0 0 0 0 7 NA 8 2 InChI=1S/C6H14O8S2/c1-15(9,10)13-3-5(7)6(8)4-14-16(2,11)12/h5-8H,3-4H2,1-2H3/t5-,6-/m0/s1 CS(=O)(=O)OC[C@H](O)[C@@H](O)COS(C)(=O)=O 6 YCPOZVAOBBQLRI-WDSKDSINSA-N 1295 C13H18N4O3 278.312 3983 0.12 -1.87 10226-54-7 75.51 0 lomifylline -fylline " -INDIGO-08151712092D 20 21 0 0 0 0 0 0 0 0999 V2000 0.3580 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0720 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -2.7968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4981 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -1.5610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2141 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4981 -1.5610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4981 -4.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2141 -2.7968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9282 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2141 -4.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4981 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2141 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9282 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9282 -1.5610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 18 20 2 0 0 0 0 M END " f 3 7 3 0 0 3 5 NA 7 0 InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-8-14-11-10(17)12(19)16(3)13(20)15(11)2/h8H,4-7H2,1-3H3 CN1C2=C(N(CCCCC(C)=O)C=N2)C(=O)N(C)C1=O 13 XBEDAMVJWVPVDS-UHFFFAOYSA-N 1296 C13H18N4O3 278.312 2099 0.12 -1.73 6493-05-6 75.51 0 pentoxifylline 21 -fylline " -INDIGO-08151712092D 20 21 0 0 0 0 0 0 0 0999 V2000 1.4298 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1427 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7129 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1427 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -1.5630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7129 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -3.2140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5745 -2.8002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5745 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -3.2140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -4.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4319 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1468 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8617 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5766 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8617 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 10 12 2 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 M END " A METHYLXANTHINE derivative that inhibits phosphodiesterase and affects blood rheology. It improves blood flow by increasing erythrocyte and leukocyte flexibility. It also inhibits platelet aggregation. Pentoxifylline modulates immunologic activity by stimulating cytokine production. f 3 7 3 0 0 3 5 NA 7 0 InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3 CN1C=NC2=C1C(=O)N(CCCCC(C)=O)C(=O)N2C 13 21 BYPFEZZEUUWMEJ-UHFFFAOYSA-N OFP 1297 C12H14N4O2S 278.33 2526 1.1 -3.09 515-64-0 97.97 0 sulfisomidine sulfa- " -INDIGO-08151712092D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.3560 -2.7968 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -3.2101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7693 -2.0828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0552 -2.0828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -4.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -4.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2142 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2142 -4.4458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 M END " A sulfanilamide antibacterial agent. f 10 2 0 0 0 0 2 NA 6 2 InChI=1S/C12H14N4O2S/c1-8-7-12(15-9(2)14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16) CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NC(C)=N1 15 YZMCKZRAOLZXAZ-UHFFFAOYSA-N 1298 C12H14N4O2S 278.33 2502 1.1 -3.08 57-68-1 97.97 0 sulfadimidine sulfa- " -INDIGO-08151712092D 19 20 0 0 0 0 0 0 0 0999 V2000 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -2.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -4.0145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 7 19 2 0 0 0 0 2 19 1 0 0 0 0 M END " A sulfanilamide anti-infective agent. It has a spectrum of antimicrobial action similar to other sulfonamides. f 10 2 0 0 0 0 2 NA 6 2 InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16) CC1=CC(C)=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=N1 15 ASWVTGNCAZCNNR-UHFFFAOYSA-N OFM 1299 C15H22N2O3 278.352 3619 2.54 -2.89 3686-58-6 58.64 0 tolycaine -caine " -INDIGO-08151712092D 20 20 0 0 0 0 0 0 0 0999 V2000 0.3562 -2.3869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7830 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0747 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4995 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7830 -2.3869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 2 0 0 0 0 10 17 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 M END " f 6 7 2 0 0 2 7 NA 5 1 InChI=1S/C15H22N2O3/c1-5-17(6-2)10-13(18)16-14-11(3)8-7-9-12(14)15(19)20-4/h7-9H,5-6,10H2,1-4H3,(H,16,18) CCN(CC)CC(=O)NC1=C(C=CC=C1C)C(=O)OC 10 UDKICLZCJWQTLS-UHFFFAOYSA-N 1300 C18H18N2O 278.355 2311 3.65 -4.48 22760-18-5 32.67 0 proquazone " -INDIGO-08151712092D 21 23 0 0 0 0 0 0 0 0999 V2000 0.7124 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -1.9775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -3.2202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -3.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -4.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -3.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -4.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -4.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -5.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -5.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -6.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 10 11 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 M END " nonsteroid anti-inflammatory agent f 12 4 2 0 0 2 2 NA 3 0 InChI=1S/C18H18N2O/c1-12(2)20-16-11-13(3)9-10-15(16)17(19-18(20)21)14-7-5-4-6-8-14/h4-12H,1-3H3 CC(C)N1C(=O)N=C(C2=CC=CC=C2)C2=CC=C(C)C=C12 18 JTIGKVIOEQASGT-UHFFFAOYSA-N 1301 C18H18N2O 278.355 804 3.05 -5 24701-51-7 33.62 0 demexiptiline " -INDIGO-08151712092D 21 23 0 0 0 0 0 0 0 0999 V2000 -0.7161 -3.5783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -3.9916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7161 -2.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -3.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -2.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4301 -2.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4260 -3.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -1.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7079 -2.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4301 -1.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -2.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1400 -3.5783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3007 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7079 -1.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4199 -2.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1335 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -1.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8541 -2.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8541 -3.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4199 -1.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8541 -1.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 2 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 13 16 2 0 0 0 0 14 20 1 0 0 0 0 15 20 2 0 0 0 0 17 21 1 0 0 0 0 18 21 2 0 0 0 0 M END " f 12 3 3 0 0 1 4 NA 3 1 InChI=1S/C18H18N2O/c1-19-12-13-21-20-18-16-8-4-2-6-14(16)10-11-15-7-3-5-9-17(15)18/h2-11,19H,12-13H2,1H3 CNCCON=C1C2=CC=CC=C2C=CC2=CC=CC=C12 18 SEDQWOMFMIJKCU-UHFFFAOYSA-N 1302 C15H18O3S 278.37 3874 2.95 -3.68 6223-35-4 54.37 0 sodium gualenate " -INDIGO-08151712092D 19 20 0 0 0 0 0 0 0 0999 V2000 2.1516 -3.5395 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5651 -4.2560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 -4.2560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4371 -3.1281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0082 -3.1281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4371 -2.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0082 -2.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6367 -3.6440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7247 -1.8895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6367 -1.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4504 -4.4464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4392 -3.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7247 -1.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4392 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7954 -2.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9550 -1.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7705 -1.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6553 -0.5609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 13 16 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 M END " f 10 5 0 0 0 0 2 NA 3 1 InChI=1S/C15H18O3S/c1-9(2)12-6-5-10(3)15-13(8-12)11(4)7-14(15)19(16,17)18/h5-9H,1-4H3,(H,16,17,18) CC(C)C1=CC=C(C)C2=C(C=C(C)C2=C1)S(O)(=O)=O 13 VIZXMHCBZLGUET-UHFFFAOYSA-N 1303 C15H18O3S 278.37 993 2.98 -4.03 99287-30-6 54.37 0 egualen " -INDIGO-08151712092D 19 20 0 0 0 0 0 0 0 0999 V2000 -1.4039 -2.6469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2146 -2.8003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6000 -3.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2701 -4.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4733 -4.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8095 -4.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7786 -3.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0350 -4.2935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4746 -3.6447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0150 -2.9596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1904 -5.0871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3842 -5.6791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2991 -2.1850 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2296 -1.5517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1241 -2.1850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7116 -1.4706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7045 -2.1365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5243 -2.2288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3746 -1.3803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 1 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 6 8 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 M END " a stable azulene derivative, antiulcer agent f 10 5 0 0 0 0 3 NA 3 1 InChI=1S/C15H18O3S/c1-4-11-9-15(19(16,17)18)14-8-12(10(2)3)6-5-7-13(11)14/h5-10H,4H2,1-3H3,(H,16,17,18) CCC1=C2C=CC=C(C=C2C(=C1)S(O)(=O)=O)C(C)C 13 NARQSHREEUXZBT-UHFFFAOYSA-N 1304 C16H26N2O2 278.396 3154 3.69 -2.72 94-15-5 55.56 0 dimethocaine -caine " -INDIGO-08151712092D 20 20 0 0 0 0 0 0 0 0999 V2000 -0.7120 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -2.3855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.1478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4260 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7161 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1400 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4260 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4301 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8561 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1400 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1441 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8561 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1441 -1.1478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5701 -3.6213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4301 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5701 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0176 -3.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8426 -3.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 M END " f 6 9 1 0 0 1 8 NA 4 1 InChI=1S/C16H26N2O2/c1-5-18(6-2)11-16(3,4)12-20-15(19)13-7-9-14(17)10-8-13/h7-10H,5-6,11-12,17H2,1-4H3 CCN(CC)CC(C)(C)COC(=O)C1=CC=C(N)C=C1 8 OWQIUQKMMPDHQQ-UHFFFAOYSA-N 1305 C19H22N2 278.399 2763 3.63 -3.72 486-12-4 16.13 0 triprolidine 37 " -INDIGO-08151712092D 21 23 0 0 0 0 0 0 0 0999 V2000 -0.6670 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6670 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3810 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7611 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3830 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0450 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0950 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3810 -1.1478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4751 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3830 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0450 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8111 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0950 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1278 -2.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7411 -1.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6670 -4.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8111 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8111 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5717 -1.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6670 -5.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 19 20 1 0 0 0 0 M END " Histamine H1 antagonist used in allergic rhinitis; ASTHMA; and URTICARIA. It is a component of COUGH and COLD medicines. It may cause drowsiness. f 11 6 2 0 0 0 4 NA 2 0 InChI=1S/C19H22N2/c1-16-7-9-17(10-8-16)18(19-6-2-3-12-20-19)11-15-21-13-4-5-14-21/h2-3,6-12H,4-5,13-15H2,1H3/b18-11+ CC1=CC=C(C=C1)C(=C/CN1CCCC1)\C1=CC=CC=N1 17 37 CBEQULMOCCWAQT-WOJGMQOQSA-N OFP 1307 C18H30O2 278.436 1276 6.82 -6.04 506-26-3 37.3 1 gamolenic acid " -INDIGO-08151712092D 20 19 0 0 0 0 0 0 0 0999 V2000 5.3329 8.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 7.6164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 6.7914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 6.3789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 5.5539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 5.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 4.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 3.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 3.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 2.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 3.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 2.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0474 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 M END " An omega-6 fatty acid produced in the body as the delta 6-desaturase metabolite of linoleic acid. It is converted to dihomo-gamma-linolenic acid, a biosynthetic precursor of monoenoic prostaglandins such as PGE1. (From Merck Index, 11th ed) f 0 11 7 0 0 1 13 NA 2 1 InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12- CCCCC\C=C/C\C=C/C\C=C/CCCCC(O)=O 4 VZCCETWTMQHEPK-QNEBEIHSSA-N 1308 C16H19ClO2 278.78 675 5.16 -5.36 34148-01-1 37.3 1 clidanac -ac " -INDIGO-08151712092D 19 21 0 0 0 0 0 0 0 0999 V2000 2.5016 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0747 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -3.6234 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4995 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4995 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 1 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 19 1 0 0 0 0 M END " minor descriptor (75-89); on-line search INDENES & CYCLOHEXANES (71-74) & INDANS (75-89); INDEX MEDICUS search INDENES (71-89) t 6 9 1 0 1 1 2 NA 2 1 InChI=1S/C16H19ClO2/c17-15-9-13-11(6-7-12(13)16(18)19)8-14(15)10-4-2-1-3-5-10/h8-10,12H,1-7H2,(H,18,19) OC(=O)C1CCC2=C1C=C(Cl)C(=C2)C1CCCCC1 15 OIRAEJWYWSAQNG-UHFFFAOYSA-N 1309 C9H15BrN2O3 279.134 42 1.9 -3.37 77-66-7 75.27 0 acecarbromal " -INDIGO-08151712092D 15 14 0 0 0 0 0 0 0 0999 V2000 -1.0700 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -2.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -1.5610 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -3.0586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -3.0586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -2.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 -3.0586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -1.8209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -2.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -3.0586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -1.8209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M END " f 0 6 3 0 1 3 3 NA 5 2 InChI=1S/C9H15BrN2O3/c1-4-9(10,5-2)7(14)12-8(15)11-6(3)13/h4-5H2,1-3H3,(H2,11,12,13,14,15) CCC(Br)(CC)C(=O)NC(=O)NC(C)=O 7 SAZUGELZHZOXHB-UHFFFAOYSA-N 1310 C8H14N3O6P 279.189 639 -1.99 -1.38 113852-37-2 145.68 0 cidofovir 3 -fovir " -INDIGO-08151712092D 18 18 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7145 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.1342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.1342 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7298 -2.4197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.5477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5549 -2.4197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 1 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 11 14 2 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 M END " An acyclic nucleoside phosphonate that acts as a competitive inhibitor of viral DNA polymerases. It is used in the treatment of RETINITIS caused by CYTOMEGALOVIRUS INFECTIONS and may also be useful for treating HERPESVIRUS INFECTIONS. f 0 4 4 0 0 2 6 NA 9 4 InChI=1S/C8H14N3O6P/c9-7-1-2-11(8(13)10-7)3-6(4-12)17-5-18(14,15)16/h1-2,6,12H,3-5H2,(H2,9,10,13)(H2,14,15,16)/t6-/m0/s1 NC1=NC(=O)N(C[C@@H](CO)OCP(O)(O)=O)C=C1 8 3 VWFCHDSQECPREK-LURJTMIESA-N OFP 1312 C14H21N3O3 279.34 2009 1.8 -3.35 21738-42-1 87.43 0 oxamniquine -quine " -INDIGO-08151712092D 21 22 0 0 0 0 0 0 0 0999 V2000 -2.8566 -1.5624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5713 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4293 -1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 -2.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -3.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4293 -3.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -2.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -1.5583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5713 -2.8054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -3.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -2.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -1.9740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8546 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5692 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8546 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -1.1490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 10 2 0 0 0 0 10 13 1 0 0 0 0 14 11 1 0 0 0 0 13 15 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 14 21 1 0 0 0 0 M CHG 2 1 1 2 -1 M END " An anthelmintic with schistosomicidal activity against Schistosoma mansoni, but not against other Schistosoma spp. Oxamniquine causes worms to shift from the mesenteric veins to the liver where the male worms are retained; the female worms return to the mesentery, but can no longer release eggs. (From Martindale, The Extra Pharmacopoeia, 31st ed, p121) t 6 8 0 0 0 0 5 NA 6 3 InChI=1S/C14H21N3O3/c1-9(2)15-7-12-4-3-10-5-11(8-18)14(17(19)20)6-13(10)16-12/h5-6,9,12,15-16,18H,3-4,7-8H2,1-2H3 CC(C)NCC1CCC2=CC(CO)=C(C=C2N1)[N+]([O-])=O 11 XCGYUJZMCCFSRP-UHFFFAOYSA-N OFM 1313 C17H17N3O 279.343 2357 2.13 -3.61 132036-88-5 50.68 0 ramosetron -setron " -INDIGO-08151712092D 21 24 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.9735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1434 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 1 1 6 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 17 1 0 0 0 0 14 19 1 0 0 0 0 15 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 20 21 2 0 0 0 0 M END " f 11 5 1 0 0 1 2 NA 4 1 InChI=1S/C17H17N3O/c1-20-9-13(12-4-2-3-5-16(12)20)17(21)11-6-7-14-15(8-11)19-10-18-14/h2-5,9-11H,6-8H2,1H3,(H,18,19)/t11-/m1/s1 CN1C=C(C(=O)[C@@H]2CCC3=C(C2)NC=N3)C2=CC=CC=C12 20 NTHPAPBPFQJABD-LLVKDONJSA-N 1314 C13H21N5O2 279.344 3190 1.14 -1.59 314-35-2 61.68 0 etamiphylline -fylline " -INDIGO-08151712092D 20 21 0 0 0 0 0 0 0 0999 V2000 0.7140 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -3.2101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4281 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -4.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4281 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.5610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -1.5610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -4.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8561 -2.7968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8561 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -1.5610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 18 20 2 0 0 0 0 M END " f 3 8 2 0 0 2 5 NA 7 0 InChI=1S/C13H21N5O2/c1-5-17(6-2)7-8-18-9-14-11-10(18)12(19)16(4)13(20)15(11)3/h9H,5-8H2,1-4H3 CCN(CC)CCN1C=NC2=C1C(=O)N(C)C(=O)N2C 12 AWKLBIOQCIORSB-UHFFFAOYSA-N 1315 C16H25NO3 279.38 1855 3.29 -2.84 54-32-0 38.77 0 moxisylyte " -INDIGO-08151712092D 20 20 0 0 0 0 0 0 0 0999 V2000 1.7831 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -5.2734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0747 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -6.5120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 M END " An alpha-adrenergic blocking agent that is used in Raynaud's disease. It is also used locally in the eye to reverse the mydriasis caused by phenylephrine and other sympathomimetic agents. (From Martindale, The Extra Pharmacopoeia, 30th ed, p1312) f 6 9 1 0 0 1 7 NA 4 0 InChI=1S/C16H25NO3/c1-11(2)14-10-15(20-13(4)18)12(3)9-16(14)19-8-7-17(5)6/h9-11H,7-8H2,1-6H3 CC(C)C1=C(OCCN(C)C)C=C(C)C(OC(C)=O)=C1 8 VRYMTAVOXVTQEF-UHFFFAOYSA-N 1316 C10H17NO4S2 279.37 1555 -0.63 -1.9 53943-88-7 75.63 0 letosteine -steine " -INDIGO-08151712092D 17 17 0 0 0 0 0 0 0 0999 V2000 -0.7620 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4769 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6678 -1.5629 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1324 -1.4687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7453 -2.7469 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3827 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8145 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5769 -2.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0976 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5294 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8125 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0976 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2443 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5294 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5274 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2423 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 11 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 M END " f 0 8 2 0 0 2 8 NA 5 2 InChI=1S/C10H17NO4S2/c1-2-15-9(12)6-16-4-3-8-11-7(5-17-8)10(13)14/h7-8,11H,2-6H2,1H3,(H,13,14) CCOC(=O)CSCCC1NC(CS1)C(O)=O 7 IKOCLISPVJZJEA-UHFFFAOYSA-N 1317 C19H21NO 279.383 956 4.09 -3.94 1668-19-5 12.47 0 doxepin 110 -pin " -INDIGO-08151712092D 21 23 0 0 0 0 0 0 0 0999 V2000 -0.3604 -3.5814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3604 -2.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 -2.3405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -2.3405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 -1.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0648 -2.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -1.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -2.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0648 -1.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7774 -2.3405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7761 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -1.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -2.3405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7774 -1.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -1.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0749 -3.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0749 -4.8189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7893 -5.2314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7893 -6.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5038 -4.8189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 12 1 0 0 0 0 10 15 1 0 0 0 0 11 15 2 0 0 0 0 13 16 2 0 0 0 0 14 16 1 0 0 0 0 1 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 M END " A dibenzoxepin tricyclic compound. It displays a range of pharmacological actions including maintaining adrenergic innervation. Its mechanism of action is not fully understood, but it appears to block reuptake of monoaminergic neurotransmitters into presynaptic terminals. It also possesses anticholinergic activity and modulates antagonism of histamine H(1)- and H(2)-receptors. f 12 5 2 0 0 0 3 NA 2 0 InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3 CN(C)CCC=C1C2=CC=CC=C2COC2=C1C=CC=C2 17 64 ODQWQRRAPPTVAG-UHFFFAOYSA-N OFP 1319 C20H25N 279.427 1159 5.12 -5.41 3540-95-2 3.24 1 fenpiprane -verine " -INDIGO-08151712092D 21 23 0 0 0 0 0 0 0 0999 V2000 -0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 19 21 1 0 0 0 0 20 21 1 0 0 0 0 M END " f 12 8 0 0 0 0 5 NA 1 0 InChI=1S/C20H25N/c1-4-10-18(11-5-1)20(19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1-2,4-7,10-13,20H,3,8-9,14-17H2 C(CN1CCCCC1)C(C1=CC=CC=C1)C1=CC=CC=C1 16 JXJPYHDHJZJWRI-UHFFFAOYSA-N 1320 C17H26ClN 279.85 2440 5.59 -5.47 106650-56-0 3.24 1 sibutramine " -INDIGO-08151712092D 19 20 0 0 0 0 0 0 0 0999 V2000 0.6952 -2.0629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4817 -2.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4921 -1.8494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1118 -1.4796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0650 -3.4432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0755 -2.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7056 -1.0525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4715 -0.8962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6952 -0.8962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4715 -2.0629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8515 -4.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8619 -3.2297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1118 -0.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2684 -1.8494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2580 -2.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8518 -2.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8414 -3.4432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6383 -3.2297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2216 -3.8130 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 8 13 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 M END " serotonin and norepinephrine transporter inhibitor; Meridia is tradename for sibutramine hydrochloride t 6 11 0 0 1 0 5 NA 1 0 InChI=1S/C17H26ClN/c1-13(2)12-16(19(3)4)17(10-5-11-17)14-6-8-15(18)9-7-14/h6-9,13,16H,5,10-12H2,1-4H3 CC(C)CC(N(C)C)C1(CCC1)C1=CC=C(Cl)C=C1 10 UNAANXDKBXWMLN-UHFFFAOYSA-N OFM 1321 C14H12N6O 280.291 1576 1.9 -3.5 141505-33-1 113.43 0 levosimendan -dan " -INDIGO-08151712092D 21 22 0 0 0 0 0 0 0 0999 V2000 -2.6101 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6101 -2.3870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8957 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3266 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1812 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8957 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3266 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1812 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4667 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6101 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0411 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4667 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2477 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2477 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9622 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6766 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3911 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3911 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3911 -5.3618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1053 -3.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8198 -2.7981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 3 0 0 0 0 17 20 1 0 0 0 0 20 21 3 0 0 0 0 M END " A hydrazone and pyridazine derivative; the levo-form is a phosphodiesterase III inhibitor, calcium-sensitizing agent, and inotropic agent that is used in the treatment of HEART FAILURE. f 6 3 3 2 0 3 3 NA 7 2 InChI=1S/C14H12N6O/c1-9-6-13(21)19-20-14(9)10-2-4-11(5-3-10)17-18-12(7-15)8-16/h2-5,9,17H,6H2,1H3,(H,19,21)/t9-/m1/s1 C[C@@H]1CC(=O)NN=C1C1=CC=C(NN=C(C#N)C#N)C=C1 16 WHXMKTBCFHIYNQ-SECBINFHSA-N 1322 C16H15F3O 280.29 1196 4.26 -4.58 56430-99-0 20.23 0 flumecinol " -INDIGO-08151712092D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.7145 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.3869 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5569 -1.2590 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7319 -1.2590 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 11 16 2 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 M END " liver microsomal drug metabolizing enzyme inducer t 12 4 0 0 3 0 4 NA 1 1 InChI=1S/C16H15F3O/c1-2-15(20,12-7-4-3-5-8-12)13-9-6-10-14(11-13)16(17,18)19/h3-11,20H,2H2,1H3 CCC(O)(C1=CC=CC=C1)C1=CC(=CC=C1)C(F)(F)F 12 DVASNQYQOZHAJN-UHFFFAOYSA-N 1323 C11H12N4O3S 280.3 2519 1.05 -2.91 1220-83-3 107.2 0 sulfamonomethoxine sulfa- " -INDIGO-08151712092D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.7144 -1.9734 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1259 -1.2590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3009 -1.2590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.3869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 M END " Long acting sulfonamide antibacterial agent. f 10 1 0 0 0 0 3 NA 7 2 InChI=1S/C11H12N4O3S/c1-18-11-6-10(13-7-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,14,15) COC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NC=N1 15 WMPXPUYPYQKQCX-UHFFFAOYSA-N 1324 C11H12N4O3S 280.3 2517 1.15 -2.84 152-47-6 107.2 0 sulfalene sulfa- " -INDIGO-08151712092D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.0020 -1.9735 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4135 -1.2590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4115 -1.2590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -3.6235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 M END " Long-acting plasma-bound sulfonamide used for respiratory and urinary tract infections and also for malaria. f 10 1 0 0 0 0 3 NA 7 2 InChI=1S/C11H12N4O3S/c1-18-11-10(13-6-7-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,15) COC1=NC=CN=C1NS(=O)(=O)C1=CC=C(N)C=C1 15 KXRZBTAEDBELFD-UHFFFAOYSA-N 1325 C11H12N4O3S 280.3 2515 0.56 -2.94 80-35-3 107.2 0 sulfamethoxypyridazine sulfa- " -INDIGO-08151712092D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.7145 -1.9735 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1259 -1.2590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3009 -1.2590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -3.6235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 M END " A sulfanilamide antibacterial agent. f 10 1 0 0 0 0 3 NA 7 2 InChI=1S/C11H12N4O3S/c1-18-11-7-6-10(13-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,15) COC1=CC=C(NS(=O)(=O)C2=CC=C(N)C=C2)N=N1 15 VLYWMPOKSSWJAL-UHFFFAOYSA-N 1326 C11H12N4O3S 280.3 2511 0.65 -2.95 651-06-9 107.2 0 sulfameter sulfa- " -INDIGO-08151712092D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.7145 -1.9735 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1259 -1.2590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3009 -1.2590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -3.6235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 M END " Long acting sulfonamide used in leprosy, urinary, and respiratory tract infections. f 10 1 0 0 0 0 3 NA 7 2 InChI=1S/C11H12N4O3S/c1-18-9-6-13-11(14-7-9)15-19(16,17)10-4-2-8(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15) COC1=CN=C(NS(=O)(=O)C2=CC=C(N)C=C2)N=C1 15 GPTONYMQFTZPKC-UHFFFAOYSA-N OFM 1328 C18H16O3 280.323 2138 4.71 -3.76 435-97-2 46.53 0 phenprocoumon -arol " -INDIGO-08151712092D 21 23 0 0 0 0 0 0 0 0999 V2000 0.7106 -2.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -3.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -1.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -1.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -3.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -2.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1419 -2.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -3.2252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4293 -1.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -0.7392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1419 -0.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8545 -1.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4293 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 -2.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8545 -1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8545 -1.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8545 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 13 16 1 0 0 0 0 14 18 2 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 M END " Coumarin derivative that acts as a long acting oral anticoagulant. t 12 3 3 0 0 1 3 NA 3 1 InChI=1S/C18H16O3/c1-2-13(12-8-4-3-5-9-12)16-17(19)14-10-6-7-11-15(14)21-18(16)20/h3-11,13,19H,2H2,1H3 CCC(C1=CC=CC=C1)C1=C(O)C2=CC=CC=C2OC1=O 18 DQDAYGNAKTZFIW-UHFFFAOYSA-N OFM 1331 C16H16N4O 280.331 1398 1.14 -3.64 495-99-8 119.97 0 hydroxystilbamidine " -INDIGO-08151712092D 21 22 0 0 0 0 0 0 0 0999 V2000 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -9.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -9.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 7 1 4 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 7 20 1 0 0 0 0 20 21 2 0 0 0 0 4 21 1 0 0 0 0 M END " minor descriptor (63-86); on-line & INDEX MEDICUS search STILBAMIDINES (66-86); RN given refers to parent cpd f 12 0 4 0 0 2 4 NA 5 5 InChI=1S/C16H16N4O/c17-15(18)12-5-2-10(3-6-12)1-4-11-7-8-13(16(19)20)9-14(11)21/h1-9,21H,(H3,17,18)(H3,19,20) NC(=N)C1=CC=C(C=CC2=CC=C(C=C2O)C(N)=N)C=C1 15 TUESWZZJYCLFNL-UHFFFAOYSA-N OFM 1332 C15H24N2O3 280.368 3769 2.61 -2.72 1227-61-8 50.8 0 mefexamide " -INDIGO-08151712092D 20 20 0 0 0 0 0 0 0 0999 V2000 -1.0700 -1.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4981 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 -2.3856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -1.1478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2142 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4981 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2142 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9282 -3.6213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2142 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6422 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9282 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2142 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6422 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9282 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 M END " proposed psychotherapeutic agent with stimulatory action; minor descriptor (76-83); on-line & Index Medicus search GLYCOLATES (76-83) f 6 8 1 0 0 1 9 NA 5 1 InChI=1S/C15H24N2O3/c1-4-17(5-2)11-10-16-15(18)12-20-14-8-6-13(19-3)7-9-14/h6-9H,4-5,10-12H2,1-3H3,(H,16,18) CCN(CC)CCNC(=O)COC1=CC=C(OC)C=C1 8 HUNIPYLVUPMFCZ-UHFFFAOYSA-N 1333 C15H24N2O3 280.368 3291 3.68 -2.49 490-98-2 61.8 0 hydroxytetracaine -caine " -INDIGO-08151712092D 20 20 0 0 0 0 0 0 0 0999 V2000 1.0727 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 M END " f 6 8 1 0 0 1 9 NA 5 2 InChI=1S/C15H24N2O3/c1-4-5-8-16-12-6-7-13(14(18)11-12)15(19)20-10-9-17(2)3/h6-7,11,16,18H,4-5,8-10H2,1-3H3 CCCCNC1=CC(O)=C(C=C1)C(=O)OCCN(C)C 8 DHCUQNSUUYMFGX-UHFFFAOYSA-N 1334 C16H28N2O2 280.412 3634 2.03 -3.13 53783-83-8 41.57 0 tromantadine -mantadine " -INDIGO-08151712092D 20 22 0 0 0 0 0 0 0 0999 V2000 -0.5009 0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2154 0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2154 -0.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5009 -1.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2136 -0.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2136 0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5171 0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0884 -0.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5171 -0.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8029 -0.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9280 0.4714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6425 0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3570 0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6425 -0.7661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0715 0.0589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7859 0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5004 0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2149 0.4714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9293 0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2149 1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 7 9 1 0 0 0 0 9 8 1 0 0 0 0 2 10 1 0 0 0 0 10 9 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 M END " f 0 15 1 0 0 1 6 NA 4 1 InChI=1S/C16H28N2O2/c1-18(2)3-4-20-11-15(19)17-16-8-12-5-13(9-16)7-14(6-12)10-16/h12-14H,3-11H2,1-2H3,(H,17,19) CN(C)CCOCC(=O)NC12CC3CC(CC(C3)C1)C2 14 UXQDWARBDDDTKG-UHFFFAOYSA-N 1335 C19H24N2 280.415 1427 5.04 -3.63 50-49-7 6.48 1 imipramine 41 -pramine " -INDIGO-08151712092D 21 23 0 0 0 0 0 0 0 0999 V2000 -0.3601 -3.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3539 -3.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3601 -2.7538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -3.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3519 -2.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0721 -2.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7820 -3.9916 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3519 -1.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0639 -2.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0721 -1.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7840 -2.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4960 -3.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7820 -4.8161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0552 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0639 -1.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7759 -2.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7754 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7840 -1.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4960 -2.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7759 -1.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4960 -1.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 2 0 0 0 0 14 17 1 0 0 0 0 15 20 1 0 0 0 0 16 20 2 0 0 0 0 18 21 2 0 0 0 0 19 21 1 0 0 0 0 M END " The prototypical tricyclic antidepressant. It has been used in major depression, dysthymia, bipolar depression, attention-deficit disorders, agoraphobia, and panic disorders. It has less sedative effect than some other members of this therapeutic group. f 12 7 0 0 0 0 4 NA 2 0 InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3 CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=CC=C2 16 22 BCGWQEUPMDMJNV-UHFFFAOYSA-N OFP 1336 C19H24N2 280.415 1376 4.79 -3.67 493-80-1 6.48 0 histapyrrodine " -INDIGO-08151712092D 21 23 0 0 0 0 0 0 0 0999 V2000 -0.3562 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -4.4485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4176 -4.9541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7544 -4.9541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6858 -5.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5169 -5.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 20 21 1 0 0 0 0 M END " f 12 7 0 0 0 0 6 NA 2 0 InChI=1S/C19H24N2/c1-3-9-18(10-4-1)17-21(19-11-5-2-6-12-19)16-15-20-13-7-8-14-20/h1-6,9-12H,7-8,13-17H2 C(CN1CCCC1)N(CC1=CC=CC=C1)C1=CC=CC=C1 16 MXHODDGKGSGCDI-UHFFFAOYSA-N 1337 C19H24N2 280.415 288 4.13 -3.81 4945-47-5 6.48 0 bamipine -pine " -INDIGO-08151712092D 21 23 0 0 0 0 0 0 0 0999 V2000 0.0000 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 1 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 M END " f 12 7 0 0 0 0 4 NA 2 0 InChI=1S/C19H24N2/c1-20-14-12-19(13-15-20)21(18-10-6-3-7-11-18)16-17-8-4-2-5-9-17/h2-11,19H,12-16H2,1H3 CN1CCC(CC1)N(CC1=CC=CC=C1)C1=CC=CC=C1 16 VZSXTYKGYWISGQ-UHFFFAOYSA-N 1338 C18H32O2 280.452 3323 7.3 -6.26 60-33-3 37.3 1 linoleic acid 1 " -INDIGO-08151712092D 20 19 0 0 0 0 0 0 0 0999 V2000 -1.5425 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8276 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2574 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1127 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9723 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7129 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6872 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4021 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1170 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9703 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8320 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6852 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5469 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8320 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4001 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1150 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8299 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5448 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 M END " A doubly unsaturated fatty acid, occurring widely in plant glycosides. It is an essential fatty acid in mammalian nutrition and is used in the biosynthesis of prostaglandins and cell membranes. (From Stedman, 26th ed) f 0 13 5 0 0 1 14 NA 2 1 InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- CCCCC\C=C/C\C=C/CCCCCCCC(O)=O 3 1 OYHQOLUKZRVURQ-HZJYTTRNSA-N 1349 C17H19N3O 281.359 3466 1.95 -2 39640-15-8 36.44 0 piberaline " -INDIGO-08151712092D 21 23 0 0 0 0 0 0 0 0999 V2000 1.4289 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 M END " f 11 5 1 0 0 1 3 NA 4 0 InChI=1S/C17H19N3O/c21-17(16-8-4-5-9-18-16)20-12-10-19(11-13-20)14-15-6-2-1-3-7-15/h1-9H,10-14H2 O=C(N1CCN(CC2=CC=CC=C2)CC1)C1=CC=CC=N1 18 TZFUBYYADABEAV-UHFFFAOYSA-N 1340 C14H10F3NO2 281.234 1193 5.38 -4.55 530-78-9 49.33 1 flufenamic acid -fenamic acid " -INDIGO-08151712092D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.7165 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.3870 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5548 -1.2590 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7298 -1.2590 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 12 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 M END " An anthranilic acid derivative with analgesic, anti-inflammatory, and antipyretic properties. It is used in musculoskeletal and joint disorders and administered by mouth and topically. (From Martindale, The Extra Pharmacopoeia, 30th ed, p16) f 12 1 1 0 3 1 4 NA 3 2 InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20) OC(=O)C1=C(NC2=CC(=CC=C2)C(F)(F)F)C=CC=C1 13 LPEPZBJOKDYZAD-UHFFFAOYSA-N 1342 C15H11N3O3 281.271 1945 2.32 -3.97 146-22-5 87.28 0 nitrazepam -azepam " -INDIGO-08151712092D 21 23 0 0 0 0 0 0 0 0999 V2000 1.7913 -2.3747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5037 -1.9612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8207 -3.1725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6469 -2.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4740 -2.7371 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0676 -3.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0676 -3.9736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7841 -2.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7841 -4.3871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4965 -3.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5037 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4965 -3.9736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 17 20 2 0 0 0 0 18 21 2 0 0 0 0 19 21 1 0 0 0 0 M CHG 2 1 1 2 -1 M END " A benzodiazepine derivative used as an anticonvulsant and hypnotic. f 12 1 2 0 0 2 2 NA 6 1 InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19) [O-][N+](=O)C1=CC=C2NC(=O)CN=C(C3=CC=CC=C3)C2=C1 20 KJONHKAYOJNZEC-UHFFFAOYSA-N 4515 4760 9014-67-9 aloxiprin f NA 1343 C14H19NO5 281.308 2756 0.18 -1.87 635-41-6 57.23 0 trimetozine " -INDIGO-08151712092D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.7145 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -2.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4268 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 18 20 1 0 0 0 0 M END " f 6 7 1 0 0 1 4 NA 6 0 InChI=1S/C14H19NO5/c1-17-11-8-10(9-12(18-2)13(11)19-3)14(16)15-4-6-20-7-5-15/h8-9H,4-7H2,1-3H3 COC1=CC(=CC(OC)=C1OC)C(=O)N1CCOCC1 12 XWVOEFLBOSSYGM-UHFFFAOYSA-N 1344 C17H15NO3 281.311 1442 2.74 -3.34 31842-01-0 57.61 0 indoprofen -profen " -INDIGO-08151712092D 21 23 0 0 0 0 0 0 0 0999 V2000 -0.1310 -4.6184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 14 16 1 0 0 0 0 17 16 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 M END " A drug that has analgesic and anti-inflammatory properties. Following reports of adverse reactions including reports of carcinogenicity in animal studies it was withdrawn from the market worldwide. (From Martindale, The Extra Pharmacopoeia, 30th ed, p21) t 12 3 2 0 0 2 3 NA 4 1 InChI=1S/C17H15NO3/c1-11(17(20)21)12-6-8-14(9-7-12)18-10-13-4-2-3-5-15(13)16(18)19/h2-9,11H,10H2,1H3,(H,20,21) CC(C(O)=O)C1=CC=C(C=C1)N1CC2=C(C=CC=C2)C1=O 18 RJMIEHBSYVWVIN-UHFFFAOYSA-N 1346 C13H20N4O3 280.328 3709 2.4 -2.71 66564-16-7 68.68 0 ciclosidomine " -INDIGO-08151712092D 20 22 0 0 0 0 0 0 0 0999 V2000 -0.5200 -4.9009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1945 -4.4874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2344 -4.4874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1945 -3.6624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9089 -4.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9683 -3.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0656 -4.4874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9089 -5.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6254 -4.4874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6213 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3051 -3.7156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6254 -6.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3378 -4.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6213 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3378 -5.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3378 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9089 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3378 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9089 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6213 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 12 15 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 20 1 0 0 0 0 M CHG 2 1 -1 10 1 M END " f 2 10 1 0 0 1 3 NA 7 0 InChI=1S/C13H20N4O3/c18-13(11-4-2-1-3-5-11)14-12-10-17(15-20-12)16-6-8-19-9-7-16/h10-11H,1-9H2 O=C([N-]C1=C[N+](=NO1)N1CCOCC1)C1CCCCC1 15 AJPLPOWGYORUIF-UHFFFAOYSA-N 1347 C12H15N3O3S 281.33 104 1.7 -2.5 54029-12-8 84.08 0 albendazole sulfoxide -bendazole " -INDIGO-08151712092D 19 20 0 0 0 0 0 0 0 0999 V2000 -2.1468 -1.5630 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8617 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1468 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4319 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5766 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4319 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2915 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -1.5630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -2.8002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -1.5630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5746 -1.5630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -2.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2895 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 M END " Albendazole oxide (also known as albendazole sulphoxide and ricobendazole) is a benzimidazole with a broad-spectrum anthelmintic used in veterinary medicine. It is also a metabolite of two other veterinary drugs: netobimin and albendazole. The mechanism of action of ricobendazole (albendazole sulfoxide), ensuring its anthelmintic activity, is associated with selective inhibition of beta-tubulin polymerization. It binds to the colchicine site of tubulin, inhibiting microtubule polymerization. It also exhibits anticancer activity, potentiating the effects of taxanes and inhibiting cell proliferation in breast cancer cells, non-small cell lung cancer (NSCLC) cells, and melanoma cells. Also, albendazole oxide has been shown to induce apoptosis in human cancer cell line HT-29, possibly by arresting the cell cycle at the G2/M phase. f 7 4 1 0 0 1 5 NA 6 2 InChI=1S/C12H15N3O3S/c1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) CCCS(=O)C1=CC=C2N=C(NC(=O)OC)NC2=C1 14 VXTGHWHFYNYFFV-UHFFFAOYSA-N 1360 C17H32NO2 282.447 223 -0.82 -6.61 80-50-2 26.3 0 octatropine methylbromide -trop- " -INDIGO-08151712092D 20 21 0 0 0 0 0 0 0 0999 V2000 329.7719 338.8279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 329.4606 338.0639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 328.6405 338.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 330.0212 337.6240 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 330.9500 337.6395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 331.0882 336.8221 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 330.5720 337.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 329.6003 337.2508 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 329.0804 336.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 329.7007 336.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 331.5000 336.1072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 332.3250 336.1064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 332.7368 335.3915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 333.5618 335.3907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 333.9736 334.6758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 334.7986 334.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 332.3236 334.6774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 332.7354 333.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 332.3222 333.2485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 332.7382 336.8204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 1 0 0 0 6 5 1 0 0 0 0 6 11 1 6 0 0 0 6 7 1 0 0 0 0 8 2 1 0 0 0 0 8 7 1 0 0 0 0 8 9 1 6 0 0 0 10 9 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 20 2 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 M CHG 1 2 1 M END " minor descriptor (65-86); on line & INDEX MEDICUS search TROPANES (69-86); RN given refers to endo-isomer f 0 16 1 0 0 1 7 NA 3 0 InChI=1S/C17H32NO2/c1-5-7-13(8-6-2)17(19)20-16-11-14-9-10-15(12-16)18(14,3)4/h13-16H,5-12H2,1-4H3/q+1/t14-,15+,16+ CCCC(CCC)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)[N+]2(C)C 11 XGGHHHBGPSNXFE-ZSHCYNCHSA-N OFM 4505 4751 160369-77-7 fomivirsen -rsen an antisense compound; used to treat CMV retinitis in patients with AIDS; RN refers to eicosasodium salt f NA 1350 C17H19N3O 281.359 2142 3.81 -3.02 50-60-2 47.86 0 phentolamine 4 " -INDIGO-08151712092D 21 23 0 0 0 0 0 0 0 0999 V2000 -0.0471 -2.3869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7615 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4760 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3798 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7636 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6653 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1311 -1.8813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7442 -3.1587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0963 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3798 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7636 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6653 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8128 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5753 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8107 -2.3869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0963 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 2 0 0 0 0 13 19 1 0 0 0 0 14 20 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 20 21 1 0 0 0 0 M END " A nonselective alpha-adrenergic antagonist. It is used in the treatment of hypertension and hypertensive emergencies, pheochromocytoma, vasospasm of RAYNAUD DISEASE and frostbite, clonidine withdrawal syndrome, impotence, and peripheral vascular disease. f 12 4 1 0 0 1 4 NA 4 2 InChI=1S/C17H19N3O/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15/h2-8,11,21H,9-10,12H2,1H3,(H,18,19) CC1=CC=C(C=C1)N(CC1=NCCN1)C1=CC(O)=CC=C1 17 4 MRBDMNSDAVCSSF-UHFFFAOYSA-N OFP 1351 C19H23NO 281.399 920 3.21 -4.18 147-20-6 12.47 0 diphenylpyraline " -INDIGO-08151712092D 21 23 0 0 0 0 0 0 0 0999 V2000 -0.3582 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 M END " an antihistamine used to treat allergic rhinitis, hay fever, and allergic skin disorders, diphenylpyraline blocks the action of endogenous histamine at the histamine H1 receptor f 12 7 0 0 0 0 4 NA 2 0 InChI=1S/C19H23NO/c1-20-14-12-18(13-15-20)21-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-19H,12-15H2,1H3 CN1CCC(CC1)OC(C1=CC=CC=C1)C1=CC=CC=C1 16 OWQUZNMMYNAXSL-UHFFFAOYSA-N OFM 1352 C14H23N3OS 281.42 3652 4.42 -3.57 131986-45-3 38.25 0 xanomeline -meline " -INDIGO-08151712092D 19 20 0 0 0 0 0 0 0 0999 V2000 -1.2537 -3.5725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5387 -3.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9686 -3.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1782 -3.5725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7002 -2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8002 -3.1607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 -3.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3537 -1.8825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9853 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0378 -2.3885 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6080 -3.5725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2683 -2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9853 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3229 -3.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4445 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2683 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0378 -3.5725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1594 -2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4445 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 19 1 0 0 0 0 M END " a cholinergic agonist; used in the treatment of Alzheimer's disease; structure given in first source f 2 10 2 0 0 0 7 NA 4 0 InChI=1S/C14H23N3OS/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12/h8H,3-7,9-11H2,1-2H3 CCCCCCOC1=NSN=C1C1=CCCN(C)C1 10 JOLJIIDDOBNFHW-UHFFFAOYSA-N 1353 C20H27N 281.443 2603 4.94 -5.95 15793-40-5 12.03 0 terodiline " -INDIGO-08151712092D 21 22 0 0 0 0 0 0 0 0999 V2000 0.0000 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 5 2 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 12 17 2 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 M END " Terodiline relaxes the smooth muscle and used to reduce bladder tone in treatment of urinary frequency and incontinence. Muscle relaxation caused by terodiline, is probably due to its anticholinergic and calcium antagonist activity t 12 8 0 0 0 0 6 NA 1 1 InChI=1S/C20H27N/c1-16(21-20(2,3)4)15-19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,16,19,21H,15H2,1-4H3 CC(CC(C1=CC=CC=C1)C1=CC=CC=C1)NC(C)(C)C 12 UISARWKNNNHPGI-UHFFFAOYSA-N 1354 C20H27N 281.443 142 5.5 -5.47 150-59-4 3.24 1 alverine -verine " -INDIGO-08151712092D 21 22 0 0 0 0 0 0 0 0999 V2000 -0.7161 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7161 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4301 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4301 -4.4458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7161 -4.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1441 -4.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8582 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -4.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -4.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 M END " f 12 8 0 0 0 0 9 NA 1 0 InChI=1S/C20H27N/c1-2-21(17-9-15-19-11-5-3-6-12-19)18-10-16-20-13-7-4-8-14-20/h3-8,11-14H,2,9-10,15-18H2,1H3 CCN(CCCC1=CC=CC=C1)CCCC1=CC=CC=C1 12 ZPFXAOWNKLFJDN-UHFFFAOYSA-N 1355 C13H9F3N2O2 282.222 1925 4.77 -3.5 4394-00-7 62.22 0 niflumic acid -nixin " -INDIGO-08151712092D 20 21 0 0 0 0 0 0 0 0999 V2000 0.7144 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8557 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4268 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8598 -2.3869 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5569 -1.2590 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7319 -1.2590 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 12 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 M END " An analgesic and anti-inflammatory agent used in the treatment of rheumatoid arthritis. f 11 1 1 0 3 1 4 NA 4 2 InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20) OC(=O)C1=C(NC2=CC(=CC=C2)C(F)(F)F)N=CC=C1 13 JZFPYUNJRRFVQU-UHFFFAOYSA-N 1356 C16H14N2O3 282.299 303 3.13 -3.44 20187-55-7 64.35 0 bendazac -ac " -INDIGO-08151712092D 21 23 0 0 0 0 0 0 0 0999 V2000 0.7144 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7083 -1.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4227 -0.7493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7083 -1.9877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 M END " f 13 2 1 0 0 1 5 NA 5 1 InChI=1S/C16H14N2O3/c19-15(20)11-21-16-13-8-4-5-9-14(13)18(17-16)10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,20) OC(=O)COC1=NN(CC2=CC=CC=C2)C2=C1C=CC=C2 17 BYFMCKSPFYVMOU-UHFFFAOYSA-N 1357 C15H22O5 282.336 3871 2.34 -2.35 63968-64-9 53.99 0 artemisinin arte- " -INDIGO-08151712092D 23 26 0 0 0 0 0 0 0 0999 V2000 -0.7135 -5.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7135 -4.5513 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0019 -4.1382 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4289 -4.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0019 -3.3083 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7154 -4.5476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0841 -4.5175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.3121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7173 -2.8971 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7116 -2.8971 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3042 -2.5479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7173 -2.0710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7116 -2.0710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.3083 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1596 -1.9809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4018 -1.3087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4262 -1.3087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0841 -2.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8149 -0.6759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7173 -3.6538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7116 -3.6538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0019 -4.8949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 3 23 1 6 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 10 5 1 0 0 0 0 5 11 1 6 0 0 0 6 12 1 0 0 0 0 9 8 1 0 0 0 0 9 13 1 0 0 0 0 9 21 1 1 0 0 0 10 14 1 0 0 0 0 15 10 1 0 0 0 0 10 22 1 6 0 0 0 11 16 1 0 0 0 0 15 12 1 0 0 0 0 17 13 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 6 0 0 0 17 16 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 6 0 0 0 M END " antimalarial from Chinese medicinal herb Artemisia annua f 0 14 1 0 0 1 0 NA 5 0 InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14-,15-/m1/s1 C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4 20 BLUAFEHZUWYNDE-NNWCWBAJSA-N 1358 C19H22O2 282.383 2812 5.52 -6.1 71109-09-6 37.3 1 vedaprofen -profen " -INDIGO-08151712092D 21 23 0 0 0 0 0 0 0 0999 V2000 0.6187 -1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0957 -1.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0957 -2.7402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6187 -3.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3332 -2.7402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3332 -1.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8102 -1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8102 -0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0958 -0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6187 -0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8102 -3.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0477 -1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5247 -2.7402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2392 -3.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2392 -3.9777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5247 -4.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8102 -3.9777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0477 -0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7622 -1.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -1.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7622 -2.7402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 1 10 1 0 0 0 0 2 7 1 0 0 0 0 3 11 1 0 0 0 0 12 6 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 M END " t 10 8 1 0 0 1 3 NA 2 1 InChI=1S/C19H22O2/c1-13(19(20)21)15-11-12-16(14-7-3-2-4-8-14)18-10-6-5-9-17(15)18/h5-6,9-14H,2-4,7-8H2,1H3,(H,20,21) CC(C(O)=O)C1=CC=C(C2CCCCC2)C2=C1C=CC=C2 16 VZUGVMQFWFVFBX-UHFFFAOYSA-N 1362 C20H41NO3 343.552 4086 2272-11-9 37.3 ethanolamine oleate 1 used for treatment of pyogenic granuloma f NA 1 1363 C18H34O2 282.468 3400 7.79 -6.37 112-80-1 37.3 1 oleic acid 1 " -INDIGO-08151712092D 20 19 0 0 0 0 0 0 0 0999 V2000 -1.4872 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7723 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2021 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0574 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9170 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7682 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6319 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4831 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3468 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2000 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0617 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9149 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7766 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6298 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4915 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7766 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3448 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0597 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7746 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4895 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 M END " An unsaturated fatty acid that is the most widely distributed and abundant fatty acid in nature. It is used commercially in the preparation of oleates and lotions, and as a pharmaceutical solvent. (Stedman, 26th ed) f 0 15 3 0 0 1 15 NA 2 1 InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- CCCCCCCC\C=C/CCCCCCCC(O)=O 2 1 ZQPPMHVWECSIRJ-KTKRTIGZSA-N 1364 C2H3Br3O 282.757 2731 1.96 -2.05 75-80-9 20.23 0 tribromoethanol " -INDIGO-08151712092D 6 5 0 0 0 0 0 0 0 0999 V2000 -0.3585 -1.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -1.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -1.8641 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 -0.7374 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.7702 -0.7374 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -1.4523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 M END " major descriptor (66-90); on-line search ETHANOL (66-90); INDEX MEDICUS search TRIBROMOETHANOL (66-90) f 0 2 0 0 3 0 1 NA 1 1 InChI=1S/C2H3Br3O/c3-2(4,5)1-6/h6H,1H2 OCC(Br)(Br)Br 0 YFDSDPIBEUFTMI-UHFFFAOYSA-N 1370 C6H12N4O9 284.181 2770 1.75 -2.38 7077-34-1 168.39 1 trolnitrate -nit- " -INDIGO-08151712092D 19 18 0 0 0 0 0 0 0 0999 V2000 0.0000 -3.4741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -3.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -3.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -3.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -3.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -3.8859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -3.8859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -3.4741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -3.4741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -1.5630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -2.6486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5745 -3.8859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -2.6486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5745 -3.8859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 13 18 1 0 0 0 0 13 19 2 0 0 0 0 M CHG 6 11 1 12 1 13 1 14 -1 16 -1 18 -1 M END " synonym Angitrit refers to phosphate; structure #412; RN given refers to parent cpd f 0 6 0 0 0 0 12 NA 13 0 InChI=1S/C6H12N4O9/c11-8(12)17-4-1-7(2-5-18-9(13)14)3-6-19-10(15)16/h1-6H2 [O-][N+](=O)OCCN(CCO[N+]([O-])=O)CCO[N+]([O-])=O 6 HWKQNAWCHQMZHK-UHFFFAOYSA-N 1365 C7H11NO7P2 283.113 2387 -0.77 -1.43 105462-24-6 148.18 0 risedronic acid 22 -dronic acid " -INDIGO-08151712092D 17 17 0 0 0 0 0 0 0 0999 V2000 -0.7145 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.4515 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.6879 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.2765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0174 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.8629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8425 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 -2.6879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.1015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3030 -3.4024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.1015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.8629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 2 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 2 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 17 2 0 0 0 0 M END " A pyridine and diphosphonic acid derivative that acts as a CALCIUM CHANNEL BLOCKER and inhibits BONE RESORPTION. f 5 2 0 0 0 0 4 NA 8 5 InChI=1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6/h1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15) OC(CC1=CN=CC=C1)(P(O)(O)=O)P(O)(O)=O 8 10 IIDJRNMFWXDHID-UHFFFAOYSA-N OFP 1366 C16H13NO4 283.283 2057 2.79 -3.35 574-77-6 93.81 0 papaveroline -verine " -INDIGO-08151712092D 21 23 0 0 0 0 0 0 0 0999 V2000 -1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 11 18 1 0 0 0 0 9 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 4 21 1 0 0 0 0 M END " f 15 1 0 0 0 0 2 NA 5 4 InChI=1S/C16H13NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-4,6-8,18-21H,5H2 OC1=CC2=C(C=C1O)C(CC1=CC(O)=C(O)C=C1)=NC=C2 17 MXQKCNCLQIHHJA-UHFFFAOYSA-N 1367 C16H14FN3O 283.306 98 1.96 -3.56 56287-74-2 58.69 0 afloqualone " -INDIGO-08151712092D 21 23 0 0 0 0 0 0 0 0999 V2000 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 18 19 2 0 0 0 0 8 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 M END " f 12 2 2 0 1 2 1 NA 4 1 InChI=1S/C16H14FN3O/c1-10-4-2-3-5-14(10)20-15(9-17)19-13-7-6-11(18)8-12(13)16(20)21/h2-8H,9,18H2,1H3 CC1=CC=CC=C1N1C(CF)=NC2=C(C=C(N)C=C2)C1=O 18 VDOSWXIDETXFET-UHFFFAOYSA-N 1368 C12H21N5O3 283.332 461 0.93 -2.65 64241-34-5 99.61 0 cadralazine -dralazine " -INDIGO-08151712092D 20 20 0 0 0 0 0 0 0 0999 V2000 -2.1434 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.6235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 5 2 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 M END " t 4 7 1 0 0 1 8 NA 8 3 InChI=1S/C12H21N5O3/c1-4-17(8-9(3)18)11-7-6-10(13-15-11)14-16-12(19)20-5-2/h6-7,9,18H,4-5,8H2,1-3H3,(H,13,14)(H,16,19) CCOC(=O)NNC1=CC=C(N=N1)N(CC)CC(C)O 9 QLTVVOATEHFXLT-UHFFFAOYSA-N 1401 C18H23NO2 285.387 1661 3.37 -3.74 524-99-2 21.7 0 medrylamine " -INDIGO-08151712092D 21 22 0 0 0 0 0 0 0 0999 V2000 -0.7145 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 20 21 1 0 0 0 0 M END " t 12 6 0 0 0 0 7 NA 3 0 InChI=1S/C18H23NO2/c1-19(2)13-14-21-18(15-7-5-4-6-8-15)16-9-11-17(20-3)12-10-16/h4-12,18H,13-14H2,1-3H3 COC1=CC=C(C=C1)C(OCCN(C)C)C1=CC=CC=C1 12 BXCMCXBSUDRYPF-UHFFFAOYSA-N 1369 C19H25NO 283.415 1560 4.13 -4.05 152-02-3 23.47 0 levallorphan -orphan- " -INDIGO-08151712092D 23 26 0 0 0 0 0 0 0 0999 V2000 1.0870 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8015 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3726 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5159 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0409 -1.8629 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4524 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3685 -2.5794 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8700 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4545 -2.5692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0430 -3.2857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1935 -2.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2815 -2.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -3.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3685 -3.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6070 -3.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1065 -2.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2815 -3.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1935 -3.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5180 -3.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1065 -3.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5180 -4.7084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7820 -1.8650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7943 -1.3798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 7 5 1 0 0 0 0 5 8 1 0 0 0 0 5 23 1 6 0 0 0 6 9 1 0 0 0 0 10 7 1 0 0 0 0 7 11 1 0 0 0 0 7 22 1 1 0 0 0 8 12 1 0 0 0 0 10 9 1 1 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 17 20 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 M END " An opioid antagonist with properties similar to those of NALOXONE; in addition it also possesses some agonist properties. It should be used cautiously; levallorphan reverses severe opioid-induced respiratory depression but may exacerbate respiratory depression such as that induced by alcohol or other non-opioid central depressants. (From Martindale, The Extra Pharmacopoeia, 30th ed, p683) f 6 11 2 0 0 0 2 NA 2 1 InChI=1S/C19H25NO/c1-2-10-20-11-9-19-8-4-3-5-16(19)18(20)12-14-6-7-15(21)13-17(14)19/h2,6-7,13,16,18,21H,1,3-5,8-12H2/t16-,18+,19+/m0/s1 OC1=CC2=C(C[C@@H]3[C@@H]4CCCC[C@]24CCN3CC=C)C=C1 20 OZYUPQUCAUTOBP-QXAKKESOSA-N OFM 1374 C17H20N2O2 284.359 2775 2.88 -2.33 89565-68-4 45.33 0 tropisetron -setron " -INDIGO-08151712092D 21 24 0 0 1 0 0 0 0 0999 V2000 -5.6001 -1.0434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7906 -1.2027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0887 -1.0797 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7759 -1.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9101 -2.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0924 -1.6422 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4430 -0.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7791 -0.8221 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4794 -0.3785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9721 -0.9936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4201 -0.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6750 0.4041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6131 -0.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2775 -1.3057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5429 -1.2195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 6 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 2 1 1 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 3 9 1 0 0 0 0 8 10 1 1 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 13 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 M END " An indole derivative and 5-HT3 RECEPTOR antagonist that is used for the prevention of nausea and vomiting. f 8 8 1 0 0 1 3 NA 4 1 InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/t11-,12+,13+ CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C1=CNC2=C1C=CC=C2 21 ZNRGQMMCGHDTEI-ITGUQSILSA-N 1375 C17H20N2O2 284.359 2774 1.18 -2.88 1508-75-4 53.43 0 tropicamide 13 trop- " -INDIGO-08151712092D 21 22 0 0 0 0 0 0 0 0999 V2000 -0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 M END " One of the MUSCARINIC ANTAGONISTS with pharmacologic action similar to ATROPINE and used mainly as an ophthalmic parasympatholytic or mydriatic. t 11 5 1 0 0 1 6 NA 4 1 InChI=1S/C17H20N2O2/c1-2-19(12-14-8-10-18-11-9-14)17(21)16(13-20)15-6-4-3-5-7-15/h3-11,16,20H,2,12-13H2,1H3 CCN(CC1=CC=NC=C1)C(=O)C(CO)C1=CC=CC=C1 14 10 BGDKAVGWHJFAGW-UHFFFAOYSA-N OFP 1376 C7H16N4O4S2 284.35 2568 -0.09 -1.25 19388-87-5 98.82 0 taurolidine " -INDIGO-08151712092D 17 18 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -1.9734 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -1.9734 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9561 -1.8301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4259 -2.7493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4259 -2.7493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9561 -1.8301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 2 0 0 0 0 13 16 2 0 0 0 0 13 17 2 0 0 0 0 M END " f 0 7 0 0 0 0 2 NA 8 2 InChI=1S/C7H16N4O4S2/c12-16(13)3-1-10(5-8-16)7-11-2-4-17(14,15)9-6-11/h8-9H,1-7H2 O=S1(=O)CCN(CN2CCS(=O)(=O)NC2)CN1 14 AJKIRUJIDFJUKJ-UHFFFAOYSA-N 1377 C10H12N4O2S2 284.35 2504 1.1 -2.96 94-19-9 97.97 0 sulfaethidole sulfa- " -INDIGO-08151712092D 18 19 0 0 0 0 0 0 0 0999 V2000 0.5486 -2.3870 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1658 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9601 -3.1014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1351 -3.1014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2631 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8823 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2631 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9775 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1485 -3.1587 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5354 -1.8813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9775 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6920 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9796 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2171 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6920 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6940 -3.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4065 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4085 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 M END " minor descriptor (66-86); on-line & INDEX MEDICUS search SULFATHIAZOLES (66-86); RN given refers to parent cpd f 8 2 0 0 0 0 3 NA 6 2 InChI=1S/C10H12N4O2S2/c1-2-9-12-13-10(17-9)14-18(15,16)8-5-3-7(11)4-6-8/h3-6H,2,11H2,1H3,(H,13,14) CCC1=NN=C(NS(=O)(=O)C2=CC=C(N)C=C2)S1 14 SVYBEBLNQGDRHF-UHFFFAOYSA-N 1378 C13H20N2O3S 284.37 3070 1.98 -4 23964-58-1 67.43 0 articaine 20 -caine " -INDIGO-08151712092D 19 19 0 0 0 0 0 0 0 0999 V2000 0.1719 -3.1441 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1719 -3.9690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5486 -2.7450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8863 -4.3825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5424 -4.3825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2825 -1.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3796 -2.7450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8863 -5.2074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6007 -3.9690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4319 -1.5618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 -1.4677 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8648 -3.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6171 -1.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1638 -5.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1483 -1.9733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4319 -0.7369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5486 -5.1952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8627 -1.5618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2712 -5.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 2 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 11 13 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 17 19 1 0 0 0 0 M END " A thiophene-containing local anesthetic pharmacologically similar to MEPIVACAINE. t 4 7 2 0 0 2 7 NA 5 2 InChI=1S/C13H20N2O3S/c1-5-6-14-9(3)12(16)15-10-8(2)7-19-11(10)13(17)18-4/h7,9,14H,5-6H2,1-4H3,(H,15,16) CCCNC(C)C(=O)NC1=C(SC=C1C)C(=O)OC 9 14 QTGIAADRBBLJGA-UHFFFAOYSA-N OFP 1379 C13H20N2O3S 284.37 1114 2.92 -1.7 73-09-6 49.85 0 etozolin " -INDIGO-08151712092D 19 20 0 0 0 0 0 0 0 0999 V2000 2.3106 -1.8395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5158 -2.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2475 -2.8391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8624 -1.5630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4158 -2.8391 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8624 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1782 -2.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5367 -1.6551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7256 -3.5114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3824 -4.2617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8606 -4.9340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6819 -4.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0251 -4.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5469 -3.4335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2512 -1.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9656 -1.6551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2512 -0.4176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6801 -1.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3946 -1.6551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 3 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 8 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 M END " t 0 9 4 0 0 2 4 NA 5 0 InChI=1S/C13H20N2O3S/c1-3-18-11(16)9-10-14(2)12(17)13(19-10)15-7-5-4-6-8-15/h9,13H,3-8H2,1-2H3 CCOC(=O)C=C1SC(N2CCCCC2)C(=O)N1C 13 ZCKKHYXUQFTBIK-UHFFFAOYSA-N 1380 C16H18N3S 284.4 1763 -1.87 -2.93 61-73-4 19.37 0 methylthioninium chloride 23 " -INDIGO-08151712092D 20 22 0 0 0 0 0 0 0 0999 V2000 2.8578 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -1.5620 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 M CHG 1 10 1 M END " A compound consisting of dark green crystals or crystalline powder, having a bronze-like luster. Solutions in water or alcohol have a deep blue color. Methylene blue is used as a bacteriologic stain and as an indicator. It inhibits GUANYLATE CYCLASE, and has been used to treat cyanide poisoning and to lower levels of METHEMOGLOBIN. f 12 4 0 0 0 0 2 NA 3 0 InChI=1S/C16H18N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10H,1-4H3/q+1 CN(C)C1=CC2=[S+]C3=CC(=CC=C3N=C2C=C1)N(C)C 16 22 RBTBFTRPCNLSDE-UHFFFAOYSA-N OFP 1381 C19H26NO 284.422 366 0.02 -7.22 15585-70-3 9.23 0 bibenzonium " -INDIGO-08151712092D 22 23 0 0 0 0 0 0 0 0999 V2000 -4.4786 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1930 -4.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1930 -4.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4786 -5.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7641 -4.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7641 -4.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0496 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3352 -4.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6207 -3.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3352 -4.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0496 -5.3330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0496 -6.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3352 -6.5706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6207 -6.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6207 -5.3330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9062 -4.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1917 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5227 -4.0956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2372 -3.6831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1102 -4.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9352 -4.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0496 -4.5080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 8 7 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 9 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 8 22 1 0 0 0 0 M CHG 1 18 1 M END " t 12 7 0 0 0 0 7 NA 2 0 InChI=1S/C19H26NO/c1-20(2,3)14-15-21-19(18-12-8-5-9-13-18)16-17-10-6-4-7-11-17/h4-13,19H,14-16H2,1-3H3/q+1 C[N+](C)(C)CCOC(CC1=CC=CC=C1)C1=CC=CC=C1 12 LBRNZQRZDLLIHL-UHFFFAOYSA-N 1382 C17H20N2S 284.42 3761 4.6 -4.11 303-14-0 6.48 0 isopromethazine " -INDIGO-08151712092D 20 22 0 0 0 0 0 0 0 0999 V2000 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 7 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 M END " t 12 5 0 0 0 0 3 NA 2 0 InChI=1S/C17H20N2S/c1-13(12-18(2)3)19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3 CC(CN(C)C)N1C2=CC=CC=C2SC2=C1C=CC=C2 16 CGNHCKZJGQDWBG-UHFFFAOYSA-N 1383 C17H20N2S 284.42 2286 4.6 -4.07 60-87-7 6.48 0 promethazine 272 " -INDIGO-08151712092D 20 22 0 0 0 0 0 0 0 0999 V2000 3.2508 -0.0619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5364 -0.4744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8219 -0.0619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8219 0.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1074 1.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3930 0.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3930 -0.0619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1074 -0.4744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1074 -1.2994 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8219 -1.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5364 -1.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2508 -1.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2508 -2.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5364 -2.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8219 -2.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9653 -0.4744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6798 -0.0619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3943 -0.4744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6798 0.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9653 -1.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 16 1 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 16 20 1 0 0 0 0 M END " A phenothiazine derivative with histamine H1-blocking, antimuscarinic, and sedative properties. It is used as an antiallergic, in pruritus, for motion sickness and sedation, and also in animals. t 12 5 0 0 0 0 3 NA 2 0 InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3 CC(CN1C2=CC=CC=C2SC2=C1C=CC=C2)N(C)C 16 230 PWWVAXIEGOYWEE-UHFFFAOYSA-N OFP 1384 C17H20N2S 284.42 2284 4.6 -4.14 58-40-2 6.48 0 promazine " -INDIGO-08151712092D 20 22 0 0 0 0 0 0 0 0999 V2000 -3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 7 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 M END " A phenothiazine with actions similar to CHLORPROMAZINE but with less antipsychotic activity. It is primarily used in short-term treatment of disturbed behavior and as an antiemetic. f 12 5 0 0 0 0 4 NA 2 0 InChI=1S/C17H20N2S/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)19/h3-6,8-11H,7,12-13H2,1-2H3 CN(C)CCCN1C2=CC=CC=C2SC2=C1C=CC=C2 16 ZGUGWUXLJSTTMA-UHFFFAOYSA-N OFM 1385 C20H28O 284.443 1620 4.94 -4.89 52-76-6 20.23 0 lynestrenol -gest- " -INDIGO-08151712092D 25 28 0 0 0 0 0 0 0 0999 V2000 0.7103 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7103 -1.9775 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7103 -2.8087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4227 -1.5620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0020 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -3.2242 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1352 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4227 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1352 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -2.8087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0020 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 -3.2242 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7144 -4.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -4.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8537 -3.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8537 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -2.3992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -3.6336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7103 -3.6336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 -2.3992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 24 1 6 0 0 0 4 8 1 6 0 0 0 4 9 1 1 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 12 6 1 0 0 0 0 6 13 1 0 0 0 0 6 22 1 1 0 0 0 7 10 1 0 0 0 0 8 14 3 0 0 0 0 12 11 1 0 0 0 0 15 12 1 0 0 0 0 12 23 1 6 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 25 1 1 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 21 1 0 0 0 0 M END " A synthetic progestational hormone used often in mixtures with estrogens as an oral contraceptive (CONTRACEPTIVES, ORAL). f 0 16 2 2 0 0 0 NA 1 1 InChI=1S/C20H28O/c1-3-20(21)13-11-18-17-9-8-14-6-4-5-7-15(14)16(17)10-12-19(18,20)2/h1,6,15-18,21H,4-5,7-13H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1 C[C@]12CC[C@H]3[C@@H](CCC4=CCCC[C@H]34)[C@@H]1CC[C@@]2(O)C#C 21 YNVGQYHLRCDXFQ-XGXHKTLJSA-N 1386 C19H28N2 284.447 1478 5.66 -4.28 5560-72-5 8.17 1 iprindole " -INDIGO-08151712092D 21 23 0 0 0 0 0 0 0 0999 V2000 -0.0737 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6407 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0737 -2.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3552 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6326 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7800 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0697 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6326 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3409 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7800 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3695 -2.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7841 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0697 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3409 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0471 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3695 -4.6265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1945 -2.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0471 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1945 -4.6265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7841 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7841 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 14 18 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 20 21 1 0 0 0 0 M END " A tricyclic antidepressant that has actions and uses similar to those of AMITRIPTYLINE, but has only weak antimuscarinic and sedative effects. (From Martindale, The Extra Pharmacopoeia, 30th ed, p257) f 8 11 0 0 0 0 4 NA 2 0 InChI=1S/C19H28N2/c1-20(2)14-9-15-21-18-12-6-4-3-5-10-16(18)17-11-7-8-13-19(17)21/h7-8,11,13H,3-6,9-10,12,14-15H2,1-2H3 CN(C)CCCN1C2=C(CCCCCC2)C2=CC=CC=C12 14 PLIGPBGDXASWPX-UHFFFAOYSA-N 1388 C10H9ClN4O2S 284.72 2498 0.71 -3.33 80-32-0 97.97 0 sulfachlorpyridazine sulfa- " -INDIGO-08151712092D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.3562 -1.9734 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -2.3869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7697 -1.2590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 -1.2590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -2.3869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -0.7370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 M END " A sulfonamide antimicrobial used for urinary tract infections and in veterinary medicine. f 10 0 0 0 1 0 2 NA 6 2 InChI=1S/C10H9ClN4O2S/c11-9-5-6-10(14-13-9)15-18(16,17)8-3-1-7(12)2-4-8/h1-6H,12H2,(H,14,15) NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=C(Cl)N=N1 15 XOXHILFPRYWFOD-UHFFFAOYSA-N 1389 C7H9ClN2O4S2 284.73 3447 0.11 -2.75 671-88-5 120.32 0 disulfamide -tizide " -INDIGO-08151712092D 16 16 0 0 0 0 0 0 0 0999 V2000 0.3582 -1.4514 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.0379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7718 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1833 -1.4514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -2.2765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -2.2765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.9265 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -3.9265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 -4.6409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 -4.6409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -4.7515 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 M END " f 6 1 0 0 1 0 2 NA 6 2 InChI=1S/C7H9ClN2O4S2/c1-4-2-5(8)7(16(10,13)14)3-6(4)15(9,11)12/h2-3H,1H3,(H2,9,11,12)(H2,10,13,14) CC1=CC(Cl)=C(C=C1S(N)(=O)=O)S(N)(=O)=O 10 RCFKEIREOSXLET-UHFFFAOYSA-N 1390 C16H13ClN2O 284.74 1640 3.38 -3.31 22232-71-9 35.83 0 mazindol " -INDIGO-08151712092D 20 23 0 0 0 0 0 0 0 0999 V2000 -1.1491 0.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9741 0.3314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3866 -0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9741 -1.0975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1491 -1.0975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7366 -0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2290 -1.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5616 -2.3670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8942 -1.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3067 -3.1516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4817 -3.1516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2268 -2.3671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0137 -2.1370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6268 -1.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4114 -1.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5830 -2.6469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9699 -3.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1852 -2.9440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3676 -2.9018 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8124 -1.2987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 4 1 0 0 0 0 5 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 10 1 0 0 0 0 9 12 2 0 0 0 0 7 13 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 14 1 0 0 0 0 13 18 2 0 0 0 0 16 19 1 0 0 0 0 7 20 1 0 0 0 0 M END " Tricyclic anorexigenic agent unrelated to and less toxic than AMPHETAMINE, but with some similar side effects. It inhibits uptake of catecholamines and blocks the binding of cocaine to the dopamine uptake transporter. t 12 3 1 0 1 1 1 NA 3 1 InChI=1S/C16H13ClN2O/c17-12-7-5-11(6-8-12)16(20)14-4-2-1-3-13(14)15-18-9-10-19(15)16/h1-8,20H,9-10H2 OC1(N2CCN=C2C2=CC=CC=C12)C1=CC=C(Cl)C=C1 20 ZPXSCAKFGYXMGA-UHFFFAOYSA-N OFM 1391 C16H13ClN2O 284.74 852 2.96 -4.37 439-14-5 32.67 0 diazepam 176 -azepam " -INDIGO-08151712092D 20 22 0 0 0 0 0 0 0 0999 V2000 -0.7145 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2866 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1157 -3.5600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4279 -3.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4279 -4.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1444 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.2120 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1444 -5.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8568 -3.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8568 -4.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 14 2 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 M END " A benzodiazepine with anticonvulsant, anxiolytic, sedative, muscle relaxant, and amnesic properties and a long duration of action. Its actions are mediated by enhancement of GAMMA-AMINOBUTYRIC ACID activity. f 12 2 2 0 1 2 1 NA 3 0 InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3 CN1C2=CC=C(Cl)C=C2C(=NCC1=O)C1=CC=CC=C1 19 125 AAOVKJBEBIDNHE-UHFFFAOYSA-N OFP 1392 C11H9BrO4 285.093 400 2.51 -4.01 5711-40-0 63.6 0 bromebric acid " -INDIGO-08151712092D 16 16 0 0 0 0 0 0 0 0999 V2000 0.7145 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.2119 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 M END " major descriptor (74-86); on line search ACRYLATES (74-86); INDEX MEDICUS search BROMEBRIC ACID (74-86); RN given refers to parent cpd f 6 1 4 0 1 2 4 NA 4 1 InChI=1S/C11H9BrO4/c1-16-8-4-2-7(3-5-8)11(15)9(12)6-10(13)14/h2-6H,1H3,(H,13,14)/b9-6+ COC1=CC=C(C=C1)C(=O)C(\Br)=C/C(O)=O 9 UPZFHUODAYGHDZ-RMKNXTFCSA-N 1394 C16H12FNO3 285.274 1203 3.25 -3.76 66934-18-7 63.33 0 flunoxaprofen -profen " -INDIGO-08151712092D 21 23 0 0 0 0 0 0 0 0999 V2000 -2.5016 -3.6234 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2161 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -0.7370 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 6 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 M END " f 13 2 1 0 1 1 3 NA 4 1 InChI=1S/C16H12FNO3/c1-9(16(19)20)11-4-7-14-13(8-11)18-15(21-14)10-2-5-12(17)6-3-10/h2-9H,1H3,(H,19,20)/t9-/m0/s1 C[C@H](C(O)=O)C1=CC2=C(OC(=N2)C2=CC=C(F)C=C2)C=C1 17 ARPYQKTVRGFPIS-VIFPVBQESA-N 1395 C10H11N3O5S 285.27 1926 0.79 -3.42 4936-47-4 100.86 0 nifuratel nifur- " -INDIGO-08151712092D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.5325 -4.4894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1823 -4.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5325 -5.3148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1823 -3.2524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1229 -5.8207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2145 -5.8207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4997 -2.7465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8377 -2.7465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1454 -6.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9989 -5.5647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9769 -6.5928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2621 -1.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5694 -1.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5694 -7.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9769 -1.5627 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2842 -6.5928 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9769 -0.7373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6917 -1.9744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9989 -7.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 M CHG 2 15 1 18 -1 M END " Local antiprotozoal and antifungal agent that may also be given orally. f 4 4 2 0 0 2 5 NA 8 0 InChI=1S/C10H11N3O5S/c1-19-6-8-5-12(10(14)18-8)11-4-7-2-3-9(17-7)13(15)16/h2-4,8H,5-6H2,1H3/b11-4+ CSCC1CN(\N=C\C2=CC=C(O2)[N+]([O-])=O)C(=O)O1 13 SRQKTCXJCCHINN-NYYWCZLTSA-N 1396 C17H11N5 285.31 1556 1.7 -3.55 112809-51-5 78.29 0 letrozole 23 -rozole " -INDIGO-08151712092D 22 24 0 0 0 0 0 0 0 0999 V2000 -0.8168 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1024 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8168 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5333 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1024 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6121 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5333 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1044 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7994 -5.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1863 -3.9428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6121 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3265 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5333 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1044 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6306 -5.2202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8680 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3265 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8168 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0410 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8168 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8071 -6.1289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8463 0.1470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 2 0 0 0 0 10 16 2 0 0 0 0 11 17 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 3 0 0 0 0 20 22 3 0 0 0 0 M END " Letrozole is a nonsteroidal competitive inhibitor of the aromatase enzyme system; it inhibits the conversion of androgens to estrogens. Used in treatment of hormonally responsive breast cancer (i.e., estrogen and/or progesterone receptor positive or receptor unknown) f 14 1 0 2 0 0 3 NA 5 0 InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H N#CC1=CC=C(C=C1)C(N1C=NC=N1)C1=CC=C(C=C1)C#N 19 21 HPJKCIUCZWXJDR-UHFFFAOYSA-N OFP 1397 C12H15NO5S 285.31 1131 0.16 -1.29 106560-14-9 87.07 0 faropenem -penem " -INDIGO-08151712092D 21 23 0 0 0 0 0 0 0 0999 V2000 1.5231 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2376 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5231 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8086 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6060 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8086 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6060 -1.9735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4310 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1024 -1.5620 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5231 -1.5620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4310 -1.9735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0144 -3.3819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7913 -0.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1782 -2.0656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.5620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6224 -0.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6060 -1.1485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2160 -1.1771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 7 5 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 9 1 0 0 0 0 11 7 1 0 0 0 0 7 20 1 6 0 0 0 11 8 1 1 0 0 0 8 12 2 0 0 0 0 10 6 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 1 0 0 0 15 11 1 0 0 0 0 11 21 1 1 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 1 0 0 0 16 17 1 0 0 0 0 M END " f 0 8 4 0 0 2 3 NA 6 2 InChI=1S/C12H15NO5S/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6/h5-7,11,14H,2-4H2,1H3,(H,16,17)/t5-,6-,7+,11-/m1/s1 C[C@@H](O)[C@@H]1[C@H]2SC([C@H]3CCCO3)=C(N2C1=O)C(O)=O 14 HGGAKXAHAYOLDJ-FHZUQPTBSA-N 1398 C17H19NO3 285.343 1845 0.57 -1.45 57-27-2 52.93 0 morphine 279 -orphine " -INDIGO-08151712092D 24 28 0 0 0 0 0 0 0 0999 V2000 2.0549 -4.7216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6526 -3.9969 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8252 -3.9969 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0672 -3.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4126 -3.2887 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0287 -4.5676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6526 -2.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4147 -3.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8252 -2.5784 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -2.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8294 -3.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8294 -2.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4126 -1.8702 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0041 -1.1517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6567 -3.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4147 -1.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6567 -2.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8232 -1.1517 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0693 -4.7134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0693 -3.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5396 -0.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2399 -1.8640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8252 -4.8242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2502 -1.3857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 3 23 1 1 0 0 0 4 7 2 0 0 0 0 5 8 1 6 0 0 0 9 5 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 9 7 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 13 9 1 0 0 0 0 9 22 1 1 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 16 1 0 0 0 0 13 18 1 0 0 0 0 13 24 1 6 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 M END " The principal alkaloid in opium and the prototype opiate analgesic and narcotic. Morphine has widespread effects in the central nervous system and on smooth muscle. f 6 9 2 0 0 0 0 NA 4 2 InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1 CN1CC[C@]23[C@H]4OC5=C(O)C=CC(C[C@@H]1[C@@H]2C=C[C@@H]4O)=C35 22 108 BQJCRHHNABKAKU-KBQPJGBKSA-N OFP 1399 C17H19NO3 285.343 1393 0.72 -1.81 466-99-9 49.77 0 hydromorphone 105 -orphone " -INDIGO-08151712092D 24 28 0 0 0 0 0 0 0 0999 V2000 2.0575 -4.7275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6567 -4.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8283 -4.0019 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0698 -3.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4131 -3.2928 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0288 -4.5733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6567 -2.5816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4152 -3.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8283 -2.5816 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0021 -2.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8283 -4.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8283 -2.5816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4131 -1.8725 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0021 -1.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6567 -4.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4152 -1.8725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6567 -2.5816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8263 -1.1531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0719 -4.7193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0719 -3.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5436 -0.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2415 -1.8663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8283 -4.8303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2538 -1.3874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 3 23 1 1 0 0 0 4 7 1 0 0 0 0 5 8 1 6 0 0 0 9 5 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 9 7 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 13 9 1 0 0 0 0 9 22 1 1 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 13 16 1 0 0 0 0 13 18 1 0 0 0 0 13 24 1 6 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 M END " An opioid analgesic made from MORPHINE and used mainly as an analgesic. It has a shorter duration of action than morphine. f 6 10 1 0 0 1 0 NA 4 1 InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,16,19H,3,5-8H2,1H3/t10-,11+,16-,17-/m0/s1 CN1CC[C@@]23[C@H]4OC5=C2C(C[C@@H]1[C@@H]3CCC4=O)=CC=C5O 23 46 WVLOADHCBXTIJK-YNHQPCIGSA-N OFP 1400 C13H19NO4S 285.36 2268 3.37 -2.83 57-66-9 74.68 0 probenecid 14 " -INDIGO-08151712092D 19 19 0 0 0 0 0 0 0 0999 V2000 -0.3583 -3.2120 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7697 -3.9265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 -3.9265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 M END " The prototypical uricosuric agent. It inhibits the renal excretion of organic anions and reduces tubular reabsorption of urate. Probenecid has also been used to treat patients with renal impairment, and, because it reduces the renal tubular excretion of other drugs, has been used as an adjunct to antibacterial therapy. f 6 6 1 0 0 1 6 NA 5 1 InChI=1S/C13H19NO4S/c1-3-9-14(10-4-2)19(17,18)12-7-5-11(6-8-12)13(15)16/h5-8H,3-4,9-10H2,1-2H3,(H,15,16) CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(O)=O 10 14 DBABZHXKTCFAPX-UHFFFAOYSA-N OFP 1402 C17H23N3O 285.391 2331 3.23 -2.56 91-84-9 28.6 0 mepyramine 81 " -INDIGO-08151712092D 21 22 0 0 0 0 0 0 0 0999 V2000 -0.3562 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 15 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 M END " A histamine H1 antagonist. It has mild hypnotic properties and some local anesthetic action and is used for allergies (including skin eruptions) both parenterally and locally. It is a common ingredient of cold remedies. f 11 6 0 0 0 0 7 NA 4 0 InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3 COC1=CC=C(CN(CCN(C)C)C2=CC=CC=N2)C=C1 12 81 YECBIJXISLIIDS-UHFFFAOYSA-N OFM 1403 C16H19N3S 285.41 2315 4.13 -3.35 303-69-5 19.37 0 prothipendyl -pendyl " -INDIGO-08151712092D 20 22 0 0 0 0 0 0 0 0999 V2000 0.3562 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -2.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -4.4484 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4995 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4995 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 2 0 0 0 0 10 14 1 0 0 0 0 10 17 2 0 0 0 0 11 18 1 0 0 0 0 15 19 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 20 2 0 0 0 0 M END " a neuroleptic azaphenothiazine; RN given refers to parent cpd f 11 5 0 0 0 0 4 NA 3 0 InChI=1S/C16H19N3S/c1-18(2)11-6-12-19-13-7-3-4-8-14(13)20-15-9-5-10-17-16(15)19/h3-5,7-10H,6,11-12H2,1-2H3 CN(C)CCCN1C2=C(SC3=CC=CN=C13)C=CC=C2 16 JTTAUPUMOLRVRA-UHFFFAOYSA-N 1404 C16H19N3S 285.41 1507 4.13 -3.31 482-15-5 19.37 0 isothipendyl -pendyl " -INDIGO-08151712092D 20 22 0 0 0 0 0 0 0 0999 V2000 0.0020 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -1.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -4.8620 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 2 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 14 1 0 0 0 0 12 17 2 0 0 0 0 13 18 1 0 0 0 0 15 19 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 20 2 0 0 0 0 M END " t 11 5 0 0 0 0 3 NA 3 0 InChI=1S/C16H19N3S/c1-12(18(2)3)11-19-13-7-4-5-8-14(13)20-15-9-6-10-17-16(15)19/h4-10,12H,11H2,1-3H3 CC(CN1C2=C(SC3=CC=CN=C13)C=CC=C2)N(C)C 16 OQJBSDFFQWMKBQ-UHFFFAOYSA-N 1405 C19H27NO 285.431 3424 4.67 -3.37 359-83-1 23.47 0 pentazocine 8 -azocine " -INDIGO-08151712092D 22 24 0 0 0 0 0 0 0 0999 V2000 1.0993 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7759 -1.4965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3655 -2.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7472 -2.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0491 -1.4965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3655 -2.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0738 -1.6725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6725 -3.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0491 -3.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6367 -2.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7759 -3.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0738 -3.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7801 -2.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6367 -2.9111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7801 -2.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4945 -1.6725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3511 -3.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0676 -2.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7821 -3.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4966 -2.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7821 -4.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3705 -4.2602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 9 4 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 22 1 0 0 0 0 10 14 1 0 0 0 0 12 15 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 4 8 1 0 0 0 0 M END " The first mixed agonist-antagonist analgesic to be marketed. It is an agonist at the kappa and sigma opioid receptors and has a weak antagonist action at the mu receptor. (From AMA Drug Evaluations Annual, 1991, p97) t 6 11 2 0 0 0 2 NA 2 1 InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3 CC1C2CC3=CC=C(O)C=C3C1(C)CCN2CC=C(C)C 16 8 VOKSWYLNZZRQPF-UHFFFAOYSA-N OFP 1407 C10H12ClN5O3 285.69 667 -0.1 -1.65 4291-63-8 119.31 0 cladribine 5 -ribine " -INDIGO-09071710102D 20 22 0 0 0 0 0 0 0 0999 V2000 -3.4695 0.8112 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4695 -0.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7571 -0.4253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1860 -0.4253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7571 -1.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0406 -0.0138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1860 -1.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3282 -1.2503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4695 -1.6638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3282 -0.4253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9004 -1.6638 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6137 -1.6638 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0700 -1.1582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3742 -2.4356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7230 -1.6638 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4569 -2.4356 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4375 -1.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9298 -3.1111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1519 -1.6638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1971 -2.2472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 12 8 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 15 13 1 0 0 0 0 16 14 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 6 0 0 0 16 18 1 1 0 0 0 17 19 1 0 0 0 0 12 20 1 1 0 0 0 M END " An antineoplastic agent used in the treatment of lymphoproliferative diseases including hairy-cell leukemia. f 5 5 0 0 1 0 2 NA 8 3 InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1 NC1=C2N=CN([C@H]3C[C@H](O)[C@@H](CO)O3)C2=NC(Cl)=N1 14 5 PTOAARAWEBMLNO-KVQBGUIXSA-N OFP 1409 C17H16ClNO 285.77 4115 4.28 -3.96 65576-45-6 12.47 0 asenapine 14 -apine " -INDIGO-08151712092D 22 25 0 0 0 0 0 0 0 0999 V2000 -0.4586 -0.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0573 -1.4578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4750 -2.1703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7739 -1.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0573 -2.8828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7739 -2.8828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7719 -3.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4864 -3.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7719 -4.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4844 -2.8828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4864 -4.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1989 -2.8828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -4.7848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4844 -4.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1969 -3.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1989 -4.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9114 -3.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1969 -4.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9114 -2.8869 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9114 -4.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0573 -3.7079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7739 -3.7079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 6 5 1 0 0 0 0 5 7 1 0 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 14 18 2 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 17 20 1 0 0 0 0 M END " t 12 5 0 0 1 0 0 NA 2 0 InChI=1S/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3 CN1CC2C(C1)C1=C(OC3=C2C=CC=C3)C=CC(Cl)=C1 21 5 VSWBSWWIRNCQIJ-UHFFFAOYSA-N OFP 1410 C16H14O5 286.283 1337 3.44 -4.07 81674-79-5 53.99 0 guaimesal -sal " -INDIGO-08151712092D 21 23 0 0 0 0 0 0 0 0999 V2000 0.7083 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -1.3921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7186 -1.9714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -3.2181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7186 -3.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -3.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7186 -4.4587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -3.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 10 14 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 15 20 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 M END " t 12 3 1 0 0 1 3 NA 5 0 InChI=1S/C16H14O5/c1-16(20-14-10-6-5-9-13(14)18-2)19-12-8-4-3-7-11(12)15(17)21-16/h3-10H,1-2H3 COC1=C(OC2(C)OC(=O)C3=CC=CC=C3O2)C=CC=C1 18 PSVDIHULUCLEJE-UHFFFAOYSA-N 1411 C16H14O5 286.283 1333 2.69 -4.23 55482-89-8 61.83 0 guacetisal -sal " -INDIGO-08151712092D 21 22 0 0 0 0 0 0 0 0999 V2000 -0.3542 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3603 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0747 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3603 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0747 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7892 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0747 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7892 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7892 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5036 -3.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5036 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7892 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 M END " tolerated by patients with aspirin-asthma f 12 2 2 0 0 2 6 NA 5 0 InChI=1S/C16H14O5/c1-11(17)20-13-8-4-3-7-12(13)16(18)21-15-10-6-5-9-14(15)19-2/h3-10H,1-2H3 COC1=C(OC(=O)C2=C(OC(C)=O)C=CC=C2)C=CC=C1 16 HSJFYRYGGKLQBT-UHFFFAOYSA-N 1412 C9H10N4O3S2 286.32 2518 1.85 -2.58 32909-92-5 107.2 0 sulfametrole sulfa- " -INDIGO-08151712092D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.0471 -2.3870 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7615 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3664 -3.1014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4586 -3.1014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4760 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3839 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7442 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1290 -1.8813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3839 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0963 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0215 -3.5579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5753 -3.1587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8127 -2.3870 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0963 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0215 -4.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8107 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 16 18 1 0 0 0 0 M END " f 8 1 0 0 0 0 3 NA 7 2 InChI=1S/C9H10N4O3S2/c1-16-9-8(11-17-12-9)13-18(14,15)7-4-2-6(10)3-5-7/h2-5H,10H2,1H3,(H,11,13) COC1=NSN=C1NS(=O)(=O)C1=CC=C(N)C=C1 14 IZOYMGQQVNAMHS-UHFFFAOYSA-N 1413 C14H18N6O 286.339 1898 3.29 -3.38 617-19-6 111.77 0 butazopyridine " -INDIGO-08151712092D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.7883 -2.3884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -2.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2180 -2.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2180 -3.2140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9330 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2180 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -3.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -2.3884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9330 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6478 -0.7374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7883 -3.6257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2180 -3.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9330 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6478 -3.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 M END " f 10 4 0 0 0 0 6 NA 7 2 InChI=1S/C14H18N6O/c1-2-3-8-21-13-7-4-10(9-17-13)19-20-11-5-6-12(15)18-14(11)16/h4-7,9H,2-3,8H2,1H3,(H4,15,16,18)/b20-19+ CCCCOC1=NC=C(C=C1)\N=N\C1=C(N)N=C(N)C=C1 13 WAWDOEHEAULMGC-FMQUCBEESA-N 1497 C17H25NO3 291.391 3216 2.5 -2.3 100-91-4 49.77 0 eucatropine -trop- " -INDIGO-08151712092D 21 22 0 0 0 0 0 0 0 0999 V2000 -0.3585 -3.1013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -2.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -2.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -3.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -1.8641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -1.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7903 -3.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -3.9268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -2.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7903 -1.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -2.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -3.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0754 -1.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2020 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -1.8641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -3.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -1.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -2.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -1.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -1.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 16 20 1 0 0 0 0 18 21 2 0 0 0 0 19 21 1 0 0 0 0 M END " f 6 10 1 0 0 1 4 NA 4 1 InChI=1S/C17H25NO3/c1-12-10-14(11-17(2,3)18(12)4)21-16(20)15(19)13-8-6-5-7-9-13/h5-9,12,14-15,19H,10-11H2,1-4H3 CC1CC(CC(C)(C)N1C)OC(=O)C(O)C1=CC=CC=C1 12 QSAVEGSLJISCDF-UHFFFAOYSA-N 1414 C14H18N6O 286.339 34 0.81 -2.37 136470-78-5 101.88 0 abacavir 38 -cavir " -INDIGO-08151712092D 21 24 0 0 0 0 0 0 0 0999 V2000 -0.3536 -1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -1.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -2.7697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3536 -3.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3609 -2.7697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3609 -1.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6811 -1.3927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3456 -0.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5251 -0.7252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4881 -1.5642 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0754 -1.5321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0754 -0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4879 0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6629 0.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3536 -4.0072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1555 -1.0793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8229 -1.5642 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5680 -2.3488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7430 -2.3488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6076 -1.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2207 -1.8613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 9 1 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 7 1 1 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 12 1 0 0 0 0 13 14 1 0 0 0 0 4 15 1 0 0 0 0 19 10 1 0 0 0 0 16 10 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 17 20 1 1 0 0 0 20 21 1 0 0 0 0 M END " a carbocyclic nucleoside with potent selective anti-HIV activity; structure given in first source f 5 7 2 0 0 0 4 NA 7 3 InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1 NC1=NC(NC2CC2)=C2N=CN([C@@H]3C[C@H](CO)C=C3)C2=N1 18 37 MCGSCOLBFJQGHM-SCZZXKLOSA-N OFP 1415 C18H22O3 286.371 1731 4.63 -5.45 517-18-0 46.53 0 methallenestril -estr- " -INDIGO-08151712092D 21 22 0 0 0 0 0 0 0 0999 V2000 1.3331 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0478 -2.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3331 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6184 -2.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9467 -1.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0478 -3.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7645 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0478 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0942 -1.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6184 -3.2191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6614 -2.2812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9467 -1.0444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8068 -2.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0942 -3.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8068 -3.2191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5194 -1.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5194 -3.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2321 -2.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2321 -3.2191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9467 -3.6307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6614 -3.2191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 M END " t 10 7 1 0 0 1 5 NA 3 1 InChI=1S/C18H22O3/c1-5-16(18(2,3)17(19)20)14-7-6-13-11-15(21-4)9-8-12(13)10-14/h6-11,16H,5H2,1-4H3,(H,19,20) CCC(C1=CC2=C(C=C1)C=C(OC)C=C2)C(C)(C)C(O)=O 12 KHLJKRBMZVNZOC-UHFFFAOYSA-N 1416 C16H22N4O 286.379 2642 2.46 -2.59 91-85-0 41.49 0 thonzylamine " -INDIGO-08151712092D 21 22 0 0 0 0 0 0 0 0999 V2000 -0.3562 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 18 2 0 0 0 0 14 19 2 0 0 0 0 15 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 M END " major descriptor (72-84); file-maintained to PYRIMIDINES f 10 6 0 0 0 0 7 NA 5 0 InChI=1S/C16H22N4O/c1-19(2)11-12-20(16-17-9-4-10-18-16)13-14-5-7-15(21-3)8-6-14/h4-10H,11-13H2,1-3H3 COC1=CC=C(CN(CCN(C)C)C2=NC=CC=N2)C=C1 12 GULNIHOSWFYMRN-UHFFFAOYSA-N 1417 C19H26O2 286.415 215 3.01 -4.03 63-05-8 34.14 0 androstenedione andr- " -INDIGO-08151712092D 24 27 0 0 0 0 0 0 0 0999 V2000 -0.7124 -2.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -3.2242 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0020 -2.8087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7124 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -3.2242 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0020 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -4.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -4.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 -3.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -2.8087 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7144 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -1.9775 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8517 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8517 -4.4689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -2.3992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -3.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -3.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 23 1 6 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 22 1 1 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 9 14 1 0 0 0 0 10 14 1 0 0 0 0 15 11 1 0 0 0 0 11 16 1 0 0 0 0 11 24 1 6 0 0 0 15 13 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 1 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 M END " A delta-4 C19 steroid that is produced not only in the TESTIS, but also in the OVARY and the ADRENAL CORTEX. Depending on the tissue type, androstenedione can serve as a precursor to TESTOSTERONE as well as ESTRONE and ESTRADIOL. f 0 15 4 0 0 2 0 NA 2 0 InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1 C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O 22 AEMFNILZOJDQLW-QAGGRKNESA-N 1418 C17H22N2S 286.44 2617 3.78 -3.51 86-12-4 6.48 0 thenalidine " -INDIGO-08151712092D 20 22 0 0 0 0 0 0 0 0999 V2000 -0.0471 -2.3863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7613 -1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6672 -1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -3.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4755 -2.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6672 -1.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3835 -2.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7634 -3.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6672 -3.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7416 -3.1578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1284 -1.8808 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3835 -0.7368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0956 -1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7634 -4.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6672 -4.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5745 -3.1578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8119 -2.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0956 -1.1481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -4.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8099 -0.7368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 15 19 1 0 0 0 0 16 17 2 0 0 0 0 18 20 1 0 0 0 0 M END " antihistaminic, antipruritic; RN in Chemline for thenalidine calcium: 67250-62-8; structure f 10 7 0 0 0 0 4 NA 2 0 InChI=1S/C17H22N2S/c1-18-11-9-16(10-12-18)19(14-17-8-5-13-20-17)15-6-3-2-4-7-15/h2-8,13,16H,9-12,14H2,1H3 CN1CCC(CC1)N(CC1=CC=CS1)C1=CC=CC=C1 15 KLOHYVOVXOUKQI-UHFFFAOYSA-N 1419 C20H30O 286.459 2831 6.4 -4.58 68-26-8 20.23 1 retinol 40 -retin- " -INDIGO-08151712092D 21 21 0 0 0 0 0 0 0 0999 V2000 -2.1467 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4318 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8616 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7169 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8616 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5745 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7169 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5745 -3.2139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5745 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2914 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2914 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5745 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2894 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0647 -2.5867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6481 -3.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 M END " Retinol and derivatives of retinol that play an essential role in metabolic functioning of the retina, the growth of and differentiation of epithelial tissue, the growth of bone, reproduction, and the immune response. Dietary vitamin A is derived from a variety of CAROTENOIDS found in plants. It is enriched in the liver, egg yolks, and the fat component of dairy products. f 0 10 10 0 0 0 5 NA 1 1 InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+ C\C(=C/CO)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C 9 39 FPIPGXGPPPQFEQ-OVSJKPMPSA-N OFP 1420 C15H11ClN2O2 286.72 2015 2.31 -3.51 604-75-1 61.69 0 oxazepam 15 -azepam " -INDIGO-08151712092D 20 22 0 0 0 0 0 0 0 0999 V2000 2.1904 -2.3870 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4760 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7615 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4760 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0450 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7615 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2395 -2.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0450 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -2.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4749 -3.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3839 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4749 -3.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1894 -2.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3839 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1925 -2.1311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1894 -4.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9038 -3.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0983 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9038 -3.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 12 9 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 19 2 0 0 0 0 17 20 2 0 0 0 0 18 20 1 0 0 0 0 M END " A benzodiazepine used in the treatment of anxiety, alcohol withdrawal, and insomnia. t 12 1 2 0 1 2 1 NA 4 2 InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19) OC1N=C(C2=CC=CC=C2)C2=CC(Cl)=CC=C2NC1=O 19 7 ADIMAYPTOBDMTL-UHFFFAOYSA-N OFP 1421 C10H11BrN2O3 287.113 393 1.09 -2.47 561-86-4 75.27 0 brallobarbital -barb- " -INDIGO-08151712092D 16 16 0 0 0 0 0 0 0 0999 V2000 -0.0061 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7186 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 -1.9735 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.7186 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7186 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7206 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -4.0370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -2.3747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 11 15 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 M END " f 0 3 7 0 1 3 4 NA 5 2 InChI=1S/C10H11BrN2O3/c1-3-4-10(5-6(2)11)7(14)12-9(16)13-8(10)15/h3H,1-2,4-5H2,(H2,12,13,14,15,16) BrC(=C)CC1(CC=C)C(=O)NC(=O)NC1=O 11 DYODAJAEQDVYFX-UHFFFAOYSA-N 1422 C12H8Cl2O2S 287.15 3227 5.19 -4.19 97-24-5 40.46 1 fenticlor " -INDIGO-08151712092D 17 18 0 0 0 0 0 0 0 0999 V2000 -0.3582 -1.5620 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -4.0370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3558 -1.9752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0703 -1.5627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3558 -2.8003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0703 -3.2128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7847 -2.8003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7847 -1.9752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0703 -0.7377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0703 -4.0378 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 1 10 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 11 15 1 0 0 0 0 11 10 2 0 0 0 0 10 12 1 0 0 0 0 11 16 1 0 0 0 0 13 17 1 0 0 0 0 M END " f 12 0 0 0 2 0 2 NA 2 2 InChI=1S/C12H8Cl2O2S/c13-7-1-3-9(15)11(5-7)17-12-6-8(14)2-4-10(12)16/h1-6,15-16H OC1=C(SC2=C(O)C=CC(Cl)=C2)C=C(Cl)C=C1 12 ANUSOIHIIPAHJV-UHFFFAOYSA-N 1423 C8H19NO6P2 287.189 1431 0.25 -1.36 124351-85-5 127.09 0 incadronic acid -dronic acid " -INDIGO-08151712092D 17 17 0 0 0 0 0 0 0 0999 V2000 0.9273 -2.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2129 -2.6879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6418 -2.6879 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.9273 -1.4514 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.5015 -2.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2303 -3.4023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3562 -2.2764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0553 -3.4023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1024 -1.4514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6418 -1.0379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5159 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0174 -2.9212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6858 -1.4719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8424 -2.9212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3583 -2.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1720 -1.4719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 17 1 0 0 0 0 M END " increases serum 1,25-dihydroxyvitamin D in rats via stimulating renal 1-hydroxylase activity; structure given in first source f 0 8 0 0 0 0 4 NA 7 5 InChI=1S/C8H19NO6P2/c10-16(11,12)8(17(13,14)15)9-7-5-3-1-2-4-6-7/h7-9H,1-6H2,(H2,10,11,12)(H2,13,14,15) OP(O)(=O)C(NC1CCCCCC1)P(O)(O)=O 6 LWRDQHOZTAOILO-UHFFFAOYSA-N 1424 C9H14N5O4P 287.216 2592 -1.16 -2.19 147127-20-6 136.38 0 tenofovir -fovir " -INDIGO-08151712092D 19 20 0 0 0 0 0 0 0 0999 V2000 0.3562 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -2.7985 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3583 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9735 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0881 -2.6879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9131 -2.6879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 6 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 19 2 0 0 0 0 M END " An adenine analog REVERSE TRANSCRIPTASE INHIBITOR with antiviral activity against HIV-1 and HEPATITIS B. It is used to treat HIV INFECTIONS and CHRONIC HEPATITIS B, in combination with other ANTIVIRAL AGENTS, due to the emergence of ANTIVIRAL DRUG RESISTANCE when it is used alone. f 5 4 0 0 0 0 5 NA 9 3 InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1 C[C@H](CN1C=NC2=C(N)N=CN=C12)OCP(O)(O)=O 11 SGOIRFVFHAKUTI-ZCFIWIBFSA-N OFP 1425 C10H13N3O5S 287.29 1929 -1.43 -3 23256-30-6 106.02 0 nifurtimox nifur- " -INDIGO-08151712092D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.6207 -1.5097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0942 -1.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3376 -1.9214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8091 -1.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3376 -2.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0505 -1.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4626 -2.0156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0754 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6207 -3.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0505 -3.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7674 -1.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1467 -1.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9071 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7674 -2.7469 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8616 -1.9214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5786 -2.6035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0501 -3.5233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8616 -2.7469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5765 -1.5097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 11 14 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 2 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 M CHG 2 15 1 19 -1 M END " A nitrofuran thiazine that has been used against TRYPANOSOMIASIS. t 4 5 1 0 0 1 3 NA 8 0 InChI=1S/C10H13N3O5S/c1-8-7-19(16,17)5-4-12(8)11-6-9-2-3-10(18-9)13(14)15/h2-3,6,8H,4-5,7H2,1H3/b11-6+ CC1CS(=O)(=O)CCN1\N=C\C1=CC=C(O1)[N+]([O-])=O 13 ARFHIAQFJWUCFH-IZZDOVSWSA-N ONP 1426 C14H13N3O2S 287.34 3574 1.01 -2.53 73384-60-8 67.87 0 sulmazole " -INDIGO-08151712092D 20 22 0 0 0 0 0 0 0 0999 V2000 1.0706 -4.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -4.0369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -2.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.5620 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4995 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4995 -2.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 M END " f 12 2 0 0 0 0 3 NA 5 1 InChI=1S/C14H13N3O2S/c1-19-12-8-9(20(2)18)5-6-10(12)13-16-11-4-3-7-15-14(11)17-13/h3-8H,1-2H3,(H,15,16,17) COC1=C(C=CC(=C1)S(C)=O)C1=NC2=C(N1)N=CC=C2 17 XMFCOYRWYYXZMY-UHFFFAOYSA-N 1428 C17H21NO3 287.359 2390 1.65 -3.21 26652-09-5 72.72 0 ritodrine -drine " -INDIGO-08151712092D 21 22 0 0 0 0 0 0 0 0999 V2000 1.4289 -1.5620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 -1.9735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4289 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 1 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 1 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 M END " An adrenergic beta-2 agonist used to control PREMATURE LABOR. f 12 5 0 0 0 0 6 NA 4 4 InChI=1S/C17H21NO3/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13/h2-9,12,17-21H,10-11H2,1H3/t12-,17-/m1/s1 C[C@@H](NCCC1=CC=C(O)C=C1)[C@@H](O)C1=CC=C(O)C=C1 12 IOVGROKTTNBUGK-SJKOYZFVSA-N OFM 1429 C17H21NO3 287.359 1272 1.02 -2.23 357-70-0 41.93 0 galantamine 52 " -INDIGO-08151712092D 22 25 0 0 0 0 0 0 0 0999 V2000 2.1358 -3.4341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8505 -3.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4211 -3.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -3.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4211 -2.1911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -3.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -4.2655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -1.7754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -3.4361 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0020 -2.1911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -4.2655 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4232 -3.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4232 -2.6355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2969 -1.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4232 -4.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1358 -3.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4232 -2.1911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1283 -1.4211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1358 -4.2655 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5891 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8505 -4.6791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -5.0907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 9 6 1 1 0 0 0 6 10 1 0 0 0 0 11 7 1 0 0 0 0 8 10 2 0 0 0 0 11 9 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 22 1 6 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 19 15 1 0 0 0 0 19 16 1 0 0 0 0 17 18 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 1 0 0 0 M END " A benzazepine derived from norbelladine. It is found in GALANTHUS and other AMARYLLIDACEAE. It is a cholinesterase inhibitor that has been used to reverse the muscular effects of GALLAMINE TRIETHIODIDE and TUBOCURARINE and has been studied as a treatment for ALZHEIMER DISEASE and other central nervous system disorders. f 6 9 2 0 0 0 1 NA 4 1 InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1 COC1=CC=C2CN(C)CC[C@@]34C=C[C@H](O)C[C@@H]3OC1=C24 19 18 ASUTZQLVASHGKV-JDFRZJQESA-N OFP 6150 C8H12N4O3S 244.27 5659 0.87 -3.05 42116-76-7 82.22 0 carnidazole -nidazole " -INDIGO-07272214432D 16 16 0 0 0 0 0 0 0 0999 V2000 -0.2691 -3.4225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4454 -3.8350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1598 -3.4225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1598 -2.5975 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8743 -3.8350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5888 -3.4225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3033 -3.8350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0177 -3.4225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1040 -2.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4909 -2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9109 -2.4305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3234 -3.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7714 -3.7581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9429 -4.5650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7276 -4.8200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3298 -5.1171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 9 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 M CHG 2 14 1 15 -1 M END " f 3 4 1 0 0 1 5 NA 7 1 InChI=1S/C8H12N4O3S/c1-6-10-5-7(12(13)14)11(6)4-3-9-8(16)15-2/h5H,3-4H2,1-2H3,(H,9,16) COC(=S)NCCN1C(C)=NC=C1[N+]([O-])=O 7 OVEVHVURWWTPFC-UHFFFAOYSA-N 1430 C17H21NO3 287.359 1103 3.43 -3.87 41340-25-4 62.32 0 etodolac 121 -ac " -INDIGO-08151712092D 21 23 0 0 0 0 0 0 0 0999 V2000 1.4289 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 M END " A non-steroidal anti-inflammatory agent and cyclooxygenase-2 (COX-2) inhibitor with potent analgesic and anti-arthritic properties. It has been shown to be effective in the treatment of OSTEOARTHRITIS; RHEUMATOID ARTHRITIS; ANKYLOSING SPONDYLITIS; and in the alleviation of postoperative pain (PAIN, POSTOPERATIVE). t 8 8 1 0 0 1 4 NA 4 2 InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20) CCC1=CC=CC2=C1NC1=C2CCOC1(CC)CC(O)=O 15 80 NNYBQONXHNTVIJ-UHFFFAOYSA-N OFP 1431 C16H21N3O2 287.363 2869 1.29 -3.18 139264-17-8 57.36 0 zolmitriptan 50 -triptan " -INDIGO-08151712092D 21 23 0 0 0 0 0 0 0 0999 V2000 1.7790 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4934 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7790 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1997 -1.1628 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0625 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4934 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9142 -0.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1997 -1.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0625 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3501 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4934 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3501 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3664 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3664 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0809 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7954 -2.3870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4484 -1.8813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0615 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1321 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8947 -3.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9162 -2.1311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 16 15 1 1 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 M END " an antimigraine compound; a serotonin (5HT)-1D receptor agonist f 8 7 1 0 0 1 5 NA 5 2 InChI=1S/C16H21N3O2/c1-19(2)6-5-12-9-17-15-4-3-11(8-14(12)15)7-13-10-21-16(20)18-13/h3-4,8-9,13,17H,5-7,10H2,1-2H3,(H,18,20)/t13-/m0/s1 CN(C)CCC1=CNC2=C1C=C(C[C@H]1COC(=O)N1)C=C2 16 25 ULSDMUVEXKOYBU-ZDUSSCGKSA-N OFP 1432 C21H21N 287.406 1872 5.52 -6.1 65472-88-0 3.24 1 naftifine 12 " -INDIGO-08151712092D 22 24 0 0 0 0 0 0 0 0999 V2000 1.4309 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -3.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7185 -3.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -4.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7185 -4.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -4.8742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -4.8742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -3.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -4.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8537 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8537 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 11 13 2 0 0 0 0 12 16 1 0 0 0 0 14 17 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 M END " allylamine der; RN given refers to unlabeled parent cpd f 16 3 2 0 0 0 5 NA 1 0 InChI=1S/C21H21N/c1-22(16-8-11-18-9-3-2-4-10-18)17-20-14-7-13-19-12-5-6-15-21(19)20/h2-15H,16-17H2,1H3/b11-8+ CN(C\C=C\C1=CC=CC=C1)CC1=CC=CC2=CC=CC=C12 18 12 OZGNYLLQHRPOBR-DHZHZOJOSA-N OFP 1433 C21H21N 287.406 765 5.16 -4.33 129-03-3 3.24 1 cyproheptadine 42 -tadine " -INDIGO-08151712092D 22 25 0 0 0 0 0 0 0 0999 V2000 -0.0021 -6.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -5.2304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7185 -4.8189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -4.8189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7185 -3.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -3.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -3.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -2.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7103 -2.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -2.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7103 -1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4227 -2.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 -2.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4135 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4227 -1.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -2.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4176 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 -1.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1392 -2.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1392 -1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 2 0 0 0 0 15 18 2 0 0 0 0 16 21 1 0 0 0 0 17 21 2 0 0 0 0 19 22 2 0 0 0 0 20 22 1 0 0 0 0 M END " A serotonin antagonist and a histamine H1 blocker used as antipruritic, appetite stimulant, antiallergic, and for the post-gastrectomy dumping syndrome, etc. f 12 5 4 0 0 0 0 NA 1 0 InChI=1S/C21H21N/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11H,12-15H2,1H3 CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=C1C=CC=C2 22 41 JJCFRYNCJDLXIK-UHFFFAOYSA-N OFP 1434 C17H25N3O 287.407 3480 4.18 -3.42 551-01-9 37.39 0 rhodoquine " -INDIGO-08151712092D 21 22 0 0 0 0 0 0 0 0999 V2000 1.0730 -1.1488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3584 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0730 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7856 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3604 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7856 -3.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5003 -1.9740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3604 -3.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -1.1488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0730 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5003 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2129 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3543 -3.6348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5003 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2129 -3.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 -3.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2150 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5003 -2.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 M END " f 9 8 0 0 0 0 8 NA 4 1 InChI=1S/C17H25N3O/c1-4-20(5-2)11-7-10-18-16-13-15(21-3)12-14-8-6-9-19-17(14)16/h6,8-9,12-13,18H,4-5,7,10-11H2,1-3H3 CCN(CC)CCCNC1=C2N=CC=CC2=CC(OC)=C1 11 WIPRQKODGRKUEW-UHFFFAOYSA-N 1435 C17H25N3O 287.407 2321 3.29 -3.51 5696-09-3 42.16 0 proxazole " -INDIGO-08151712092D 21 22 0 0 0 0 0 0 0 0999 V2000 1.6213 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6213 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9069 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6407 -3.1587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2538 -1.8813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0523 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1924 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4299 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0523 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7647 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9069 -3.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7647 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6213 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3358 -3.5702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0502 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3358 -4.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7647 -3.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0502 -4.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 12 15 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 M END " t 8 9 0 0 0 0 8 NA 4 0 InChI=1S/C17H25N3O/c1-4-15(14-10-8-7-9-11-14)17-18-16(21-19-17)12-13-20(5-2)6-3/h7-11,15H,4-6,12-13H2,1-3H3 CCC(C1=NOC(CCN(CC)CC)=N1)C1=CC=CC=C1 11 OLTAWOVKGWWERU-UHFFFAOYSA-N 1436 C19H29NO 287.447 2276 4.59 -4.47 77-37-2 23.47 0 procyclidine -clidine " -INDIGO-08151712092D 21 23 0 0 0 0 0 0 0 0999 V2000 -0.4556 -2.4267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3694 -2.4267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8692 -1.7123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8692 -3.1412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7808 -3.1412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6942 -1.7123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4556 -0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6942 -3.1412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4556 -3.8536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6058 -3.1412 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1056 -0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8692 -0.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1056 -3.8536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8692 -4.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1115 -2.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1115 -3.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6942 -0.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6942 -4.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8833 -2.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8833 -3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0431 -1.7123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 19 20 1 0 0 0 0 1 21 1 0 0 0 0 M END " A muscarinic antagonist that crosses the blood-brain barrier and is used in the treatment of drug-induced extrapyramidal disorders and in parkinsonism. t 6 13 0 0 0 0 5 NA 2 1 InChI=1S/C19H29NO/c21-19(17-9-3-1-4-10-17,18-11-5-2-6-12-18)13-16-20-14-7-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2 OC(CCN1CCCC1)(C1CCCCC1)C1=CC=CC=C1 14 WYDUSKDSKCASEF-UHFFFAOYSA-N OFM 1437 C19H29NO 287.447 763 4.59 -4.5 77-39-4 23.47 0 cycrimine " -INDIGO-08151712092D 21 23 0 0 0 0 0 0 0 0999 V2000 -0.7615 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -2.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4760 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7615 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6694 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7421 -4.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1290 -3.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4760 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3839 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5733 -4.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8128 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4760 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0963 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3839 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7615 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8128 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0963 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8128 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 14 18 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 20 21 1 0 0 0 0 M END " t 6 13 0 0 0 0 5 NA 2 1 InChI=1S/C19H29NO/c21-19(18-11-5-6-12-18,17-9-3-1-4-10-17)13-16-20-14-7-2-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2 OC(CCN1CCCCC1)(C1CCCC1)C1=CC=CC=C1 14 SWRUZBWLEWHWRI-UHFFFAOYSA-N OFM 1438 C11H15Cl2N5 288.18 620 3.22 -3.55 537-21-3 83.79 0 chlorproguanil " -INDIGO-08151712092D 18 18 0 0 0 0 0 0 0 0999 V2000 -0.7144 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -0.7370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -2.3869 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 M END " dichloro-derivative of chloroguanide; RN given refers to parent cpd; structure f 6 3 2 0 2 2 2 NA 5 5 InChI=1S/C11H15Cl2N5/c1-6(2)16-10(14)18-11(15)17-7-3-4-8(12)9(13)5-7/h3-6H,1-2H3,(H5,14,15,16,17,18) CC(C)NC(=N)NC(=N)NC1=CC(Cl)=C(Cl)C=C1 12 ISZNZKHCRKXXAU-UHFFFAOYSA-N 1439 C13H21O5P 288.28 3249 1.73 -2.98 258516-89-1 75.99 0 fospropofol " -INDIGO-08151712092D 19 19 0 0 0 0 0 0 0 0999 V2000 0.3562 -1.8629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.3614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.8629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -3.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -3.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.4514 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.3614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -4.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.3614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -4.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3736 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.8629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1987 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -3.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -2.5364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -5.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -3.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.5364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 2 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 17 1 0 0 0 0 M END " f 6 7 0 0 0 0 6 NA 5 2 InChI=1S/C13H21O5P/c1-9(2)11-6-5-7-12(10(3)4)13(11)17-8-18-19(14,15)16/h5-7,9-10H,8H2,1-4H3,(H2,14,15,16) CC(C)C1=CC=CC(C(C)C)=C1OCOP(O)(O)=O 8 QVNNONOFASOXQV-UHFFFAOYSA-N OFM 1441 C14H16N4O3 288.307 2209 0.99 -2.38 19562-30-2 86.63 0 piromidic acid -oxacin " -INDIGO-08151712092D 21 23 0 0 0 0 0 0 0 0999 V2000 -1.0239 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7385 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0239 -1.9740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3113 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7365 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3113 -3.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4014 -1.9740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7365 -3.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0239 -3.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4014 -3.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1140 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4532 -3.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0239 -4.4620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1140 -3.2211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8286 -1.9781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1679 -3.2211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4532 -4.4600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4819 -2.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0969 -1.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1658 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9283 -1.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 21 1 0 0 0 0 M END " Antibacterial against mainly gram negative organisms. It is used for urinary tract and intestinal infections. f 4 6 4 0 0 2 3 NA 7 1 InChI=1S/C14H16N4O3/c1-2-17-8-10(13(20)21)11(19)9-7-15-14(16-12(9)17)18-5-3-4-6-18/h7-8H,2-6H2,1H3,(H,20,21) CCN1C=C(C(O)=O)C(=O)C2=CN=C(N=C12)N1CCCC1 17 RCIMBBZXSXFZBV-UHFFFAOYSA-N 1442 C12H16O6S 288.31 3498 3.94 -3.03 58416-00-5 93.06 0 protiofate " -INDIGO-08151712092D 19 19 0 0 0 0 0 0 0 0999 V2000 1.3848 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0996 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3848 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6698 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8146 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4015 -2.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0143 -1.4687 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5295 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8747 -3.4229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4302 -2.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6678 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2444 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9157 -3.4147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3827 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0976 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3827 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8146 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5295 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2444 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 M END " f 4 6 2 0 0 2 8 NA 6 2 InChI=1S/C12H16O6S/c1-3-5-17-11(15)9-7(13)8(14)10(19-9)12(16)18-6-4-2/h13-14H,3-6H2,1-2H3 CCCOC(=O)C1=C(O)C(O)=C(S1)C(=O)OCCC 9 GUFHWUFYAOUKTI-UHFFFAOYSA-N 1443 C19H16N2O 288.35 919 3.92 -4.71 51484-40-3 41.99 0 difenpiramide " -INDIGO-08151712092D 22 24 0 0 0 0 0 0 0 0999 V2000 0.7144 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 M END " non-steroidal anti-inflammatory agent; do not confuse with herbicide diphenamid; RN given refers to parent cpd; structure f 17 1 1 0 0 1 4 NA 3 1 InChI=1S/C19H16N2O/c22-19(21-18-8-4-5-13-20-18)14-15-9-11-17(12-10-15)16-6-2-1-3-7-16/h1-13H,14H2,(H,20,21,22) O=C(CC1=CC=C(C=C1)C1=CC=CC=C1)NC1=CC=CC=N1 20 PWHROYKAGRUWDQ-UHFFFAOYSA-N 1444 C18H24O3 288.387 3187 3.2 -3.38 50-27-1 60.69 0 estriol 1 estr- " -INDIGO-08151712092D 24 27 0 0 0 0 0 0 0 0999 V2000 1.0686 -1.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -1.9776 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0686 -2.8087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7810 -1.5620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3562 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.2243 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4935 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4935 -1.9776 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3562 -1.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.8087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3562 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2079 -1.5640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -3.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -4.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 -4.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4955 -3.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4955 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2100 -4.4690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -2.3993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -3.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 24 1 6 0 0 0 4 8 1 1 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 22 1 1 0 0 0 9 7 1 0 0 0 0 9 13 1 6 0 0 0 11 10 1 0 0 0 0 11 14 1 0 0 0 0 11 23 1 6 0 0 0 12 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 M END " A hydroxylated metabolite of ESTRADIOL or ESTRONE that has a hydroxyl group at C3, 16-alpha, and 17-beta position. Estriol is a major urinary estrogen. During PREGNANCY, a large amount of estriol is produced by the PLACENTA. Isomers with inversion of the hydroxyl group or groups are called epiestriol. f 6 12 0 0 0 0 0 NA 3 3 InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1 C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(O)=C4)[C@@H]1C[C@@H](O)[C@@H]2O 20 1 PROQIPRRNZUXQM-ZXXIGWHRSA-N 1445 C12H16O4S2 288.38 1627 3.52 -3.8 59937-28-9 52.6 0 malotilate " -INDIGO-08151712092D 18 18 0 0 0 0 0 0 0 0999 V2000 -0.4035 -2.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3114 -3.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4035 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1185 -3.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0263 -2.6486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3114 -3.8859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3114 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1185 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7740 -2.5544 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3868 -3.8326 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7412 -3.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0263 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4561 -3.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2185 -3.8326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4561 -2.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7412 -3.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7412 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0263 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 14 2 0 0 0 0 M END " f 0 6 6 0 0 2 6 NA 4 0 InChI=1S/C12H16O4S2/c1-7(2)15-10(13)9(11(14)16-8(3)4)12-17-5-6-18-12/h5-8H,1-4H3 CC(C)OC(=O)C(C(=O)OC(C)C)=C1SC=CS1 10 YPIQVCUJEKAZCP-UHFFFAOYSA-N 1446 C17H24N2O2 288.391 2127 2.53 -3.19 1156-05-4 49.41 0 phenglutarimide " -INDIGO-08151712092D 21 22 0 0 0 0 0 0 0 0999 V2000 0.3623 -3.4719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -3.8711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3623 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.4576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3623 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0768 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7953 -3.8588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.6326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0666 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0768 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7933 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5077 -3.4453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0666 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7933 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5057 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5057 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 11 17 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 17 20 2 0 0 0 0 18 21 2 0 0 0 0 19 21 1 0 0 0 0 M END " t 6 9 2 0 0 2 6 NA 4 1 InChI=1S/C17H24N2O2/c1-3-19(4-2)13-12-17(14-8-6-5-7-9-14)11-10-15(20)18-16(17)21/h5-9H,3-4,10-13H2,1-2H3,(H,18,20,21) CCN(CC)CCC1(CCC(=O)NC1=O)C1=CC=CC=C1 14 BFMBKRQFMIILCH-UHFFFAOYSA-N 1447 C20H20N2 288.394 3996 5.03 -5.32 75437-14-8 24.92 1 milverine -verine " -INDIGO-08151712092D 22 24 0 0 0 0 0 0 0 0999 V2000 -0.3562 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -6.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -6.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 M END " f 17 3 0 0 0 0 6 NA 2 1 InChI=1S/C20H20N2/c1-3-7-17(8-4-1)20(18-9-5-2-6-10-18)13-16-22-19-11-14-21-15-12-19/h1-12,14-15,20H,13,16H2,(H,21,22) C(CC(C1=CC=CC=C1)C1=CC=CC=C1)NC1=CC=NC=C1 18 KMZHYAUKFHLFNY-UHFFFAOYSA-N 1448 C19H28O2 288.431 2607 3.41 -3.94 58-22-0 37.3 0 testosterone 52 -testosterone " -INDIGO-08151712092D 24 27 0 0 0 0 0 0 0 0999 V2000 -0.7124 -2.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -3.2242 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0020 -2.8087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7124 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -3.2242 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0020 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -4.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -4.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 -3.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -2.8087 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7144 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -1.9775 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8517 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8517 -4.4689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -1.5620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8517 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -2.3992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -3.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -3.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 23 1 6 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 22 1 1 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 9 14 1 0 0 0 0 10 14 1 0 0 0 0 15 11 1 0 0 0 0 11 16 1 0 0 0 0 11 24 1 6 0 0 0 15 13 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 1 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 1 0 0 0 M END " A potent androgenic steroid and major product secreted by the LEYDIG CELLS of the TESTIS. Its production is stimulated by LUTEINIZING HORMONE from the PITUITARY GLAND. In turn, testosterone exerts feedback control of the pituitary LH and FSH secretion. Depending on the tissues, testosterone can be further converted to DIHYDROTESTOSTERONE or ESTRADIOL. f 0 16 3 0 0 1 0 NA 2 1 InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O 21 38 MUMGGOZAMZWBJJ-DYKIIFRCSA-N OFP 1449 C19H28O2 288.431 1970 3.41 -3.98 514-61-4 37.3 0 methylestrenolone -gest- " -INDIGO-08151712092D 25 28 0 0 0 0 0 0 0 0999 V2000 1.4248 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -1.9775 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4248 -2.8087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1372 -1.5620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7124 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -3.2242 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8496 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8496 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.8087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7124 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -3.2242 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -4.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 -4.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -3.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8537 -4.4689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -2.3992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.6336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -3.6336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -2.3992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 24 1 6 0 0 0 4 8 1 6 0 0 0 4 9 1 1 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 12 6 1 0 0 0 0 6 13 1 0 0 0 0 6 22 1 1 0 0 0 7 10 1 0 0 0 0 12 11 1 0 0 0 0 14 12 1 0 0 0 0 12 23 1 6 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 25 1 1 0 0 0 15 16 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 M END " was MH 1963-92; METHYLESTRENOLONE & METHYLNORTESTOSTERONE were see NORMETHANDROLONE 1963-92; use ESTRENES to search NORMETHANDROLONE 1966-92 f 0 16 3 0 0 1 0 NA 2 1 InChI=1S/C19H28O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h11,14-17,21H,3-10H2,1-2H3/t14-,15+,16+,17-,18-,19-/m0/s1 C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C 21 ZXSWTMLNIIZPET-ZOFHRBRSSA-N 1450 C19H28O2 288.431 795 3.07 -3.82 53-43-0 37.3 0 prasterone 4 -sterone " -INDIGO-08151712092D 24 27 0 0 0 0 0 0 0 0999 V2000 -0.7124 -2.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -3.2242 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -2.8087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7124 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -3.2242 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -4.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 -3.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -2.8087 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7124 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 -4.0554 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4269 -1.9775 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8517 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8517 -4.4689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -2.3992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -3.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 23 1 6 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 22 1 1 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 14 9 1 0 0 0 0 14 10 1 0 0 0 0 15 11 1 0 0 0 0 11 16 1 0 0 0 0 11 24 1 6 0 0 0 15 13 1 0 0 0 0 14 17 1 1 0 0 0 15 18 1 1 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 M END " A major C19 steroid produced by the ADRENAL CORTEX. It is also produced in small quantities in the TESTIS and the OVARY. Dehydroepiandrosterone (DHEA) can be converted to TESTOSTERONE; ANDROSTENEDIONE; ESTRADIOL; and ESTRONE. Most of DHEA is sulfated (DEHYDROEPIANDROSTERONE SULFATE) before secretion. f 0 16 3 0 0 1 0 NA 2 1 InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1 C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CCC2=O 20 4 FMGSKLZLMKYGDP-USOAJAOKSA-N OFP 1451 C18H28N2O 288.435 432 3.69 -3.47 38396-39-3 32.34 0 bupivacaine 14 -caine " -INDIGO-08151712092D 21 22 0 0 0 0 0 0 0 0999 V2000 -0.0020 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -2.3869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4268 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4268 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 1 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 2 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 12 18 1 0 0 0 0 14 19 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 M END " A widely used local anesthetic agent. t 6 11 1 0 0 1 5 NA 3 1 InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21) CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C 12 7 LEBVLXFERQHONN-UHFFFAOYSA-N OFP 1452 C18H28N2O 288.435 4 3.69 -3.47 27262-47-1 32.34 0 levobupivacaine -caine " -INDIGO-08151712092D 21 22 0 0 0 0 0 0 0 0999 V2000 -0.0020 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -2.3869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -3.6234 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7144 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4268 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4268 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 5 1 0 0 0 0 4 1 1 6 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 2 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 12 18 1 0 0 0 0 14 19 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 M END " S-enantiomer of bupivacaine, local anaesthetic f 6 11 1 0 0 1 5 NA 3 1 InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)/t16-/m0/s1 CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C 12 LEBVLXFERQHONN-INIZCTEOSA-N OFM 1453 C12H20N2O2S2 288.42 3348 2.88 -4.48 467-43-6 58.2 0 methitural -barb- " -INDIGO-08151712092D 18 18 0 0 0 0 0 0 0 0999 V2000 0.3519 -1.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3621 -0.7468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0639 -0.7468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3519 -2.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0762 -1.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3621 -2.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3519 -3.4822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0659 -2.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7820 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0762 -2.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3642 -3.8934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0659 -3.8934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0659 -1.4199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 -2.6577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7820 -2.2321 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 -3.4822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4960 -2.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4940 -3.8934 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 10 15 1 0 0 0 0 12 16 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 M END " t 0 9 3 0 0 3 6 NA 4 2 InChI=1S/C12H20N2O2S2/c1-4-5-8(2)12(6-7-18-3)9(15)13-11(17)14-10(12)16/h8H,4-7H2,1-3H3,(H2,13,14,15,16,17) CCCC(C)C1(CCSC)C(=O)NC(=S)NC1=O 9 KEMCRVSPPRNENL-UHFFFAOYSA-N 1454 C20H32O 288.475 1094 6.09 -5.53 965-90-2 20.23 1 ethylestrenol -bol- " -INDIGO-08151712092D 25 28 0 0 0 0 0 0 0 0999 V2000 1.0689 -1.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -2.3897 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0689 -3.2231 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7815 -1.9740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3543 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -3.6388 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4941 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4941 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -3.2231 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3543 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -3.6388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3584 -4.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7836 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7836 -4.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -2.8136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -4.0484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -4.0484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -2.8136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 24 1 6 0 0 0 4 8 1 6 0 0 0 4 9 1 1 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 12 6 1 0 0 0 0 6 13 1 0 0 0 0 6 22 1 1 0 0 0 7 10 1 0 0 0 0 8 14 1 0 0 0 0 12 11 1 0 0 0 0 15 12 1 0 0 0 0 12 23 1 6 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 25 1 1 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 21 1 0 0 0 0 M END " An anabolic steroid with some progestational activity and little androgenic effect. f 0 18 2 0 0 0 1 NA 1 1 InChI=1S/C20H32O/c1-3-20(21)13-11-18-17-9-8-14-6-4-5-7-15(14)16(17)10-12-19(18,20)2/h6,15-18,21H,3-5,7-13H2,1-2H3/t15-,16+,17+,18-,19-,20-/m0/s1 CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@]12C 20 AOXRBFRFYPMWLR-XGXHKTLJSA-N OFM 1455 C15H10ClFN2O 288.71 809 2.81 -4.19 2886-65-9 41.46 0 desalkylflurazepam -azepam " -INDIGO-08151712092D 20 22 0 0 0 0 0 0 0 0999 V2000 2.1434 -2.3870 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2866 -2.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1157 -2.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4278 -3.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4422 -3.9715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1341 -2.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2723 -4.3850 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1648 -4.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8547 -3.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8691 -3.9469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 19 2 0 0 0 0 17 20 2 0 0 0 0 18 20 1 0 0 0 0 M END " f 12 1 2 0 2 2 1 NA 3 1 InChI=1S/C15H10ClFN2O/c16-9-5-6-13-11(7-9)15(18-8-14(20)19-13)10-3-1-2-4-12(10)17/h1-7H,8H2,(H,19,20) FC1=C(C=CC=C1)C1=NCC(=O)NC2=CC=C(Cl)C=C12 19 UVCOILFBWYKHHB-UHFFFAOYSA-N 1456 C16H17ClN2O 288.78 2614 3.68 -3.83 10379-14-3 32.67 0 tetrazepam -azepam " -INDIGO-08151712092D 20 22 0 0 0 0 0 0 0 0999 V2000 -0.7145 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2866 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1157 -3.5600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4279 -3.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1444 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4279 -4.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.2120 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8568 -3.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1444 -5.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8568 -4.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 14 2 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 19 20 1 0 0 0 0 M END " f 6 6 4 0 1 2 1 NA 3 0 InChI=1S/C16H17ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h5,7-9H,2-4,6,10H2,1H3 CN1C2=CC=C(Cl)C=C2C(=NCC1=O)C1=CCCCC1 18 IQWYAQCHYZHJOS-UHFFFAOYSA-N 1457 C10H13BrN2O3 289.129 3492 1.44 -2.58 545-93-7 75.27 0 propallylonal -barb- " -INDIGO-08151712092D 16 16 0 0 0 0 0 0 0 0999 V2000 -0.7145 -2.2335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.2335 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -2.2335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.8835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -3.8835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -1.4084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.6470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.8835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 12 15 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 M END " f 0 5 5 0 1 3 3 NA 5 2 InChI=1S/C10H13BrN2O3/c1-5(2)10(4-6(3)11)7(14)12-9(16)13-8(10)15/h5H,3-4H2,1-2H3,(H2,12,13,14,15,16) CC(C)C1(CC(Br)=C)C(=O)NC(=O)NC1=O 10 KTGWBBOJAGDSHN-UHFFFAOYSA-N 1458 C13H14Cl2O3 289.15 658 3.18 -4.57 52214-84-3 46.53 0 ciprofibrate -fibrate " -INDIGO-08151712092D 18 19 0 0 0 0 0 0 0 0999 V2000 -2.7862 -2.2601 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6286 -1.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3983 -1.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7974 -1.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2130 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0809 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0809 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3664 -1.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3664 -3.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3480 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3480 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0625 -3.0994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7769 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6818 -3.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6818 -4.0145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3962 -2.7760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1936 -2.1046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3603 -2.1046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 M END " Ciprofibrate is a new derivative of phenoxyisobutyric acid which has a marked hypolipidaemic action. It reduces both LDL and VLDL and hence the levels of triglyceride and cholesterol associated with these lipoprotein fractions. It also increases levels of HDL cholesterol. f 6 6 1 0 2 1 4 NA 3 1 InChI=1S/C13H14Cl2O3/c1-12(2,11(16)17)18-9-5-3-8(4-6-9)10-7-13(10,14)15/h3-6,10H,7H2,1-2H3,(H,16,17) CC(C)(OC1=CC=C(C=C1)C1CC1(Cl)Cl)C(O)=O 10 KPSRODZRAIWAKH-UHFFFAOYSA-N 1459 C13H15N5O3 289.295 2570 2.03 -3.7 82989-25-1 109.86 0 tazanolast -ast " -INDIGO-08151712092D 21 22 0 0 0 0 0 0 0 0999 V2000 -0.4031 -2.3855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3110 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1191 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3110 -1.1478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8332 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1191 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7390 -1.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 -3.2101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5472 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8332 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4531 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5472 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2612 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1671 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5272 -3.1569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9139 -1.8802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8811 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3578 -3.1569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5972 -2.3855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5952 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 13 2 0 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 20 2 0 0 0 0 M END " f 7 4 2 0 0 2 7 NA 8 2 InChI=1S/C13H15N5O3/c1-2-3-7-21-13(20)12(19)14-10-6-4-5-9(8-10)11-15-17-18-16-11/h4-6,8H,2-3,7H2,1H3,(H,14,19)(H,15,16,17,18) CCCCOC(=O)C(=O)NC1=CC=CC(=C1)C1=NN=NN1 15 XQTARQNQIVVBRX-UHFFFAOYSA-N 1460 C15H15NO3S 289.35 95 0.61 -2.58 63547-13-7 66.4 0 adrafinil " -INDIGO-08151712092D 20 21 0 0 0 0 0 0 0 0999 V2000 0.0000 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3870 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 2 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 M END " induces hyperactivity f 12 2 1 0 0 1 5 NA 4 2 InChI=1S/C15H15NO3S/c17-14(16-18)11-20(19)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15,18H,11H2,(H,16,17) ONC(=O)CS(=O)C(C1=CC=CC=C1)C1=CC=CC=C1 15 CGNMLOKEMNBUAI-UHFFFAOYSA-N 1461 C17H23NO3 289.375 3826 -0.26 -4.05 92071-51-7 80.39 0 rotraxate " -INDIGO-08151712092D 21 22 0 0 0 0 0 0 0 0999 V2000 -0.7145 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -2.7984 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1434 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2887 -2.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -2.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 1 1 1 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 14 11 1 0 0 0 0 14 12 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 6 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 M END " f 6 9 2 0 0 2 6 NA 4 2 InChI=1S/C17H23NO3/c18-11-13-3-8-15(9-4-13)17(21)14-6-1-12(2-7-14)5-10-16(19)20/h1-2,6-7,13,15H,3-5,8-11,18H2,(H,19,20)/t13-,15- NC[C@H]1CC[C@@H](CC1)C(=O)C1=CC=C(CCC(O)=O)C=C1 12 NVBZUCIQNYPGCI-CTYIDZIISA-N 1462 C17H23NO3 289.375 1402 1.3 -2.06 101-31-5 49.77 0 hyoscyamine 122 -trop- " -INDIGO-08151712092D 21 23 0 0 0 0 0 0 0 0999 V2000 -0.2619 -2.3855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4521 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9759 -1.9723 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1662 -2.3855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4521 -1.1477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1600 -1.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4915 -2.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1662 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8802 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9047 -0.8102 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3160 -2.6167 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8802 -3.6213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8802 -1.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5963 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9047 -1.7636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6454 -1.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8315 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5963 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3082 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3103 -1.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3082 -1.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 2 1 1 0 0 0 2 5 2 0 0 0 0 3 1 1 1 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 10 6 1 1 0 0 0 11 7 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 15 1 6 0 0 0 11 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 18 21 2 0 0 0 0 19 21 1 0 0 0 0 M END " The 3(S)-endo isomer of atropine. f 6 10 1 0 0 1 5 NA 4 1 InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16-/m1/s1 CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@H](CO)C1=CC=CC=C1 17 119 RKUNBYITZUJHSG-FXUDXRNXSA-N 1463 C17H23NO3 289.375 260 1.3 -2.06 51-55-8 49.77 0 atropine 126 -trop- " -INDIGO-08151712092D 24 26 0 0 0 0 0 0 0 0999 V2000 -3.0643 1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7788 0.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7788 0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0643 -0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3498 0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3498 0.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6353 -0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9209 0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6353 -1.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3498 -1.5911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2064 -0.3536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9209 0.8839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5081 0.0589 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7456 0.7734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9206 0.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9206 -0.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7456 -0.6555 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1581 0.0590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0753 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2512 0.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2512 -0.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9831 0.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7456 1.5984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7456 -1.4805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 5 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 13 11 1 6 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 14 18 1 0 0 0 0 15 13 1 0 0 0 0 13 16 1 0 0 0 0 13 19 1 1 0 0 0 14 20 1 6 0 0 0 17 21 1 6 0 0 0 20 21 1 0 0 0 0 18 22 1 0 0 0 0 14 23 1 1 0 0 0 17 24 1 1 0 0 0 M END " An alkaloid, originally from Atropa belladonna, but found in other plants, mainly SOLANACEAE. Hyoscyamine is the 3(S)-endo isomer of atropine. t 6 10 1 0 0 1 5 NA 4 1 InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16? CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)C1=CC=CC=C1 17 114 RKUNBYITZUJHSG-SPUOUPEWSA-N OFP 1464 C8H19NO6S2 289.36 3296 -0.1 -2.13 13425-98-4 98.77 0 improsulfan -sulfan " -INDIGO-08151712092D 17 16 0 0 0 0 0 0 0 0999 V2000 -2.8596 -1.8641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5745 -1.4523 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -1.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2894 -1.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9883 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1628 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -1.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -1.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -1.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -1.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -1.8641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5745 -1.4523 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2894 -1.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9883 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1628 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 2 0 0 0 0 M END " f 0 8 0 0 0 0 10 NA 7 1 InChI=1S/C8H19NO6S2/c1-16(10,11)14-7-3-5-9-6-4-8-15-17(2,12)13/h9H,3-8H2,1-2H3 CS(=O)(=O)OCCCNCCCOS(C)(=O)=O 6 DBIGHPPNXATHOF-UHFFFAOYSA-N 1465 C18H27NO2 289.419 3692 4.81 -3.87 55837-14-4 29.54 0 butaverine -verine " -INDIGO-08151712092D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.0727 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5017 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 12 17 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 M END " t 6 11 1 0 0 1 8 NA 3 0 InChI=1S/C18H27NO2/c1-2-3-14-21-18(20)15-17(16-10-6-4-7-11-16)19-12-8-5-9-13-19/h4,6-7,10-11,17H,2-3,5,8-9,12-15H2,1H3 CCCCOC(=O)CC(N1CCCCC1)C1=CC=CC=C1 12 WQDZHQZKJMNOAY-UHFFFAOYSA-N 1467 C18H27NO2 289.419 974 4.83 -3.8 586-60-7 29.54 0 dyclonine 28 -caine " -INDIGO-08151712092D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.0727 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9306 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 M END " minor descriptor (66-83); on-line & Index Medicus search PROPIOPHENONES (66-83); RN given refers to parent cpd; structure f 6 11 1 0 0 1 8 NA 3 0 InChI=1S/C18H27NO2/c1-2-3-15-21-17-9-7-16(8-10-17)18(20)11-14-19-12-5-4-6-13-19/h7-10H,2-6,11-15H2,1H3 CCCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1 11 28 BZEWSEKUUPWQDQ-UHFFFAOYSA-N OFP 1468 C18H27NO2 289.419 486 4.64 -3.82 77-22-5 29.54 0 caramiphen " -INDIGO-08151712092D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.0625 -2.8947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3501 -3.3062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7790 -3.3062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0625 -1.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3644 -2.8947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7963 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4094 -2.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7790 -1.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -3.3185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0348 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2723 -1.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4914 -1.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7790 -2.7453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -2.9070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2079 -1.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4914 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4914 -3.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -2.0820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2079 -2.7453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2059 -2.9193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -1.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 M END " f 6 11 1 0 0 1 8 NA 3 0 InChI=1S/C18H27NO2/c1-3-19(4-2)14-15-21-17(20)18(12-8-9-13-18)16-10-6-5-7-11-16/h5-7,10-11H,3-4,8-9,12-15H2,1-2H3 CCN(CC)CCOC(=O)C1(CCCC1)C1=CC=CC=C1 12 OFAIGZWCDGNZGT-UHFFFAOYSA-N 1469 C19H31NO 289.463 301 5.18 -5.9 2179-37-5 12.47 1 bencyclane " -INDIGO-08151712092D 21 22 0 0 0 0 0 0 0 0999 V2000 1.0700 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7840 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -2.7968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1596 -2.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1719 -1.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7840 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9841 -2.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5708 -0.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2121 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0721 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4997 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3135 -1.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2121 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -2.7968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2142 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 M END " A vasodilator agent found to be effective in a variety of peripheral circulation disorders. It has various other potentially useful pharmacological effects. Its mechanism may involve block of calcium channels. f 6 13 0 0 0 0 7 NA 2 0 InChI=1S/C19H31NO/c1-20(2)15-10-16-21-19(13-8-3-4-9-14-19)17-18-11-6-5-7-12-18/h5-7,11-12H,3-4,8-10,13-17H2,1-2H3 CN(C)CCCOC1(CC2=CC=CC=C2)CCCCCC1 10 FYJJXENSONZJRG-UHFFFAOYSA-N 1470 C12H7Cl3O2 289.54 3631 5.23 -4.68 3380-34-5 29.46 1 triclosan 769 " -INDIGO-08151712092D 17 18 0 0 0 0 0 0 0 0999 V2000 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 2 17 1 0 0 0 0 M END " A diphenyl ether derivative used in cosmetics and toilet soaps as an antiseptic. It has some bacteriostatic and fungistatic action. f 12 0 0 0 3 0 2 NA 2 1 InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H OC1=C(OC2=CC=C(Cl)C=C2Cl)C=CC(Cl)=C1 12 729 XEFQLINVKFYRCS-UHFFFAOYSA-N OFM 1471 C10H12ClN3O3S 289.73 2343 0.78 -2.06 73-49-4 101.29 0 quinethazone " -INDIGO-08151712092D 18 19 0 0 0 0 0 0 0 0999 V2000 0.7126 -3.2252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -1.9843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -0.7372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -0.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1399 -2.3979 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8546 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1399 -0.7392 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8546 -1.9843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5535 -3.1126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7283 -3.1126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 7 4 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 2 0 0 0 0 13 18 2 0 0 0 0 M END " t 6 3 1 0 1 1 2 NA 6 3 InChI=1S/C10H12ClN3O3S/c1-2-9-13-7-4-6(11)8(18(12,16)17)3-5(7)10(15)14-9/h3-4,9,13H,2H2,1H3,(H,14,15)(H2,12,16,17) CCC1NC(=O)C2=CC(=C(Cl)C=C2N1)S(N)(=O)=O 14 AGMMTXLNIQSRCG-UHFFFAOYSA-N OFM 1472 C16H16ClNO2 289.76 1913 4.54 -4.48 10571-59-2 39.19 0 nicoclonate nico- " -INDIGO-08151712092D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.3582 -2.1413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -2.5549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.5549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -2.1413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.3799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.1413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.3163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -2.5549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.5549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.3799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.1413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.3799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -2.5549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -3.7913 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -3.3799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 11 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 20 2 0 0 0 0 M END " t 11 4 1 0 1 1 5 NA 3 0 InChI=1S/C16H16ClNO2/c1-11(2)15(12-5-7-14(17)8-6-12)20-16(19)13-4-3-9-18-10-13/h3-11,15H,1-2H3 CC(C)C(OC(=O)C1=CN=CC=C1)C1=CC=C(Cl)C=C1 14 XPPXHQUWVYMTDM-UHFFFAOYSA-N 1473 C17H20ClNO 289.8 585 3.63 -3.67 791-35-5 23.47 0 clofedanol 30 " -INDIGO-08151712092D 20 21 0 0 0 0 0 0 0 0999 V2000 0.0000 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -2.3870 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 13 19 2 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 16 20 1 0 0 0 0 M END " t 12 5 0 0 1 0 5 NA 2 1 InChI=1S/C17H20ClNO/c1-19(2)13-12-17(20,14-8-4-3-5-9-14)15-10-6-7-11-16(15)18/h3-11,20H,12-13H2,1-2H3 CN(C)CCC(O)(C1=CC=CC=C1)C1=C(Cl)C=CC=C1 12 30 WRCHFMBCVFFYEQ-UHFFFAOYSA-N OFM 1474 C16H20ClN3 289.81 606 4.02 -2.82 59-32-5 19.37 0 chloropyramine " -INDIGO-08151712092D 20 21 0 0 0 0 0 0 0 0999 V2000 0.0000 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -0.7370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 15 19 1 0 0 0 0 19 20 1 0 0 0 0 M END " f 11 5 0 0 1 0 6 NA 3 0 InChI=1S/C16H20ClN3/c1-19(2)11-12-20(16-5-3-4-10-18-16)13-14-6-8-15(17)9-7-14/h3-10H,11-13H2,1-2H3 CN(C)CCN(CC1=CC=C(Cl)C=C1)C1=CC=CC=N1 12 ICKFFNBDFNZJSX-UHFFFAOYSA-N 1475 C15H14O6 290.271 629 0.53 -2.65 154-23-4 110.38 0 cianidanol 1 " -INDIGO-08151712092D 23 25 0 0 0 0 0 0 0 0999 V2000 1.0686 -4.4546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -4.0431 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3542 -3.2120 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3583 -4.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -2.7964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -4.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -4.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -2.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -5.2837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -4.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2120 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -2.3870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -4.8681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 6 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 2 0 0 0 0 14 19 1 0 0 0 0 16 17 2 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 3 22 1 1 0 0 0 2 23 1 6 0 0 0 M END " An antioxidant flavonoid, occurring especially in woody plants as both (+)-catechin and (-)-epicatechin (cis) forms. f 12 3 0 0 0 0 1 NA 6 5 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C=C1 16 1 PFTAWBLQPZVEMU-DZGCQCFKSA-N 1476 C18H14N2O2 290.322 3778 3.39 -4.84 3784-92-7 58.2 0 bagrosin " -INDIGO-08151712092D 22 25 0 0 0 0 0 0 0 0999 V2000 1.6766 -3.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9621 -2.6797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9621 -3.5047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6459 -2.1761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3091 -2.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2498 -3.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6787 -3.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4084 -1.4043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4831 -2.4033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5773 -1.4043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2498 -4.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6787 -4.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8936 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4667 -5.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9621 -5.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4667 -5.9797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1791 -4.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9621 -5.9797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2498 -6.3932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1791 -6.3932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8956 -5.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8956 -5.9797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 10 1 0 0 0 0 8 13 2 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 18 19 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 M END " t 14 2 2 0 0 2 1 NA 4 2 InChI=1S/C18H14N2O2/c1-18(16(21)19-17(22)20-18)13-9-8-12-7-6-11-4-2-3-5-14(11)15(12)10-13/h2-10H,1H3,(H2,19,20,21,22) CC1(NC(=O)NC1=O)C1=CC2=C3C=CC=CC3=CC=C2C=C1 23 ALBRKUHVWDVWRO-UHFFFAOYSA-N 1477 C14H18N4O3 290.323 2755 1.08 -2.67 738-70-5 105.51 0 trimethoprim 207 -prim " -INDIGO-08151712092D 21 22 0 0 0 0 0 0 0 0999 V2000 0.3582 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 11 16 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 18 21 1 0 0 0 0 M END " A pyrimidine inhibitor of dihydrofolate reductase, it is an antibacterial related to PYRIMETHAMINE. It is potentiated by SULFONAMIDES and the TRIMETHOPRIM, SULFAMETHOXAZOLE DRUG COMBINATION is the form most often used. It is sometimes used alone as an antimalarial. TRIMETHOPRIM RESISTANCE has been reported. f 10 4 0 0 0 0 5 NA 7 2 InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18) COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC 12 186 IEDVJHCEMCRBQM-UHFFFAOYSA-N OFP 1478 C16H22N2O3 290.363 2273 0.66 -2.95 72332-33-3 81.59 0 procaterol -terol " -INDIGO-08151712092D 21 22 0 0 0 0 0 0 0 0999 V2000 -0.3542 -4.0493 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0707 -4.4607 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3603 -4.4607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 -3.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -5.2857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -4.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -5.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -4.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -3.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -5.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -6.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -1.5640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 6 0 0 0 1 4 1 0 0 0 0 2 5 1 6 0 0 0 2 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 13 16 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 M END " A long-acting beta-2-adrenergic receptor agonist. f 6 7 3 0 0 1 5 NA 5 4 InChI=1S/C16H22N2O3/c1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15/h5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20)/t12-,16+/m1/s1 CC[C@@H](NC(C)C)[C@@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1 12 FKNXQNWAXFXVNW-WBMJQRKESA-N 1479 C16H22N2O3 290.363 1020 3.47 -2.87 41653-21-8 58.64 0 sulcaine -caine " -INDIGO-08151712092D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.7790 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -1.9612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7790 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0645 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -1.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0645 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3521 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9367 -1.9489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3521 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3644 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3644 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0788 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0788 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7933 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3644 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5078 -4.0370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2202 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5078 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9367 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2202 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9367 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 21 1 0 0 0 0 M END " f 6 8 2 0 0 2 6 NA 5 1 InChI=1S/C16H22N2O3/c1-2-21-16(20)13-6-8-14(9-7-13)17-15(19)12-18-10-4-3-5-11-18/h6-9H,2-5,10-12H2,1H3,(H,17,19) CCOC(=O)C1=CC=C(NC(=O)CN2CCCCC2)C=C1 14 QLGIFPJNYPWBMQ-UHFFFAOYSA-N 1480 C10H14N2O4S2 290.35 2540 0.03 -2.17 61-56-3 97.54 0 sultiame " -INDIGO-08151712092D 18 19 0 0 0 0 0 0 0 0999 V2000 -2.2928 -2.0389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -2.6879 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2446 -2.0655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.1014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -3.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -4.3378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.4514 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.8629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1986 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3736 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 15 18 2 0 0 0 0 M END " f 6 4 0 0 0 0 2 NA 6 1 InChI=1S/C10H14N2O4S2/c11-18(15,16)10-5-3-9(4-6-10)12-7-1-2-8-17(12,13)14/h3-6H,1-2,7-8H2,(H2,11,15,16) NS(=O)(=O)C1=CC=C(C=C1)N1CCCCS1(=O)=O 15 HMHVCUVYZFYAJI-UHFFFAOYSA-N 1481 C17H24NO3 290.382 1380 -2.9 -4.54 80-49-9 46.53 0 methylhomatropine 16 -trop- " -INDIGO-08151712092D 21 23 0 0 0 0 0 0 0 0999 V2000 -0.8370 -2.9409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1448 -1.7641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8207 -1.1461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5582 -2.6175 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1448 -0.8104 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7334 -2.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0719 -1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8856 -1.1686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3998 -1.1686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2177 -1.9729 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5014 -2.3863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2128 -1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9271 -2.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2128 -1.1481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9271 -3.2110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6413 -1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6413 -1.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3556 -2.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3556 -0.7368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0698 -1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0698 -1.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 4 6 1 1 0 0 0 4 7 1 0 0 0 0 5 2 1 0 0 0 0 5 8 1 1 0 0 0 5 9 1 0 0 0 0 10 6 1 0 0 0 0 7 8 1 0 0 0 0 10 9 1 0 0 0 0 10 11 1 1 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 M CHG 1 2 1 M END " f 6 10 1 0 0 1 4 NA 4 1 InChI=1S/C17H24NO3/c1-18(2)13-8-9-14(18)11-15(10-13)21-17(20)16(19)12-6-4-3-5-7-12/h3-7,13-16,19H,8-11H2,1-2H3/q+1/t13-,14+,15+,16? C[N+]1(C)[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(O)C1=CC=CC=C1 17 16 WKWOJBUWWZTUQV-SPUOUPEWSA-N OFP 1482 C18H26O3 290.403 3802 2.75 -3.52 4721-69-1 57.53 0 oxabolone -bolone " -INDIGO-08151712092D 25 28 0 0 0 0 0 0 0 0999 V2000 1.4269 -1.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -1.9776 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4269 -2.8087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7124 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -1.5620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7124 -3.2243 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8517 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 -1.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.8087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7124 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -3.2243 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -4.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -4.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 -3.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -5.2960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8517 -4.4690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -2.3993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -3.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -2.3993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 24 1 6 0 0 0 4 8 1 0 0 0 0 5 9 1 1 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 22 1 1 0 0 0 7 10 1 0 0 0 0 11 8 1 0 0 0 0 13 11 1 0 0 0 0 11 23 1 6 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 25 1 1 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 M END " f 0 15 3 0 0 1 0 NA 3 2 InChI=1S/C18H26O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h10-12,14,16,20-21H,2-9H2,1H3/t10-,11-,12-,14+,16+,18+/m1/s1 C[C@]12CC[C@H]3[C@@H](CCC4=C(O)C(=O)CC[C@H]34)[C@@H]1CC[C@@H]2O 21 GXHBCWCMYVTJOW-YGRHGMIBSA-N 1484 C14H30N2O4 290.403 2489 -6.87 -5.68 306-40-1 52.6 0 suxamethonium 19 -ium " -INDIGO-08151712092D 20 19 0 0 0 0 0 0 0 0999 V2000 3.2181 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9330 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6480 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9330 -2.8003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6480 -2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7883 -1.5630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -2.8003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9330 -1.5630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6480 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9330 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6480 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 M CHG 2 2 1 17 1 M END " A quaternary skeletal muscle relaxant usually used in the form of its bromide, chloride, or iodide. It is a depolarizing relaxant, acting in about 30 seconds and with a duration of effect averaging three to five minutes. Succinylcholine is used in surgical, anesthetic, and other procedures in which a brief period of muscle relaxation is called for. f 0 12 2 0 0 2 11 NA 6 0 InChI=1S/C14H30N2O4/c1-15(2,3)9-11-19-13(17)7-8-14(18)20-12-10-16(4,5)6/h7-12H2,1-6H3/q+2 C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C 4 19 AXOIZCJOOAYSMI-UHFFFAOYSA-N OFP 1485 C20H22N2 290.41 268 3.56 -3.41 3964-81-6 16.13 0 azatadine -tadine " -INDIGO-08151712092D 22 25 0 0 0 0 0 0 0 0999 V2000 -0.0021 -6.0517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -5.2272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7181 -4.8160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -4.8160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7181 -3.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -3.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -3.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -2.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7099 -2.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -2.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7099 -1.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4219 -2.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -1.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4260 -2.7537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4133 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4219 -1.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1359 -2.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4174 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4260 -1.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1379 -2.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1359 -1.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1379 -1.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 2 0 0 0 0 15 18 1 0 0 0 0 16 21 1 0 0 0 0 17 21 2 0 0 0 0 19 22 2 0 0 0 0 20 22 1 0 0 0 0 M END " indulian (UD 21;71k) is dimaleate; do not confuse with AZACITIDINE f 11 7 2 0 0 0 0 NA 2 0 InChI=1S/C20H22N2/c1-22-13-10-16(11-14-22)19-18-7-3-2-5-15(18)8-9-17-6-4-12-21-20(17)19/h2-7,12H,8-11,13-14H2,1H3 CN1CCC(CC1)=C1C2=CC=CC=C2CCC2=C1N=CC=C2 21 SEBMTIQKRHYNIT-UHFFFAOYSA-N OFM 1486 C19H30O2 290.447 3927 3.55 -4.46 521-18-6 37.3 0 androstanolone andr- " -INDIGO-08151712092D 25 28 0 0 0 0 0 0 0 0999 V2000 -0.7124 -2.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -3.2243 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0020 -2.8087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7124 -4.0554 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4248 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.2243 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0020 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -4.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -4.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 -3.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -2.8087 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -1.9775 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8517 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8517 -4.4689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -1.5620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8517 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.3993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -3.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -3.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -4.8804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 23 1 6 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 25 1 6 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 22 1 1 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 9 14 1 0 0 0 0 10 14 1 0 0 0 0 15 11 1 0 0 0 0 11 16 1 0 0 0 0 11 24 1 6 0 0 0 15 13 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 1 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 1 0 0 0 M END " A potent androgenic metabolite of TESTOSTERONE. It is produced by the action of the enzyme 3-OXO-5-ALPHA-STEROID 4-DEHYDROGENASE. f 0 18 1 0 0 1 0 NA 2 1 InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1 C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O 20 NVKAWKQGWWIWPM-ABEVXSGRSA-N 1488 C19H30O2 290.447 214 3.47 -3.72 521-17-5 40.46 0 androstenediol andr- " -INDIGO-08151712092D 24 27 0 0 0 0 0 0 0 0999 V2000 -0.7124 -2.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -3.2242 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -2.8087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7124 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -3.2242 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -4.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 -3.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -2.8087 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7124 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 -4.0554 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4269 -1.9775 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8517 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8517 -4.4689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -1.5620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8517 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -2.3992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -3.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 23 1 6 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 22 1 1 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 14 9 1 0 0 0 0 14 10 1 0 0 0 0 15 11 1 0 0 0 0 11 16 1 0 0 0 0 11 24 1 6 0 0 0 15 13 1 0 0 0 0 14 17 1 1 0 0 0 15 18 1 1 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 1 0 0 0 M END " An intermediate in TESTOSTERONE biosynthesis, found in the TESTIS or the ADRENAL GLANDS. Androstenediol, derived from DEHYDROEPIANDROSTERONE by the reduction of the 17-keto group (17-HYDROXYSTEROID DEHYDROGENASES), is converted to TESTOSTERONE by the oxidation of the 3-beta hydroxyl group to a 3-keto group (3-HYDROXYSTEROID DEHYDROGENASES). f 0 17 2 0 0 0 0 NA 2 2 InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-17,20-21H,4-11H2,1-2H3/t13-,14-,15-,16-,17-,18-,19-/m0/s1 C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2O 19 QADHLRWLCPCEKT-LOVVWNRFSA-N 1489 C19H32NO 290.47 1698 0.69 -6.72 520-20-7 20.23 0 mepiperphenidol " -INDIGO-08151712092D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.0700 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -3.2101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4981 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2142 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4981 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2142 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4981 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2142 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4981 -0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2142 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 21 1 0 0 0 0 M CHG 1 14 1 M END " f 6 13 0 0 0 0 6 NA 2 1 InChI=1S/C19H32NO/c1-16(2)19(17-10-6-4-7-11-17)18(21)12-15-20(3)13-8-5-9-14-20/h4,6-7,10-11,16,18-19,21H,5,8-9,12-15H2,1-3H3/q+1 CC(C)C(C(O)CC[N+]1(C)CCCCC1)C1=CC=CC=C1 10 SMOSFFGOYXWICC-UHFFFAOYSA-N 1490 C16H19ClN2O 290.79 499 2.67 -3.11 486-16-8 25.36 0 carbinoxamine 11 -astine " -INDIGO-08151712092D 21 22 0 0 0 0 0 0 0 0999 V2000 -0.3583 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -4.0370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -4.4484 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -2.3859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 1 21 1 0 0 0 0 M END " antihistamine with anticholinergic and sedative properties t 11 5 0 0 1 0 6 NA 3 0 InChI=1S/C16H19ClN2O/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13/h3-10,16H,11-12H2,1-2H3 CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1 12 8 OJFSXZCBGQGRNV-UHFFFAOYSA-N OFP 1492 C12H13N5O2S 291.33 3561 0.67 -3.53 103-12-8 136.92 0 sulfamidochrysoidine sulfa- " -INDIGO-08151712092D 20 21 0 0 0 0 0 0 0 0999 V2000 0.0000 -3.1014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -2.6879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -3.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -1.8629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -4.3378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.4514 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -4.3378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -1.8629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2713 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4463 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 2 0 0 0 0 10 14 1 0 0 0 0 12 15 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 16 20 2 0 0 0 0 M END " f 12 0 0 0 0 0 3 NA 7 3 InChI=1S/C12H13N5O2S/c13-8-1-6-12(11(14)7-8)17-16-9-2-4-10(5-3-9)20(15,18)19/h1-7H,13-14H2,(H2,15,18,19)/b17-16+ NC1=CC(N)=C(C=C1)\N=N\C1=CC=C(C=C1)S(N)(=O)=O 15 ABBQGOCHXSPKHJ-WUKNDPDISA-N 1493 C16H21NO4 291.347 295 1.8 -3.43 39552-01-7 71.7 0 befunolol -olol " -INDIGO-08151712092D 21 22 0 0 0 0 0 0 0 0999 V2000 0.3583 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.0370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9306 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9306 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 14 2 0 0 0 0 12 16 1 0 0 0 0 13 15 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 M END " synonym BFE 60 refers to HCl; RN given refers to parent cpd; structure t 8 7 1 0 0 1 7 NA 5 2 InChI=1S/C16H21NO4/c1-10(2)17-8-13(19)9-20-14-6-4-5-12-7-15(11(3)18)21-16(12)14/h4-7,10,13,17,19H,8-9H2,1-3H3 CC(C)NCC(O)COC1=CC=CC2=C1OC(=C2)C(C)=O 11 ZPQPDBIHYCBNIG-UHFFFAOYSA-N 1494 C15H21N3O3 291.351 3186 2.17 -2.3 25573-43-7 54.04 0 eseridine -stigmine " -INDIGO-08151712092D 22 24 0 0 0 0 0 0 0 0999 V2000 1.5742 -3.5948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -2.7984 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3582 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.9734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5016 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.1484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 22 1 6 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 M END " f 6 8 1 0 0 1 2 NA 6 1 InChI=1S/C15H21N3O3/c1-15-7-8-17(3)21-13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15-/m0/s1 CNC(=O)OC1=CC2=C(C=C1)N(C)[C@H]1ON(C)CC[C@@]21C 17 CNBHDDBNEKKMJH-ZFWWWQNUSA-N 1495 C14H17N3O2S 291.37 1132 1.04 -2.74 103745-39-7 62.3 0 fasudil -sudil " -INDIGO-08151712092D 20 22 0 0 0 0 0 0 0 0999 V2000 -1.7973 -0.4714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5118 -0.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5118 -1.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7973 -2.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0829 -1.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0829 -0.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2263 -2.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2263 -2.9464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5119 -3.3589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7974 -2.9464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0829 -3.3590 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3684 -2.9465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3132 -3.4113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1015 -3.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 -2.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9905 -1.6857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1747 -1.5627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4300 -2.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4954 -4.0734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6704 -4.0734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 3 7 1 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 12 13 1 0 0 0 0 18 12 1 0 0 0 0 11 19 2 0 0 0 0 11 20 2 0 0 0 0 M END " intracellular calcium antagonist f 9 5 0 0 0 0 1 NA 5 1 InChI=1S/C14H17N3O2S/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14/h1,3-5,7,11,15H,2,6,8-10H2 O=S(=O)(N1CCCNCC1)C1=CC=CC2=C1C=CN=C2 18 NGOGFTYYXHNFQH-UHFFFAOYSA-N 1496 C17H25NO3 291.391 3419 1.58 -3.21 19504-77-9 57.61 0 pecilocin -tricin " -INDIGO-08151712092D 21 21 0 0 0 0 0 0 0 0999 V2000 -3.5766 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8617 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2915 -1.5630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5766 -2.8002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9211 -3.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2587 -3.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1283 -3.0788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1894 -4.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0211 -4.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.5630 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1447 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5745 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2894 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 16 14 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 6 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 M END " fungicidal antibiotic produced by Paecilomyces varioti Bainier var. antibioticus; structure f 0 9 8 0 0 2 7 NA 4 1 InChI=1S/C17H25NO3/c1-3-4-9-15(19)13-14(2)8-5-6-10-16(20)18-12-7-11-17(18)21/h5-6,8,10,13,15,19H,3-4,7,9,11-12H2,1-2H3/b8-5+,10-6+,14-13+/t15-/m1/s1 CCCC[C@@H](O)\C=C(/C)\C=C\C=C\C(=O)N1CCCC1=O 11 ZYPGADGCNXOUJP-CXVPHVKISA-N 1498 C17H25NO3 291.391 757 2.69 -2.29 512-15-2 49.77 0 cyclopentolate 14 " -INDIGO-08151712092D 21 22 0 0 0 0 0 0 0 0999 V2000 -0.7144 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2375 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6817 -1.8813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3368 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 2 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 15 18 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 M END " A parasympatholytic anticholinergic used solely to obtain mydriasis or cycloplegia. t 6 10 1 0 0 1 7 NA 4 1 InChI=1S/C17H25NO3/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3 CN(C)CCOC(=O)C(C1=CC=CC=C1)C1(O)CCCC1 12 11 SKYSRIRYMSLOIN-UHFFFAOYSA-N OFP 1499 C17H25NO3 291.391 431 2.26 -3.07 47141-42-4 58.56 0 levobunolol 5 -olol " -INDIGO-08151712092D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.0751 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3604 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0751 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -1.9740 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7877 -3.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3625 -3.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -2.7993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 -4.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5003 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3625 -4.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7836 -1.9740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0751 -4.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5003 -4.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2129 -3.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5003 -5.2873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2129 -4.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2129 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2129 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 6 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 12 16 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 M END " The L-Isomer of bunolol. f 6 10 1 0 0 1 6 NA 4 2 InChI=1S/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3/t12-/m0/s1 CC(C)(C)NC[C@H](O)COC1=C2CCCC(=O)C2=CC=C1 11 4 IXHBTMCLRNMKHZ-LBPRGKRZSA-N OFP 1500 C20H21NO 291.394 448 3.59 -4.47 968-63-8 23.47 0 butinoline -verine " -INDIGO-08151712092D 22 24 0 0 0 0 0 0 0 0999 V2000 0.5077 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3173 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2221 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2221 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5077 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1423 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2221 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9387 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2088 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2201 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9673 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9387 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6511 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2088 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2201 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3798 -1.6725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6511 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5077 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1982 -1.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0405 -0.8927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3536 -0.7597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6320 -0.3431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 3 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 22 1 0 0 0 0 M END " f 12 6 0 2 0 0 5 NA 2 1 InChI=1S/C20H21NO/c22-20(18-10-3-1-4-11-18,19-12-5-2-6-13-19)14-9-17-21-15-7-8-16-21/h1-6,10-13,22H,7-8,15-17H2 OC(C#CCN1CCCC1)(C1=CC=CC=C1)C1=CC=CC=C1 17 LWPXJPFOEPMIRG-UHFFFAOYSA-N 1501 C19H21N3 291.398 2111 3.24 -3.44 1977-11-3 18.84 0 perlapine -apine " -INDIGO-08151712092D 22 25 0 0 0 0 0 0 0 0999 V2000 2.7047 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9907 -1.1478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9907 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2767 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2767 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5606 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5606 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1534 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1432 -3.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9841 -2.3856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1432 -3.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8572 -2.7416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2808 -3.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5688 -4.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8572 -4.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5692 -3.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2808 -3.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9927 -2.7416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5692 -3.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9927 -4.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7047 -3.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7047 -3.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 17 1 0 0 0 0 15 19 1 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 M END " f 12 6 1 0 0 1 0 NA 3 0 InChI=1S/C19H21N3/c1-21-10-12-22(13-11-21)19-17-8-4-2-6-15(17)14-16-7-3-5-9-18(16)20-19/h2-9H,10-14H2,1H3 CN1CCN(CC1)C1=NC2=C(CC3=CC=CC=C13)C=CC=C2 22 PWRPUAKXMQAFCJ-UHFFFAOYSA-N 1502 C18H29NO2 291.435 2078 4.04 -4.14 38363-40-5 41.49 0 penbutolol -olol " -INDIGO-08151712092D 21 22 0 0 0 0 0 0 0 0999 V2000 0.7595 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0450 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7595 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6694 -1.9735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4740 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0450 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3839 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6694 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4740 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1884 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0450 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0983 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7595 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8128 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5273 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8128 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5273 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9425 -3.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4938 -2.5195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0805 -1.8055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2738 -1.9779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 1 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 9 13 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 10 18 1 0 0 0 0 10 21 1 0 0 0 0 M END " A nonselective beta-blocker used as an antihypertensive and an antianginal agent. f 6 12 0 0 0 0 7 NA 3 2 InChI=1S/C18H29NO2/c1-18(2,3)19-12-15(20)13-21-17-11-7-6-10-16(17)14-8-4-5-9-14/h6-7,10-11,14-15,19-20H,4-5,8-9,12-13H2,1-3H3/t15-/m0/s1 CC(C)(C)NC[C@H](O)COC1=C(C=CC=C1)C1CCCC1 10 KQXKVJAGOJTNJS-HNNXBMFYSA-N OFM 1503 C21H25N 291.438 2597 5.96 -5.6 91161-71-6 3.24 1 terbinafine 89 " -INDIGO-08151712092D 22 23 0 0 0 0 0 0 0 0999 V2000 -2.2982 -4.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0127 -4.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0127 -5.3330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2982 -5.7456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5837 -5.3330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5837 -4.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7272 -4.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7272 -3.2705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0127 -2.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2982 -3.2705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8693 -4.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1548 -4.5080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5597 -4.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1548 -5.3330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2741 -4.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9886 -4.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7031 -4.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4175 -4.9206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1320 -5.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8465 -4.9206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1320 -6.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8465 -5.7456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 1 10 1 0 0 0 0 2 7 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 3 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 M END " A naphthalene derivative that inhibits fungal SQUALENE EPOXIDASE and is used to treat DERMATOMYCOSES of the skin and nails. f 10 7 2 2 0 0 6 NA 1 0 InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+ CN(C\C=C\C#CC(C)(C)C)CC1=C2C=CC=CC2=CC=C1 13 89 DOMXUEMWDBAQBQ-WEVVVXLNSA-N OFP 1504 C21H25N 291.438 1675 5.48 -4.96 5118-29-6 3.24 1 melitracen " -INDIGO-08151712092D 22 24 0 0 0 0 0 0 0 0999 V2000 0.3562 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 -5.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 2 0 0 0 0 10 14 1 0 0 0 0 10 17 2 0 0 0 0 11 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 18 22 2 0 0 0 0 M END " f 12 7 2 0 0 0 3 NA 1 0 InChI=1S/C21H25N/c1-21(2)19-13-7-5-10-17(19)16(12-9-15-22(3)4)18-11-6-8-14-20(18)21/h5-8,10-14H,9,15H2,1-4H3 CN(C)CCC=C1C2=CC=CC=C2C(C)(C)C2=C1C=CC=C2 17 GWWLWDURRGNSRS-UHFFFAOYSA-N 1505 C14H10ClNO4 291.69 1591 5.46 -4.36 63329-53-3 86.63 1 lobenzarit -arit " -INDIGO-08151712092D 20 21 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -4.4485 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 9 16 2 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 2 0 0 0 0 12 20 2 0 0 0 0 13 20 1 0 0 0 0 M END " prevents autoimmune kidney disease in hybrid mice; RN given refers to parent cpd f 12 0 2 0 1 2 4 NA 5 3 InChI=1S/C14H10ClNO4/c15-8-5-6-10(14(19)20)12(7-8)16-11-4-2-1-3-9(11)13(17)18/h1-7,16H,(H,17,18)(H,19,20) OC(=O)C1=C(NC2=C(C=CC(Cl)=C2)C(O)=O)C=CC=C1 14 UGDPYGKWIHHBMB-UHFFFAOYSA-N 1506 C15H14ClNO3 291.73 2871 2.94 -4.05 33369-31-2 59.3 0 zomepirac -ac " -INDIGO-08151712092D 20 21 0 0 0 0 0 0 0 0999 V2000 0.6698 -1.6551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6698 -0.8296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0451 -2.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3847 -2.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7006 -1.5630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3134 -2.8391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3847 -2.8924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0997 -1.6551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7006 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3827 -2.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1598 -3.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1451 -2.8391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0997 -3.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8146 -2.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0976 -1.6551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8146 -2.8924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8125 -2.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5295 -3.3062 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5295 -1.6551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8125 -2.8924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 10 12 2 0 0 0 0 10 15 1 0 0 0 0 13 16 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 M END " f 10 3 2 0 1 2 4 NA 4 1 InChI=1S/C15H14ClNO3/c1-9-7-12(8-13(18)19)17(2)14(9)15(20)10-3-5-11(16)6-4-10/h3-7H,8H2,1-2H3,(H,18,19) CN1C(CC(O)=O)=CC(C)=C1C(=O)C1=CC=C(Cl)C=C1 13 ZXVNMYWKKDOREA-UHFFFAOYSA-N 1507 C5H10O10P2 292.073 3052 -2.83 -1.25 51395-42-7 189.66 1 butedronic acid -dronic acid " -INDIGO-08151712092D 17 16 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4281 -1.9723 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -3.2101 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0168 -1.2582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -2.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8413 -1.2582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 -3.2101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4281 -3.6213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3008 -3.9241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -2.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 -1.1478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 2 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 2 0 0 0 0 M END " f 0 3 2 0 0 2 6 NA 10 6 InChI=1S/C5H10O10P2/c6-3(7)1-2(4(8)9)5(16(10,11)12)17(13,14)15/h2,5H,1H2,(H,6,7)(H,8,9)(H2,10,11,12)(H2,13,14,15) OC(=O)CC(C(P(O)(O)=O)P(O)(O)=O)C(O)=O 4 LDTZSTJLVYBEKB-UHFFFAOYSA-N 1508 C11H10BrN5 292.14 395 1.49 -3.28 59803-98-4 62.2 0 brimonidine 27 -onidine " -INDIGO-08151712092D 17 19 0 0 0 0 0 0 0 0999 V2000 0.6682 -0.7356 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.6682 -1.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3813 -1.9739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0429 -1.9739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3813 -2.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0924 -1.5591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7560 -1.5611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0429 -2.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6682 -3.2183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0924 -3.2183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8035 -1.9739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4692 -1.9739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8035 -2.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1210 -1.4692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7348 -2.7442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8035 -1.9739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5644 -2.7442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 9 2 0 0 0 0 10 13 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 17 1 0 0 0 0 M END " A quinoxaline derivative and ADRENERGIC ALHPA-2 RECEPTOR AGONIST that is used to manage INTRAOCULAR PRESSURE associated with OPEN-ANGLE GLAUCOMA and OCULAR HYPERTENSION. f 8 2 1 0 1 1 1 NA 5 2 InChI=1S/C11H10BrN5/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8/h1-4H,5-6H2,(H2,15,16,17) BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12 17 23 XYLJNLCSTIOKRM-UHFFFAOYSA-N OFP 1509 C13H19Cl2NO2 292.2 710 3.36 -3.52 39563-28-5 41.49 0 cloranolol -olol " -INDIGO-08151712092D 18 18 0 0 0 0 0 0 0 0999 V2000 -1.0727 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -0.7370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -4.0370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5017 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5017 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 M END " tobanum is for (+-)-isomer, HCl salt; RN given refers to parent cpd t 6 7 0 0 2 0 6 NA 3 2 InChI=1S/C13H19Cl2NO2/c1-13(2,3)16-7-10(17)8-18-12-6-9(14)4-5-11(12)15/h4-6,10,16-17H,7-8H2,1-3H3 CC(C)(C)NCC(O)COC1=C(Cl)C=CC(Cl)=C1 6 XYCMOTOFHFTUIU-UHFFFAOYSA-N 1510 C10H16N2O8 292.244 987 -1.92 -1.5 60-00-4 155.68 0 edetic acid 3 " -INDIGO-08151712092D 20 19 0 0 0 0 0 0 0 0999 V2000 -1.0700 -2.7968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 -3.2100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2141 -3.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -1.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -1.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 -4.0345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3498 -4.4335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2141 -2.7968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -4.0345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3642 -4.0202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3498 -5.2580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 16 20 2 0 0 0 0 M END " A chelating agent that sequesters a variety of polyvalent cations such as CALCIUM. It is used in pharmaceutical manufacturing and as a food additive. f 0 6 4 0 0 4 11 NA 10 4 InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O 4 3 KCXVZYZYPLLWCC-UHFFFAOYSA-N OFP 1511 C9H8N8O2S 292.28 3596 0.1 -2.3 5581-52-2 144.12 0 tiamiprine -nicate " -INDIGO-08151712092D 20 22 0 0 0 0 0 0 0 0999 V2000 -0.0471 -3.1588 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -3.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7615 -2.7453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6653 -4.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7636 -4.3953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0011 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4453 -3.2509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6653 -5.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -3.9838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7636 -5.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2846 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8322 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4453 -4.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0984 -2.7453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -5.6338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0963 -5.2203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0963 -4.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 -5.6338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2846 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4299 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 2 0 0 0 0 9 17 2 0 0 0 0 10 15 2 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 2 0 0 0 0 12 14 2 0 0 0 0 16 17 1 0 0 0 0 M CHG 2 11 1 19 -1 M END " f 8 1 0 0 0 0 3 NA 10 2 InChI=1S/C9H8N8O2S/c1-16-3-13-6(17(18)19)8(16)20-7-4-5(12-2-11-4)14-9(10)15-7/h2-3H,1H3,(H3,10,11,12,14,15) CN1C=NC(=C1SC1=C2N=CN=C2N=C(N)N1)[N+]([O-])=O 16 YFTWHEBLORWGNI-UHFFFAOYSA-N 1512 C30H34O13 602.589 2162 124-87-8 105.59 picrotoxin A noncompetitive antagonist at GABA-A receptors and thus a convulsant. Picrotoxin blocks the GAMMA-AMINOBUTYRIC ACID-activated chloride ionophore. Although it is most often used as a research tool, it has been used as a CNS stimulant and an antidote in poisoning by CNS depressants, especially the barbiturates. f NA 1513 C17H18F2O2 292.326 3026 5.06 -4.44 34633-34-6 40.46 1 bifluranol " -INDIGO-08151712092D 21 22 0 0 0 0 0 0 0 0999 V2000 -0.2553 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4591 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2553 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9698 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4591 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1736 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9698 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6842 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1736 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8901 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6842 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3987 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8901 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6045 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3987 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6045 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1131 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3190 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1134 -2.7998 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3192 -3.2105 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1736 -4.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 12 19 1 0 0 0 0 14 20 1 0 0 0 0 5 21 1 0 0 0 0 M END " t 12 5 0 0 2 0 4 NA 2 2 InChI=1S/C17H18F2O2/c1-3-13(12-5-7-17(21)15(19)9-12)10(2)11-4-6-16(20)14(18)8-11/h4-10,13,20-21H,3H2,1-2H3 CCC(C(C)C1=CC=C(O)C(F)=C1)C1=CC=C(O)C(F)=C1 12 RDVXUHOSYIBGBT-UHFFFAOYSA-N 1514 C16H24N2O3 292.379 520 1.29 -2.84 51781-06-7 70.59 0 carteolol 1 -olol " -INDIGO-08151712092D 21 22 0 0 0 0 0 0 0 0999 V2000 0.7183 -3.2233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 -3.6367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7183 -2.3985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7101 -3.2233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4305 -1.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0061 -1.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4244 -3.6367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7101 -2.3985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4305 -1.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1427 -2.3985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0061 -1.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1386 -3.2233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7183 -0.7368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1427 -0.7368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8549 -1.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8529 -3.6367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8549 -1.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5691 -3.2233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8529 -4.4614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5691 -4.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5691 -0.7388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 12 16 1 0 0 0 0 14 17 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 M END " A beta-adrenergic antagonist used as an anti-arrhythmia agent, an anti-angina agent, an antihypertensive agent, and an antiglaucoma agent. t 6 9 1 0 0 1 6 NA 5 3 InChI=1S/C16H24N2O3/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20) CC(C)(C)NCC(O)COC1=C2CCC(=O)NC2=CC=C1 12 1 LWAFSWPYPHEXKX-UHFFFAOYSA-N OFP 1515 C17H28N2O2 292.423 3766 4.3 -3.04 92-23-9 55.56 0 leucinocaine -caine " -INDIGO-08151712092D 21 21 0 0 0 0 0 0 0 0999 V2000 1.4298 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -3.4741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -3.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -3.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -3.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5745 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1427 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1427 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5745 -3.2140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 M END " t 6 10 1 0 0 1 9 NA 4 1 InChI=1S/C17H28N2O2/c1-5-19(6-2)16(11-13(3)4)12-21-17(20)14-7-9-15(18)10-8-14/h7-10,13,16H,5-6,11-12,18H2,1-4H3 CCN(CC)C(COC(=O)C1=CC=C(N)C=C1)CC(C)C 8 MLHBDHJHNDJBLI-UHFFFAOYSA-N 1516 C17H28N2O2 292.423 148 3.78 -3.3 519-88-0 55.56 0 ambucetamide " -INDIGO-08151712092D 21 21 0 0 0 0 0 0 0 0999 V2000 0.3583 -2.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -2.8388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.6003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.6003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -2.0138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -0.7753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -2.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -0.7753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -2.8388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -2.8388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.6003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -0.3638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5017 -3.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -0.7753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -2.8388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5017 -2.8388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5017 -0.3638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -0.7753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 M END " t 6 10 1 0 0 1 10 NA 4 1 InChI=1S/C17H28N2O2/c1-4-6-12-19(13-7-5-2)16(17(18)20)14-8-10-15(21-3)11-9-14/h8-11,16H,4-7,12-13H2,1-3H3,(H2,18,20) CCCCN(CCCC)C(C(N)=O)C1=CC=C(OC)C=C1 7 WUSAVCGXMSWMQM-UHFFFAOYSA-N 1517 C20H24N2 292.426 903 3.53 -3.88 5636-83-9 16.13 0 dimetindene " -INDIGO-08151712092D 22 24 0 0 0 0 0 0 0 0999 V2000 0.7145 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 M END " A histamine H1 antagonist. It is used in hypersensitivity reactions, in rhinitis, for pruritus, and in some common cold remedies. t 11 7 2 0 0 0 5 NA 2 0 InChI=1S/C20H24N2/c1-15(19-10-6-7-12-21-19)20-17(11-13-22(2)3)14-16-8-4-5-9-18(16)20/h4-10,12,15H,11,13-14H2,1-3H3 CC(C1=C(CCN(C)C)CC2=C1C=CC=C2)C1=CC=CC=N1 16 MVMQESMQSYOVGV-UHFFFAOYSA-N 1518 C7H15Cl2N2O4P 293.08 3430 0.03 -1.34 62435-42-1 71.03 0 perfosfamide -mustine " -INDIGO-08151712092D 16 16 0 0 0 0 0 0 0 0999 V2000 0.0000 -3.6235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.2120 0.0000 P 0 0 1 0 0 0 0 0 0 0 0 0 1.4289 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.2120 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.4485 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -1.9735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1434 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 1 1 6 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 1 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 12 8 1 0 0 0 0 9 13 1 0 0 0 0 12 14 1 1 0 0 0 12 15 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 M END " f 0 7 0 0 2 0 6 NA 6 2 InChI=1S/C7H15Cl2N2O4P/c8-2-4-11(5-3-9)16(13)10-7(15-12)1-6-14-16/h7,12H,1-6H2,(H,10,13)/t7-,16-/m1/s1 OO[C@@H]1CCO[P@](=O)(N1)N(CCCl)CCCl 8 VPAWVRUHMJVRHU-VGDKGRGNSA-N 1519 C18H15NO3 293.322 2013 2.95 -3.96 21256-18-8 63.33 0 oxaprozin 24 " -INDIGO-08151712092D 22 24 0 0 0 0 0 0 0 0999 V2000 -1.0256 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7401 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3112 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4545 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3705 -1.8813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0737 -3.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1690 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4545 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7574 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4719 -3.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4545 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4719 -4.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1884 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4545 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1690 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1884 -4.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9008 -3.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1690 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9008 -4.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 17 21 2 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 20 22 1 0 0 0 0 M END " An oxazole-propionic acid derivative, cyclooxygenase inhibitor, and non-steroidal anti-inflammatory drug that is used in the treatment of pain and inflammation associated with of OSTEOARTHRITIS; RHEUMATOID ARTHRITIS; and ARTHRITIS, JUVENILE. f 15 2 1 0 0 1 5 NA 4 1 InChI=1S/C18H15NO3/c20-16(21)12-11-15-19-17(13-7-3-1-4-8-13)18(22-15)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,20,21) OC(=O)CCC1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1 18 23 OFPXSFXSNFPTHF-UHFFFAOYSA-N OFP 1520 C18H19N3O 293.37 1992 2.72 -3.07 99614-02-5 39.82 0 ondansetron 328 -setron " -INDIGO-08151712092D 22 25 0 0 0 0 0 0 0 0999 V2000 0.0471 -0.9873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0471 -1.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -2.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7615 -2.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0963 -2.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -3.0508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4760 -1.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7615 -3.0508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0963 -3.0508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8107 -1.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3818 -3.4623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0471 -3.4623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1904 -2.2258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8107 -3.4623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5272 -2.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3818 -4.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8435 -1.7202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4586 -2.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5272 -3.0508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8435 -0.8952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5272 -2.2258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2898 -2.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 19 2 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 18 22 2 0 0 0 0 21 22 1 0 0 0 0 M END " A competitive serotonin type 3 receptor antagonist. It is effective in the treatment of nausea and vomiting caused by cytotoxic chemotherapy drugs, including cisplatin, and has reported anxiolytic and neuroleptic properties. t 11 6 1 0 0 1 2 NA 4 0 InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3 CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2 20 263 FELGMEQIXOGIFQ-UHFFFAOYSA-N OFP 1521 C17H19N5 293.374 210 1.75 -3.65 120511-73-1 78.29 0 anastrozole 43 -rozole " -INDIGO-08151712092D 22 23 0 0 0 0 0 0 0 0999 V2000 1.2078 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4934 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4934 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2231 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2231 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2231 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9376 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2231 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3665 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6326 -2.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0195 -1.4678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4637 -2.7452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7012 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2087 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9218 -1.9752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9223 -1.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6363 -2.3877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4913 -4.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2058 -4.8619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 18 20 3 0 0 0 0 7 21 1 0 0 0 0 21 22 3 0 0 0 0 M END " A nitrile and triazole derivative that acts as a selective nonsteroidal aromatase inhibitor. It is used in the treatment of ESTROGEN NUCLEAR RECEPTOR-positive breast cancer in postmenopausal women. f 8 7 0 2 0 0 4 NA 5 0 InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3 CC(C)(C#N)C1=CC(=CC(CN2C=NC=N2)=C1)C(C)(C)C#N 13 43 YBBLVLTVTVSKRW-UHFFFAOYSA-N OFP 1522 C17H27NO3 293.407 3487 3.96 -3.12 140-65-8 30.93 0 pramocaine 322 -caine " -INDIGO-08151712092D 21 22 0 0 0 0 0 0 0 0999 V2000 0.7124 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2847 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2847 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0032 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 M END " f 6 11 0 0 0 0 9 NA 4 0 InChI=1S/C17H27NO3/c1-2-3-12-20-16-5-7-17(8-6-16)21-13-4-9-18-10-14-19-15-11-18/h5-8H,2-4,9-15H2,1H3 CCCCOC1=CC=C(OCCCN2CCOCC2)C=C1 10 321 DQKXQSGTHWVTAD-UHFFFAOYSA-N OFP 1523 C17H27NO3 293.407 3055 5.02 -3.1 3772-43-8 38.77 1 butoxycaine -caine " -INDIGO-08151712092D 21 21 0 0 0 0 0 0 0 0999 V2000 0.7124 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8558 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2847 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2847 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0032 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 M END " f 6 10 1 0 0 1 11 NA 4 0 InChI=1S/C17H27NO3/c1-4-7-13-20-16-10-8-15(9-11-16)17(19)21-14-12-18(5-2)6-3/h8-11H,4-7,12-14H2,1-3H3 CCCCOC1=CC=C(C=C1)C(=O)OCCN(CC)CC 8 QNIUOGIMJWORNZ-UHFFFAOYSA-N 1524 C20H23NO 293.41 181 2.22 -6.02 4317-14-0 23.06 0 amitriptylinoxide " -INDIGO-08151712092D 22 24 0 0 0 0 0 0 0 0999 V2000 -0.3603 -3.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -3.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -2.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -3.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3521 -2.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -3.9940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3521 -1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0645 -2.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -2.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -3.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -4.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -4.4055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0645 -1.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7769 -2.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7759 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -2.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7769 -1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 2 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 2 0 0 0 0 15 18 1 0 0 0 0 16 21 1 0 0 0 0 17 21 2 0 0 0 0 19 22 2 0 0 0 0 20 22 1 0 0 0 0 M CHG 2 7 1 14 -1 M END " f 12 6 2 0 0 0 3 NA 2 0 InChI=1S/C20H23NO/c1-21(2,22)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3 C[N+](C)([O-])CCC=C1C2=CC=CC=C2CCC2=C1C=CC=C2 17 ZPMKQFOGINQDAM-UHFFFAOYSA-N 1525 C19H19NS 293.43 2169 4.92 -4.83 314-03-4 3.24 0 pimethixene " -INDIGO-08151712092D 21 24 0 0 0 0 0 0 0 0999 V2000 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 5 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 8 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 M END " f 12 5 2 0 0 0 0 NA 1 0 InChI=1S/C19H19NS/c1-20-12-10-14(11-13-20)19-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)19/h2-9H,10-13H2,1H3 CN1CCC(CC1)=C1C2=CC=CC=C2SC2=C1C=CC=C2 21 NZLVRVYNQYGMAB-UHFFFAOYSA-N 1526 C15H23N3OS 293.43 3725 4.29 -3.32 95-27-2 28.6 0 dimazole " -INDIGO-08151712092D 20 21 0 0 0 0 0 0 0 0999 V2000 3.5722 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -1.5620 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2887 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 M END " f 7 8 0 0 0 0 7 NA 4 0 InChI=1S/C15H23N3OS/c1-5-18(6-2)9-10-19-12-7-8-13-14(11-12)20-15(16-13)17(3)4/h7-8,11H,5-6,9-10H2,1-4H3 CCN(CC)CCOC1=CC2=C(C=C1)N=C(S2)N(C)C 10 WGMYEOIMVYADRJ-UHFFFAOYSA-N 1527 C21H27N 293.454 2324 5.68 -6.08 3426-08-2 3.24 1 prozapine -verine " -INDIGO-08151712102D 22 24 0 0 0 0 0 0 0 0999 V2000 0.9274 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2129 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6418 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9274 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5016 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6418 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3563 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2109 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6398 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2181 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3563 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0707 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2109 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6398 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4002 -1.1689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7319 -2.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0707 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9274 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -0.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5569 -2.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8865 -1.1689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0728 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 22 1 0 0 0 0 M END " f 12 9 0 0 0 0 5 NA 1 0 InChI=1S/C21H27N/c1-2-10-17-22(16-9-1)18-15-21(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3-8,11-14,21H,1-2,9-10,15-18H2 C(CN1CCCCCC1)C(C1=CC=CC=C1)C1=CC=CC=C1 16 QSEKJQWRMSJZDE-UHFFFAOYSA-N 1528 C21H27N 293.454 2235 5.32 -6.22 14334-40-8 12.03 1 pramiverine -verine " -INDIGO-08151712102D 22 24 0 0 0 0 0 0 0 0999 V2000 -0.0884 -4.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8029 -5.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8029 -5.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0884 -6.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6261 -5.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6261 -5.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8029 -6.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5173 -5.4804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3405 -4.6554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5173 -7.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5173 -7.9554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8029 -8.3679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0884 -7.9554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0884 -7.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5173 -4.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2318 -4.2429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9463 -4.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9463 -5.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2318 -5.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0550 -5.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7695 -4.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0550 -5.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 7 10 2 0 0 0 0 7 14 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 8 15 1 0 0 0 0 8 19 2 0 0 0 0 9 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 M END " long acting cholinolytic proposed for gastrointestinal spasms; minor descriptor (78-84); on-line & Index Medicus search CYCLOHEXYLAMINES (78-84); RN given refers to parent cpd f 12 9 0 0 0 0 4 NA 1 1 InChI=1S/C21H27N/c1-17(2)22-20-13-15-21(16-14-20,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,17,20,22H,13-16H2,1-2H3 CC(C)NC1CCC(CC1)(C1=CC=CC=C1)C1=CC=CC=C1 16 SBEOBYJLAQKTQX-UHFFFAOYSA-N 1529 C21H27N 293.454 455 5.55 -5.92 35941-65-2 3.24 1 butriptyline -triptyline " -INDIGO-08151712102D 22 24 0 0 0 0 0 0 0 0999 V2000 -0.3603 -3.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -3.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -2.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -3.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -4.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3521 -2.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -3.9940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3521 -1.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0645 -2.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -2.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -3.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -4.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0645 -1.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7769 -2.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7759 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -2.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7769 -1.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -1.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 2 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 2 0 0 0 0 15 18 1 0 0 0 0 16 21 1 0 0 0 0 17 21 2 0 0 0 0 19 22 2 0 0 0 0 20 22 1 0 0 0 0 M END " a tricyclic antianxiety and antidepressive agent similar to, but with less side effects than amitriptyline; minor descriptor (75-86); on line & INDEX MEDICUS search DIBENZOCYCLOHEPTENES (75-86); RN given refers to parent cpd t 12 9 0 0 0 0 4 NA 1 0 InChI=1S/C21H27N/c1-16(15-22(2)3)14-21-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)21/h4-11,16,21H,12-15H2,1-3H3 CC(CC1C2=CC=CC=C2CCC2=C1C=CC=C2)CN(C)C 16 ALELTFCQZDXAMQ-UHFFFAOYSA-N 1530 C21H27N 293.454 420 5.58 -5.36 57982-78-2 3.24 1 budipine -pine " -INDIGO-08151712102D 22 24 0 0 0 0 0 0 0 0999 V2000 0.1683 -6.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1683 -7.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9933 -6.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6567 -6.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1683 -5.5494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5462 -5.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8827 -5.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5462 -4.3119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8827 -4.3119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1683 -3.8994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4252 -3.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5556 -3.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2182 -3.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2256 -2.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1184 -2.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3801 -3.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8117 -2.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8191 -1.9527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5057 -1.7429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7674 -2.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6121 -2.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3302 -1.7141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 17 21 2 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 20 22 1 0 0 0 0 M END " f 12 9 0 0 0 0 3 NA 1 0 InChI=1S/C21H27N/c1-20(2,3)22-16-14-21(15-17-22,18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13H,14-17H2,1-3H3 CC(C)(C)N1CCC(CC1)(C1=CC=CC=C1)C1=CC=CC=C1 16 QIHLUZAFSSMXHQ-UHFFFAOYSA-N 1531 C15H13ClFNO2 293.72 1618 4.5 -4.73 220991-20-8 49.33 0 lumiracoxib -coxib " -INDIGO-08151712102D 20 21 0 0 0 0 0 0 0 0999 V2000 0.3562 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -4.4485 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.9735 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 2 0 0 0 0 8 15 1 0 0 0 0 9 16 2 0 0 0 0 10 16 1 0 0 0 0 12 17 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 M END " A selective non-steroidal anti-inflammatory drug (NSAID) that belongs to the group cyclo-oxygenase 2 (COX-2) inhibitors. It blocks the COX-2 enzyme, resulting in a reduction in the production of prostaglandins, substances that are involved in the inflammation process. f 12 2 1 0 2 1 4 NA 3 2 InChI=1S/C15H13ClFNO2/c1-9-5-6-13(10(7-9)8-14(19)20)18-15-11(16)3-2-4-12(15)17/h2-7,18H,8H2,1H3,(H,19,20) CC1=CC(CC(O)=O)=C(NC2=C(Cl)C=CC=C2F)C=C1 13 KHPKQFYUPIUARC-UHFFFAOYSA-N 1748 C18H29NO3 307.434 442 4.08 -3.46 18109-80-3 38.77 0 butamirate " -INDIGO-08151712102D 22 22 0 0 0 0 0 0 0 0999 V2000 -2.1433 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2887 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2887 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 M END " t 6 11 1 0 0 1 12 NA 4 0 InChI=1S/C18H29NO3/c1-4-17(16-10-8-7-9-11-16)18(20)22-15-14-21-13-12-19(5-2)6-3/h7-11,17H,4-6,12-15H2,1-3H3 CCC(C(=O)OCCOCCN(CC)CC)C1=CC=CC=C1 8 DDVUMDPCZWBYRA-UHFFFAOYSA-N 1532 C14H18N2O5 294.307 3322 -0.26 -2.98 59160-29-1 106.94 0 lidofenin -fenin " -INDIGO-08151712102D 21 21 0 0 0 0 0 0 0 0999 V2000 1.4309 -3.8834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -3.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -4.7084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -3.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -2.6470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -3.4720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -4.7084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.9470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.7084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.9470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -3.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -6.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -3.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.8834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -2.6470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 10 15 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 M END " f 6 5 3 0 0 3 7 NA 7 3 InChI=1S/C14H18N2O5/c1-9-4-3-5-10(2)14(9)15-11(17)6-16(7-12(18)19)8-13(20)21/h3-5H,6-8H2,1-2H3,(H,15,17)(H,18,19)(H,20,21) CC1=CC=CC(C)=C1NC(=O)CN(CC(O)=O)CC(O)=O 10 DJQJFMSHHYAZJD-UHFFFAOYSA-N OFM 1533 C17H14N2O3 294.31 83 2.17 -3.46 40034-42-2 70.5 0 rosoxacin -oxacin " -INDIGO-08151712102D 22 24 0 0 0 0 0 0 0 0999 V2000 1.0689 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7836 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -1.9740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 -3.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -3.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -3.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -3.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -3.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -4.4620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 -3.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7836 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2109 -3.2211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -4.4600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7836 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5003 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5003 -0.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2129 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2129 -1.1529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 M END " f 11 2 4 0 0 2 3 NA 5 1 InChI=1S/C17H14N2O3/c1-2-19-10-14(17(21)22)16(20)13-4-3-12(9-15(13)19)11-5-7-18-8-6-11/h3-10H,2H2,1H3,(H,21,22) CCN1C=C(C(O)=O)C(=O)C2=CC=C(C=C12)C1=CC=NC=C1 19 XBPZXDSZHPDXQU-UHFFFAOYSA-N 1534 C12H14N4O3S 294.33 2513 1.55 -3.05 3772-76-7 107.2 0 sulfametomidine sulfa- " -INDIGO-08151712102D 20 21 0 0 0 0 0 0 0 0999 V2000 0.0000 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.7985 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1260 -2.0840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3009 -2.0840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -4.4485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 18 20 1 0 0 0 0 M END " f 10 2 0 0 0 0 3 NA 7 2 InChI=1S/C12H14N4O3S/c1-8-14-11(7-12(15-8)19-2)16-20(17,18)10-5-3-9(13)4-6-10/h3-7H,13H2,1-2H3,(H,14,15,16) COC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NC(C)=N1 15 QKLSCPPJEVXONT-UHFFFAOYSA-N 1535 C12H14N4O3S 294.33 2499 -0.33 -2.8 17784-12-2 104.86 0 sulfacytine sulfa- " -INDIGO-08151712102D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.7145 -2.7985 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1259 -2.0840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3009 -2.0840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -4.4485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 M END " f 6 2 4 0 0 2 3 NA 7 2 InChI=1S/C12H14N4O3S/c1-2-16-8-7-11(14-12(16)17)15-20(18,19)10-5-3-9(13)4-6-10/h3-8H,2,13H2,1H3,(H,14,15,17) CCN1C=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NC1=O 17 SIBQAECNSSQUOD-UHFFFAOYSA-N OFM 1536 C15H22N2O4 294.351 2779 1.14 -2.92 30751-05-4 68.82 0 troxipide " -INDIGO-08151712102D 21 22 0 0 0 0 0 0 0 0999 V2000 -0.3582 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5036 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5036 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 2 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 19 21 1 0 0 0 0 M END " t 6 8 1 0 0 1 5 NA 6 2 InChI=1S/C15H22N2O4/c1-19-12-7-10(8-13(20-2)14(12)21-3)15(18)17-11-5-4-6-16-9-11/h7-8,11,16H,4-6,9H2,1-3H3,(H,17,18) COC1=CC(=CC(OC)=C1OC)C(=O)NC1CCCNC1 12 YSIITVVESCNIPR-UHFFFAOYSA-N 1537 C17H18N4O 294.358 129 1.74 -2.83 122852-42-0 53.92 0 alosetron 14 -setron " -INDIGO-08151712102D 22 25 0 0 0 0 0 0 0 0999 V2000 1.9339 -1.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9339 -0.6855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6014 -0.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3464 0.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5214 0.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2665 -0.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4595 -0.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0925 0.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1624 1.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9694 1.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8985 1.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6435 1.9817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7054 1.0256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2575 1.6387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0645 1.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6775 2.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5913 2.8397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3920 1.6067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2205 0.7997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4000 0.7135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9604 0.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4084 -0.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 15 20 1 0 0 0 0 13 21 1 0 0 0 0 21 22 1 0 0 0 0 3 22 1 0 0 0 0 M END " f 11 5 1 0 0 1 2 NA 5 1 InChI=1S/C17H18N4O/c1-11-13(19-10-18-11)9-21-8-7-15-16(17(21)22)12-5-3-4-6-14(12)20(15)2/h3-6,10H,7-9H2,1-2H3,(H,18,19) CN1C2=C(C3=C1C=CC=C3)C(=O)N(CC1=C(C)N=CN1)CC2 21 7 JSWZEAMFRNKZNL-UHFFFAOYSA-N OFP 1538 C20H22O2 294.394 3205 1.91 -4.41 848-21-5 37.3 0 norgestrienone -gest- " -INDIGO-08151712102D 24 27 0 0 0 0 0 0 0 0999 V2000 1.0669 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -1.9781 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0669 -2.8095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7815 -1.5624 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3543 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -3.2252 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4942 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4942 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4942 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -4.0566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2088 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -3.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -4.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -4.0566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7836 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7836 -4.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -3.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -4.0566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2109 -4.4702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -2.4000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -3.6347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 24 1 6 0 0 0 4 8 1 6 0 0 0 4 9 1 1 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 23 1 1 0 0 0 7 10 1 0 0 0 0 8 14 3 0 0 0 0 11 12 1 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 M END " A synthetic steroid with progestational and contraceptive activities. f 0 11 7 2 0 1 0 NA 2 1 InChI=1S/C20H22O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,8,10,12,17-18,22H,4-7,9,11H2,2H3/t17-,18+,19+,20+/m1/s1 C[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)C#C 22 GVDMJXQHPUYPHP-FYQPLNBISA-N 1539 C16H26N2O3 294.395 3496 3.41 -2.22 86-43-1 64.79 0 propoxycaine -caine " -INDIGO-08151712102D 21 21 0 0 0 0 0 0 0 0999 V2000 -0.3603 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -2.3869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0747 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0747 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7830 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5036 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5036 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9284 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 M END " A local anesthetic of the ester type that has a rapid onset of action and a longer duration of action than procaine hydrochloride. (From Martindale, The Extra Pharmacopoeia, 30th ed, p1017) f 6 9 1 0 0 1 10 NA 5 1 InChI=1S/C16H26N2O3/c1-4-10-20-15-12-13(17)7-8-14(15)16(19)21-11-9-18(5-2)6-3/h7-8,12H,4-6,9-11,17H2,1-3H3 CCCOC1=C(C=CC(N)=C1)C(=O)OCCN(CC)CC 8 CAJIGINSTLKQMM-UHFFFAOYSA-N OFM 1540 C16H26N2O3 294.395 2294 3.83 -2.33 499-67-2 64.79 0 proparacaine 18 -caine " -INDIGO-08151712102D 21 21 0 0 0 0 0 0 0 0999 V2000 0.3580 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 -2.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -1.1478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2142 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9282 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2142 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -3.6213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6423 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9282 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2142 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9282 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6423 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 M END " f 6 9 1 0 0 1 10 NA 5 1 InChI=1S/C16H26N2O3/c1-4-10-20-15-8-7-13(12-14(15)17)16(19)21-11-9-18(5-2)6-3/h7-8,12H,4-6,9-11,17H2,1-3H3 CCCOC1=C(N)C=C(C=C1)C(=O)OCCN(CC)CC 8 18 KCLANYCVBBTKTO-UHFFFAOYSA-N OFP 1541 C19H22N2O 294.398 3170 3.7 -3.23 474-00-0 25.24 0 eburnamonine " -INDIGO-08151712102D 23 27 0 0 0 0 0 0 0 0999 V2000 2.1378 -2.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -2.8095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7106 -3.2252 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4232 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1358 -3.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -4.0566 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1358 -4.0566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.9781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7147 -3.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -4.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -4.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4273 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4273 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7147 -4.0566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 -3.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8545 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8545 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -2.4000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 6 0 0 0 4 3 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 23 1 6 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 15 2 0 0 0 0 10 14 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 18 1 0 0 0 0 16 17 1 0 0 0 0 16 19 2 0 0 0 0 17 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 M END " f 8 10 1 0 0 1 1 NA 3 0 InChI=1S/C19H22N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-4,6-7,18H,2,5,8-12H2,1H3/t18-,19+/m0/s1 CC[C@]12CCCN3CCC4=C([C@@H]13)N(C1=CC=CC=C41)C(=O)C2 24 WYJAPUKIYAZSEM-RBUKOAKNSA-N 1542 C19H22N2O 294.398 2824 3.7 -3.23 4880-88-0 25.24 0 vinburnine vin- " -INDIGO-08151712102D 23 27 0 0 0 0 0 0 0 0999 V2000 2.1378 -2.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -2.8095 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7106 -3.2252 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4232 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1358 -3.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -4.0566 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1358 -4.0566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.9781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7147 -3.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -4.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -4.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4273 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4273 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7147 -4.0566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 -3.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8545 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8545 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -2.4000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 1 0 0 0 4 3 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 23 1 1 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 15 2 0 0 0 0 10 14 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 18 1 0 0 0 0 16 17 1 0 0 0 0 16 19 2 0 0 0 0 17 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 M END " f 8 10 1 0 0 1 1 NA 3 0 InChI=1S/C19H22N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-4,6-7,18H,2,5,8-12H2,1H3/t18-,19+/m1/s1 CC[C@@]12CCCN3CCC4=C([C@H]13)N(C1=CC=CC=C41)C(=O)C2 24 WYJAPUKIYAZSEM-MOPGFXCFSA-N 1543 C19H22N2O 294.398 1975 4.87 -4.82 3362-45-6 24.83 0 noxiptiline " -INDIGO-08151712102D 22 24 0 0 0 0 0 0 0 0999 V2000 -0.7161 -3.5783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -3.9916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7161 -2.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -3.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -2.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4301 -2.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4260 -3.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -1.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7079 -2.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4301 -1.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -2.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1401 -3.5783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3007 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7079 -1.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4199 -2.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1335 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -1.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8541 -2.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8541 -3.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1401 -2.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4199 -1.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8541 -1.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 2 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 16 1 0 0 0 0 14 21 1 0 0 0 0 15 21 2 0 0 0 0 17 22 2 0 0 0 0 18 22 1 0 0 0 0 M END " proposed tricyclic antidepressent; minor descriptor (75-86); on line & INDEX MEDICUS search DIBENZOCYCLOHEPTENES (75-86); RN given refers to parent cpd f 12 6 1 0 0 1 4 NA 3 0 InChI=1S/C19H22N2O/c1-21(2)13-14-22-20-19-17-9-5-3-7-15(17)11-12-16-8-4-6-10-18(16)19/h3-10H,11-14H2,1-2H3 CN(C)CCON=C1C2=CC=CC=C2CCC2=C1C=CC=C2 17 GPTURHKXTUDRPC-UHFFFAOYSA-N 1544 C20H26N2 294.442 2758 5.44 -4.05 739-71-9 6.48 1 trimipramine 6 -pramine " -INDIGO-08151712102D 22 24 0 0 0 0 0 0 0 0999 V2000 -0.3603 -3.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -3.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -2.7554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -3.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -4.8189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3521 -2.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -3.9939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3521 -1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0645 -2.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -2.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -3.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -4.8189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0645 -1.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7769 -2.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7759 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -2.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7769 -1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 2 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 2 0 0 0 0 15 18 1 0 0 0 0 16 21 1 0 0 0 0 17 21 2 0 0 0 0 19 22 2 0 0 0 0 20 22 1 0 0 0 0 M END " Tricyclic antidepressant similar to IMIPRAMINE, but with more antihistaminic and sedative properties. t 12 8 0 0 0 0 4 NA 2 0 InChI=1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3 CC(CN(C)C)CN1C2=CC=CC=C2CCC2=C1C=CC=C2 16 2 ZSCDBOWYZJWBIY-UHFFFAOYSA-N OFP 1545 C20H26N2 294.442 902 5.67 -3.93 4757-55-5 6.48 1 dimetacrine -crine " -INDIGO-08151712102D 22 24 0 0 0 0 0 0 0 0999 V2000 -3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2414 2.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7111 3.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 7 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 M END " minor descriptor (75-84); on-line & Index Medicus search ACRIDINES (75-84); RN given refers to parent cpd without isomeric designation f 12 8 0 0 0 0 4 NA 2 0 InChI=1S/C20H26N2/c1-20(2)16-10-5-7-12-18(16)22(15-9-14-21(3)4)19-13-8-6-11-17(19)20/h5-8,10-13H,9,14-15H2,1-4H3 CN(C)CCCN1C2=CC=CC=C2C(C)(C)C2=C1C=CC=C2 16 RYQOGSFEJBUZBX-UHFFFAOYSA-N 1546 C14H30O4S 294.45 3550 5.57 -4.45 139-88-8 63.6 1 sodium tetradecyl sulfate 5 " -INDIGO-08151712102D 19 18 0 0 0 0 0 0 0 0999 V2000 -1.4281 -2.6863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -3.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4281 -1.8618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -3.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -1.4506 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8561 -2.6863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -3.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3007 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1253 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 -3.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8561 -1.8618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 -2.6863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -3.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -3.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 -4.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 -2.6863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -3.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 M END " An anionic surface-active agent used for its wetting properties in industry and used in medicine as an irritant and sclerosing agent for hemorrhoids and varicose veins. f 0 14 0 0 0 0 11 NA 4 1 InChI=1S/C14H30O4S/c1-5-7-8-13(6-2)9-10-14(11-12(3)4)18-19(15,16)17/h12-14H,5-11H2,1-4H3,(H,15,16,17) CCCCC(CC)CCC(CC(C)C)OS(O)(=O)=O 3 4 GROJOWHVXQYQGN-UHFFFAOYSA-N OFP 1547 C14H30O4S 294.45 2465 6.05 -5.05 1191-50-0 63.6 1 sodium myristyl sulfate " -INDIGO-08151712102D 19 18 0 0 0 0 0 0 0 0999 V2000 -2.8617 -1.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1468 -1.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5766 -1.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4319 -1.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2915 -1.8641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 -1.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0064 -1.4524 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5947 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4202 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7213 -1.8641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7129 -1.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -1.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -1.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5746 -1.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2895 -1.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0044 -1.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7193 -1.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 M END " f 0 14 0 0 0 0 14 NA 4 1 InChI=1S/C14H30O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17/h2-14H2,1H3,(H,15,16,17) CCCCCCCCCCCCCCOS(O)(=O)=O 3 URLJMZWTXZTZRR-UHFFFAOYSA-N 1555 C18H17NO3 295.338 1439 3.27 -3.58 63610-08-2 57.61 0 indobufen -bufen " -INDIGO-08151712102D 22 24 0 0 0 0 0 0 0 0999 V2000 -0.1310 -5.0319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 14 16 1 0 0 0 0 17 16 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 19 22 1 0 0 0 0 M END " thromboxane A2 antagonist t 12 4 2 0 0 2 4 NA 4 1 InChI=1S/C18H17NO3/c1-2-15(18(21)22)12-7-9-14(10-8-12)19-11-13-5-3-4-6-16(13)17(19)20/h3-10,15H,2,11H2,1H3,(H,21,22) CCC(C(O)=O)C1=CC=C(C=C1)N1CC2=C(C=CC=C2)C1=O 18 AYDXAULLCROVIT-UHFFFAOYSA-N 1556 C16H25NO4 295.379 3748 3.12 -2.39 53731-36-5 40.16 0 floredil -dil " -INDIGO-08151712102D 21 22 0 0 0 0 0 0 0 0999 V2000 0.3564 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5011 -1.1492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5011 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -3.2140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9309 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -3.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9309 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9330 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 M END " f 6 10 0 0 0 0 8 NA 5 0 InChI=1S/C16H25NO4/c1-3-19-14-11-15(20-4-2)13-16(12-14)21-10-7-17-5-8-18-9-6-17/h11-13H,3-10H2,1-2H3 CCOC1=CC(OCCN2CCOCC2)=CC(OCC)=C1 10 MXVLJFCCQMXEEE-UHFFFAOYSA-N 1548 C14H30O2S2 294.51 2647 3.57 -5.15 6964-20-1 40.46 0 tiadenol " -INDIGO-08151712102D 18 17 0 0 0 0 0 0 0 0999 V2000 -0.3564 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7883 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9330 -0.7374 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9330 -1.1492 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6479 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6479 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3628 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3628 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0777 -1.1492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0777 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 M END " f 0 14 0 0 0 0 15 NA 2 2 InChI=1S/C14H30O2S2/c15-9-13-17-11-7-5-3-1-2-4-6-8-12-18-14-10-16/h15-16H,1-14H2 OCCSCCCCCCCCCCSCCO 0 WRCITXQNXAIKLR-UHFFFAOYSA-N 1549 C16H11ClN4 294.74 1056 2.29 -3.84 29975-16-4 43.07 0 estazolam 5 -azepam " -INDIGO-08151712102D 21 24 0 0 0 0 0 0 0 0999 V2000 -2.1434 -3.2079 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -3.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -2.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3112 -3.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.5579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1403 -3.5580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4033 -3.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -1.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -2.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1157 -3.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4033 -4.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8322 -3.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1157 -5.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8322 -4.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 12 17 2 0 0 0 0 13 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 17 18 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 M END " A benzodiazepine with anticonvulsant, hypnotic, and muscle relaxant properties. It has been shown in some cases to be more potent than DIAZEPAM or NITRAZEPAM. f 14 1 1 0 1 1 1 NA 4 0 InChI=1S/C16H11ClN4/c17-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)18-9-15-20-19-10-21(14)15/h1-8,10H,9H2 ClC1=CC=C2N3C=NN=C3CN=C(C3=CC=CC=C3)C2=C1 22 3 CDCHDCWJMGXXRH-UHFFFAOYSA-N OFP 1550 C16H19ClO3 294.78 417 4.66 -5.13 32808-51-8 54.37 0 bucloxic acid " -INDIGO-08151712102D 20 21 0 0 0 0 0 0 0 0999 V2000 0.7145 -1.1485 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5744 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 M END " water insoluble anti-inflammatory agent with analgesic & antipyretic properties f 6 8 2 0 1 2 5 NA 3 1 InChI=1S/C16H19ClO3/c17-14-10-12(15(18)8-9-16(19)20)6-7-13(14)11-4-2-1-3-5-11/h6-7,10-11H,1-5,8-9H2,(H,19,20) OC(=O)CCC(=O)C1=CC(Cl)=C(C=C1)C1CCCCC1 12 IJTPQQVCKPZIMV-UHFFFAOYSA-N 1551 C12H13N3O6 295.251 3270 -1.61 -2.03 3691-74-5 141.34 0 glyconiazide " -INDIGO-08151712102D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.0795 -2.5974 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3646 -2.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0795 -3.4229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7944 -2.1857 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3503 -2.5974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0320 -1.4134 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4786 -2.6896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0652 -2.1857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5466 -0.7456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8637 -1.4134 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1321 -2.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7801 -2.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3389 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9248 -2.4130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7801 -3.4229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4950 -2.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4950 -1.3602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2119 -2.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2119 -0.9464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9248 -2.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9248 -1.3602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1533 -1.6654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 6 0 0 0 4 1 1 1 0 0 0 2 5 2 0 0 0 0 6 4 1 0 0 0 0 4 7 1 0 0 0 0 4 22 1 6 0 0 0 5 8 1 0 0 0 0 6 9 1 1 0 0 0 10 6 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 1 0 0 0 11 14 2 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 M END " f 5 4 3 0 0 3 4 NA 9 4 InChI=1S/C12H13N3O6/c16-7(10-8(17)9(18)12(20)21-10)5-14-15-11(19)6-1-3-13-4-2-6/h1-5,7-10,16-18H,(H,15,19)/b14-5+/t7-,8+,9-,10+/m0/s1 O[C@@H](\C=N\NC(=O)C1=CC=NC=C1)[C@H]1OC(=O)[C@@H](O)[C@H]1O 15 ZBRCAASZBMWIDA-QFPUCQTMSA-N 1552 C11H13N5O5 295.255 3011 0.9 -2.39 13838-08-9 144.81 0 azidamfenicol " -INDIGO-08151712102D 21 21 0 0 0 0 0 0 0 0999 V2000 -0.3562 -1.5620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3583 -1.9734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3562 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -2.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -2.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -2.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 1 0 0 0 1 4 1 0 0 0 0 2 5 1 1 0 0 0 2 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 M CHG 4 17 1 18 1 20 -1 21 -1 M END " f 6 4 1 0 0 1 7 NA 10 3 InChI=1S/C11H13N5O5/c12-15-13-5-10(18)14-9(6-17)11(19)7-1-3-8(4-2-7)16(20)21/h1-4,9,11,17,19H,5-6H2,(H,14,18)/t9-,11-/m1/s1 OC[C@@H](NC(=O)CN=[N+]=[N-])[C@H](O)C1=CC=C(C=C1)[N+]([O-])=O 11 SGRUZFCHLOFYHZ-MWLCHTKSSA-N 1553 C16H13N3O3 295.298 1936 1.99 -4.05 2011-67-8 78.49 0 nimetazepam -azepam " -INDIGO-08151712102D 22 24 0 0 0 0 0 0 0 0999 V2000 -1.0727 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5037 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6469 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4740 -3.5600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0676 -3.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0676 -4.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7841 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7913 -3.1977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7841 -5.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4965 -3.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5037 -2.7862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8207 -4.1133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4965 -4.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 14 2 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 18 22 2 0 0 0 0 19 22 1 0 0 0 0 M CHG 2 17 1 20 -1 M END " f 12 2 2 0 0 2 2 NA 6 0 InChI=1S/C16H13N3O3/c1-18-14-8-7-12(19(21)22)9-13(14)16(17-10-15(18)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3 CN1C2=CC=C(C=C2C(=NCC1=O)C1=CC=CC=C1)[N+]([O-])=O 20 GWUSZQUVEVMBPI-UHFFFAOYSA-N 1554 C16H13N3O3 295.298 1641 3.08 -3.87 31431-39-7 84.08 0 mebendazole 4 -bendazole " -INDIGO-08151712102D 22 24 0 0 0 0 0 0 0 0999 V2000 -2.1434 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 M END " A benzimidazole that acts by interfering with CARBOHYDRATE METABOLISM and inhibiting polymerization of MICROTUBULES. f 13 1 2 0 0 2 4 NA 6 2 InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21) COC(=O)NC1=NC2=C(N1)C=CC(=C2)C(=O)C1=CC=CC=C1 20 4 OPXLLQIJSORQAM-UHFFFAOYSA-N OFP 4771 4997 210589-09-6 laronidase 1 -ase Laronidase is a polymorphic variant of the human enzyme alpha‑l‑iduronidase that is produced by recombinant DNA technology which catalyzes the hydrolysis of terminal alpha-l-iduronic acid residues of dermatan sulfate and heparan sulfate. Reduced or absent alpha-L-iduronidase activity results in the accumulation of the glycosaminoglycans (GAG) substrates, dermatan sulfate and heparan sulfate, throughout the body and leads to widespread cellular, tissue, and organ dysfunction. f NA 1 1557 C16H25NO4 295.379 1054 1.72 -3.31 81147-92-4 67.79 0 esmolol 31 -olol " -INDIGO-08151712102D 21 21 0 0 0 0 0 0 0 0999 V2000 -3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 12 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 10 20 1 0 0 0 0 20 21 2 0 0 0 0 7 21 1 0 0 0 0 M END " a beta1-selective (cardioselective) adrenergic receptor blocking agent with rapid onset, a very short duration of action, and no significant intrinsic sympathomimetic or membrane stabilizing activity at therapeutic dosages t 6 9 1 0 0 1 10 NA 5 2 InChI=1S/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3 COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1 8 24 AQNDDEOPVVGCPG-UHFFFAOYSA-N OFP 1558 C18H21N3O 295.386 856 3.31 -2.44 4498-32-2 26.79 0 dibenzepin -pin " -INDIGO-08151712102D 22 24 0 0 0 0 0 0 0 0999 V2000 0.5601 -1.5596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2755 -1.9705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1533 -1.9705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9889 -1.5596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1431 -2.7411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9832 -1.9705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7023 -1.9705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9889 -0.7359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1431 -3.5710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8565 -2.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4431 -1.2878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2796 -2.7411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5682 -3.9859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8565 -3.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5678 -2.7411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2796 -3.5710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9909 -2.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5682 -4.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5678 -3.5710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9909 -3.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7023 -2.7411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7023 -3.5710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 13 16 1 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 M END " f 12 5 1 0 0 1 3 NA 4 0 InChI=1S/C18H21N3O/c1-19(2)12-13-21-17-11-7-6-10-16(17)20(3)15-9-5-4-8-14(15)18(21)22/h4-11H,12-13H2,1-3H3 CN(C)CCN1C2=C(C=CC=C2)N(C)C2=CC=CC=C2C1=O 18 QPGGEKPRGVJKQB-UHFFFAOYSA-N 1559 C14H21N3O2S 295.4 2543 0.74 -3.37 103628-46-2 65.2 0 sumatriptan 147 -triptan " -INDIGO-08151712102D 20 21 0 0 0 0 0 0 0 0999 V2000 2.1421 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5701 -2.3855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2841 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5701 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7161 -0.7365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4280 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4280 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8561 -1.9723 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -2.3855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2694 -1.2582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4449 -1.2582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2862 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 M END " A serotonin agonist that acts selectively at 5HT1 receptors. It is used in the treatment of MIGRAINE DISORDERS. f 8 6 0 0 0 0 5 NA 5 2 InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3 CNS(=O)(=O)CC1=CC2=C(NC=C2CCN(C)C)C=C1 13 99 KQKPFRSPSRPDEB-UHFFFAOYSA-N OFP 1560 C20H25NO 295.426 3735 4.33 -4.2 13862-07-2 23.47 0 difemetorex " -INDIGO-08151712102D 23 25 0 0 0 0 0 0 0 0999 V2000 -3.5652 -2.9169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2796 -3.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2796 -4.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5652 -4.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8507 -4.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8507 -3.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1362 -4.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4218 -4.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1362 -5.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8507 -5.8045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8507 -6.6295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1362 -7.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4218 -6.6295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4218 -5.8045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7073 -4.5670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0072 -4.1544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0072 -3.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7073 -2.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4218 -3.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7073 -5.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0072 -5.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7217 -5.3919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1362 -3.7420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 5 7 1 0 0 0 0 8 7 1 0 0 0 0 7 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 8 15 1 0 0 0 0 8 19 1 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 8 23 1 0 0 0 0 M END " t 12 8 0 0 0 0 5 NA 2 1 InChI=1S/C20H25NO/c22-16-15-21-14-8-7-13-19(21)20(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-6,9-12,19-20,22H,7-8,13-16H2 OCCN1CCCCC1C(C1=CC=CC=C1)C1=CC=CC=C1 16 UHZJPVXMMCFPNR-UHFFFAOYSA-N 1561 C20H25NO 295.426 2263 4.07 -4.19 511-45-5 23.47 0 pridinol " -INDIGO-08151712102D 22 24 0 0 0 0 0 0 0 0999 V2000 -0.5955 -2.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1187 -2.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5955 -1.7007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3098 -2.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5513 -1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8329 -2.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0220 -2.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3098 -3.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5513 -1.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2655 -2.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5472 -2.9388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7383 -2.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0220 -4.1749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2655 -0.7368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9798 -1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2614 -2.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5472 -3.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7383 -3.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9798 -1.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9777 -2.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2614 -4.1749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9777 -3.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 20 22 1 0 0 0 0 21 22 1 0 0 0 0 M END " antispasmodic & muscle relaxant; RN given refers to parent cpd; structure in Merck Index, 9th ed, #7539 f 12 8 0 0 0 0 5 NA 2 1 InChI=1S/C20H25NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1-2,4-7,10-13,22H,3,8-9,14-17H2 OC(CCN1CCCCC1)(C1=CC=CC=C1)C1=CC=CC=C1 16 RQXCLMGKHJWMOA-UHFFFAOYSA-N 1562 C20H25NO 295.426 1969 3.86 -4.6 467-85-6 20.31 0 normethadone " -INDIGO-08151712102D 22 23 0 0 0 0 0 0 0 0999 V2000 0.0000 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1996 -2.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1996 -1.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9141 -2.9316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9141 -1.2815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 15 21 2 0 0 0 0 16 21 1 0 0 0 0 17 22 2 0 0 0 0 18 22 1 0 0 0 0 M END " f 12 7 1 0 0 1 7 NA 2 0 InChI=1S/C20H25NO/c1-4-19(22)20(15-16-21(2)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14H,4,15-16H2,1-3H3 CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1 13 WCJFBSYALHQBSK-UHFFFAOYSA-N 1563 C19H25N3 295.43 3468 3.85 -2.9 21755-66-8 19.37 0 picoperine " -INDIGO-08151712102D 22 24 0 0 0 0 0 0 0 0999 V2000 -0.7145 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.6235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 20 22 1 0 0 0 0 21 22 1 0 0 0 0 M END " f 11 8 0 0 0 0 6 NA 3 0 InChI=1S/C19H25N3/c1-3-10-19(11-4-1)22(17-18-9-5-6-12-20-18)16-15-21-13-7-2-8-14-21/h1,3-6,9-12H,2,7-8,13-17H2 C(CN1CCCCC1)N(CC1=CC=CC=N1)C1=CC=CC=C1 16 MVMXJBMAGBRAHD-UHFFFAOYSA-N 1564 C16H25NO2S 295.44 2605 3.12 -4.13 83688-84-0 41.49 0 tertatolol -olol " -INDIGO-08151712102D 20 21 0 0 0 0 0 0 0 0999 V2000 1.0730 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3584 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0730 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7856 -3.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3604 -3.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -2.7993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7856 -4.0464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5003 -2.7993 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3604 -4.0464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -1.9740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0730 -4.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5003 -4.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2129 -3.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5003 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2129 -4.0464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2150 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5003 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2150 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 12 16 1 0 0 0 0 14 17 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 M END " t 6 10 0 0 0 0 6 NA 3 2 InChI=1S/C16H25NO2S/c1-16(2,3)17-10-13(18)11-19-14-8-4-6-12-7-5-9-20-15(12)14/h4,6,8,13,17-18H,5,7,9-11H2,1-3H3 CC(C)(C)NCC(O)COC1=C2SCCCC2=CC=C1 10 HTWFXPCUFWKXOP-UHFFFAOYSA-N 1565 C19H21NS 295.44 2220 4.7 -4.62 15574-96-6 3.24 0 pizotifen " -INDIGO-08151712102D 21 24 0 0 0 0 0 0 0 0999 V2000 0.0000 -6.0514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.2264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -4.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -4.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -3.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -3.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -2.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7104 -2.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -1.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1331 -2.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7104 -1.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4228 -2.7514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4156 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 -1.0932 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1331 -1.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4156 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4228 -1.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1331 -2.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1331 -1.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 M END " Serotonin antagonist used against MIGRAINE DISORDERS and vascular headaches. f 10 7 2 0 0 0 0 NA 1 0 InChI=1S/C19H21NS/c1-20-11-8-15(9-12-20)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-21-18/h2-5,10,13H,6-9,11-12H2,1H3 CN1CCC(CC1)=C1C2=C(CCC3=C1C=CC=C3)SC=C2 20 FIADGNVRKBPQEU-UHFFFAOYSA-N 1566 C19H21NS 295.44 951 4.53 -5.71 113-53-1 3.24 0 dosulepin -pin " -INDIGO-08151712102D 21 23 0 0 0 0 0 0 0 0999 V2000 -3.0643 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7788 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7788 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0643 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3498 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3498 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1872 -0.8158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6261 -1.4205 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8034 -1.3589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3387 -0.6772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5818 0.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4454 -2.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6227 -2.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1580 -1.4822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5160 -0.7389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9771 0.6722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1607 1.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5559 2.0377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2325 1.7945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8372 2.3557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4160 0.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 4 7 1 0 0 0 0 11 5 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 9 12 2 0 0 0 0 10 15 2 0 0 0 0 10 9 1 0 0 0 0 11 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 M END " A tricyclic antidepressant with some tranquilizing action. f 12 5 2 0 0 0 3 NA 1 0 InChI=1S/C19H21NS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11+ CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12 17 PHTUQLWOUWZIMZ-GZTJUZNOSA-N 1567 C21H29N 295.47 892 5.61 -5.68 5966-41-6 3.24 1 diisopromine " -INDIGO-08151712102D 22 23 0 0 0 0 0 0 0 0999 V2000 -0.0020 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 M END " f 12 9 0 0 0 0 7 NA 1 0 InChI=1S/C21H29N/c1-17(2)22(18(3)4)16-15-21(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,17-18,21H,15-16H2,1-4H3 CC(C)N(CCC(C1=CC=CC=C1)C1=CC=CC=C1)C(C)C 12 YBJKOPHEJOMRMN-UHFFFAOYSA-N 1568 C7H6ClN3O4S2 295.71 609 -0.29 -2.85 58-94-6 118.69 0 chlorothiazide 10 -tizide " -INDIGO-08151712102D 17 18 0 0 0 0 0 0 0 0999 V2000 -0.7145 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -2.3645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.9355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3882 -2.2820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3276 -2.2820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 9 16 1 0 0 0 0 16 17 2 0 0 0 0 5 17 1 0 0 0 0 M END " A thiazide diuretic with actions and uses similar to those of HYDROCHLOROTHIAZIDE. (From Martindale, The Extra Pharmacopoeia, 30th ed, p812) f 6 0 1 0 1 1 1 NA 7 2 InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13) NS(=O)(=O)C1=C(Cl)C=C2N=CNS(=O)(=O)C2=C1 15 9 JBMKAUGHUNFTOL-UHFFFAOYSA-N OFP 1569 C14H18ClN3S 295.83 608 3.71 -3.37 148-65-2 19.37 0 chloropyrilene " -INDIGO-08151712102D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.3583 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5957 -4.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0400 -3.1199 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -4.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6930 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4873 -3.3962 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 13 18 1 0 0 0 0 14 15 2 0 0 0 0 15 19 1 0 0 0 0 M END " not carcinogenic; RN given refers to parent cpd; structure given in first source f 9 5 0 0 1 0 6 NA 3 0 InChI=1S/C14H18ClN3S/c1-17(2)9-10-18(14-5-3-4-8-16-14)11-12-6-7-13(15)19-12/h3-8H,9-11H2,1-2H3 CN(C)CCN(CC1=CC=C(Cl)S1)C1=CC=CC=N1 11 XAEXSWVTEJHRMH-UHFFFAOYSA-N 1570 C6H9AsN2O5S 296.13 3566 -2.66 -1.69 1134-98-1 143.71 0 sulfarside sulfa- " -INDIGO-08151712102D 15 15 0 0 0 0 0 0 0 0999 V2000 1.4289 -1.4514 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.8629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8404 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0154 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -1.4514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -3.1014 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -3.9264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -2.6879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -3.5139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 M END " f 6 0 0 0 0 0 2 NA 6 3 InChI=1S/C6H9AsN2O5S/c8-6-3-4(15(9,13)14)1-2-5(6)7(10,11)12/h1-3H,8H2,(H2,9,13,14)(H2,10,11,12) NC1=C(C=CC(=C1)S(N)(=O)=O)[As](O)(O)=O 9 AKHFYKDNVOFEMG-UHFFFAOYSA-N 1571 C14H11Cl2NO2 296.15 1650 6.26 -4.91 644-62-2 49.33 1 meclofenamic acid 2 -fenamic acid " -INDIGO-08151712102D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 7 18 2 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 M END " A non-steroidal anti-inflammatory agent with antipyretic and antigranulation activities. It also inhibits prostaglandin biosynthesis. f 12 1 1 0 2 1 3 NA 3 2 InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19) CC1=CC=C(Cl)C(NC2=CC=CC=C2C(O)=O)=C1Cl 13 1 SBDNJUWAMKYJOX-UHFFFAOYSA-N OFP 1572 C14H11Cl2NO2 296.15 865 4.58 -4.82 15307-86-5 49.33 0 diclofenac 372 -ac " -INDIGO-08151712102D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.3582 -2.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.9734 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -4.4484 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4995 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 2 0 0 0 0 8 15 1 0 0 0 0 9 16 2 0 0 0 0 10 16 1 0 0 0 0 12 17 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 M END " A non-steroidal anti-inflammatory agent (NSAID) with antipyretic and analgesic actions. It is primarily available as the sodium salt. f 12 1 1 0 2 1 4 NA 3 2 InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) OC(=O)CC1=C(NC2=C(Cl)C=CC=C2Cl)C=CC=C1 13 334 DCOPUUMXTXDBNB-UHFFFAOYSA-N OFP 1593 C14H19NO4S 297.37 2764 0.6 -3.96 35619-65-9 40.16 0 tritiozine " -INDIGO-08151712102D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.7145 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.7370 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -2.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4268 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 18 20 1 0 0 0 0 M END " f 6 7 1 0 0 1 4 NA 5 0 InChI=1S/C14H19NO4S/c1-16-11-8-10(9-12(17-2)13(11)18-3)14(20)15-4-6-19-7-5-15/h8-9H,4-7H2,1-3H3 COC1=CC(=CC(OC)=C1OC)C(=S)N1CCOCC1 11 MVOUIYUWRXPNKD-UHFFFAOYSA-N 1573 C10H11F3N2O5 296.202 2743 -0.41 -1.65 70-00-8 99.1 0 trifluridine 4 -uridine " -INDIGO-08151712102D 20 21 0 0 0 0 0 0 0 0999 V2000 -1.3825 -1.3518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3825 -2.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6698 -2.5889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0994 -2.5889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0451 -2.1772 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6698 -3.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0994 -3.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6984 -2.6811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3134 -1.4051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3825 -3.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8142 -3.8281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3825 -2.1772 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1450 -1.4051 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3825 -4.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0974 -2.5889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6283 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0994 -5.0652 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9709 -5.3684 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5571 -4.6535 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8122 -2.1772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 3 1 0 0 0 0 5 8 1 1 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 12 8 1 0 0 0 0 13 9 1 0 0 0 0 10 14 1 0 0 0 0 13 12 1 0 0 0 0 12 15 1 1 0 0 0 13 16 1 6 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 M END " An antiviral derivative of THYMIDINE used mainly in the treatment of primary keratoconjunctivitis and recurrent epithelial keratitis due to HERPES SIMPLEX virus. (From Martindale, The Extra Pharmacopoeia, 30th ed, p557) f 0 6 4 0 3 2 3 NA 7 3 InChI=1S/C10H11F3N2O5/c11-10(12,13)4-2-15(9(19)14-8(4)18)7-1-5(17)6(3-16)20-7/h2,5-7,16-17H,1,3H2,(H,14,18,19)/t5-,6+,7+/m0/s1 OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C(=O)NC1=O)C(F)(F)F 12 3 VSQQQLOSPVPRAZ-RRKCRQDMSA-N OFP 1574 C18H16O4 296.322 3022 3.36 -4.1 78499-27-1 63.6 0 bermoprofen -profen " -INDIGO-08151712102D 22 24 0 0 0 0 0 0 0 0999 V2000 0.1617 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2989 -1.4207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -2.1925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1300 -1.4207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -3.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -1.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -2.1925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.4392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -3.4392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 -2.1925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -3.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -1.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 -3.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -1.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -3.4392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8537 -2.1925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 -2.1925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -0.9560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8537 -3.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5682 -1.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5662 -1.7810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 -3.0175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 11 1 0 0 0 0 9 13 1 0 0 0 0 10 13 2 0 0 0 0 14 10 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 2 0 0 0 0 M END " t 12 4 2 0 0 2 2 NA 4 1 InChI=1S/C18H16O4/c1-10-3-5-16-13(7-10)9-15(19)14-8-12(11(2)18(20)21)4-6-17(14)22-16/h3-8,11H,9H2,1-2H3,(H,20,21) CC(C(O)=O)C1=CC=C2OC3=C(CC(=O)C2=C1)C=C(C)C=C3 18 REHLODZXMGOGQP-UHFFFAOYSA-N 1576 C16H24O5 296.363 3743 3.16 -3.21 26281-69-6 75.99 0 exiproben " -INDIGO-08151712102D 21 21 0 0 0 0 0 0 0 0999 V2000 2.5032 -1.1492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7883 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9310 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -1.1492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6459 -2.3885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9310 -1.1492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -3.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9330 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6479 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 M END " t 6 9 1 0 0 1 11 NA 5 2 InChI=1S/C16H24O5/c1-2-3-4-7-10-20-11-13(17)12-21-15-9-6-5-8-14(15)16(18)19/h5-6,8-9,13,17H,2-4,7,10-12H2,1H3,(H,18,19) CCCCCCOCC(O)COC1=C(C=CC=C1)C(O)=O 7 YTPJKQPMTSNTGI-UHFFFAOYSA-N 1577 C17H20N4O 296.374 2301 2.54 -3.39 10321-12-7 48.47 0 propizepine -zepine " -INDIGO-08151712102D 22 24 0 0 0 0 0 0 0 0999 V2000 1.1300 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1300 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4156 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4156 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8424 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -3.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4156 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2989 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4156 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -4.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -3.5682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8782 -2.5262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -3.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.2305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -5.2305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -3.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -4.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -3.5682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -4.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -5.2305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -3.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -4.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 17 1 0 0 0 0 15 19 1 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 M END " t 11 5 1 0 0 1 3 NA 5 1 InChI=1S/C17H20N4O/c1-12(20(2)3)11-21-15-9-5-4-8-14(15)19-16-13(17(21)22)7-6-10-18-16/h4-10,12H,11H2,1-3H3,(H,18,19) CC(CN1C2=CC=CC=C2NC2=C(C=CC=N2)C1=O)N(C)C 18 YFLBETLXDPBWTD-UHFFFAOYSA-N 1578 C14H20N2O3S 296.39 1324 2.94 -3.21 664-95-9 75.27 0 glycyclamide gly- " -INDIGO-08151712102D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.3583 -3.2120 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.6235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7718 -2.4975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0532 -2.4975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 11 14 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 19 20 1 0 0 0 0 M END " f 6 7 1 0 0 1 2 NA 5 2 InChI=1S/C14H20N2O3S/c1-11-7-9-13(10-8-11)20(18,19)16-14(17)15-12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3,(H2,15,16,17) CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1 16 RIGBPMDIGYBTBJ-UHFFFAOYSA-N 1579 C17H16N2OS 296.39 315 3.51 -4.73 29462-18-8 41.46 0 bentazepam -azepam " -INDIGO-08151712102D 21 24 0 0 0 0 0 0 0 0999 V2000 -2.4914 -0.7390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7770 -1.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0666 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7770 -1.9817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4822 -2.7514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.9817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -0.7370 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6510 -2.7514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0666 -1.9817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0666 -1.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0635 -3.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7790 -2.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7790 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0635 -3.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7779 -2.7514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4894 -1.9817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4894 -1.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7779 -4.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4924 -3.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4924 -3.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 17 18 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 M END " f 10 5 2 0 0 2 1 NA 3 1 InChI=1S/C17H16N2OS/c20-14-10-18-16(11-6-2-1-3-7-11)15-12-8-4-5-9-13(12)21-17(15)19-14/h1-3,6-7H,4-5,8-10H2,(H,19,20) O=C1CN=C(C2=C(N1)SC1=C2CCCC1)C1=CC=CC=C1 22 AIZFEOPQVZBNGH-UHFFFAOYSA-N 1580 C20H24O2 296.41 1122 3.28 -4.64 107868-30-4 34.14 0 exemestane 13 -mestane " -INDIGO-08151712102D 25 28 0 0 0 0 0 0 0 0999 V2000 -0.7124 -2.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -3.2243 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0020 -2.8087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7124 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.2243 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0020 -1.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -4.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -4.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 -3.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -2.8087 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -5.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -1.9776 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8517 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8517 -4.4690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -1.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 -1.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.3993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -3.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -3.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 24 1 6 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 23 1 1 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 25 1 6 0 0 0 16 13 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 1 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 M END " a hormonal antineoplastic agent f 0 12 8 0 0 2 0 NA 2 0 InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1 C[C@]12CC[C@H]3[C@@H](CC(=C)C4=CC(=O)C=C[C@]34C)[C@@H]1CCC2=O 23 13 BFYIZQONLCFLEV-DAELLWKTSA-N OFP 1581 C20H24O2 296.41 1082 3.68 -4.64 57-63-6 40.46 0 ethinylestradiol 409 -estr- " -INDIGO-08151712102D 25 28 0 0 0 0 0 0 0 0999 V2000 1.4252 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -1.9781 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4252 -2.8095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7126 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -1.5624 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7126 -3.2252 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8525 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.8095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7126 -4.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -3.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -4.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -4.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1378 -3.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1378 -4.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8525 -4.4702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -2.3999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.6347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -3.6347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8523 -1.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5668 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 23 1 6 0 0 0 4 8 1 0 0 0 0 5 9 1 1 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 21 1 1 0 0 0 7 10 1 0 0 0 0 11 8 1 0 0 0 0 11 13 1 0 0 0 0 11 22 1 6 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 5 24 1 6 0 0 0 24 25 3 0 0 0 0 M END " A semisynthetic alkylated ESTRADIOL with a 17-alpha-ethinyl substitution. It has high estrogenic potency when administered orally, and is often used as the estrogenic component in ORAL CONTRACEPTIVES. f 6 12 0 2 0 0 0 NA 2 2 InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1 C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(O)=C4)[C@@H]1CC[C@@]2(O)C#C 21 380 BFPYWIDHMRZLRN-SLHNCBLASA-N OFP 1582 C19H24N2O 296.414 2046 2.18 -2.81 135729-61-2 23.55 0 palonosetron 27 -setron " -INDIGO-08151712102D 24 28 0 0 0 0 0 0 0 0999 V2000 0.0271 -1.7344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0271 -2.5594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6874 -2.9709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7436 -2.9709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6874 -3.7959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4019 -2.5594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7436 -3.7959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0271 -4.2094 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4019 -4.2094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1163 -2.9709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0271 -5.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1163 -3.7959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4019 -5.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6874 -5.4459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7415 -4.6219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4576 -2.5576 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1725 -2.9692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8865 -2.5559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8856 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1706 -1.3192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4566 -1.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2816 -1.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0681 -2.5294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 -2.1451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 8 5 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 8 7 1 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 13 14 1 0 0 0 0 8 15 1 6 0 0 0 16 4 1 1 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 18 1 0 0 0 0 16 24 1 6 0 0 0 M END " an antiemetic and antinauseant agent, it is a serotonin subtype 3 (5-HT3) receptor antagonist with a strong binding affinity for this receptor and little or no affinity for other receptors f 6 12 1 0 0 1 1 NA 3 0 InChI=1S/C19H24N2O/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20/h2,4,6,13,15,17H,1,3,5,7-12H2/t15-,17-/m1/s1 O=C1N(C[C@H]2CCCC3=CC=CC1=C23)[C@@H]1CN2CCC1CC2 25 23 CPZBLNMUGSZIPR-NVXWUHKLSA-N OFP 1584 C19H24N2O 296.414 170 2.71 -4.01 60-46-8 46.33 0 dimevamide " -INDIGO-08151712102D 22 23 0 0 0 0 0 0 0 0999 V2000 0.8209 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1065 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8209 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5354 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1065 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8404 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5354 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1065 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5354 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2519 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6080 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1065 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2519 -2.2744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2519 -0.8475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2519 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9643 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3225 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6080 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9663 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2519 -3.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9643 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3225 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 6 2 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 15 21 2 0 0 0 0 16 21 1 0 0 0 0 17 22 2 0 0 0 0 18 22 1 0 0 0 0 M END " t 12 6 1 0 0 1 6 NA 3 1 InChI=1S/C19H24N2O/c1-15(21(2)3)14-19(18(20)22,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15H,14H2,1-3H3,(H2,20,22) CC(CC(C(N)=O)(C1=CC=CC=C1)C1=CC=CC=C1)N(C)C 13 NARHAGIVSFTMIG-UHFFFAOYSA-N 1586 C18H20N2S 296.43 2327 4.7 -4.27 84-08-2 6.48 0 parathiazine " -INDIGO-08151712102D 21 24 0 0 0 0 0 0 0 0999 V2000 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7615 3.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0164 4.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8414 4.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0964 3.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 3 16 1 0 0 0 0 11 16 1 0 0 0 0 1 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 17 21 1 0 0 0 0 M END " f 12 6 0 0 0 0 3 NA 2 0 InChI=1S/C18H20N2S/c1-3-9-17-15(7-1)20(14-13-19-11-5-6-12-19)16-8-2-4-10-18(16)21-17/h1-4,7-10H,5-6,11-14H2 C(CN1C2=CC=CC=C2SC2=CC=CC=C12)N1CCCC1 20 KJKJUXGEMYCCJN-UHFFFAOYSA-N 1587 C18H20N2S 296.43 1742 4.71 -4.3 1982-37-2 6.48 0 methdilazine " -INDIGO-08151712102D 21 24 0 0 0 0 0 0 0 0999 V2000 4.9248 0.5946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1546 0.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9411 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1172 -0.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8215 0.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0246 0.4426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4413 -0.1407 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6444 0.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4309 0.8697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 1.0832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9494 0.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7359 -0.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0610 -0.5106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2746 -1.3075 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0714 -1.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6548 -0.9376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4517 -1.1511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6652 -1.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0819 -2.5314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2850 -2.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4627 0.7483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 7 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 5 21 1 0 0 0 0 2 21 1 0 0 0 0 M END " t 12 6 0 0 0 0 2 NA 2 0 InChI=1S/C18H20N2S/c1-19-11-10-14(12-19)13-20-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)20/h2-9,14H,10-13H2,1H3 CN1CCC(CN2C3=CC=CC=C3SC3=C2C=CC=C3)C1 20 HTMIBDQKFHUPSX-UHFFFAOYSA-N OFM 1589 C10H20N2S4 296.52 928 3.88 -4.37 97-77-8 6.48 0 disulfiram 12 " -INDIGO-08151712102D 16 15 0 0 0 0 0 0 0 0999 V2000 -1.4298 -1.1492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -2.3885 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -2.3885 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8597 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9747 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -3.2140 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8597 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 M END " A carbamate derivative used as an alcohol deterrent. It is a relatively nontoxic substance when administered alone, but markedly alters the intermediary metabolism of alcohol. When alcohol is ingested after administration of disulfiram, blood acetaldehyde concentrations are increased, followed by flushing, systemic vasodilation, respiratory difficulties, nausea, hypotension, and other symptoms (acetaldehyde syndrome). It acts by inhibiting aldehyde dehydrogenase. f 0 8 2 0 0 2 7 NA 2 0 InChI=1S/C10H20N2S4/c1-5-11(6-2)9(13)15-16-10(14)12(7-3)8-4/h5-8H2,1-4H3 CCN(CC)C(=S)SSC(=S)N(CC)CC 2 8 AUZONCFQVSMFAP-UHFFFAOYSA-N OFP 1590 C14H10Cl2O3 297.13 1147 4.41 -4.68 34645-84-6 46.53 0 fenclofenac -ac " -INDIGO-08151712102D 19 20 0 0 0 0 0 0 0 0999 V2000 0.0000 -2.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 -1.9734 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -4.4484 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 15 1 0 0 0 0 12 16 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 16 19 1 0 0 0 0 M END " f 12 1 1 0 2 1 4 NA 3 1 InChI=1S/C14H10Cl2O3/c15-10-5-6-13(11(16)8-10)19-12-4-2-1-3-9(12)7-14(17)18/h1-6,8H,7H2,(H,17,18) OC(=O)CC1=C(OC2=C(Cl)C=C(Cl)C=C2)C=CC=C1 13 IDKAXRLETRCXKS-UHFFFAOYSA-N 1591 C14H14Cl2N2O 297.18 3177 3.65 -3.92 35554-44-0 27.05 0 enilconazole -conazole " -INDIGO-08151712102D 20 21 0 0 0 0 0 0 0 0999 V2000 0.6241 -2.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4491 -2.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1256 -3.7987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2109 -1.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8624 -3.2151 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9506 -3.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 -1.7863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6236 -1.0712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5826 -3.6309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2456 -3.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3638 -3.0838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0251 -2.5012 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0274 -1.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2132 -0.3565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4040 -4.4195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5585 -4.5156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1888 -3.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6146 -0.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0269 0.3595 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2009 -2.5002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 2 0 0 0 0 10 16 2 0 0 0 0 11 17 2 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 18 19 1 0 0 0 0 1 20 1 0 0 0 0 M END " t 9 3 2 0 2 0 6 NA 3 0 InChI=1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2 ClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC=C 12 PZBPKYOVPCNPJY-UHFFFAOYSA-N 1592 C11H15N5O5 297.271 1892 -0.39 -1.33 121032-29-9 148.77 0 nelarabine 1 -arabine " -INDIGO-08151712102D 21 23 0 0 0 0 0 0 0 0999 V2000 0.5141 -5.0658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9996 -4.3980 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7600 -3.6257 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8313 -4.3980 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0451 -3.2140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4441 -3.1198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3045 -5.0740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0976 -3.6257 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3847 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0451 -2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8125 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3847 -2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0976 -3.6257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6678 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5274 -3.6257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0976 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8145 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0976 -1.1492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8145 -2.3885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5295 -3.6257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8125 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 6 0 0 0 4 7 1 1 0 0 0 8 4 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 8 6 1 0 0 0 0 8 11 1 6 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 M END " prodrug of ara-G f 5 6 0 0 0 0 3 NA 10 4 InChI=1S/C11H15N5O5/c1-20-9-5-8(14-11(12)15-9)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15)/t4-,6-,7+,10-/m1/s1 COC1=C2N=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)C2=NC(N)=N1 14 1 IXOXBSCIXZEQEQ-UHTZMRCNSA-N OFP 1594 C19H23NO2 297.398 1409 4.36 -4.92 64622-45-3 39.19 0 ibuprofen piconol -profen " -INDIGO-08151712102D 22 23 0 0 0 0 0 0 0 0999 V2000 -0.0020 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 M END " pyridyl ester of ibuprofen; structure given in first source; RN given refers to cpd without isomeric designation t 11 7 1 0 0 1 7 NA 3 0 InChI=1S/C19H23NO2/c1-14(2)12-16-7-9-17(10-8-16)15(3)19(21)22-13-18-6-4-5-11-20-18/h4-11,14-15H,12-13H2,1-3H3 CC(C)CC1=CC=C(C=C1)C(C)C(=O)OCC1=CC=CC=N1 14 ACEWLPOYLGNNHV-UHFFFAOYSA-N OFP 1595 C12H15N3O2S2 297.39 1315 2.77 -3.42 1492-02-0 71.95 0 glybuzole gly- " -INDIGO-08151712102D 19 20 0 0 0 0 0 0 0 0999 V2000 0.1904 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9048 -2.3870 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5241 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3184 -3.1014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4934 -3.1014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6193 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7902 -3.1587 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1771 -1.8813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6193 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6213 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8608 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0502 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3358 -3.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0502 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0502 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3358 -4.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0502 -3.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 13 16 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 M END " f 8 4 0 0 0 0 3 NA 5 1 InChI=1S/C12H15N3O2S2/c1-12(2,3)10-13-14-11(18-10)15-19(16,17)9-7-5-4-6-8-9/h4-8H,1-3H3,(H,14,15) CC(C)(C)C1=NN=C(NS(=O)(=O)C2=CC=CC=C2)S1 14 NMWQEPCLNXHPDX-UHFFFAOYSA-N 1596 C19H24N2O 296.414 3295 2.74 -4.84 6829-98-7 30.12 0 imipramine oxide " -INDIGO-08151712102D 22 24 0 0 0 0 0 0 0 0999 V2000 -0.3601 -3.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3539 -3.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3601 -2.7539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -3.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3519 -2.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0721 -2.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7820 -3.9916 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3519 -1.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0639 -2.7539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0721 -1.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7841 -2.7539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4961 -3.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7820 -4.8162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4961 -4.4029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0552 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0639 -1.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7759 -2.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7754 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7841 -1.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4961 -2.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7759 -1.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4961 -1.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 2 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 2 0 0 0 0 15 18 1 0 0 0 0 16 21 1 0 0 0 0 17 21 2 0 0 0 0 19 22 2 0 0 0 0 20 22 1 0 0 0 0 M CHG 2 7 1 14 -1 M END " f 12 7 0 0 0 0 4 NA 3 0 InChI=1S/C19H24N2O/c1-21(2,22)15-7-14-20-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)20/h3-6,8-11H,7,12-15H2,1-2H3 C[N+](C)([O-])CCCN1C2=CC=CC=C2CCC2=C1C=CC=C2 16 QZIQORUGXBPDSU-UHFFFAOYSA-N 1597 C18H19NOS 297.42 3615 5.18 -5.57 27877-51-6 12.47 1 tolindate " -INDIGO-08151712102D 21 23 0 0 0 0 0 0 0 0999 V2000 0.3582 -1.5619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -1.5619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.7984 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -1.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4995 -1.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -1.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4995 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -1.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 14 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 M END " f 12 5 1 0 0 1 3 NA 2 0 InChI=1S/C18H19NOS/c1-13-5-3-8-16(11-13)19(2)18(21)20-17-10-9-14-6-4-7-15(14)12-17/h3,5,8-12H,4,6-7H2,1-2H3 CN(C(=S)OC1=CC2=C(CCC2)C=C1)C1=CC(C)=CC=C1 17 ANJNOJFLVNXCHT-UHFFFAOYSA-N 1598 C18H19NOS 297.42 972 4.26 -5 116539-59-4 21.26 0 duloxetine 211 -oxetine " -INDIGO-08151712102D 21 23 0 0 0 0 0 0 0 0999 V2000 0.3584 -2.3877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -1.9740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3584 -3.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -2.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0710 -3.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3543 -3.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3372 -3.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7242 -1.8819 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0710 -4.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7836 -3.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3543 -4.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -1.1488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1706 -3.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4081 -2.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3584 -4.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7836 -4.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 -3.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5003 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 -4.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 2 0 0 0 0 13 17 2 0 0 0 0 14 20 1 0 0 0 0 15 16 2 0 0 0 0 18 21 2 0 0 0 0 19 21 1 0 0 0 0 M END " A thiophene derivative and selective NEUROTRANSMITTER UPTAKE INHIBITOR for SEROTONIN and NORADRENALINE (SNRI). It is an ANTIDEPRESSIVE AGENT and ANXIOLYTIC, and is also used for the treatment of pain in patients with DIABETES MELLITUS and FIBROMYALGIA. f 14 4 0 0 0 0 6 NA 2 1 InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1 CNCC[C@H](OC1=CC=CC2=C1C=CC=C2)C1=CC=CS1 16 125 ZEUITGRIYCTCEM-KRWDZBQOSA-N OFP 1599 C20H43N 297.571 3169 9.01 -7.15 124-28-7 3.24 1 dimantine " -INDIGO-08151712102D 21 20 0 0 0 0 0 0 0 0999 V2000 -1.7883 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9330 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6479 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7883 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3628 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0777 -1.5630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7927 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0777 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9330 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6479 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3628 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0777 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7927 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 M END " f 0 20 0 0 0 0 17 NA 1 0 InChI=1S/C20H43N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)3/h4-20H2,1-3H3 CCCCCCCCCCCCCCCCCCN(C)C 0 NAPSCFZYZVSQHF-UHFFFAOYSA-N 1600 C7H8ClN3O4S2 297.73 1385 -0.36 -2.12 58-93-5 118.36 0 hydrochlorothiazide 1131 -tizide " -INDIGO-08151712102D 17 18 0 0 0 0 0 0 0 0999 V2000 -0.7145 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -2.3645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.9355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3882 -2.2820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3276 -2.2820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 9 16 1 0 0 0 0 16 17 2 0 0 0 0 5 17 1 0 0 0 0 M END " A thiazide diuretic often considered the prototypical member of this class. It reduces the reabsorption of electrolytes from the renal tubules. This results in increased excretion of water and electrolytes, including sodium, potassium, chloride, and magnesium. It is used in the treatment of several disorders including edema, hypertension, diabetes insipidus, and hypoparathyroidism. f 6 1 0 0 1 0 1 NA 7 3 InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13) NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1 15 704 JZUFKLXOESDKRF-UHFFFAOYSA-N OFP 1601 C16H14N2O4 298.298 182 3.07 -3.31 68302-57-8 102.51 0 amlexanox -xanox " -INDIGO-08151712102D 22 24 0 0 0 0 0 0 0 0999 V2000 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 7 21 1 0 0 0 0 21 22 2 0 0 0 0 4 22 1 0 0 0 0 M END " The mechanism of action by which amlexanox accelerates healing of aphthous ulcers is unknown. In vitro studies have demonstrated amlexanox to be a potent inhibitor of the formation and/or release of inflammatory mediators (histamine and leukotrienes) from mast cells, neutrophils and mononuclear cells. f 11 3 2 0 0 2 2 NA 6 2 InChI=1S/C16H14N2O4/c1-7(2)8-3-4-12-9(5-8)13(19)10-6-11(16(20)21)14(17)18-15(10)22-12/h3-7H,1-2H3,(H2,17,18)(H,20,21) CC(C)C1=CC=C2OC3=C(C=C(C(O)=O)C(N)=N3)C(=O)C2=C1 18 SGRYPYWGNKJSDL-UHFFFAOYSA-N OFM 1602 C18H18O4 298.338 1781 3.25 -4.96 18493-30-6 44.76 0 metochalcone " -INDIGO-08151712102D 22 23 0 0 0 0 0 0 0 0999 V2000 -0.1945 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5200 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1945 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9089 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6234 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9089 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6234 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3378 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6234 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3378 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3378 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0523 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7667 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2344 -2.7994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9489 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6634 -1.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9489 -1.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6634 -2.7995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3778 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3778 -1.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0923 -1.1494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0923 -0.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 2 14 2 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 16 20 2 0 0 0 0 17 15 2 0 0 0 0 15 18 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 M END " f 12 3 3 0 0 1 6 NA 4 0 InChI=1S/C18H18O4/c1-20-14-7-4-13(5-8-14)6-11-17(19)16-10-9-15(21-2)12-18(16)22-3/h4-12H,1-3H3 COC1=CC=C(C=CC(=O)C2=C(OC)C=C(OC)C=C2)C=C1 14 HVAKUYCEWDPRCA-UHFFFAOYSA-N 1603 C16H18N4O2 298.346 2202 2.38 -2.28 3605-01-4 50.72 0 piribedil -dil " -INDIGO-08151712102D 22 25 0 0 0 0 0 0 0 0999 V2000 0.3562 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 10 14 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 M END " A dopamine D2 agonist. It is used in the treatment of parkinson disease, particularly for alleviation of tremor. It has also been used for circulatory disorders and in other applications as a D2 agonist. f 10 6 0 0 0 0 3 NA 6 0 InChI=1S/C16H18N4O2/c1-4-17-16(18-5-1)20-8-6-19(7-9-20)11-13-2-3-14-15(10-13)22-12-21-14/h1-5,10H,6-9,11-12H2 C(N1CCN(CC1)C1=NC=CC=N1)C1=CC2=C(OCO2)C=C1 20 OQDPVLVUJFGPGQ-UHFFFAOYSA-N 1604 C16H18N4O2 298.346 1907 0.91 -3.53 51-12-7 83.12 0 nialamide " -INDIGO-08151712102D 22 23 0 0 0 0 0 0 0 0999 V2000 -2.5001 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -2.3855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -1.1478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2141 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2141 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9282 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9282 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6422 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6422 -3.2101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 -3.2101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2141 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2141 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9302 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9302 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6422 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6422 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 M END " An MAO inhibitor that is used as an antidepressive agent. f 11 3 2 0 0 2 7 NA 6 3 InChI=1S/C16H18N4O2/c21-15(18-12-13-4-2-1-3-5-13)8-11-19-20-16(22)14-6-9-17-10-7-14/h1-7,9-10,19H,8,11-12H2,(H,18,21)(H,20,22) O=C(CCNNC(=O)C1=CC=NC=C1)NCC1=CC=CC=C1 16 NOIIUHRQUVNIDD-UHFFFAOYSA-N 1605 C17H14O3S 298.36 2858 3.5 -4.33 74711-43-6 54.37 0 zaltoprofen -profen " -INDIGO-08151712102D 21 23 0 0 0 0 0 0 0 0999 V2000 1.7795 -1.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4941 -2.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7795 -0.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0648 -2.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2088 -1.7815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4941 -3.0183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 -1.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0648 -3.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3604 -2.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 -3.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3604 -3.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6573 -1.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -3.4402 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4887 -1.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -3.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9515 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -2.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -3.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -1.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 -3.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 -2.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 M END " t 12 3 2 0 0 2 2 NA 3 1 InChI=1S/C17H14O3S/c1-10(17(19)20)11-6-7-15-12(8-11)9-14(18)13-4-2-3-5-16(13)21-15/h2-8,10H,9H2,1H3,(H,19,20) CC(C(O)=O)C1=CC=C2SC3=C(C=CC=C3)C(=O)CC2=C1 18 MUXFZBHBYYYLTH-UHFFFAOYSA-N 1606 C16H26O5 298.379 245 3.06 -2.81 71963-77-4 46.15 0 artemether 2 arte- " -INDIGO-08151712102D 24 27 0 0 0 0 0 0 0 0999 V2000 -0.3850 -5.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3850 -4.5529 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3306 -4.1397 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1007 -4.1416 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3268 -3.3095 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0443 -4.5492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7562 -4.5191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1007 -3.3133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3888 -2.8982 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0406 -2.8982 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0244 -2.5488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7581 -4.1359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4136 -4.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3888 -2.0717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0406 -2.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7581 -3.3095 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4883 -1.9816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0733 -1.3092 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7551 -1.3092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4136 -2.9320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4865 -0.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3888 -3.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0406 -3.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3306 -4.8966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 3 24 1 6 0 0 0 4 7 1 1 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 10 5 1 0 0 0 0 5 11 1 6 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 9 8 1 0 0 0 0 9 14 1 0 0 0 0 9 22 1 1 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 23 1 6 0 0 0 11 17 1 0 0 0 0 16 12 1 0 0 0 0 18 14 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 6 0 0 0 18 17 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 6 0 0 0 M END " An artemisinin derivative that is used in the treatment of MALARIA. f 0 16 0 0 0 0 1 NA 5 0 InChI=1S/C16H26O5/c1-9-5-6-12-10(2)13(17-4)18-14-16(12)11(9)7-8-15(3,19-14)20-21-16/h9-14H,5-8H2,1-4H3/t9-,10-,11+,12+,13+,14-,15-,16-/m1/s1 CO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3 19 2 SXYIRMFQILZOAM-HVNFFKDJSA-N OFP 1607 C18H22N2O2 298.386 3434 5.16 -4.81 101-93-9 42.85 1 phenacaine -caine " -INDIGO-08151712102D 22 23 0 0 0 0 0 0 0 0999 V2000 -0.3542 -2.3972 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 -3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -1.9857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3603 -3.6357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -3.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -1.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -2.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0748 -3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -0.7472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -1.9857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0748 -2.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7913 -3.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -1.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7913 -1.9857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5037 -3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2120 -0.7472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5037 -2.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9326 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -1.9857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6470 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9326 -2.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6470 -1.9857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 4 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 M END " f 12 5 1 0 0 1 6 NA 4 1 InChI=1S/C18H22N2O2/c1-4-21-17-10-6-15(7-11-17)19-14(3)20-16-8-12-18(13-9-16)22-5-2/h6-13H,4-5H2,1-3H3,(H,19,20) CCOC1=CC=C(NC(C)=NC2=CC=C(OCC)C=C2)C=C1 14 QXDAEKSDNVPFJG-UHFFFAOYSA-N 1608 C18H22N2O2 298.386 487 3.06 -3.98 57775-29-8 57.28 0 carazolol -olol " -INDIGO-08151712102D 22 24 0 0 0 0 0 0 0 0999 V2000 0.3562 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4995 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4995 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9285 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9285 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 13 15 1 0 0 0 0 13 18 2 0 0 0 0 14 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 22 2 0 0 0 0 M END " t 12 6 0 0 0 0 6 NA 4 3 InChI=1S/C18H22N2O2/c1-12(2)19-10-13(21)11-22-17-9-5-8-16-18(17)14-6-3-4-7-15(14)20-16/h3-9,12-13,19-21H,10-11H2,1-2H3 CC(C)NCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2 15 BQXQGZPYHWWCEB-UHFFFAOYSA-N 1609 C17H22N4O 298.39 1812 2.99 -3.63 25905-77-5 50.28 0 minaprine " -INDIGO-08151712102D 22 24 0 0 0 0 0 0 0 0999 V2000 -1.0707 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -3.6235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2141 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2141 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9306 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9306 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2141 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2141 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9306 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9306 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 22 1 0 0 0 0 M END " Agr 1240 refers to di-HCl; short-acting type A MAO inhibitor (MAOI) of mild potency; structure f 10 7 0 0 0 0 5 NA 5 1 InChI=1S/C17H22N4O/c1-14-13-16(15-5-3-2-4-6-15)19-20-17(14)18-7-8-21-9-11-22-12-10-21/h2-6,13H,7-12H2,1H3,(H,18,20) CC1=C(NCCN2CCOCC2)N=NC(=C1)C1=CC=CC=C1 16 LDMWSLGGVTVJPG-UHFFFAOYSA-N 1610 C14H22N2O3S 298.4 2196 3.45 -1.86 17243-64-0 49.85 0 piprozolin " -INDIGO-08151712102D 20 21 0 0 0 0 0 0 0 0999 V2000 2.3078 -2.2505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5140 -2.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2460 -3.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8613 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4153 -3.2489 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9620 -3.6601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8613 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1780 -2.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6740 -3.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9620 -4.4847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5754 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5360 -2.0643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3901 -3.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6740 -4.8979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2501 -2.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3901 -4.4847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9641 -2.0643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2501 -3.3021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6781 -2.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3921 -2.0643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 12 15 1 4 0 0 0 13 16 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 M END " 10 articles in Arzneim Forsch 27(2b):467;1977; structure f 0 10 4 0 0 2 5 NA 5 0 InChI=1S/C14H22N2O3S/c1-3-16-11(10-12(17)19-4-2)20-14(13(16)18)15-8-6-5-7-9-15/h10,14H,3-9H2,1-2H3 CCOC(=O)C=C1SC(N2CCCCC2)C(=O)N1CC 13 UAXYBJSAPFTPNB-UHFFFAOYSA-N 1611 C20H26O2 298.426 3345 6.01 -5.22 130-73-4 40.46 1 methestrol -estr- " -INDIGO-08151712102D 22 23 0 0 0 0 0 0 0 0999 V2000 -0.3562 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 2 0 0 0 0 16 20 1 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 M END " f 12 8 0 0 0 0 5 NA 2 2 InChI=1S/C20H26O2/c1-5-17(15-7-9-19(21)13(3)11-15)18(6-2)16-8-10-20(22)14(4)12-16/h7-12,17-18,21-22H,5-6H2,1-4H3 CCC(C(CC)C1=CC(C)=C(O)C=C1)C1=CC(C)=C(O)C=C1 12 PYWBJEDBESDHNP-UHFFFAOYSA-N 1612 C20H26O2 298.426 1965 2.65 -4.48 68-23-5 37.3 0 norethynodrel -gest- " -INDIGO-08151712102D 25 28 0 0 0 0 0 0 0 0999 V2000 1.0669 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -1.9781 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0669 -2.8095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7815 -1.5624 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3543 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -3.2252 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4941 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4941 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4941 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -2.8095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3543 -4.0566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2088 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -3.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -4.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -4.0566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7836 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7836 -4.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -3.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -4.0566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2109 -4.4702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -2.4000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -3.6347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -3.6347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 25 1 6 0 0 0 4 8 1 6 0 0 0 4 9 1 1 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 12 6 1 0 0 0 0 6 13 1 0 0 0 0 6 23 1 1 0 0 0 7 10 1 0 0 0 0 8 14 3 0 0 0 0 12 11 1 0 0 0 0 12 15 1 0 0 0 0 12 24 1 6 0 0 0 13 16 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 M END " A synthetic progestational hormone with actions and uses similar to those of PROGESTERONE. It has been used in the treatment of functional uterine bleeding and ENDOMETRIOSIS. As a contraceptive (CONTRACEPTIVE AGENTS), it has usually been administered in combination with MESTRANOL. f 0 15 3 2 0 1 0 NA 2 1 InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,16-18,22H,4-12H2,2H3/t16-,17-,18+,19+,20+/m1/s1 C[C@]12CC[C@H]3[C@@H](CCC4=C3CCC(=O)C4)[C@@H]1CC[C@@]2(O)C#C 21 ICTXHFFSOAJUMG-SLHNCBLASA-N OFM 1613 C20H26O2 298.426 1962 2.79 -4.65 68-22-4 37.3 0 norethisterone 79 -gest- " -INDIGO-08151712102D 26 29 0 0 0 0 0 0 0 0999 V2000 2.2393 -2.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5248 -3.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5248 -4.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2393 -4.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9538 -4.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9538 -3.2411 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6682 -2.8286 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6682 -4.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3827 -4.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3827 -3.2411 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3827 -1.5910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6682 -2.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0971 -2.8286 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0971 -2.0035 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8817 -3.0835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3667 -2.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8818 -1.7486 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8103 -4.4786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9538 -2.4161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3827 -2.4161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0971 -1.1785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6682 -3.6536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0971 -3.6536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1368 -0.9640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3503 -0.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6787 -1.5351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 5 8 1 0 0 0 0 7 6 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 11 14 1 0 0 0 0 12 7 1 0 0 0 0 10 13 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 3 18 2 0 0 0 0 6 19 1 1 0 0 0 10 20 1 1 0 0 0 14 21 1 1 0 0 0 7 22 1 6 0 0 0 13 23 1 6 0 0 0 17 24 1 6 0 0 0 24 25 3 0 0 0 0 17 26 1 1 0 0 0 M END " A synthetic progestational hormone with actions similar to those of PROGESTERONE but functioning as a more potent inhibitor of ovulation. It has weak estrogenic and androgenic properties. The hormone has been used in treating amenorrhea, functional uterine bleeding, endometriosis, and for CONTRACEPTION. f 0 15 3 2 0 1 0 NA 2 1 InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1 C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#C 22 73 VIKNJXKGJWUCNN-XGXHKTLJSA-N OFP 1614 C20H26O2 298.426 319 6.04 -4.92 85-95-0 40.46 1 benzestrol -estr- " -INDIGO-08151712102D 22 23 0 0 0 0 0 0 0 0999 V2000 -0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 13 17 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 M END " f 12 8 0 0 0 0 6 NA 2 2 InChI=1S/C20H26O2/c1-4-19(14(3)15-6-10-17(21)11-7-15)20(5-2)16-8-12-18(22)13-9-16/h6-14,19-22H,4-5H2,1-3H3 CCC(C(C)C1=CC=C(O)C=C1)C(CC)C1=CC=C(O)C=C1 12 DUTFBSAKKUNBAL-UHFFFAOYSA-N 1615 C18H22N2S 298.45 2749 5 -4.55 84-96-8 6.48 0 alimemazine " -INDIGO-08151712102D 21 23 0 0 0 0 0 0 0 0999 V2000 0.9526 1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 2.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6671 2.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3816 2.2393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0960 2.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3816 1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 2.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 2.2393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 2.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 3.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9053 3.8893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6197 3.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6197 2.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9053 2.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9053 1.4143 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 8 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 M END " A phenothiazine derivative that is used as an antipruritic. t 12 6 0 0 0 0 4 NA 2 0 InChI=1S/C18H22N2S/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)21-18-11-7-5-9-16(18)20/h4-11,14H,12-13H2,1-3H3 CC(CN(C)C)CN1C2=CC=CC=C2SC2=C1C=CC=C2 16 ZZHLYYDVIOPZBE-UHFFFAOYSA-N OFM 1616 C18H22N2S 298.45 872 5.35 -4.41 60-91-3 6.48 1 diethazine " -INDIGO-08151712102D 21 23 0 0 0 0 0 0 0 0999 V2000 -3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 8 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 M END " phenothiazine derivative anti-Parkinson agent with anticholinergic and antihistaminic actions; is effective against Parkinson tremor; minor descriptor (75-86); on-line & INDEX MEDICUS search PHENOTHIAZINES (75-86); RN given refers to cpd without isomeric designation f 12 6 0 0 0 0 5 NA 2 0 InChI=1S/C18H22N2S/c1-3-19(4-2)13-14-20-15-9-5-7-11-17(15)21-18-12-8-6-10-16(18)20/h5-12H,3-4,13-14H2,1-2H3 CCN(CC)CCN1C2=CC=CC=C2SC2=C1C=CC=C2 16 LURMIKVZJSMXQE-UHFFFAOYSA-N 1617 C18H34O3 298.467 3527 5.58 -5.07 141-22-0 57.53 1 ricinoleic acid " -INDIGO-08151712102D 21 20 0 0 0 0 0 0 0 0999 V2000 2.2001 -1.5630 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4831 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9149 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2001 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7682 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6299 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0574 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3448 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7723 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0597 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4872 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7746 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2021 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4895 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9170 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6319 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3468 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0617 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7766 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4916 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7766 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 6 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 M END " f 0 15 3 0 0 1 15 NA 3 2 InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9-/t17-/m1/s1 CCCCCC[C@@H](O)C\C=C/CCCCCCCC(O)=O 2 WBHHMMIMDMUBKC-QJWNTBNXSA-N 1618 C18H34O3 298.467 2404 5.62 -4.8 56695-65-9 57.53 1 rosaprostol -prost- " -INDIGO-08151712102D 24 24 0 0 0 0 0 0 0 0999 V2000 -1.4760 -1.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7615 -2.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1904 -2.0656 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0471 -1.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4586 -2.8373 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8455 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -2.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7442 -3.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2898 -2.8373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5272 -2.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3818 -1.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0297 -2.8373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0963 -2.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3153 -3.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8107 -1.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3992 -2.8373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5252 -2.0656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8107 -0.8291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1136 -3.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8301 -2.8373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4289 -0.9786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4330 -0.8475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4586 -3.6623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1904 -1.2406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 6 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 6 3 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 1 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 5 23 1 6 0 0 0 3 24 1 1 0 0 0 M END " t 0 17 1 0 0 1 12 NA 3 2 InChI=1S/C18H34O3/c1-2-3-4-7-10-15-13-14-17(19)16(15)11-8-5-6-9-12-18(20)21/h15-17,19H,2-14H2,1H3,(H,20,21)/t15-,16+,17?/m0/s1 CCCCCC[C@H]1CCC(O)[C@@H]1CCCCCCC(O)=O 5 NMAOJFAMEOVURT-RTKIROINSA-N 1619 C12H17N3O4S 299.35 1426 -0.39 -2.64 64221-86-9 113.72 0 imipenem 6 -penem " -INDIGO-08151712102D 22 23 0 0 0 0 0 0 0 0999 V2000 0.4056 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1205 -2.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4056 -4.0395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3093 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7248 -2.8002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3093 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7248 -1.9747 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5503 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4056 -1.5630 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0181 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5503 -1.9747 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1341 -3.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1205 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2652 -1.5630 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8354 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9801 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2652 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5503 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2652 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9801 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7248 -1.1492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3373 -1.1779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 7 5 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 10 1 0 0 0 0 11 7 1 0 0 0 0 7 21 1 6 0 0 0 11 8 1 1 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 14 11 1 0 0 0 0 11 22 1 1 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 1 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 M END " Semisynthetic thienamycin that has a wide spectrum of antibacterial activity against gram-negative and gram-positive aerobic and anaerobic bacteria, including many multiresistant strains. It is stable to beta-lactamases. Clinical studies have demonstrated high efficacy in the treatment of infections of various body systems. Its effectiveness is enhanced when it is administered in combination with CILASTATIN, a renal dipeptidase inhibitor. f 0 7 5 0 0 3 6 NA 7 4 InChI=1S/C12H17N3O4S/c1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17/h5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19)/t6-,7-,9-/m1/s1 C[C@@H](O)[C@@H]1[C@H]2CC(SCCNC=N)=C(N2C1=O)C(O)=O 12 2 ZSKVGTPCRGIANV-ZXFLCMHBSA-N OFP 1620 C18H21NO3 299.37 1785 1.24 -1.95 143-52-2 49.77 0 metopon " -INDIGO-08151712102D 24 28 0 0 0 0 0 0 0 0999 V2000 1.0565 -4.7994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8283 -4.0019 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4131 -3.2928 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0288 -4.5733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6567 -4.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4152 -3.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8283 -2.5816 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0021 -2.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8283 -4.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0575 -4.7274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0698 -3.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8283 -2.5816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4131 -1.8725 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6567 -2.5816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -1.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6567 -4.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4152 -1.8725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6567 -2.5816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8263 -1.1531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0719 -4.7192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0719 -3.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5436 -0.7399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2415 -1.8663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2517 -1.3874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 6 0 0 0 7 3 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 9 2 0 0 0 0 6 12 1 0 0 0 0 13 7 1 0 0 0 0 7 14 1 0 0 0 0 7 23 1 1 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 11 14 1 0 0 0 0 12 17 1 0 0 0 0 12 18 2 0 0 0 0 13 17 1 0 0 0 0 13 19 1 0 0 0 0 13 24 1 6 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 M END " f 6 11 1 0 0 1 0 NA 4 1 InChI=1S/C18H21NO3/c1-17-14(21)6-4-11-12-9-10-3-5-13(20)16(22-17)15(10)18(11,17)7-8-19(12)2/h3,5,11-12,20H,4,6-9H2,1-2H3/t11-,12+,17-,18-/m0/s1 CN1CC[C@@]23[C@H]4CCC(=O)[C@]2(C)OC2=C3C(C[C@@H]14)=CC=C2O 23 NPZXCTIHHUUEEJ-CMKMFDCUSA-N 1621 C18H21NO3 299.37 1386 1.13 -2.57 125-29-1 38.77 0 hydrocodone 458 " -INDIGO-08151712102D 25 29 0 0 0 0 0 0 0 0999 V2000 2.5672 -4.7274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1664 -4.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3381 -4.0019 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5795 -3.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9229 -3.2928 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4810 -4.5733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1664 -2.5816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0945 -3.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3381 -2.5816 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5118 -2.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3186 -4.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3186 -2.5816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9229 -1.8725 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5077 -1.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1469 -4.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0945 -1.8725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1469 -2.5816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3360 -1.1531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8642 -4.4171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5621 -3.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0534 -0.7399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5816 -4.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7512 -1.8663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3381 -4.8302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7635 -1.3874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 3 24 1 1 0 0 0 4 7 1 0 0 0 0 5 8 1 6 0 0 0 9 5 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 9 7 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 13 9 1 0 0 0 0 9 23 1 1 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 13 16 1 0 0 0 0 13 18 1 0 0 0 0 13 25 1 6 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 M END " Narcotic analgesic related to CODEINE, but more potent and more addicting by weight. It is used also as cough suppressant. f 6 11 1 0 0 1 1 NA 4 0 InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-12,17H,4-5,7-9H2,1-2H3/t11-,12+,17-,18-/m0/s1 COC1=CC=C2C[C@@H]3[C@@H]4CCC(=O)[C@@H]5OC1=C2[C@]45CCN3C 23 292 LLPOLZWFYMWNKH-CMKMFDCUSA-N OFP 1622 C18H21NO3 299.37 725 0.98 -2.72 76-57-3 41.93 0 codeine 289 " -INDIGO-08151712102D 25 29 0 0 0 0 0 0 0 0999 V2000 2.5661 -4.7216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1637 -3.9970 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3364 -3.9970 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5784 -3.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9238 -3.2887 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4824 -4.5677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1637 -2.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0965 -3.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3364 -2.5784 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5112 -2.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3182 -3.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3182 -2.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9238 -1.8702 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5071 -1.1517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1455 -3.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0965 -1.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1455 -2.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3344 -1.1517 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8620 -4.4116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5581 -3.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0508 -0.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5784 -3.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7511 -1.8640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3364 -4.8243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7614 -1.3857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 3 24 1 1 0 0 0 4 7 2 0 0 0 0 5 8 1 6 0 0 0 9 5 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 9 7 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 13 9 1 0 0 0 0 9 23 1 1 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 13 16 1 0 0 0 0 13 18 1 0 0 0 0 13 25 1 6 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 M END " An opioid analgesic related to MORPHINE but with less potent analgesic properties and mild sedative effects. It also acts centrally to suppress cough. f 6 10 2 0 0 0 1 NA 4 1 InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1 COC1=CC=C2C[C@@H]3[C@@H]4C=C[C@H](O)[C@@H]5OC1=C2[C@]45CCN3C 22 251 OROGSEYTTFOCAN-DNJOTXNNSA-N OFP 1623 C19H25NO2 299.414 1976 3.01 -4.17 447-41-6 52.49 0 buphenine " -INDIGO-08151712102D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.4281 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4281 -1.1478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8561 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8561 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2862 -3.6213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2842 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2842 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 M END " A beta-adrenergic agonist. Nylidrin causes peripheral vasodilation, a positive inotropic effect, and increased gastric volume of gastric juice. It is used in the treatment of peripheral vascular disorders and premature labor. f 12 7 0 0 0 0 7 NA 3 3 InChI=1S/C19H25NO2/c1-14(8-9-16-6-4-3-5-7-16)20-15(2)19(22)17-10-12-18(21)13-11-17/h3-7,10-15,19-22H,8-9H2,1-2H3 CC(CCC1=CC=CC=C1)NC(C)C(O)C1=CC=C(O)C=C1 12 PTGXAUBQBSGPKF-UHFFFAOYSA-N 1624 C18H23N2S 299.46 2628 0.48 -6.29 2338-21-8 3.24 0 thiazinam " -INDIGO-08151712102D 21 23 0 0 0 0 0 0 0 0999 V2000 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6039 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2539 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 M CHG 1 18 1 M END " t 12 6 0 0 0 0 3 NA 2 0 InChI=1S/C18H23N2S/c1-14(20(2,3)4)13-19-15-9-5-7-11-17(15)21-18-12-8-6-10-16(18)19/h5-12,14H,13H2,1-4H3/q+1 CC(CN1C2=CC=CC=C2SC2=C1C=CC=C2)[N+](C)(C)C 16 CDXCCYNINPIWGE-UHFFFAOYSA-N 1625 C18H37NO2 299.499 2045 6 -5.34 544-31-0 49.33 1 palmidrol " -INDIGO-08151712102D 21 20 0 0 0 0 0 0 0 0999 V2000 -2.5012 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9310 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6459 -0.7374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9310 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3629 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0778 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7883 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7927 -1.1492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9330 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6480 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3629 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0778 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7927 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 M END " a cannabinoid receptor-inactive eCB-related molecule used as prophylactic in helping to prevent respiratory viral infection; structure f 0 17 1 0 0 1 16 NA 3 2 InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19-16-17-20/h20H,2-17H2,1H3,(H,19,21) CCCCCCCCCCCCCCCC(=O)NCCO 2 HXYVTAGFYLMHSO-UHFFFAOYSA-N 1626 C13H6ClN5O2 299.67 3622 1.8 -2.88 58712-69-9 93.65 0 traxanox -xanox " -INDIGO-08151712102D 21 24 0 0 0 0 0 0 0 0999 V2000 -1.0256 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0256 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3132 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7421 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3132 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4033 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7421 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4545 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0256 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4033 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1177 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4545 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1710 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4033 -4.0370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1177 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8322 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1710 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0983 -0.7902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4852 -2.0676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9295 -0.7902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1690 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 9 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 13 17 2 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 M END " f 12 0 1 0 1 1 1 NA 7 1 InChI=1S/C13H6ClN5O2/c14-9-5-6(12-16-18-19-17-12)4-8-10(20)7-2-1-3-15-13(7)21-11(8)9/h1-5H,(H,16,17,18,19) ClC1=CC(=CC2=C1OC1=NC=CC=C1C2=O)C1=NN=NN1 22 MLCGWPUVZKTVLO-UHFFFAOYSA-N 1627 C16H14ClN3O 299.76 594 3.79 -4.18 58-25-3 53.14 0 chlordiazepoxide 54 -azepam " -INDIGO-08151712102D 21 23 0 0 0 0 0 0 0 0999 V2000 2.2538 -0.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5552 0.2525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0408 0.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2365 0.7139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5915 1.2283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1230 0.8158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8374 1.2283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8374 2.0533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5519 2.4658 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1230 2.4658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5915 2.0533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2365 2.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0529 3.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2646 3.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0810 4.4195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6858 4.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4741 4.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6577 3.9331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0408 2.3841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5552 3.0291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3988 1.6408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 12 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 3 21 1 0 0 0 0 M CHG 2 19 1 20 -1 M END " An anxiolytic benzodiazepine derivative with anticonvulsant, sedative, and amnesic properties. It has also been used in the symptomatic treatment of alcohol withdrawal. f 12 2 2 0 1 2 1 NA 4 1 InChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9H,10H2,1H3,(H,18,19) CNC1=NC2=CC=C(Cl)C=C2C(C2=CC=CC=C2)=[N+]([O-])C1 19 39 ANTSCNMPPGJYLG-UHFFFAOYSA-N OFP 1628 C14H22ClN3O2 299.8 1782 2.34 -2.99 364-62-5 67.59 0 metoclopramide 96 -pride " -INDIGO-08151712102D 20 20 0 0 0 0 0 0 0 0999 V2000 -0.7142 -1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7142 -1.1481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4285 -2.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7142 -1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1407 -1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4285 -3.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4285 -2.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1407 -1.1481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8570 -2.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1407 -3.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1427 -1.9729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8570 -0.7368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8570 -3.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1407 -4.4471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8570 -2.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1427 -1.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5712 -3.6224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5712 -1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8570 -0.7368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 M END " A dopamine D2 antagonist that is used as an antiemetic. f 6 7 1 0 1 1 7 NA 5 2 InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19) CCN(CC)CCNC(=O)C1=C(OC)C=C(N)C(Cl)=C1 8 78 TTWJBBZEZQICBI-UHFFFAOYSA-N OFP 1629 C10H12N4O5S 300.29 2572 -0.65 -1.5 89786-04-9 122.46 0 tazobactam 78 -bactam " -INDIGO-08151712102D 21 23 0 0 0 0 0 0 0 0999 V2000 -1.3554 -0.1179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1804 -0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1804 -0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3554 -0.9429 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5708 -1.1978 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0858 -0.5304 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5707 0.1370 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7637 0.4655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9833 -1.9123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1437 -1.6103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6286 -0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3431 -0.5304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4975 -1.1137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4294 -1.3508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2363 -1.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6488 -0.8079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0968 -0.1948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3158 0.9217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8678 1.5348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4912 1.0932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3554 -1.7679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 5 1 0 0 0 0 1 7 1 0 0 0 0 2 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 2 0 0 0 0 6 11 1 6 0 0 0 11 12 1 0 0 0 0 6 13 1 1 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 7 18 1 1 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 4 21 1 1 0 0 0 M END " A penicillanic acid and sulfone derivative and potent BETA-LACTAMASE inhibitor that enhances the activity of other anti-bacterial agents against beta-lactamase producing bacteria. f 2 6 2 0 0 2 3 NA 9 1 InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1 C[C@]1(CN2C=CN=N2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O 17 32 LPQZKKCYTLCDGQ-WEDXCCLWSA-N OFP 1630 C10H12N4O3 236.231 491 -0.39 -1.91 69-81-8 108.02 0 carbazochrome 1 " -INDIGO-08151712102D 17 18 0 0 0 0 0 0 0 0999 V2000 1.8547 -3.4736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8547 -2.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1382 -2.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5671 -2.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1382 -1.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4238 -2.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5671 -1.4122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4238 -0.9986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2907 -2.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1505 -0.8287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2907 -1.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0072 -2.6486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0072 -0.9986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7217 -3.0611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4361 -2.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1506 -3.0611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4361 -1.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 M END " a hemostatic which increases capillary resistance & activates platelet factors, Note: Adona is a multimeaning tradename t 0 3 7 0 0 3 1 NA 7 3 InChI=1S/C10H12N4O3/c1-14-4-9(16)5-2-6(12-13-10(11)17)8(15)3-7(5)14/h2-3,9,16H,4H2,1H3,(H3,11,13,17) CN1CC(O)C2=CC(=NNC(N)=O)C(=O)C=C12 14 1 XSXCZNVKFKNLPR-UHFFFAOYSA-N 1631 C16H20N4O2 300.362 266 1.78 -2.66 13539-59-8 56.22 0 azapropazone -azone " -INDIGO-08151712102D 22 24 0 0 0 0 0 0 0 0999 V2000 5.7896 -0.4364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0883 -0.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3613 -0.3918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6601 0.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5995 0.8656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2295 1.3982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7983 1.0622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3637 0.3610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8963 -0.2691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6996 -1.0703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5391 0.3867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1045 -0.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2799 -0.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1547 -0.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1101 0.4383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3245 1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1491 1.1137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5837 1.8150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4083 1.7892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8429 2.4905 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6675 2.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4529 3.2175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 11 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 7 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 M END " An anti-inflammatory agent used in the treatment of rheumatoid arthritis. It also has uricosuric properties and has been used to treat gout. f 6 7 3 0 0 3 2 NA 6 0 InChI=1S/C16H20N4O2/c1-5-6-11-14(21)19-13-9-10(2)7-8-12(13)17-16(18(3)4)20(19)15(11)22/h7-9,11H,5-6H2,1-4H3 CCCC1C(=O)N2N(C1=O)C1=CC(C)=CC=C1N=C2N(C)C 18 MPHPHYZQRGLTBO-UHFFFAOYSA-N 1632 C19H24O3 300.398 2606 2.63 -4.12 968-93-4 43.37 0 testolactone " -INDIGO-08151712102D 25 28 0 0 0 0 0 0 0 0999 V2000 -1.0707 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -2.8087 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3583 -2.3931 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0707 -3.6398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7831 -2.3931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -2.8087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3583 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7831 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4955 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0666 -2.3931 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3542 -3.6398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -1.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4955 -3.6398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0666 -1.5620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7810 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2099 -4.0513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0666 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 -1.1444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4934 -2.3931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4934 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2079 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -3.2181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -1.9837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0666 -3.2181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 23 1 6 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 24 1 1 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 9 14 1 0 0 0 0 10 14 1 0 0 0 0 15 11 1 0 0 0 0 11 16 1 0 0 0 0 11 25 1 6 0 0 0 15 13 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 1 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 19 21 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 M END " An antineoplastic agent that is a derivative of progesterone and used to treat advanced breast cancer. f 0 13 6 0 0 2 0 NA 3 0 InChI=1S/C19H24O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15+,16+,18+,19+/m1/s1 C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CCC(=O)O2 23 BPEWUONYVDABNZ-DZBHQSCQSA-N OFM 1633 C20H28O2 300.442 3862 6.74 -4.8 5300-03-8 37.3 1 alitretinoin 3 -retin- " -INDIGO-08151712102D 22 22 0 0 0 0 0 0 0 0999 V2000 -1.8857 -0.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6002 -1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6002 -2.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8857 -2.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1712 -2.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1712 -1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4568 -2.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4568 -0.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4691 -0.3005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3024 -0.3005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2577 -1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9722 -0.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6866 -1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9722 -0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6866 -2.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4011 -2.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4011 -3.3589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1156 -3.7714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6866 -3.7714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1156 -4.5964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4011 -5.0089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8300 -5.0090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 8 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 M END " A retinoid that is used for the treatment of chronic hand ECZEMA unresponsive to topical CORTICOSTEROIDS. It is also used to treat cutaneous lesions associated with AIDS-related KAPOSI SARCOMA. f 0 9 11 0 0 1 5 NA 2 1 InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8-,16-14+ C\C(\C=C\C1=C(C)CCCC1(C)C)=C\C=C\C(\C)=C\C(O)=O 10 3 SHGAZHPCJJPHSC-ZVCIMWCZSA-N OFP 1634 C20H28O2 300.442 3390 3.65 -4.5 6795-60-4 37.3 0 norvinisterone -gest- " -INDIGO-08151712102D 26 29 0 0 0 0 0 0 0 0999 V2000 1.4252 -1.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -2.3897 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4252 -3.2232 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1379 -1.9740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7126 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -3.6389 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8505 -3.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1379 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8505 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2232 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7126 -4.4703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -3.6389 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -4.8860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -4.4703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4273 -3.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4273 -4.8860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1399 -3.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1399 -4.4703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8546 -4.8819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -2.8136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -4.0484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -2.8136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 25 1 6 0 0 0 4 8 1 6 0 0 0 4 9 1 1 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 12 6 1 0 0 0 0 6 13 1 0 0 0 0 6 23 1 1 0 0 0 7 10 1 0 0 0 0 8 14 2 0 0 0 0 12 11 1 0 0 0 0 15 12 1 0 0 0 0 12 24 1 6 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 26 1 1 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 M END " f 0 15 5 0 0 1 1 NA 2 1 InChI=1S/C20H28O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h3,12,15-18,22H,1,4-11H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1 C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C=C 22 VOJYZDFYEHKHAP-XGXHKTLJSA-N 1635 C20H28O2 300.442 3204 3.51 -4 13563-60-5 37.3 0 norgesterone -gest- " -INDIGO-08151712102D 25 28 0 0 0 0 0 0 0 0999 V2000 1.4252 -1.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -2.3897 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4252 -3.2231 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1378 -1.9740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7126 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -3.6388 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8504 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8504 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2231 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7126 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4273 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4273 -4.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1399 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1399 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8545 -4.8817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -2.8136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -4.0483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 25 1 6 0 0 0 4 8 1 6 0 0 0 4 9 1 1 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 12 6 1 0 0 0 0 6 13 1 0 0 0 0 6 23 1 1 0 0 0 7 10 1 0 0 0 0 8 14 2 0 0 0 0 12 11 1 0 0 0 0 12 15 1 0 0 0 0 12 24 1 6 0 0 0 13 16 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 M END " f 0 15 5 0 0 1 1 NA 2 1 InChI=1S/C20H28O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h3,16-18,22H,1,4-12H2,2H3/t16-,17-,18+,19+,20+/m1/s1 C[C@]12CC[C@H]3[C@@H](CCC4=C3CCC(=O)C4)[C@@H]1CC[C@@]2(O)C=C 21 YPVUHOBTCWJYNQ-SLHNCBLASA-N 1636 C20H28O2 300.442 2722 6.74 -4.8 302-79-4 37.3 1 tretinoin 153 -retin- " -INDIGO-08151712102D 22 22 0 0 0 0 0 0 0 0999 V2000 -1.7973 -1.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5118 -1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5118 -2.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7973 -2.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0829 -2.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0829 -1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3684 -2.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3807 -0.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2140 -0.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3684 -1.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3461 -1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0606 -1.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7750 -1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0606 -0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4895 -1.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 -1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9184 -1.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6329 -1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9184 -0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3474 -1.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0619 -1.7384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3474 -0.5009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 5 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 M END " An important regulator of GENE EXPRESSION during growth and development, and in NEOPLASMS. Tretinoin, also known as retinoic acid and derived from maternal VITAMIN A, is essential for normal GROWTH; and EMBRYONIC DEVELOPMENT. An excess of tretinoin can be teratogenic. It is used in the treatment of PSORIASIS; ACNE VULGARIS; and several other SKIN DISEASES. It has also been approved for use in promyelocytic leukemia (LEUKEMIA, PROMYELOCYTIC, ACUTE). f 0 9 11 0 0 1 5 NA 2 1 InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+ C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C(O)=O 10 113 SHGAZHPCJJPHSC-YCNIQYBTSA-N OFP 1637 C20H28O2 300.442 1734 4.1 -4.27 72-63-9 37.3 0 metandienone -bol- " -INDIGO-08151712102D 25 28 0 0 0 0 0 0 0 0999 V2000 -0.7124 -2.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -3.2243 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -2.8087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7124 -4.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -3.2243 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -1.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -4.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1373 -3.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -2.8087 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7124 -4.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1373 -4.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -1.9776 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8517 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8517 -4.4690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -1.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1373 -1.5620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8517 -1.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1373 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -2.3993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.6338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -3.6338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 24 1 6 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 23 1 1 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 9 14 1 0 0 0 0 10 14 1 0 0 0 0 15 11 1 0 0 0 0 11 16 1 0 0 0 0 11 25 1 6 0 0 0 15 13 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 1 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 6 0 0 0 19 22 1 1 0 0 0 M END " A synthetic steroid with anabolic properties that are more pronounced than its androgenic effects. It has little progestational activity. (From Martindale, The Extra Pharmacopoeia, 30th ed, p1188) f 0 15 5 0 0 1 0 NA 2 1 InChI=1S/C20H28O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h6,9,12,15-17,22H,4-5,7-8,10-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1 C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C 21 XWALNWXLMVGSFR-HLXURNFRSA-N 1638 C20H28O2 300.442 1508 6.74 -4.8 4759-48-2 37.3 1 isotretinoin 41 -retin- " -INDIGO-08151712102D 22 22 0 0 0 0 0 0 0 0999 V2000 3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3272 1.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1018 1.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 2 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 M END " A topical dermatologic agent that is used in the treatment of ACNE VULGARIS and several other skin diseases. The drug has teratogenic and other adverse effects. f 0 9 11 0 0 1 5 NA 2 1 InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14- C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C\C(O)=O 10 10 SHGAZHPCJJPHSC-XFYACQKRSA-N OFP 1639 C24H32O4 384.516 1095 5.13 -4.99 297-76-7 52.6 1 etynodiol 9 -gest- " -INDIGO-08151712102D 32 35 0 0 0 0 0 0 0 0999 V2000 1.0686 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -1.9775 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0686 -2.8087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7810 -1.5620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3562 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.2242 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4934 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4955 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4934 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.8087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3562 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2099 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -3.2242 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3562 -4.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 -4.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4955 -3.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4955 -4.0554 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2099 -4.4689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -2.3992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -3.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -2.3992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9248 -4.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6389 -4.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9257 -3.2322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4955 -0.3245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4955 0.5005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2100 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 25 1 6 0 0 0 4 8 1 6 0 0 0 4 9 1 1 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 12 6 1 0 0 0 0 6 13 1 0 0 0 0 6 23 1 1 0 0 0 7 10 1 0 0 0 0 8 14 3 0 0 0 0 12 11 1 0 0 0 0 15 12 1 0 0 0 0 12 24 1 6 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 26 1 1 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 21 19 1 0 0 0 0 21 20 1 0 0 0 0 21 22 1 1 0 0 0 22 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 9 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 M END " A synthetic progestational hormone used alone or in combination with estrogens as an oral contraceptive (CONTRACEPTIVES, ORAL). f 0 18 4 2 0 2 4 NA 4 0 InChI=1S/C24H32O4/c1-5-24(28-16(3)26)13-11-22-21-8-6-17-14-18(27-15(2)25)7-9-19(17)20(21)10-12-23(22,24)4/h1,14,18-22H,6-13H2,2-4H3/t18-,19-,20+,21+,22-,23-,24-/m0/s1 CC(=O)O[C@H]1CC[C@@H]2[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(OC(C)=O)C#C)[C@@H]3CCC2=C1 25 8 ONKUMRGIYFNPJW-KIEAKMPYSA-N OFP 1640 C21H32O 300.486 125 6.13 -5.73 432-60-0 20.23 1 allylestrenol -gest- " -INDIGO-08151712102D 26 29 0 0 0 0 0 0 0 0999 V2000 0.7097 -1.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7097 -2.3888 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7097 -3.2192 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4214 -1.9716 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0020 -1.9716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -3.6344 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1332 -3.2192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4214 -1.1474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1352 -1.5605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1332 -2.3888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7138 -2.3888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7138 -3.2192 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0020 -4.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1352 -0.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4255 -3.6344 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7138 -4.8799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8490 -1.1474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4255 -4.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -3.2192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -4.8799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8511 -3.6344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8511 -4.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -2.8101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7138 -4.0434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7097 -4.0434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4255 -2.8101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 25 1 6 0 0 0 4 8 1 6 0 0 0 4 9 1 1 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 12 6 1 0 0 0 0 6 13 1 0 0 0 0 6 23 1 1 0 0 0 7 10 1 0 0 0 0 8 14 1 0 0 0 0 12 11 1 0 0 0 0 15 12 1 0 0 0 0 12 24 1 6 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 26 1 1 0 0 0 16 18 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 22 1 0 0 0 0 M END " A synthetic steroid with progestational activity. f 0 17 4 0 0 0 2 NA 1 1 InChI=1S/C21H32O/c1-3-12-21(22)14-11-19-18-9-8-15-6-4-5-7-16(15)17(18)10-13-20(19,21)2/h3,6,16-19,22H,1,4-5,7-14H2,2H3/t16-,17+,18+,19-,20-,21-/m0/s1 C[C@]12CC[C@H]3[C@@H](CCC4=CCCC[C@H]34)[C@@H]1CC[C@@]2(O)CC=C 21 ATXHVCQZZJYMCF-XUDSTZEESA-N 1641 C16H13ClN2O2 300.74 2585 2.34 -3.75 846-50-4 52.9 0 temazepam 126 -azepam " -INDIGO-08151712102D 21 23 0 0 0 0 0 0 0 0999 V2000 0.4614 -1.3187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6450 -0.5144 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6450 1.3394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4493 1.1558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8073 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6323 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4493 -0.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9637 -0.9758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4614 2.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3269 2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5105 3.1912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0943 3.7523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8826 3.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0662 2.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 12 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 10 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 M END " A benzodiazepine that acts as a GAMMA-AMINOBUTYRIC ACID modulator and anti-anxiety agent. t 12 2 2 0 1 2 1 NA 4 1 InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3 CN1C2=CC=C(Cl)C=C2C(=NC(O)C1=O)C1=CC=CC=C1 19 79 SEQDDYPDSLOBDC-UHFFFAOYSA-N OFP 1642 C16H13ClN2O2 300.74 682 2.44 -3.26 22316-47-8 40.62 0 clobazam 46 -azepam " -INDIGO-08151712102D 21 23 0 0 0 0 0 0 0 0999 V2000 0.4614 -1.3187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6450 -0.5144 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6450 1.3394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4614 2.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3269 2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5105 3.1912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0943 3.7523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8826 3.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0662 2.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4493 1.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9637 1.8008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8073 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4493 -0.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9637 -0.9758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 10 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 2 20 1 0 0 0 0 20 21 2 0 0 0 0 M END " A benzodiazepine derivative that is a long-acting GABA-A RECEPTOR agonist. It is used as an antiepileptic in the treatment of SEIZURES, including seizures associated with LENNOX-GASTAUT SYNDROME. It is also used as an anxiolytic, for the short-term treatment of acute ANXIETY. f 12 2 2 0 1 2 1 NA 4 0 InChI=1S/C16H13ClN2O2/c1-18-13-8-7-11(17)9-14(13)19(16(21)10-15(18)20)12-5-3-2-4-6-12/h2-9H,10H2,1H3 CN1C2=CC=C(Cl)C=C2N(C2=CC=CC=C2)C(=O)CC1=O 20 27 CXOXHMZGEKVPMT-UHFFFAOYSA-N OFP 1643 C17H17ClN2O 300.79 1099 5.29 -5.14 21715-46-8 33.62 1 etifoxine " -INDIGO-08151712102D 21 23 0 0 0 0 0 0 0 0999 V2000 4.0715 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3570 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6426 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9281 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2136 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4991 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2153 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9298 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9298 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6443 -1.6500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2153 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4991 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2136 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6833 -2.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9281 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7439 -2.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4617 -3.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9920 -3.6892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8045 -3.5460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0867 -2.7707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5564 -2.1387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 13 12 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 4 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 M END " t 12 4 1 0 1 1 2 NA 3 1 InChI=1S/C17H17ClN2O/c1-3-19-16-20-15-10-9-13(18)11-14(15)17(2,21-16)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H,19,20) CCNC1=NC2=CC=C(Cl)C=C2C(C)(O1)C1=CC=CC=C1 18 IBYCYJFUEJQSMK-UHFFFAOYSA-N 1644 C18H21ClN2 300.83 3717 5.02 -4.53 5310-55-4 15.27 1 clomacran " -INDIGO-08151712102D 21 23 0 0 0 0 0 0 0 0999 V2000 -3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 4.1250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 7 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 15 21 1 0 0 0 0 M END " t 12 6 0 0 1 0 4 NA 2 1 InChI=1S/C18H21ClN2/c1-21(2)11-5-7-14-15-6-3-4-8-17(15)20-18-10-9-13(19)12-16(14)18/h3-4,6,8-10,12,14,20H,5,7,11H2,1-2H3 CN(C)CCCC1C2=CC=CC=C2NC2=C1C=C(Cl)C=C2 16 JFRLWWDJCFYFSU-UHFFFAOYSA-N 1645 C18H21ClN2 300.83 593 4.51 -3.85 82-93-9 6.48 0 chlorcyclizine 4 -izine " -INDIGO-08151712102D 22 24 0 0 0 0 0 0 0 0999 V2000 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 8 5 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 8 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 15 21 1 0 0 0 0 8 22 1 0 0 0 0 M END " t 12 6 0 0 1 0 3 NA 2 0 InChI=1S/C18H21ClN2/c1-20-11-13-21(14-12-20)18(15-5-3-2-4-6-15)16-7-9-17(19)10-8-16/h2-10,18H,11-14H2,1H3 CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1 16 4 WFNAKBGANONZEQ-UHFFFAOYSA-N 1646 C15H9BrO2 301.139 3037 3.67 -4.62 1146-98-1 34.14 0 bromindione " -INDIGO-08151712102D 18 20 0 0 0 0 0 0 0 0999 V2000 -2.6462 -0.6979 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 0.7541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -2.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 8 17 1 0 0 0 0 17 18 2 0 0 0 0 M END " f 12 1 2 0 1 2 1 NA 2 0 InChI=1S/C15H9BrO2/c16-10-7-5-9(6-8-10)13-14(17)11-3-1-2-4-12(11)15(13)18/h1-8,13H BrC1=CC=C(C=C1)C1C(=O)C2=CC=CC=C2C1=O 18 NPUZIGSOEWMFKK-UHFFFAOYSA-N 1647 C15H9BrO2 301.139 1488 3.71 -4.62 1470-35-5 34.14 0 isobromindione " -INDIGO-08151712102D 18 20 0 0 0 0 0 0 0 0999 V2000 4.0668 2.3479 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 0.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 0.0709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 2.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 2.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 6 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 5 11 1 0 0 0 0 11 12 2 0 0 0 0 2 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 M END " t 12 1 2 0 1 2 1 NA 2 0 InChI=1S/C15H9BrO2/c16-10-6-7-11-12(8-10)15(18)13(14(11)17)9-4-2-1-3-5-9/h1-8,13H BrC1=CC=C2C(=O)C(C(=O)C2=C1)C1=CC=CC=C1 18 QFLZIWVSQDZLNW-UHFFFAOYSA-N 1648 C17H19NO4 301.342 2034 -0.48 -1.07 76-41-5 70 0 oxymorphone 48 -orphone " -INDIGO-08151712102D 23 27 0 0 0 0 0 0 0 0999 V2000 -2.5928 0.6261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4178 0.6261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8304 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4179 -0.8029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5929 -0.8029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1804 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7149 -1.2978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3554 -0.0884 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9429 0.6261 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9428 -0.8029 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1178 -0.8029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2946 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1179 0.6261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1803 1.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3554 1.3406 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2947 -1.5174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7679 0.6261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9429 2.0550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7679 2.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3595 2.6384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3595 1.2095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7293 -1.5998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8304 -1.5174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 9 8 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 9 13 1 0 0 0 0 10 7 1 0 0 0 0 1 14 1 0 0 0 0 9 15 1 0 0 0 0 14 15 1 0 0 0 0 11 16 2 0 0 0 0 8 17 1 1 0 0 0 15 18 1 1 0 0 0 18 19 1 0 0 0 0 19 17 1 0 0 0 0 18 20 1 0 0 0 0 9 21 1 1 0 0 0 10 22 1 1 0 0 0 4 23 1 0 0 0 0 M END " An opioid analgesic with actions and uses similar to those of MORPHINE, apart from an absence of cough suppressant activity. It is used in the treatment of moderate to severe pain, including pain in obstetrics. It may also be used as an adjunct to anesthesia. (From Martindale, The Extra Pharmacopoeia, 30th ed, p1092) f 6 10 1 0 0 1 0 NA 5 2 InChI=1S/C17H19NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,12,15,19,21H,4-8H2,1H3/t12-,15+,16+,17-/m1/s1 CN1CC[C@]23[C@H]4OC5=C(O)C=CC(C[C@@H]1[C@]2(O)CCC4=O)=C35 23 18 UQCNKQCJZOAFTQ-ISWURRPUSA-N OFP 1649 C18H23NO3 301.386 1510 2.62 -3.77 395-28-8 61.72 0 isoxsuprine 8 " -INDIGO-08151712102D 22 23 0 0 0 0 0 0 0 0999 V2000 4.2219 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2219 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9363 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6508 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3653 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0798 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0798 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3653 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5074 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7929 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7929 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0785 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0785 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3640 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3640 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 12 11 1 0 0 0 0 12 13 1 0 0 0 0 14 12 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 16 22 1 0 0 0 0 M END " A beta-adrenergic agonist that causes direct relaxation of uterine and vascular smooth muscle. Its vasodilating actions are greater on the arteries supplying skeletal muscle than on those supplying skin. It is used in the treatment of peripheral vascular disease and in premature labor. t 12 6 0 0 0 0 7 NA 4 3 InChI=1S/C18H23NO3/c1-13(12-22-17-6-4-3-5-7-17)19-14(2)18(21)15-8-10-16(20)11-9-15/h3-11,13-14,18-21H,12H2,1-2H3 CC(COC1=CC=CC=C1)NC(C)C(O)C1=CC=C(O)C=C1 12 5 BMUKKTUHUDJSNZ-UHFFFAOYSA-N 1650 C18H23NO3 301.386 937 2.43 -4.34 34368-04-2 72.72 0 dobutamine 14 -opamine " -INDIGO-08151712102D 22 23 0 0 0 0 0 0 0 0999 V2000 2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 15 22 1 0 0 0 0 M END " A catecholamine derivative with specificity for BETA-1 ADRENERGIC RECEPTORS. It is commonly used as a cardiotonic agent after CARDIAC SURGERY and during DOBUTAMINE STRESS ECHOCARDIOGRAPHY. t 12 6 0 0 0 0 7 NA 4 4 InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3 CC(CCC1=CC=C(O)C=C1)NCCC1=CC=C(O)C(O)=C1 12 10 JRWZLRBJNMZMFE-UHFFFAOYSA-N OFP 1651 C18H23NO3 301.386 886 1.26 -2.1 125-28-0 41.93 0 dihydrocodeine 9 " -INDIGO-08151712102D 25 29 0 0 0 0 0 0 0 0999 V2000 2.5661 -4.7216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1637 -3.9970 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3364 -3.9970 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5784 -3.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9238 -3.2887 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4824 -4.5677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1637 -2.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0965 -3.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3364 -2.5784 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5112 -2.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3182 -3.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3182 -2.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9238 -1.8702 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5071 -1.1517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1455 -3.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0965 -1.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1455 -2.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3344 -1.1517 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8620 -4.4116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5581 -3.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0508 -0.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5784 -3.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7511 -1.8640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3364 -4.8243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7614 -1.3857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 3 24 1 1 0 0 0 4 7 1 0 0 0 0 5 8 1 6 0 0 0 9 5 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 9 7 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 13 9 1 0 0 0 0 9 23 1 1 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 13 16 1 0 0 0 0 13 18 1 0 0 0 0 13 25 1 6 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 M END " f 6 12 0 0 0 0 1 NA 4 1 InChI=1S/C18H23NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-13,17,20H,4-5,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1 COC1=CC=C2C[C@@H]3[C@@H]4CC[C@H](O)[C@@H]5OC1=C2[C@]45CCN3C 22 9 RBOXVHNMENFORY-DNJOTXNNSA-N OFP 1652 C18H23NO3 301.386 13 2.43 -4.34 61661-06-1 72.72 0 levdobutamine " -INDIGO-08151712102D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.7872 -2.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -2.9120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.9120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.4984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -2.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -2.9120 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2161 -4.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -2.9120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -3.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -3.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -2.9120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -4.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.6735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -2.9120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -1.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -2.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -1.6735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -1.2620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6452 -2.4999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 7 4 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 6 0 0 0 8 12 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 9 22 1 0 0 0 0 M END " Levdobutamine, an investigational drug, is a beta-adrenoceptor agonist selective for the beta1-subtype. It is the cardiotonic agent. f 12 6 0 0 0 0 7 NA 4 4 InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3/t13-/m0/s1 C[C@@H](CCC1=CC=C(O)C=C1)NCCC1=CC=C(O)C(O)=C1 12 JRWZLRBJNMZMFE-ZDUSSCGKSA-N 1653 C16H23N5O 301.394 2579 2.81 -4.02 145158-71-0 85.29 0 tegaserod 2 -serod " -INDIGO-08151712102D 22 23 0 0 0 0 0 0 0 0999 V2000 -2.9978 -3.4449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2527 -2.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7007 -2.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8937 -2.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6388 -3.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1908 -3.6164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8851 -3.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9713 -4.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7783 -4.3309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1706 -2.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5438 -3.3389 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2583 -2.9264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9728 -3.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6872 -2.9264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9728 -4.1639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4017 -3.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1162 -2.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8307 -3.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5451 -2.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2596 -3.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9556 -1.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7626 -1.0910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 10 7 1 4 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 3 21 1 0 0 0 0 21 22 1 0 0 0 0 M END " a nonbenzamide 5-hydroxytryptamine(4) agonist; used in treatment of irritable bowel syndrome; marketing suspended 2007 in US due to higher incidence of MI, stroke, and unstable angina; structure given in first source f 8 6 2 0 0 2 7 NA 6 4 InChI=1S/C16H23N5O/c1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15/h6-7,9-11,19H,3-5,8H2,1-2H3,(H3,17,18,21) CCCCCNC(=N)NN=CC1=CNC2=C1C=C(OC)C=C2 14 2 IKBKZGMPCYNSLU-UHFFFAOYSA-N OFP 1654 C20H31NO 301.474 2745 5.15 -4.98 144-11-6 23.47 1 trihexyphenidyl 31 " -INDIGO-08151712102D 22 24 0 0 0 0 0 0 0 0999 V2000 -0.5955 -2.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1187 -2.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5955 -1.7007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3098 -2.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5513 -1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8329 -2.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0220 -2.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3098 -3.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5513 -1.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2655 -2.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5472 -2.9388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7383 -2.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0220 -4.1749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2655 -0.7368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9798 -1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2614 -2.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5472 -3.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7383 -3.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9798 -1.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9777 -2.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2614 -4.1749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9777 -3.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 20 22 1 0 0 0 0 21 22 1 0 0 0 0 M END " One of the centrally acting MUSCARINIC ANTAGONISTS used for treatment of PARKINSONIAN DISORDERS and drug-induced extrapyramidal movement disorders and as an antispasmodic. t 6 14 0 0 0 0 5 NA 2 1 InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2 OC(CCN1CCCCC1)(C1CCCCC1)C1=CC=CC=C1 14 22 HWHLPVGTWGOCJO-UHFFFAOYSA-N OFP 1655 C17H19NS2 301.47 383 4.22 -4.75 5802-61-9 3.24 0 bisulepine -pin " -INDIGO-08151712102D 20 22 0 0 0 0 0 0 0 0999 V2000 -0.3625 -3.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 -3.9891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3625 -2.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -3.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3481 -2.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0751 -2.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7816 -3.9891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3481 -1.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7713 -2.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0751 -1.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7857 -2.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -3.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7816 -4.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0512 -0.7372 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0607 -1.0915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7713 -1.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7782 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7857 -1.0915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -2.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -1.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 2 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 M END " f 10 5 2 0 0 0 3 NA 1 0 InChI=1S/C17H19NS2/c1-18(2)10-5-8-15-14-7-4-3-6-13(14)12-20-17-16(15)9-11-19-17/h3-4,6-9,11H,5,10,12H2,1-2H3/b15-8- CN(C)CC\C=C1/C2=C(SC=C2)SCC2=C1C=CC=C2 16 ZLJLUTCIUOCIQM-NVNXTCNLSA-N 1656 C16H12ClNO3 301.73 311 3.82 -3.98 51234-28-7 63.33 0 benoxaprofen -profen " -INDIGO-08151712102D 21 23 0 0 0 0 0 0 0 0999 V2000 -2.5016 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9306 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3603 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5037 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5037 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9306 -0.7370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 M END " t 13 2 1 0 1 1 3 NA 4 1 InChI=1S/C16H12ClNO3/c1-9(16(19)20)11-4-7-14-13(8-11)18-15(21-14)10-2-5-12(17)6-3-10/h2-9H,1H3,(H,19,20) CC(C(O)=O)C1=CC2=C(OC(=N2)C2=CC=C(Cl)C=C2)C=C1 17 MITFXPHMIHQXPI-UHFFFAOYSA-N 1657 C4H6N4O12 302.108 1047 0.98 -3.19 7297-25-8 220.2 1 eritrityl tetranitrate -nit- " -INDIGO-08151712102D 20 19 0 0 0 0 0 0 0 0999 V2000 -0.3560 -3.2100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3580 -2.7968 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0700 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -4.0345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -1.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -3.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -4.4458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -2.7968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 -1.5610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -2.7968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -5.2703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -4.0345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -3.2100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -1.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -1.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2141 -3.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -4.0345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2141 -2.7968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 6 0 0 0 2 5 1 0 0 0 0 2 6 1 1 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 11 18 2 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 M CHG 8 8 1 10 1 11 1 13 -1 14 1 15 -1 17 -1 20 -1 M END " A vasodilator with general properties similar to NITROGLYCERIN. (From Martindale, The Extra Pharmacopoeia, 30th ed, p1020) f 0 4 0 0 0 0 11 NA 16 0 InChI=1S/C4H6N4O12/c9-5(10)17-1-3(19-7(13)14)4(20-8(15)16)2-18-6(11)12/h3-4H,1-2H2/t3-,4+ [O-][N+](=O)OC[C@@H](O[N+]([O-])=O)[C@H](CO[N+]([O-])=O)O[N+]([O-])=O 8 SNFOERUNNSHUGP-ZXZARUISSA-N 1658 C15H10O7 302.238 3514 1.5 -3.06 117-39-5 127.45 0 quercetin " -INDIGO-08151712102D 22 24 0 0 0 0 0 0 0 0999 V2000 -0.3583 -5.2837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -4.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -4.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -4.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -4.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -4.4546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -2.7964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -2.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -5.2837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -4.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2120 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 M END " A flavonol widely distributed in plants. It is an antioxidant, like many other phenolic heterocyclic compounds. Glycosylated forms include RUTIN and quercetrin. f 12 0 3 0 0 1 1 NA 7 5 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC(O)=C(O)C=C2)=C1 18 REFJWTPEDVJJIY-UHFFFAOYSA-N 1659 C14H10N2O6 302.242 1988 4.57 -3.59 6054-98-4 139.78 0 olsalazine 3 -salazine " -INDIGO-08151712102D 22 23 0 0 0 0 0 0 0 0999 V2000 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 11 6 1 4 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 15 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 13 22 1 0 0 0 0 M END " cpd with 2 salicylate molecules linked together by an azo bond f 12 0 2 0 0 2 4 NA 8 4 InChI=1S/C14H10N2O6/c17-11-3-1-7(5-9(11)13(19)20)15-16-8-2-4-12(18)10(6-8)14(21)22/h1-6,17-18H,(H,19,20)(H,21,22) OC(=O)C1=CC(=CC=C1O)N=NC1=CC(C(O)=O)=C(O)C=C1 15 3 QQBDLJCYGRGAKP-UHFFFAOYSA-N OFP 1660 C16H14O6 302.282 1362 2.29 -3.34 520-33-2 96.22 0 hesperetin " -INDIGO-08151712102D 23 25 0 0 0 0 0 0 0 0999 V2000 -0.7186 -5.2837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7186 -4.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -4.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -4.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -4.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -3.2120 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7186 -2.7964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -5.2837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -4.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5703 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5682 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -3.6245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 7 4 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 7 23 1 1 0 0 0 M END " aglycone of HESPERIDIN; structure f 12 3 1 0 0 1 2 NA 6 3 InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 COC1=C(O)C=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O)C=C2O1 17 AIONOLUJZLIMTK-AWEZNQCLSA-N 1661 C14H14N4O4 302.29 2602 0.56 -3.08 25683-71-0 101.38 0 terizidone " -INDIGO-08151712102D 22 24 0 0 0 0 0 0 0 0999 V2000 2.1434 -2.5958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1260 -1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5129 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -2.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6531 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9571 -1.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1946 -2.1843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -3.8343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.8343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.4208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.8343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1260 -4.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5108 -3.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6510 -5.2816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9571 -4.6060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1946 -3.8343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 10 11 1 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 21 22 1 0 0 0 0 M END " minor descriptor (1975-1984); on-line & Index Medicus search OXAZOLES (1975-1984); RN given refers to parent cpd without isomeric designation f 6 4 4 0 0 4 4 NA 8 2 InChI=1S/C14H14N4O4/c19-13-11(7-21-17-13)15-5-9-1-2-10(4-3-9)6-16-12-8-22-18-14(12)20/h1-6,11-12H,7-8H2,(H,17,19)(H,18,20)/b15-5+,16-6+ O=C1NOCC1\N=C\C1=CC=C(\C=N\C2CONC2=O)C=C1 20 ODKYYBOHSVLGNU-IAGONARPSA-N 1662 C20H14O3 302.329 1181 4.06 -5.62 519-95-9 54.37 0 florantyrone " -INDIGO-08151712102D 23 26 0 0 0 0 0 0 0 0999 V2000 -1.0669 -1.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7815 -2.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0669 -1.1631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3522 -2.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -1.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3604 -1.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3522 -3.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 -2.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0730 -2.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3604 -3.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9255 -1.9883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 -3.2251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7877 -1.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0730 -3.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5003 -2.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7877 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5003 -3.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2129 -1.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5003 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2129 -3.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2129 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9255 -2.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9255 -3.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 19 21 2 0 0 0 0 20 23 1 0 0 0 0 22 23 2 0 0 0 0 M END " f 16 2 2 0 0 2 4 NA 3 1 InChI=1S/C20H14O3/c21-18(9-10-19(22)23)13-7-8-14-15-5-1-3-12-4-2-6-16(20(12)15)17(14)11-13/h1-8,11H,9-10H2,(H,22,23) OC(=O)CCC(=O)C1=CC2=C(C=C1)C1=CC=CC3=C1C2=CC=C3 21 QOBAOSCOLAGPKI-UHFFFAOYSA-N 1663 C18H22O4 302.37 1637 3.92 -4.35 27686-84-6 80.92 0 masoprocol " -INDIGO-08151712102D 22 23 0 0 0 0 0 0 0 0999 V2000 1.0727 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -2.7984 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7871 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.2120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3582 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -5.2734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 4 2 1 0 0 0 0 2 5 1 1 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 6 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 M END " A potent lipoxygenase inhibitor that interferes with arachidonic acid metabolism. The compound also inhibits formyltetrahydrofolate synthetase, carboxylesterase, and cyclooxygenase to a lesser extent. It also serves as an antioxidant in fats and oils. f 12 6 0 0 0 0 5 NA 4 4 InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3/t11-,12+ C[C@@H](CC1=CC(O)=C(O)C=C1)[C@H](C)CC1=CC(O)=C(O)C=C1 12 HCZKYJDFEPMADG-TXEJJXNPSA-N OFM 1664 C16H22N4O2 302.378 3670 0.3 -2.06 3690-04-8 55.89 0 aminopropylone " -INDIGO-08151712102D 22 23 0 0 0 0 0 0 0 0999 V2000 0.7554 -3.8343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2825 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5486 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5486 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1044 -1.8813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2631 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2570 -3.5825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7882 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1044 -1.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2631 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9796 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2570 -4.4075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5722 -2.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9796 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6920 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9694 -4.8211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5425 -4.8211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6920 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9694 -5.6461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6838 -4.4075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2631 -6.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6920 -6.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 14 18 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 M END " f 6 6 4 0 0 2 4 NA 6 1 InChI=1S/C16H22N4O2/c1-11-14(17-15(21)12(2)18(3)4)16(22)20(19(11)5)13-9-7-6-8-10-13/h6-10,12H,1-5H3,(H,17,21) CC(N(C)C)C(=O)NC1=C(C)N(C)N(C1=O)C1=CC=CC=C1 14 UQNCVOXEVRELFR-UHFFFAOYSA-N 1665 C19H26O3 302.414 1238 2.86 -3.72 566-48-3 54.37 0 formestane -mestane " -INDIGO-08151712102D 25 28 0 0 0 0 0 0 0 0999 V2000 -0.7124 -2.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -3.2243 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0020 -2.8087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7124 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.2243 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0020 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -4.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -4.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 -3.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -2.8087 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -5.2960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -1.9775 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8517 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8517 -4.4689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.3993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -3.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -3.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 24 1 6 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 23 1 1 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 25 1 6 0 0 0 16 13 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 1 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 M END " f 0 15 4 0 0 2 0 NA 3 1 InChI=1S/C19H26O3/c1-18-10-8-15(20)17(22)14(18)4-3-11-12-5-6-16(21)19(12,2)9-7-13(11)18/h11-13,22H,3-10H2,1-2H3/t11-,12-,13-,18+,19-/m0/s1 C[C@]12CC[C@H]3[C@@H](CCC4=C(O)C(=O)CC[C@]34C)[C@@H]1CCC2=O 22 OSVMTWJCGUFAOD-KZQROQTASA-N 1725 C13H14N4O3S 306.34 3247 1.38 -3.77 795-13-1 101.05 0 formylsulfamethin " -INDIGO-08151712102D 21 22 0 0 0 0 0 0 0 0999 V2000 1.0706 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -2.7984 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 -2.0840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 -2.0840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 M END " f 10 2 1 0 0 1 3 NA 7 2 InChI=1S/C13H14N4O3S/c1-9-7-13(16-10(2)15-9)17-21(19,20)12-5-3-11(4-6-12)14-8-18/h3-8H,1-2H3,(H,14,18)(H,15,16,17) CC1=CC(NS(=O)(=O)C2=CC=C(NC=O)C=C2)=NC(C)=N1 17 LACNPVKUGFOYFW-UHFFFAOYSA-N 1666 C19H26O3 302.414 1026 3.79 -4.32 7004-98-0 49.69 0 epimestrol -estr- " -INDIGO-08151712102D 25 28 0 0 0 0 0 0 0 0999 V2000 1.4252 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -1.9781 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4252 -2.8095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7126 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -1.5624 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7126 -3.2252 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8525 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -1.9781 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -2.8095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7126 -4.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5671 -1.5645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -3.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -4.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -4.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1378 -3.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1378 -4.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8525 -4.4702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5671 -4.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -2.3999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.6347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -3.6347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 25 1 6 0 0 0 4 8 1 0 0 0 0 5 9 1 6 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 23 1 1 0 0 0 10 7 1 0 0 0 0 11 8 1 0 0 0 0 10 13 1 6 0 0 0 11 14 1 0 0 0 0 11 24 1 6 0 0 0 12 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 M END " A synthetic steroid with estrogenic activity. f 6 13 0 0 0 0 1 NA 3 2 InChI=1S/C19H26O3/c1-19-8-7-14-13-6-4-12(22-2)9-11(13)3-5-15(14)16(19)10-17(20)18(19)21/h4,6,9,14-18,20-21H,3,5,7-8,10H2,1-2H3/t14-,15-,16+,17-,18-,19+/m1/s1 COC1=CC2=C(C=C1)[C@H]1CC[C@]3(C)[C@H](O)[C@H](O)C[C@H]3[C@@H]1CC2 20 UHQGCIIQUZBJAE-RRQVMCLOSA-N 1667 C17H26N4O 302.422 999 2.61 -2.32 87233-61-2 33.53 0 emedastine 1 -astine " -INDIGO-08151712102D 22 24 0 0 0 0 0 0 0 0999 V2000 0.3583 -3.7094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.2979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -3.7094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -3.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -2.0594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -2.0594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -2.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4995 -3.7094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -3.7094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8721 -2.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5404 -1.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4995 -2.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -3.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6971 -2.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2856 -0.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -2.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2129 -2.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0266 -1.2549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6674 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 M END " f 7 10 0 0 0 0 5 NA 5 0 InChI=1S/C17H26N4O/c1-3-22-14-13-21-16-8-5-4-7-15(16)18-17(21)20-10-6-9-19(2)11-12-20/h4-5,7-8H,3,6,9-14H2,1-2H3 CCOCCN1C(=NC2=C1C=CC=C2)N1CCCN(C)CC1 14 1 KBUZBQVCBVDWKX-UHFFFAOYSA-N OFM 1668 C17H22N2OS 302.44 1902 4.24 -4.46 130726-68-0 27.05 0 neticonazole -conazole " -INDIGO-08151712102D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.6101 -2.4274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8952 -2.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6101 -3.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3250 -2.0136 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1803 -2.4274 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8952 -3.6647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3250 -3.6647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1567 -2.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0566 -1.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5346 -2.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1803 -3.2530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8952 -4.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3250 -4.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3943 -1.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7122 -0.7374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5346 -3.6647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6101 -4.9040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2496 -3.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9645 -3.6647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6794 -3.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3943 -3.6647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 2 0 0 0 0 9 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 M END " f 9 6 2 0 0 0 8 NA 3 0 InChI=1S/C17H22N2OS/c1-3-4-7-12-20-17-9-6-5-8-15(17)16(13-21-2)19-11-10-18-14-19/h5-6,8-11,13-14H,3-4,7,12H2,1-2H3/b16-13+ CCCCCOC1=C(C=CC=C1)C(=C/SC)\N1C=CN=C1 12 VWOIKFDZQQLJBJ-DTQAZKPQSA-N 1669 C20H30O2 302.458 3406 3.94 -4.14 33765-68-3 37.3 0 oxendolone -olone " -INDIGO-08151712102D 26 29 0 0 0 0 0 0 0 0999 V2000 0.7105 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7105 -1.9781 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7105 -2.8095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4232 -1.5624 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0020 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -3.2251 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1358 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1358 -1.9781 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7146 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7146 -2.8095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0020 -4.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -1.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4272 -3.2251 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7146 -4.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5671 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4272 -4.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1398 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1398 -4.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8525 -3.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8525 -4.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5671 -4.4701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -2.3999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7146 -3.6347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7105 -3.6347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4272 -2.3999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 25 1 6 0 0 0 4 8 1 1 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 23 1 1 0 0 0 9 7 1 0 0 0 0 9 13 1 1 0 0 0 11 10 1 0 0 0 0 14 11 1 0 0 0 0 11 24 1 6 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 26 1 1 0 0 0 15 17 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 M END " f 0 17 3 0 0 1 1 NA 2 1 InChI=1S/C20H30O2/c1-3-12-11-18-17-6-4-13-10-14(21)5-7-15(13)16(17)8-9-20(18,2)19(12)22/h10,12,15-19,22H,3-9,11H2,1-2H3/t12-,15-,16+,17+,18-,19-,20-/m0/s1 CC[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]2(C)[C@H]1O 21 FCKLFGKATYPJPG-SSTBVEFVSA-N 1670 C20H30O2 302.458 3356 3.93 -4.34 58-18-4 37.3 0 methyltestosterone 14 -testosterone " -INDIGO-08151712102D 25 28 0 0 0 0 0 0 0 0999 V2000 -0.7124 -2.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -3.2243 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -2.8087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7124 -4.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -3.2243 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -1.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -4.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1373 -3.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -2.8087 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7124 -4.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1373 -4.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -1.9776 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8517 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8517 -4.4690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -1.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1373 -1.5620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8517 -1.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1373 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -2.3993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.6338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -3.6338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 24 1 6 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 23 1 1 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 9 14 1 0 0 0 0 10 14 1 0 0 0 0 15 11 1 0 0 0 0 11 16 1 0 0 0 0 11 25 1 6 0 0 0 15 13 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 1 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 6 0 0 0 19 22 1 1 0 0 0 M END " A synthetic hormone used for androgen replacement therapy and as an hormonal antineoplastic agent (ANTINEOPLASTIC AGENTS, HORMONAL). f 0 17 3 0 0 1 0 NA 2 1 InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1 C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 21 8 GCKMFJBGXUYNAG-HLXURNFRSA-N OFP 1671 C20H30O2 302.458 3174 6.91 -6.02 10417-94-4 37.3 1 eicosapentaenoic acid 13 " -INDIGO-08151712102D 22 21 0 0 0 0 0 0 0 0999 V2000 -1.5978 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7723 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3127 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0574 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0276 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6576 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8531 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4831 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5681 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2000 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2830 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9150 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9979 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7405 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7128 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4554 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4277 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7128 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1703 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9958 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7107 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4256 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 M END " Important polyunsaturated fatty acid found in fish oils. It serves as the precursor for the prostaglandin-3 and thromboxane-3 families. A diet rich in eicosapentaenoic acid lowers serum lipid concentration, reduces incidence of cardiovascular disorders, prevents platelet aggregation, and inhibits arachidonic acid conversion into the thromboxane-2 and prostaglandin-2 families. f 0 9 11 0 0 1 13 NA 2 1 InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,16-15- CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O 6 13 JAZBEHYOTPTENJ-JLNKQSITSA-N OFP 1672 C20H30O2 302.458 1961 3.94 -4.24 52-78-8 37.3 0 norethandrolone -andr- " -INDIGO-08151712102D 26 29 0 0 0 0 0 0 0 0999 V2000 1.4252 -1.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -2.3897 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4252 -3.2232 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1379 -1.9740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7126 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -3.6389 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8505 -3.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1379 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8505 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2232 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7126 -4.4703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -3.6389 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -4.8860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -4.4703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4273 -3.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4273 -4.8860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1399 -3.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1399 -4.4703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8546 -4.8819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -2.8136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -4.0484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -2.8136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 25 1 6 0 0 0 4 8 1 6 0 0 0 4 9 1 1 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 12 6 1 0 0 0 0 6 13 1 0 0 0 0 6 23 1 1 0 0 0 7 10 1 0 0 0 0 8 14 1 0 0 0 0 12 11 1 0 0 0 0 15 12 1 0 0 0 0 12 24 1 6 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 26 1 1 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 M END " A synthetic hormone with anabolic and androgenic properties and moderate progestational activity. f 0 17 3 0 0 1 1 NA 2 1 InChI=1S/C20H30O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h12,15-18,22H,3-11H2,1-2H3/t15-,16+,17+,18-,19-,20-/m0/s1 CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C 21 ZDHCJEIGTNNEMY-XGXHKTLJSA-N 1673 C20H30O2 302.458 1743 3.93 -4.14 153-00-4 37.3 0 methenolone -bol- " -INDIGO-08151712102D 26 29 0 0 0 0 0 0 0 0999 V2000 -1.3859 -3.6972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -3.2243 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0020 -2.8087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7124 -4.0554 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4248 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.2243 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0020 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -4.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -4.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 -3.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -2.8087 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -1.9775 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8517 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8517 -4.4689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -1.5620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8517 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.3993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -3.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -3.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -4.8804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 24 1 6 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 26 1 6 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 12 6 1 0 0 0 0 6 13 1 0 0 0 0 6 23 1 1 0 0 0 7 14 1 0 0 0 0 8 13 1 0 0 0 0 9 15 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 25 1 6 0 0 0 16 14 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 1 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 1 0 0 0 M END " A synthetic steroid that has been used for its anabolic action. f 0 17 3 0 0 1 0 NA 2 1 InChI=1S/C20H30O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h10,13,15-18,22H,4-9,11H2,1-3H3/t13-,15-,16-,17-,18-,19-,20-/m0/s1 CC1=CC(=O)C[C@@H]2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]12C 21 ANJQEDFWRSLVBR-VHUDCFPWSA-N 1674 C20H32NO 302.481 2736 1.05 -7.01 3818-88-0 20.23 0 tricyclamol chloride " -INDIGO-08151712102D 22 24 0 0 0 0 0 0 0 0999 V2000 -0.0016 -3.4756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5807 -2.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5860 -4.0587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2109 -4.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7985 -3.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3682 -2.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0078 -4.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3720 -4.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0125 -2.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3823 -3.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9506 -1.5117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2218 -5.2848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1589 -5.6524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8094 -2.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1792 -3.6296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1537 -1.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2700 -2.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6160 -0.9822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6380 -5.8659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3923 -2.8350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0849 -2.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 -1.4113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 13 19 1 0 0 0 0 14 20 2 0 0 0 0 15 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 21 22 1 0 0 0 0 M CHG 1 11 1 M END " t 6 14 0 0 0 0 5 NA 2 1 InChI=1S/C20H32NO/c1-21(15-8-9-16-21)17-14-20(22,18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2,4-5,10-11,19,22H,3,6-9,12-17H2,1H3/q+1 C[N+]1(CCC(O)(C2CCCCC2)C2=CC=CC=C2)CCCC1 14 FRBBPWXCRBHYJQ-UHFFFAOYSA-N 1675 C16H12ClFN2O 302.73 1190 2.75 -4.32 3900-31-0 32.67 0 fludiazepam -azepam " -INDIGO-08151712102D 21 23 0 0 0 0 0 0 0 0999 V2000 -0.2723 -5.2079 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4422 -4.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4279 -3.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1648 -5.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2866 -3.5599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1341 -3.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8711 -4.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1157 -3.5599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8567 -3.9468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -1.5619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -1.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -3.2119 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -1.5619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 M END " f 12 2 2 0 2 2 1 NA 3 0 InChI=1S/C16H12ClFN2O/c1-20-14-7-6-10(17)8-12(14)16(19-9-15(20)21)11-4-2-3-5-13(11)18/h2-8H,9H2,1H3 CN1C2=CC=C(Cl)C=C2C(=NCC1=O)C1=C(F)C=CC=C1 19 ROYOYTLGDLIGBX-UHFFFAOYSA-N 1676 C9H5Br2NO 302.953 412 3.69 -3.46 521-74-4 33.12 0 broxyquinoline " -INDIGO-08151712102D 13 14 0 0 0 0 0 0 0 0999 V2000 -0.3563 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -1.5624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7836 -1.5645 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -3.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -3.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -4.0505 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 8 9 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 M END " f 9 0 0 0 2 0 0 NA 2 1 InChI=1S/C9H5Br2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H OC1=C2N=CC=CC2=C(Br)C=C1Br 11 ZDASUJMDVPTNTF-UHFFFAOYSA-N 1677 C13H12Cl2O4 303.14 1071 3.29 -4.19 58-54-8 63.6 0 ethacrynic acid 20 -crinat " -INDIGO-08151712102D 19 19 0 0 0 0 0 0 0 0999 V2000 1.4289 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -1.5620 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -2.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 M END " A compound that inhibits symport of sodium, potassium, and chloride primarily in the ascending limb of Henle, but also in the proximal and distal tubules. This pharmacological action results in excretion of these ions, increased urinary output, and reduction in extracellular fluid. This compound has been classified as a loop or high ceiling diuretic. f 6 3 4 0 2 2 6 NA 4 1 InChI=1S/C13H12Cl2O4/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17/h4-5H,2-3,6H2,1H3,(H,16,17) CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1 9 20 AVOLMBLBETYQHX-UHFFFAOYSA-N OFP 1693 C11H16N2O8 304.255 4050 -1.52 -1.97 4910-46-7 170.1 0 spaglumic acid " -INDIGO-08151712102D 21 20 0 0 0 0 0 0 0 0999 V2000 1.7863 -3.2140 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0713 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7863 -4.0395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5012 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5012 -4.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -3.2140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5012 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -2.8002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -4.0395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -4.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5012 -5.2768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.9747 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0734 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 1 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 13 9 1 1 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 M END " f 0 6 5 0 0 5 9 NA 10 5 InChI=1S/C11H16N2O8/c1-5(14)12-7(11(20)21)4-8(15)13-6(10(18)19)2-3-9(16)17/h6-7H,2-4H2,1H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)(H,20,21)/t6-,7-/m0/s1 CC(=O)N[C@@H](CC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O 7 GUCKKCMJTSNWCU-BQBZGAKWSA-N 1678 C11H15BrN2O3 303.156 3791 1.93 -2.66 125-55-3 66.48 0 narcobarbital -barb- " -INDIGO-08151712102D 17 17 0 0 0 0 0 0 0 0999 V2000 -0.7144 -2.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.2334 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -2.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -3.8834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -3.8834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -1.4084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.6470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -4.7084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.8834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 M END " f 0 6 5 0 1 3 3 NA 5 1 InChI=1S/C11H15BrN2O3/c1-6(2)11(5-7(3)12)8(15)13-10(17)14(4)9(11)16/h6H,3,5H2,1-2,4H3,(H,13,15,17) CC(C)C1(CC(Br)=C)C(=O)NC(=O)N(C)C1=O 10 WGMASVSHOSNKMF-UHFFFAOYSA-N 1679 C12H18IN 299.189 1459 3.85 -4.77 85068-76-4 12.03 0 Iofetamine (123I) io- " -INDIGO-08151712102D 14 14 0 0 0 0 0 0 0 0999 V2000 0.3562 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.2560 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 M ISO 1 14 123 M END " f 6 6 0 0 1 0 4 NA 1 1 InChI=1S/C12H18IN/c1-9(2)14-10(3)8-11-4-6-12(13)7-5-11/h4-7,9-10,14H,8H2,1-3H3/i13-4 CC(C)NC(C)CC1=CC=C([123I])C=C1 6 ISEHJSHTIVKELA-DCWJVSPSSA-N 1681 C15H14FN3O3 303.293 1195 1.29 -2.46 78755-81-4 64.43 0 flumazenil 25 -azenil " -INDIGO-08151712102D 22 24 0 0 0 0 0 0 0 0999 V2000 1.4298 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -1.5630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -2.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7129 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7129 -0.7374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5745 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7169 -1.5589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -2.7982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7129 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4319 -1.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2888 -3.5602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4319 -2.7982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1468 -1.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1721 -4.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1184 -3.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1468 -3.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -1.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5793 -4.2444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -2.7982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5745 -3.2099 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 M END " A potent benzodiazepine receptor antagonist. Since it reverses the sedative and other actions of benzodiazepines, it has been suggested as an antidote to benzodiazepine overdoses. f 9 4 2 0 1 2 3 NA 6 0 InChI=1S/C15H14FN3O3/c1-3-22-15(21)13-12-7-18(2)14(20)10-6-9(16)4-5-11(10)19(12)8-17-13/h4-6,8H,3,7H2,1-2H3 CCOC(=O)C1=C2CN(C)C(=O)C3=CC(F)=CC=C3N2C=N1 19 20 OFBIFZUFASYYRE-UHFFFAOYSA-N OFP 1682 C14H17N5O3 303.322 2184 -2.23 -2.61 51940-44-4 98.66 0 pipemidic acid -oxacin " -INDIGO-08151712102D 22 24 0 0 0 0 0 0 0 0999 V2000 -1.0706 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7831 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -3.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7831 -3.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -3.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -3.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -4.4607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -3.2201 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -1.9775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2119 -3.2201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -4.4587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2119 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -0.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2119 -1.1525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 22 1 0 0 0 0 M END " Antimicrobial against Gram negative and some Gram positive bacteria. It is protein bound and concentrated in bile and urine and used for gastrointestinal, biliary, and urinary infections. f 4 6 4 0 0 2 3 NA 8 2 InChI=1S/C14H17N5O3/c1-2-18-8-10(13(21)22)11(20)9-7-16-14(17-12(9)18)19-5-3-15-4-6-19/h7-8,15H,2-6H2,1H3,(H,21,22) CCN1C=C(C(O)=O)C(=O)C2=CN=C(N=C12)N1CCNCC1 17 JOHZPMXAZQZXHR-UHFFFAOYSA-N 1683 C17H21NO4 303.358 2424 0.09 -1.66 51-34-3 62.3 0 scopolamine 43 " -INDIGO-08151712102D 22 25 0 0 0 0 0 0 0 0999 V2000 -1.5639 0.6157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1413 -0.0928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5807 -0.5327 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0016 -0.9059 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9012 -1.2413 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3481 -0.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6063 -1.6697 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0299 -0.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8828 -2.0661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4863 -1.3346 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8981 -2.0495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4849 -2.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8967 -3.4784 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3401 -2.7628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7217 -3.4793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4835 -4.1925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1335 -4.1941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8953 -4.9074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3415 -4.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4820 -5.6214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7547 -4.9058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3430 -5.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 1 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 4 2 1 6 0 0 0 7 4 1 0 0 0 0 4 8 1 0 0 0 0 7 5 1 0 0 0 0 5 9 1 6 0 0 0 10 6 1 0 0 0 0 7 9 1 6 0 0 0 10 8 1 0 0 0 0 10 11 1 1 0 0 0 11 12 1 0 0 0 0 13 12 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 6 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 M END " An alkaloid from SOLANACEAE, especially DATURA and SCOPOLIA. Scopolamine and its quaternary derivatives act as antimuscarinics like ATROPINE, but may have more central nervous system effects. Its many uses include an anesthetic premedication, the treatment of URINARY INCONTINENCE and MOTION SICKNESS, an antispasmodic, and a mydriatic and cycloplegic. f 6 10 1 0 0 1 5 NA 5 1 InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13+,14-,15+,16-/m1/s1 CN1[C@H]2C[C@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1 19 40 STECJAGHUSJQJN-VJQRDGCPSA-N OFP 1684 C17H21NO4 303.358 1155 0.98 -3.27 13392-18-2 92.95 0 fenoterol -terol " -INDIGO-08151712102D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.0707 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 M END " A synthetic adrenergic beta-2 agonist that is used as a bronchodilator and tocolytic. f 12 5 0 0 0 0 6 NA 5 5 InChI=1S/C17H21NO4/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13/h2-5,7-9,11,17-22H,6,10H2,1H3 CC(CC1=CC=C(O)C=C1)NCC(O)C1=CC(O)=CC(O)=C1 12 LSLYOANBFKQKPT-UHFFFAOYSA-N 1685 C17H21NO4 303.358 723 2.57 -1.78 50-36-2 55.84 0 cocaine 5 -caine " -INDIGO-08151712102D 26 28 0 0 0 0 0 0 0 0999 V2000 3.4169 -2.7203 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8737 -1.7875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8737 -0.9099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3979 -3.6070 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3979 -4.6086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3979 -1.7875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9586 -3.6070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4308 -1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4308 -3.6070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3979 -2.6974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1588 -0.4974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5888 -0.4974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8193 -2.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 -2.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8193 -3.4604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2471 -2.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9599 -2.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9599 -1.4047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2471 -0.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 -1.4047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2229 -2.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3037 -0.9099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3979 -0.9625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1433 -3.1190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1433 -2.2917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5888 -1.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 1 7 1 0 0 0 0 1 2 1 0 0 0 0 4 7 1 0 0 0 0 2 6 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 6 0 0 0 4 10 1 1 0 0 0 6 8 1 6 0 0 0 6 10 1 1 0 0 0 3 11 2 0 0 0 0 3 12 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 14 20 2 0 0 0 0 10 21 1 0 0 0 0 12 22 1 0 0 0 0 6 23 1 0 0 0 0 1 24 1 6 0 0 0 1 25 1 1 0 0 0 13 25 1 0 0 0 0 2 26 1 6 0 0 0 2 3 1 1 0 0 0 M END " An alkaloid ester extracted from the leaves of plants including coca. It is a local anesthetic and vasoconstrictor and is clinically used for that purpose, particularly in the eye, ear, nose, and throat. It also has powerful central nervous system effects similar to the amphetamines and is a drug of abuse. Cocaine, like amphetamines, acts by multiple mechanisms on brain catecholaminergic neurons; the mechanism of its reinforcing effects is thought to involve inhibition of dopamine uptake. f 6 9 2 0 0 2 5 NA 5 0 InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1 COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1OC(=O)C1=CC=CC=C1)N2C 19 4 ZPUCINDJVBIVPJ-LJISPDSOSA-N ONP 1686 C17H25N3O2 303.406 3642 0.97 -2.24 274901-16-5 76.36 0 vildagliptin -gliptin " -INDIGO-08151712102D 22 25 0 0 0 0 0 0 0 0999 V2000 -4.1839 -0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8984 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8984 -2.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1839 -2.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4695 -2.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4695 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1839 -3.2706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7550 -0.7955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1570 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1570 -1.6009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7321 -1.8293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4859 -1.9225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0405 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3260 -0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6116 -1.2080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3260 0.0295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5253 -2.0285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2816 -2.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6941 -1.4856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1421 -0.8725 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3136 -0.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4852 0.7414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 4 11 1 0 0 0 0 10 11 1 0 0 0 0 2 12 1 0 0 0 0 10 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 20 21 1 6 0 0 0 21 22 3 0 0 0 0 M END " A pyrrolidine-carbonitrile derivative and potent inhibitor of DIPEPTIDYL PEPTIDASE 4 that is used in the treatment of TYPE 2 DIABETES MELLITUS. f 0 15 1 1 0 1 3 NA 5 2 InChI=1S/C17H25N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h12-14,19,22H,1-8,10-11H2/t12?,13?,14-,16?,17?/m0/s1 OC12CC3CC(C1)CC(C3)(C2)NCC(=O)N1CCC[C@H]1C#N 19 SYOKIDBDQMKNDQ-XWTIBIIYSA-N 1688 C22H25N 303.449 2208 5.75 -4.5 16378-21-5 3.24 1 piroheptine " -INDIGO-08151712102D 23 26 0 0 0 0 0 0 0 0999 V2000 -1.4682 -3.8313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6839 -4.0873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4444 -4.8593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6532 -4.0873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1590 -5.2729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3870 -4.8593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -2.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -2.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8757 -4.8593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -1.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -2.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -1.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -2.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4157 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -1.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -2.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4157 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -1.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1378 -2.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -1.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1378 -1.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 16 19 1 0 0 0 0 17 22 1 0 0 0 0 18 22 2 0 0 0 0 20 23 2 0 0 0 0 21 23 1 0 0 0 0 M END " t 12 8 2 0 0 0 1 NA 1 0 InChI=1S/C22H25N/c1-3-23-15-14-19(16(23)2)22-20-10-6-4-8-17(20)12-13-18-9-5-7-11-21(18)22/h4-11,16H,3,12-15H2,1-2H3 CCN1CCC(C1C)=C1C2=CC=CC=C2CCC2=C1C=CC=C2 21 NKJQZSDCCLDOQH-UHFFFAOYSA-N 1689 C10H11ClFN5O3 303.68 691 0.34 -1.79 123318-82-1 119.31 0 clofarabine 10 -arabine " -INDIGO-08151712102D 20 22 0 0 0 0 0 0 0 0999 V2000 -2.0963 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0963 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3839 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8128 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3839 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8128 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0450 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0963 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0450 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5273 -3.2120 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7595 -3.2120 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4433 -2.7064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9990 -3.9838 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0963 -3.2120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5138 -4.6512 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8302 -3.9838 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8108 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3031 -4.6594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5252 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 12 8 1 0 0 0 0 12 13 1 6 0 0 0 14 12 1 0 0 0 0 15 13 1 0 0 0 0 14 16 1 6 0 0 0 17 14 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 6 0 0 0 17 19 1 1 0 0 0 18 20 1 0 0 0 0 M END " Clofarabine is sequentially metabolized intracellularly to the 5’-monophosphate metabolite by deoxycytidine kinase and mono- and di-phospho-kinases to the active 5’-triphosphate metabolite. Clofarabine has affinity for the activating phosphorylating enzyme, deoxycytidine kinase, equal to or greater than that of the natural substrate, deoxycytidine. Clofarabine inhibits DNA synthesis by decreasing cellular deoxynucleotide triphosphate pools through an inhibitory action on ribonucleotide reductase, and by terminating DNA chain elongation and inhibiting repair through incorporation into the DNA chain by competitive inhibition of DNA polymerases. The affinity of clofarabine triphosphate for these enzymes is similar to or greater than that of deoxyadenosine triphosphate. In preclinical models, clofarabine has demonstrated the ability to inhibit DNA repair by incorporation into the DNA chain during the repair process. Clofarabine 5’-triphosphate also disrupts the integrity of mitochondrial membrane, leading to the release of the pro-apoptotic mitochondrial proteins, cytochrome C and apoptosis-inducing factor, leading to programmed cell death. Clofarabine is cytotoxic to rapidly proliferating and quiescent cancer cell types in vitro. f 5 5 0 0 2 0 2 NA 8 3 InChI=1S/C10H11ClFN5O3/c11-10-15-7(13)5-8(16-10)17(2-14-5)9-4(12)6(19)3(1-18)20-9/h2-4,6,9,18-19H,1H2,(H2,13,15,16)/t3-,4+,6-,9-/m1/s1 NC1=C2N=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3F)C2=NC(Cl)=N1 14 10 WDDPHFBMKLOVOX-AYQXTPAHSA-N OFP 1690 C18H22ClNO 303.83 2136 4.92 -4.47 59-96-1 12.47 0 phenoxybenzamine 4 " -INDIGO-08151712102D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.4289 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -1.1484 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 2 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 M END " An alpha-adrenergic antagonist with long duration of action. It has been used to treat hypertension and as a peripheral vasodilator. t 12 6 0 0 1 0 8 NA 2 0 InChI=1S/C18H22ClNO/c1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3 CC(COC1=CC=CC=C1)N(CCCl)CC1=CC=CC=C1 12 4 QZVCTJOXCFMACW-UHFFFAOYSA-N OFP 1691 C18H22ClNO 303.83 617 4.56 -4.72 77-38-3 12.47 0 chlorphenoxamine " -INDIGO-08151712102D 21 22 0 0 0 0 0 0 0 0999 V2000 -0.3582 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -4.4484 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 M END " minor descriptor (66-84); on-line & Index Medicus search ETHYLAMINES (66-84); RN given refers to parent cpd t 12 6 0 0 1 0 6 NA 2 0 InChI=1S/C18H22ClNO/c1-18(21-14-13-20(2)3,15-7-5-4-6-8-15)16-9-11-17(19)12-10-16/h4-12H,13-14H2,1-3H3 CN(C)CCOC(C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1 12 KKHPNPMTPORSQE-UHFFFAOYSA-N 1692 C14H19Cl2NO2 304.21 588 3.63 -3.59 305-03-3 40.54 0 chlorambucil 1 " -INDIGO-08151712102D 19 19 0 0 0 0 0 0 0 0999 V2000 -1.7872 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -1.9735 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -3.2120 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 M END " A nitrogen mustard alkylating agent used as antineoplastic for chronic lymphocytic leukemia, Hodgkin's disease, and others. Although it is less toxic than most other nitrogen mustards, it has been listed as a known carcinogen in the Fourth Annual Report on Carcinogens (NTP 85-002, 1985). (Merck Index, 11th ed) f 6 7 1 0 2 1 9 NA 3 1 InChI=1S/C14H19Cl2NO2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7H,1-3,8-11H2,(H,18,19) OC(=O)CCCC1=CC=C(C=C1)N(CCCl)CCCl 7 1 JCKYGMPEJWAADB-UHFFFAOYSA-N OFP 1695 C15H17FN4O2 304.325 1215 3.05 -3.62 56995-20-1 89.27 0 flupirtine " -INDIGO-08151712102D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.7871 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6449 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4995 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4995 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9284 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9284 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6429 -4.4484 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 M END " f 11 3 1 0 1 1 6 NA 6 3 InChI=1S/C15H17FN4O2/c1-2-22-15(21)19-12-7-8-13(20-14(12)17)18-9-10-3-5-11(16)6-4-10/h3-8H,2,9H2,1H3,(H,19,21)(H3,17,18,20) CCOC(=O)NC1=C(N)N=C(NCC2=CC=C(F)C=C2)C=C1 15 JUUFBMODXQKSTD-UHFFFAOYSA-N 1696 C15H16N2O3S 304.36 3565 2.71 -3.84 120-34-3 89.26 0 xyloylsulfamine -sulfa- " -INDIGO-08151712102D 21 22 0 0 0 0 0 0 0 0999 V2000 0.7145 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.5620 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1259 -0.8455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3009 -0.8455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 M END " f 12 2 1 0 0 1 2 NA 5 2 InChI=1S/C15H16N2O3S/c1-10-3-4-12(9-11(10)2)15(18)17-21(19,20)14-7-5-13(16)6-8-14/h3-9H,16H2,1-2H3,(H,17,18) CC1=C(C)C=C(C=C1)C(=O)NS(=O)(=O)C1=CC=C(N)C=C1 17 LFAXYIHYMGEIHW-UHFFFAOYSA-N 1697 C17H24N2O3 304.39 2665 1.46 -2.73 85136-71-6 61.8 0 tilisolol -olol " -INDIGO-08151712102D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.0751 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3604 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0751 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 -3.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3624 -3.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -2.7993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 -4.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5003 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3624 -4.0463 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7836 -1.9740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0751 -4.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5003 -4.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2129 -3.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 -4.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0751 -5.2873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2129 -4.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2129 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2129 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 19 1 0 0 0 0 15 19 2 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 M END " t 6 8 3 0 0 1 6 NA 5 2 InChI=1S/C17H24N2O3/c1-17(2,3)18-9-12(20)11-22-15-10-19(4)16(21)14-8-6-5-7-13(14)15/h5-8,10,12,18,20H,9,11H2,1-4H3 CN1C=C(OCC(O)CNC(C)(C)C)C2=CC=CC=C2C1=O 12 TWVUMMQUXMYOOH-UHFFFAOYSA-N 1698 C21H24N2 304.437 2348 4.78 -4.24 31721-17-2 6.48 0 quinupramine -pramine " -INDIGO-08151712102D 23 27 0 0 0 0 0 0 0 0999 V2000 -0.0020 -2.7559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7105 -2.3402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7146 -2.3402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -3.5810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7105 -1.5090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4230 -2.7559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7146 -1.5090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4271 -2.7559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7182 -3.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7179 -3.9966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4136 -0.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4230 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1375 -2.3402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4177 -0.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4271 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1396 -2.3402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0556 -4.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7146 -4.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7215 -4.8215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1375 -1.5090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1396 -1.5090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0638 -4.7160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0054 -5.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 1 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 2 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 2 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 14 1 0 0 0 0 12 20 2 0 0 0 0 13 20 1 0 0 0 0 15 21 2 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 M END " t 12 9 0 0 0 0 1 NA 2 0 InChI=1S/C21H24N2/c1-3-7-19-16(5-1)9-10-17-6-2-4-8-20(17)23(19)21-15-22-13-11-18(21)12-14-22/h1-8,18,21H,9-15H2 C1CN2CCC1C(C2)N1C2=C(CCC3=C1C=CC=C3)C=CC=C2 25 JCBQCKFFSPGEDY-UHFFFAOYSA-N 1699 C20H32O2 304.474 3342 4.07 -4.68 1424-00-6 37.3 0 mesterolone -ster- " -INDIGO-08151712102D 26 29 0 0 0 0 0 0 0 0999 V2000 -0.7124 -3.2243 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0020 -2.8087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7124 -4.0554 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4248 -2.8087 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 -3.2243 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0020 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -4.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -4.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 -3.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -2.8087 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -1.9775 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8517 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8517 -4.4689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -1.5620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8517 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.3993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -3.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -3.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -4.8804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -2.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 5 2 1 0 0 0 0 2 6 1 0 0 0 0 2 23 1 6 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 25 1 6 0 0 0 4 9 1 6 0 0 0 4 10 1 0 0 0 0 11 5 1 0 0 0 0 5 12 1 0 0 0 0 5 22 1 1 0 0 0 6 13 1 0 0 0 0 7 12 1 0 0 0 0 8 14 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 24 1 6 0 0 0 15 13 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 1 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 1 0 0 0 1 26 1 1 0 0 0 M END " 17 beta-Hydroxy-1 alpha-methyl-5 alpha-androstan-3-one. A synthetic steroid with anabolic and androgenic activities. f 0 19 1 0 0 1 0 NA 2 1 InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1 C[C@H]1CC(=O)C[C@@H]2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]12C 20 UXYRZJKIQKRJCF-TZPFWLJSSA-N 1700 C20H32O2 304.474 3341 4.07 -4.9 521-11-9 37.3 0 mestanolone -stan- " -INDIGO-08151712102D 26 29 0 0 0 0 0 0 0 0999 V2000 -0.7124 -2.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -3.2243 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -2.8087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7124 -4.0554 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4248 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -3.2243 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -1.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -4.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 -3.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -2.8087 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7124 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -1.9776 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8517 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8517 -4.4690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -1.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -1.5620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8517 -1.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -2.3993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -3.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -4.8804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 24 1 6 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 26 1 6 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 23 1 1 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 9 14 1 0 0 0 0 10 14 1 0 0 0 0 15 11 1 0 0 0 0 11 16 1 0 0 0 0 11 25 1 6 0 0 0 15 13 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 1 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 6 0 0 0 19 22 1 1 0 0 0 M END " non-virilizing androgenic steroid; RN given refers to (5alpha,17beta)-isomer; structure f 0 19 1 0 0 1 0 NA 2 1 InChI=1S/C20H32O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h13,15-17,22H,4-12H2,1-3H3/t13-,15+,16-,17-,18-,19-,20-/m0/s1 C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 20 WYZDXEKUWRCKOB-YDSAWKJFSA-N 1701 C20H32O2 304.474 1733 3.99 -3.92 521-10-8 40.46 0 methandriol -andr- " -INDIGO-08151712102D 25 28 0 0 0 0 0 0 0 0999 V2000 -0.7124 -2.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -3.2242 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -2.8087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7124 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -3.2242 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 -4.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -3.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -2.8087 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7124 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -4.0554 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4248 -1.9775 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8496 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8537 -4.4689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -1.5620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8496 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -2.3992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.6336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -3.6336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 24 1 6 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 23 1 1 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 14 9 1 0 0 0 0 14 10 1 0 0 0 0 15 11 1 0 0 0 0 11 16 1 0 0 0 0 11 25 1 6 0 0 0 15 13 1 0 0 0 0 14 17 1 1 0 0 0 15 18 1 1 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 6 0 0 0 19 22 1 1 0 0 0 M END " A synthetic steroid with anabolic and androgenic properties. (From Martindale, The Extra Pharmacopoeia, 30th ed, p1188) f 0 18 2 0 0 0 0 NA 2 2 InChI=1S/C20H32O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h4,14-17,21-22H,5-12H2,1-3H3/t14-,15+,16-,17-,18-,19-,20-/m0/s1 C[C@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 19 WRWBCPJQPDHXTJ-DTMQFJJTSA-N 1703 C21H38N 304.541 3083 3.74 -7.72 7773-52-6 3.88 0 cetylpyridinium 118 " -INDIGO-08151712102D 22 22 0 0 0 0 0 0 0 0999 V2000 -4.2915 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5746 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0064 -1.1492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8597 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7193 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0064 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4363 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7193 -2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4363 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8597 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5746 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2895 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0044 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7193 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4342 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 M CHG 1 3 1 M END " Cationic bactericidal surfactant used as a topical antiseptic for skin, wounds, mucous membranes, instruments, etc.; and also as a component in mouthwash and lozenges. f 5 16 0 0 0 0 15 NA 1 0 InChI=1S/C21H38N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h15,17-18,20-21H,2-14,16,19H2,1H3/q+1 CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1 6 112 NEUSVAOJNUQRTM-UHFFFAOYSA-N 1704 C17H17ClO3 304.77 3716 4.64 -5.31 22494-47-9 46.53 0 clobuzarit -arit " -INDIGO-08151712102D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.0481 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7626 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3337 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4770 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3337 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3828 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2365 -3.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3828 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0952 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9530 -3.5968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2365 -2.3604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0952 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8097 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8097 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5262 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5262 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2386 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2386 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9530 -0.7370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8895 -4.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0645 -4.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 M END " f 12 4 1 0 1 1 5 NA 3 1 InChI=1S/C17H17ClO3/c1-17(2,16(19)20)21-11-12-3-5-13(6-4-12)14-7-9-15(18)10-8-14/h3-10H,11H2,1-2H3,(H,19,20) CC(C)(OCC1=CC=C(C=C1)C1=CC=C(Cl)C=C1)C(O)=O 13 UGOFYAXVVVXMQT-UHFFFAOYSA-N 1705 C16H17ClN2S 304.84 615 5.19 -4.55 2095-24-1 6.48 1 chlorfenethazine " -INDIGO-08151712102D 20 22 0 0 0 0 0 0 0 0999 V2000 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 6 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 14 20 1 0 0 0 0 M END " f 12 4 0 0 1 0 3 NA 2 0 InChI=1S/C16H17ClN2S/c1-18(2)9-10-19-13-5-3-4-6-15(13)20-16-8-7-12(17)11-14(16)19/h3-8,11H,9-10H2,1-2H3 CN(C)CCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2 16 ILROKGAXBGPFAI-UHFFFAOYSA-N 1724 C14H14N2O4S 306.34 44 1.13 -3.23 80-03-5 109.49 0 acediasulfone " -INDIGO-08151712102D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.0727 -1.4514 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -3.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -3.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.1014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -3.1014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -3.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -2.6879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -3.9265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 M END " antibacterial drug for treatment of ear infections f 12 1 1 0 0 1 5 NA 6 3 InChI=1S/C14H14N2O4S/c15-10-1-5-12(6-2-10)21(19,20)13-7-3-11(4-8-13)16-9-14(17)18/h1-8,16H,9,15H2,(H,17,18) NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(NCC(O)=O)C=C1 15 FKKUMFTYSTZUJG-UHFFFAOYSA-N 1707 C6H6Cl2N2O4S2 305.14 864 0.24 -2.88 120-97-8 120.32 0 dichlorphenamide 2 " -INDIGO-08151712102D 16 16 0 0 0 0 0 0 0 0999 V2000 1.0707 -1.5620 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 -0.8455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6592 -0.8455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -0.7370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -4.0370 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.5620 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -4.4485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 -4.7514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4688 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 2 0 0 0 0 11 16 2 0 0 0 0 M END " A carbonic anhydrase inhibitor that is used in the treatment of glaucoma. f 6 0 0 0 2 0 2 NA 6 2 InChI=1S/C6H6Cl2N2O4S2/c7-4-1-3(15(9,11)12)2-5(6(4)8)16(10,13)14/h1-2H,(H2,9,11,12)(H2,10,13,14) NS(=O)(=O)C1=CC(Cl)=C(Cl)C(=C1)S(N)(=O)=O 10 2 GJQPMPFPNINLKP-UHFFFAOYSA-N OFP 1708 C15H10Cl2N2O 305.16 800 3.08 -4.68 2894-67-9 41.46 0 delorazepam -azepam " -INDIGO-08151712102D 20 22 0 0 0 0 0 0 0 0999 V2000 2.1434 -2.3870 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2866 -2.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1157 -2.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4278 -3.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4422 -3.9715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1341 -2.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2723 -4.3850 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1648 -4.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8547 -3.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8691 -3.9469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 19 2 0 0 0 0 17 20 2 0 0 0 0 18 20 1 0 0 0 0 M END " f 12 1 2 0 2 2 1 NA 3 1 InChI=1S/C15H10Cl2N2O/c16-9-5-6-13-11(7-9)15(18-8-14(20)19-13)10-3-1-2-4-12(10)17/h1-7H,8H2,(H,19,20) ClC1=CC=C2NC(=O)CN=C(C2=C1)C1=C(Cl)C=CC=C1 19 CHIFCDOIPRCHCF-UHFFFAOYSA-N 1709 C10H22Cl2N2O4 305.2 1633 0.1 -0.75 576-68-1 104.98 1 mannomustine -mustine " -INDIGO-08151712102D 18 17 0 0 0 0 0 0 0 0999 V2000 -0.3585 -1.9747 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3564 -1.5630 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0734 -1.5630 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3585 -2.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -1.9747 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3564 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -2.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -1.5630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9330 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9330 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6479 -1.9747 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6479 -1.5630 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 6 0 0 0 5 2 1 0 0 0 0 2 6 1 6 0 0 0 3 7 1 0 0 0 0 3 8 1 1 0 0 0 5 9 1 0 0 0 0 5 10 1 1 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 M END " Nitrogen mustard derivative alkylating agent used as antineoplastic. It causes severe bone marrow depression and is a powerful vesicant. f 0 10 0 0 2 0 11 NA 6 6 InChI=1S/C10H22Cl2N2O4/c11-1-3-13-5-7(15)9(17)10(18)8(16)6-14-4-2-12/h7-10,13-18H,1-6H2/t7-,8-,9-,10-/m1/s1 O[C@H](CNCCCl)[C@@H](O)[C@H](O)[C@H](O)CNCCCl 0 MQXVYODZCMMZEM-ZYUZMQFOSA-N 1710 C13H18Cl2N2O2 305.2 1678 -0.21 -2.93 148-82-3 66.56 0 melphalan 17 " -INDIGO-08151712102D 19 19 0 0 0 0 0 0 0 0999 V2000 -1.4294 -3.2130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1440 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4294 -4.0383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7147 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8587 -3.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1440 -4.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7147 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5754 -2.7993 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8587 -4.0383 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7147 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7147 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4294 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1440 -1.9741 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8587 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1440 -2.7993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5734 -1.9741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8587 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 14 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 1 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 M END " An alkylating nitrogen mustard that is used as an antineoplastic in the form of the levo isomer - MELPHALAN, the racemic mixture - MERPHALAN, and the dextro isomer - MEDPHALAN; toxic to bone marrow, but little vesicant action; potential carcinogen. f 6 6 1 0 2 1 8 NA 4 2 InChI=1S/C13H18Cl2N2O2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)/t12-/m0/s1 N[C@@H](CC1=CC=C(C=C1)N(CCCl)CCCl)C(O)=O 7 17 SGDBTWWWUNNDEQ-LBPRGKRZSA-N OFP 1919 C16H19BrN2 319.246 830 3.3 -4.4 132-21-8 16.13 0 dexbrompheniramine 29 " -INDIGO-08151712102D 19 20 0 0 0 0 0 0 0 0999 V2000 0.3583 -3.2119 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3583 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.8619 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 6 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 17 19 1 0 0 0 0 M END " f 11 5 0 0 1 0 5 NA 2 0 InChI=1S/C16H19BrN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3/t15-/m0/s1 CN(C)CC[C@@H](C1=CC=C(Br)C=C1)C1=CC=CC=N1 12 29 ZDIGNSYAACHWNL-HNNXBMFYSA-N OFM 1711 C14H15N3O5 305.29 1018 2.66 -3.58 130929-57-6 130.38 0 entacapone 53 -capone " -INDIGO-08151712102D 22 22 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.6235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 3 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 2 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 15 21 2 0 0 0 0 16 22 1 0 0 0 0 M CHG 2 15 1 20 -1 M END " Entacapone is a selective and reversible inhibitor of COMT. COMT catalyzes the transfer of the methyl group of S-adenosyl-L-methionine to the phenolic group of substrates that contain a catechol structure. Physiological substrates of COMT include dopa, catecholamines (dopamine, norepinephrine, and epinephrine) and their hydroxylated metabolites. The function of COMT is the elimination of biologically active catechols and some other hydroxylated metabolites. When entacapone is given in conjunction with levodopa and an aromatic amino acid decarboxylase inhibitor, such as carbidopa, plasma levels of levodopa are greater and more sustained than after administration of levodopa and an aromatic amino acid decarboxylase inhibitor alone. It is believed that at a given frequency of levodopa administration, these more sustained plasma levels of levodopa result in more constant dopaminergic stimulation in the brain, leading to greater effects on the signs and symptoms of Parkinson's disease. f 6 4 3 1 0 1 5 NA 8 2 InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3/b10-5+ CCN(CC)C(=O)C(=C\C1=CC(=C(O)C(O)=C1)[N+]([O-])=O)\C#N 11 28 JRURYQJSLYLRLN-BJMVGYQFSA-N OFP 1713 C17H15N5O 305.341 2857 1.8 -3.88 151319-34-5 74.29 0 zaleplon 34 -plon " -INDIGO-08151712102D 23 25 0 0 0 0 0 0 0 0999 V2000 -2.7235 -5.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4380 -5.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4380 -6.4602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7235 -6.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0090 -6.4602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0090 -5.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1524 -5.2227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2946 -5.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5801 -5.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1344 -5.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1344 -4.3977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5800 -3.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2945 -4.3977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9076 -3.8457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5720 -3.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7516 -3.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1996 -2.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8669 -5.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5814 -5.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8669 -6.4602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1524 -4.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8669 -3.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3838 -1.9229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 12 16 2 0 0 0 0 13 14 1 0 0 0 0 16 17 1 0 0 0 0 7 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 7 21 1 0 0 0 0 21 22 1 0 0 0 0 17 23 3 0 0 0 0 M END " an azabicyclo(4.3.0)nonane; a nonbenzodiazepine; one of the so-called of Z drugs (zopiclone, eszopiclone, zolpidem, and zaleplon) for which there is some correlation with tumors; a hypnotic with less marked effect on psychomotor functions compared to lorazepam f 12 3 1 1 0 1 3 NA 6 0 InChI=1S/C17H15N5O/c1-3-21(12(2)23)15-6-4-5-13(9-15)16-7-8-19-17-14(10-18)11-20-22(16)17/h4-9,11H,3H2,1-2H3 CCN(C(C)=O)C1=CC(=CC=C1)C1=CC=NC2=C(C=NN12)C#N 19 24 HUNXMJYCHXQEGX-UHFFFAOYSA-N OFP 1715 C17H23NO4 305.374 582 -0.36 -3.99 34675-84-8 89.62 0 cetraxate " -INDIGO-08151712102D 24 25 0 0 0 0 0 0 0 0999 V2000 -2.1454 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8603 -2.8003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5744 -3.2136 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8612 -1.9753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2893 -2.8019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0033 -3.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0024 -4.0401 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2875 -4.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5735 -4.0386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7164 -4.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4314 -4.0417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7993 -3.8266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7775 -3.4271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 1 13 1 0 0 0 0 14 13 1 1 0 0 0 13 15 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 18 21 1 6 0 0 0 21 22 1 0 0 0 0 18 23 1 1 0 0 0 14 24 1 6 0 0 0 M END " broad spectrum peptide hydrolase inhibitor; RN given refers to (trans)-isomer; structure f 6 9 2 0 0 2 7 NA 5 2 InChI=1S/C17H23NO4/c18-11-13-1-6-14(7-2-13)17(21)22-15-8-3-12(4-9-15)5-10-16(19)20/h3-4,8-9,13-14H,1-2,5-7,10-11,18H2,(H,19,20)/t13-,14- NC[C@H]1CC[C@@H](CC1)C(=O)OC1=CC=C(CCC(O)=O)C=C1 13 FHRSHSOEWXUORL-HDJSIYSDSA-N 1716 C17H23NO4 305.374 418 2.16 -3.54 58409-59-9 67.79 0 bucumolol -olol " -INDIGO-08151712102D 22 23 0 0 0 0 0 0 0 0999 V2000 0.7188 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7188 -2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7106 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4314 -3.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0061 -3.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7106 -2.7992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4314 -4.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1440 -2.7992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0061 -4.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1399 -1.9740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7188 -4.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1440 -4.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 -3.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8545 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7188 -5.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 -4.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5712 -2.8033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5712 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8545 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5712 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 M END " t 6 8 3 0 0 1 6 NA 5 2 InChI=1S/C17H23NO4/c1-11-5-7-14(16-13(11)6-8-15(20)22-16)21-10-12(19)9-18-17(2,3)4/h5-8,12,18-19H,9-10H2,1-4H3 CC1=C2C=CC(=O)OC2=C(OCC(O)CNC(C)(C)C)C=C1 12 CIJVBYRUFLGDHY-UHFFFAOYSA-N 1717 C17H23NO4 305.374 261 -1.1 -3.34 4438-22-6 73.41 0 atropine oxyde -trop- " -INDIGO-08151712102D 22 24 0 0 0 0 0 0 0 0999 V2000 0.1351 -1.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5394 -1.6909 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9663 -1.4903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9530 -2.5446 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5394 -0.7370 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1280 -2.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4688 -1.8997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2825 -1.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7943 -1.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6121 -1.8997 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1105 -2.2989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 -3.1239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8229 -3.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 -3.5374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8229 -4.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5374 -3.1239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1024 -4.7616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5374 -2.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2539 -3.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2539 -1.8874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9663 -3.1239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9663 -2.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 2 1 0 0 0 0 4 6 1 1 0 0 0 4 7 1 0 0 0 0 5 2 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 1 0 0 0 10 6 1 0 0 0 0 7 8 1 0 0 0 0 10 9 1 0 0 0 0 10 11 1 1 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 2 3 1 0 0 0 0 M CHG 2 2 1 3 -1 M END " f 6 10 1 0 0 1 5 NA 5 1 InChI=1S/C17H23NO4/c1-18(21)13-7-8-14(18)10-15(9-13)22-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?,18? C[N+]1([O-])[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)C1=CC=CC=C1 17 HGWPFSBHDACWNL-LZYIFBDPSA-N 1718 C18H27NO3 305.418 3064 3.75 -4.56 404-86-4 58.56 0 capsaicin 303 " -INDIGO-08151712102D 22 22 0 0 0 0 0 0 0 0999 V2000 -1.7883 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9330 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6479 -1.5629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9330 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7883 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3628 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6479 -3.2140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9330 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6479 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3628 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6479 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 M END " An alkylamide found in CAPSICUM that acts at TRPV CATION CHANNELS. f 6 9 3 0 0 1 9 NA 4 2 InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ COC1=C(O)C=CC(CNC(=O)CCCC\C=C\C(C)C)=C1 9 300 YKPUWZUDDOIDPM-SOFGYWHQSA-N OFP 1728 C19H28N2O4 348.443 2408 2.8 -3.76 78628-28-1 67.87 0 roxatidine acetate " -INDIGO-08151712102D 25 26 0 0 0 0 0 0 0 0999 V2000 2.8596 -0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5746 -1.1492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2874 -0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5746 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0044 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2874 -2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0044 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8617 -0.7375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5766 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2915 -0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5766 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0064 -1.1492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7205 -0.7359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4354 -1.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7196 0.0891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 M END " a histamine H2 receptor antagonist drug used to treat gastric ulcers f 6 11 2 0 0 2 10 NA 6 1 InChI=1S/C19H28N2O4/c1-16(22)25-15-19(23)20-9-6-12-24-18-8-5-7-17(13-18)14-21-10-3-2-4-11-21/h5,7-8,13H,2-4,6,9-12,14-15H2,1H3,(H,20,23) CC(=O)OCC(=O)NCCCOC1=CC=CC(CN2CCCCC2)=C1 14 SMTZFNFIKUPEJC-UHFFFAOYSA-N 1719 C9H5ClINO 305.5 681 3.73 -3.06 130-26-7 33.12 0 clioquinol 3 -quine " -INDIGO-08151712102D 13 14 0 0 0 0 0 0 0 0999 V2000 -0.3560 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -1.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -1.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -2.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -1.5610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7820 -1.5631 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -2.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -3.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -3.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7820 -1.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -4.0468 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7820 -2.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 8 9 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 M END " A potentially neurotoxic 8-hydroxyquinoline derivative long used as a topical anti-infective, intestinal antiamebic, and vaginal trichomonacide. The oral preparation has been shown to cause subacute myelo-optic neuropathy and has been banned worldwide. f 9 0 0 0 2 0 0 NA 2 1 InChI=1S/C9H5ClINO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H OC1=C2N=CC=CC2=C(Cl)C=C1I 11 3 QCDFBFJGMNKBDO-UHFFFAOYSA-N OFM 1720 C16H16ClNO3 305.76 1915 3.37 -3.76 31980-29-7 48.42 0 nicofibrate -fibrate " -INDIGO-08151712102D 21 22 0 0 0 0 0 0 0 0999 V2000 -2.1392 -2.3992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1392 -3.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7185 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1474 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8537 -3.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 -3.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7185 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8537 -4.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -4.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1392 -4.8742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1392 -5.6992 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 11 14 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 M END " f 11 4 1 0 1 1 6 NA 4 0 InChI=1S/C16H16ClNO3/c1-16(2,21-14-7-5-13(17)6-8-14)15(19)20-11-12-4-3-9-18-10-12/h3-10H,11H2,1-2H3 CC(C)(OC1=CC=C(Cl)C=C1)C(=O)OCC1=CN=CC=C1 14 RARQHAFNGNPQCZ-UHFFFAOYSA-N 1721 C16H16ClNO3 305.76 1153 2.4 -3.05 67227-56-9 72.72 0 fenoldopam 2 -opamine " -INDIGO-08151712102D 21 23 0 0 0 0 0 0 0 0999 V2000 0.1454 -0.7370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1454 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5712 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8578 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5712 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2856 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5722 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8578 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8578 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1454 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0001 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5722 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6848 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1433 -3.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0001 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1433 -4.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5732 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5732 -5.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2856 -3.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2856 -4.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0001 -5.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 9 5 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 M END " A dopamine D1 receptor agonist that is used as an antihypertensive agent. It lowers blood pressure through arteriolar vasodilation. t 12 4 0 0 1 0 1 NA 4 4 InChI=1S/C16H16ClNO3/c17-15-11-5-6-18-8-13(9-1-3-10(19)4-2-9)12(11)7-14(20)16(15)21/h1-4,7,13,18-21H,5-6,8H2 OC1=CC=C(C=C1)C1CNCCC2=C(Cl)C(O)=C(O)C=C12 16 1 TVURRHSHRRELCG-UHFFFAOYSA-N OFP 1722 C17H17Cl2N 306.23 2436 5.35 -6.32 79617-96-2 12.03 1 sertraline 253 -traline " -INDIGO-08151712102D 20 22 0 0 0 0 0 0 0 0999 V2000 -0.7106 -6.5261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -6.9377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7106 -5.7009 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0021 -5.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4232 -5.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -4.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7147 -5.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4232 -4.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7106 -4.0381 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7147 -4.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4273 -5.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7106 -3.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4273 -4.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4273 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4273 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 -1.5624 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7106 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7106 -0.7372 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 1 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 9 6 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 9 8 1 0 0 0 0 9 12 1 1 0 0 0 10 13 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 M END " A selective serotonin uptake inhibitor that is used in the treatment of depression. f 12 5 0 0 2 0 2 NA 1 1 InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1 CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12 16 166 VGKDLMBJGBXTGI-SJCJKPOMSA-N OFP 1723 C13H12F2N6O 306.277 1187 0.1 -2.34 86386-73-4 81.65 0 fluconazole 177 -conazole " -INDIGO-08151712102D 22 24 0 0 0 0 0 0 0 0999 V2000 0.4033 -2.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4033 -1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1177 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3112 -2.3337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3112 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1177 -1.5087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1177 -3.9837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0236 -2.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3112 -3.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3859 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7728 -2.0123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7687 -4.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4360 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0236 -1.9202 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7400 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0236 -4.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2170 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4545 -1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5128 -5.2652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7400 -3.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4545 -4.3951 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 2 0 0 0 0 10 17 2 0 0 0 0 11 18 2 0 0 0 0 12 19 2 0 0 0 0 13 20 2 0 0 0 0 15 21 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 M END " Triazole antifungal agent that is used to treat oropharyngeal CANDIDIASIS and cryptococcal MENINGITIS in AIDS. f 10 3 0 0 2 0 5 NA 7 1 InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1 16 107 RFHAOTPXVQNOHP-UHFFFAOYSA-N OFP 1726 C20H18O3 306.361 3438 3.23 -4.26 81-92-5 60.69 0 phenolphthalol " -INDIGO-08151712102D 23 25 0 0 0 0 0 0 0 0999 V2000 0.3562 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7830 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7830 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4995 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7830 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4995 -2.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4995 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -5.6869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 2 0 0 0 0 7 14 1 0 0 0 0 8 15 2 0 0 0 0 9 16 1 0 0 0 0 10 17 2 0 0 0 0 11 18 1 0 0 0 0 12 19 2 0 0 0 0 13 19 1 0 0 0 0 14 20 2 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 17 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 M END " f 18 2 0 0 0 0 4 NA 3 3 InChI=1S/C20H18O3/c21-13-16-3-1-2-4-19(16)20(14-5-9-17(22)10-6-14)15-7-11-18(23)12-8-15/h1-12,20-23H,13H2 OCC1=C(C=CC=C1)C(C1=CC=C(O)C=C1)C1=CC=C(O)C=C1 18 CREICILGVGNQBH-UHFFFAOYSA-N 1727 C15H22N4O3 306.366 2296 1.17 -2.05 55242-55-2 75.51 0 propentofylline -fylline " -INDIGO-08151712102D 22 23 0 0 0 0 0 0 0 0999 V2000 2.5042 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2183 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9241 -1.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7882 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2183 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7882 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0762 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2183 -3.2101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0762 -3.6213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0762 -1.1478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3601 -2.3856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0762 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3601 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3540 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3540 -3.6213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7820 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4960 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2101 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9241 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2101 -1.1478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 M END " f 3 9 3 0 0 3 7 NA 7 0 InChI=1S/C15H22N4O3/c1-4-8-18-10-16-13-12(18)14(21)19(15(22)17(13)3)9-6-5-7-11(2)20/h10H,4-9H2,1-3H3 CCCN1C=NC2=C1C(=O)N(CCCCC(C)=O)C(=O)N2C 13 RBQOQRRFDPXAGN-UHFFFAOYSA-N 1747 C18H29NO3 307.434 3675 3.39 -2.97 148-32-3 49.77 0 amprotropine " -INDIGO-08151712102D 22 22 0 0 0 0 0 0 0 0999 V2000 -1.4330 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1474 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1474 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5763 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5763 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1474 -2.3747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1474 -3.1997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8619 -3.6112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4330 -3.6112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5763 -3.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7185 -3.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 M END " f 6 11 1 0 0 1 10 NA 4 1 InChI=1S/C18H29NO3/c1-5-19(6-2)13-18(3,4)14-22-17(21)16(12-20)15-10-8-7-9-11-15/h7-11,16,20H,5-6,12-14H2,1-4H3 CCN(CC)CC(C)(C)COC(=O)C(CO)C1=CC=CC=C1 8 ORXLOAFNULMXBG-UHFFFAOYSA-N 1729 C19H30O3 306.446 2011 2.96 -4.34 53-39-4 46.53 0 oxandrolone 5 -bol- " -INDIGO-08151712102D 26 29 0 0 0 0 0 0 0 0999 V2000 -0.7124 -2.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -3.2243 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -2.8087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7124 -4.0554 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4248 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -3.2243 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -1.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -4.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 -3.2243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -2.8087 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7124 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -1.9776 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8517 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8517 -4.4690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -1.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -1.5620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8517 -1.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -2.3993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -3.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -4.8804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 24 1 6 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 26 1 6 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 23 1 1 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 9 14 1 0 0 0 0 10 14 1 0 0 0 0 15 11 1 0 0 0 0 11 16 1 0 0 0 0 11 25 1 6 0 0 0 15 13 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 1 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 6 0 0 0 19 22 1 1 0 0 0 M END " A synthetic hormone with anabolic and androgenic properties. f 0 18 1 0 0 1 0 NA 3 1 InChI=1S/C19H30O3/c1-17-11-22-16(20)10-12(17)4-5-13-14(17)6-8-18(2)15(13)7-9-19(18,3)21/h12-15,21H,4-11H2,1-3H3/t12-,13+,14-,15-,17-,18-,19-/m0/s1 C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)OC[C@]4(C)[C@H]3CC[C@]12C 21 4 QSLJIVKCVHQPLV-PEMPUTJUSA-N OFP 1730 C18H30N2O2 306.45 3050 5.01 -3.86 149-16-6 55.56 1 butacaine -caine " -INDIGO-08151712102D 22 22 0 0 0 0 0 0 0 0999 V2000 -1.7883 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9330 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9330 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7883 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6479 -3.2140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7883 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9330 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6479 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9330 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 M END " was MH 1965-92; BUTAPROBENZ & BUTOCAIN were see BUTACAINE 1978-92; use 4-AMINOBENZOIC ACID to search BUTACAINE 1966-92 f 6 11 1 0 0 1 12 NA 4 1 InChI=1S/C18H30N2O2/c1-3-5-12-20(13-6-4-2)14-7-15-22-18(21)16-8-10-17(19)11-9-16/h8-11H,3-7,12-15,19H2,1-2H3 CCCCN(CCCC)CCCOC(=O)C1=CC=C(N)C=C1 8 HQFWVSGBVLEQGA-UHFFFAOYSA-N 1735 C9H11BrN2O5 307.1 3042 -0.68 -1.18 59-14-3 99.1 0 broxuridine -uridine " -INDIGO-08151712102D 17 18 0 0 0 0 0 0 0 0999 V2000 -1.3827 -1.3520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3827 -2.1775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6698 -2.5892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0996 -2.5892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0451 -2.1775 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6698 -3.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0996 -3.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6985 -2.6814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3134 -1.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3827 -3.8285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8146 -3.8285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3827 -2.1775 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1451 -1.4052 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3827 -4.6541 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.0976 -2.5892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6285 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8125 -2.1775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 3 1 0 0 0 0 5 8 1 1 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 12 8 1 0 0 0 0 13 9 1 0 0 0 0 10 14 1 0 0 0 0 13 12 1 0 0 0 0 12 15 1 1 0 0 0 13 16 1 6 0 0 0 15 17 1 0 0 0 0 M END " A nucleoside that substitutes for thymidine in DNA and thus acts as an antimetabolite. It causes breaks in chromosomes and has been proposed as an antiviral and antineoplastic agent. It has been given orphan drug status for use in the treatment of primary brain tumors. f 0 5 4 0 1 2 2 NA 7 3 InChI=1S/C9H11BrN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1 OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(Br)C(=O)NC1=O 12 WOVKYSAHUYNSMH-RRKCRQDMSA-N 1731 C19H32NO2 306.469 2800 0.98 -6.72 16376-74-2 26.3 0 valethamate " -INDIGO-08151712102D 22 22 0 0 0 0 0 0 0 0999 V2000 -0.7145 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 13 16 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 M CHG 1 17 1 M END " f 6 12 1 0 0 1 10 NA 3 0 InChI=1S/C19H32NO2/c1-6-16(4)18(17-12-10-9-11-13-17)19(21)22-15-14-20(5,7-2)8-3/h9-13,16,18H,6-8,14-15H2,1-5H3/q+1 CCC(C)C(C(=O)OCC[N+](C)(CC)CC)C1=CC=CC=C1 8 UPPMZCXMQRVMME-UHFFFAOYSA-N 1733 C20H34O2 306.49 2222 5.24 -4.45 64218-02-6 40.46 1 plaunotol " -INDIGO-08151712102D 22 21 0 0 0 0 0 0 0 0999 V2000 0.7140 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4281 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8561 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2842 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9982 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2862 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7122 -2.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0002 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7143 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0002 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 M END " f 0 12 8 0 0 0 11 NA 2 2 InChI=1S/C20H34O2/c1-17(2)8-5-9-18(3)10-6-12-20(16-22)13-7-11-19(4)14-15-21/h8,10,13-14,21-22H,5-7,9,11-12,15-16H2,1-4H3/b18-10+,19-14+,20-13- CC(C)=CCC\C(C)=C\CC\C(CO)=C\CC\C(C)=C\CO 4 SUWYPNNPLSRNPS-UNTSEYQFSA-N 1734 C19H30OS 306.51 3181 4.45 -5.69 2363-58-8 20.23 0 epitiostanol " -INDIGO-08151712102D 25 29 0 0 0 0 0 0 0 0999 V2000 -0.7126 -2.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -3.2252 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -2.8095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7126 -4.0565 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4252 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -3.2252 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -4.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1378 -3.2252 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4252 -2.8095 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7126 -4.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1378 -4.0565 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8525 -3.6408 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -1.9781 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8525 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -1.5624 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8525 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.6347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -4.8818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -2.3999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -3.6347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 22 1 6 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 23 1 6 0 0 0 10 5 1 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 24 1 1 0 0 0 7 13 1 0 0 0 0 14 8 1 0 0 0 0 9 12 1 0 0 0 0 14 10 1 0 0 0 0 10 15 1 6 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 25 1 6 0 0 0 16 13 1 0 0 0 0 14 15 1 6 0 0 0 16 18 1 1 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 1 0 0 0 M END " used in therapy of advanced breast cancer; structure f 0 19 0 0 0 0 0 NA 1 1 InChI=1S/C19H30OS/c1-18-8-7-14-12(13(18)5-6-17(18)20)4-3-11-9-15-16(21-15)10-19(11,14)2/h11-17,20H,3-10H2,1-2H3/t11-,12-,13-,14-,15-,16+,17-,18-,19-/m0/s1 C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H]5S[C@@H]5C[C@]34C)[C@@H]1CC[C@@H]2O 22 OBMLHUPNRURLOK-XGRAFVIBSA-N 1741 C17H25NO4 307.39 422 2.93 -2.8 55837-25-7 48 0 buflomedil -dil " -INDIGO-08151712102D 22 23 0 0 0 0 0 0 0 0999 V2000 -0.7308 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4453 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7308 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0164 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4453 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0164 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7001 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1597 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7247 -3.6357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7001 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7001 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4125 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1597 -4.4485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7247 -4.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4125 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4125 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5067 -4.9541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8435 -4.9541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1270 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7728 -5.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6040 -5.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8414 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 12 15 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 15 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 M END " f 6 10 1 0 0 1 8 NA 5 0 InChI=1S/C17H25NO4/c1-20-13-11-15(21-2)17(16(12-13)22-3)14(19)7-6-10-18-8-4-5-9-18/h11-12H,4-10H2,1-3H3 COC1=CC(OC)=C(C(=O)CCCN2CCCC2)C(OC)=C1 11 OWYLAEYXIQKAOL-UHFFFAOYSA-N 1736 C12H9N3O5S 307.28 1943 1.25 -4.61 55981-09-4 114.11 0 nitazoxanide 2 -oxanide " -INDIGO-08151712102D 21 22 0 0 0 0 0 0 0 0999 V2000 0.5486 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1658 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5486 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2651 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8803 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9775 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2651 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1464 -3.1587 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5333 -1.8813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9775 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6940 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9775 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9775 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2170 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6920 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6940 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6920 -3.5702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4064 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6920 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6920 -4.3952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4064 -3.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 16 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 M CHG 2 17 1 21 -1 M END " a 5-nitrothiazolyl derivative used for a broad range of intestinal parasitic infections including CRYPTOSPORIDIUM and GIARDIA; it is a redox-active nitrothiazolyl-salicylamide prodrug; structure given in first source. It was investigated as a potential treatment for COVID-19 based on its broad antiviral activity, including in vitro activity against SARS-CoV-2 and MERS-CoV; however, there are no data to support the use of nitazoxanide in the treatment of COVID-19. f 9 1 2 0 0 2 5 NA 8 1 InChI=1S/C12H9N3O5S/c1-7(16)20-9-5-3-2-4-8(9)11(17)14-12-13-6-10(21-12)15(18)19/h2-6H,1H3,(H,13,14,17) CC(=O)OC1=C(C=CC=C1)C(=O)NC1=NC=C(S1)[N+]([O-])=O 16 1 YQNQNVDNTFHQSW-UHFFFAOYSA-N OFP 1737 C10H17N3O6S 307.32 1312 -3.05 -2.54 70-18-8 158.82 0 glutathione 1 " -INDIGO-08151712102D 20 19 0 0 0 0 0 0 0 0999 V2000 -0.7140 -1.9723 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4280 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4280 -3.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4280 -0.7365 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8561 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -1.1478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5701 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2841 -2.3855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5701 -1.1478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 -2.3855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5701 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 -3.2100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2841 -2.3855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5701 -1.1478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 6 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 16 13 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 1 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 M END " A tripeptide with many roles in cells. It conjugates to drugs to make them more soluble for excretion, is a cofactor for some enzymes, is involved in protein disulfide bond rearrangement and reduces peroxides. f 0 6 4 0 0 4 9 NA 9 5 InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1 N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O 6 1 RWSXRVCMGQZWBV-WDSKDSINSA-N OFP 1738 C11H21N3O5S 307.37 3892 -3.64 -1.92 82951-55-1 155.74 0 carbocysteine-lysine " -INDIGO-08151712102D 20 19 0 0 0 0 0 0 0 0999 V2000 1.7965 -3.4742 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7965 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0816 -3.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5114 -3.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0836 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3667 -3.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2263 -3.4742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5114 -4.7114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3605 -1.9624 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0836 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3482 -3.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3544 -1.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3605 -2.7879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0632 -3.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0754 -1.9501 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7780 -3.8859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7903 -1.5384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5134 -1.9378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2263 -1.5261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5134 -2.7633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 6 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 9 5 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 1 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 M END " f 0 8 3 0 0 3 11 NA 8 5 InChI=1S/C11H21N3O5S/c12-4-2-1-3-8(11(18)19)14-10(17)7(13)5-20-6-9(15)16/h7-8H,1-6,12-13H2,(H,14,17)(H,15,16)(H,18,19)/t7-,8-/m0/s1 NCCCC[C@H](NC(=O)[C@@H](N)CSCC(O)=O)C(O)=O 4 ZXFWVUHYOBPQHY-YUMQZZPRSA-N OFP 1739 C13H17N5O2S 307.37 3836 1.29 -3.03 1984-94-7 110.86 0 sulfasymazine sulfa- " -INDIGO-08151712102D 21 22 0 0 0 0 0 0 0 0999 V2000 0.0000 -3.6235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.2120 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1259 -2.4955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3009 -2.4955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -3.6235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -4.8620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 M END " f 9 4 0 0 0 0 4 NA 7 2 InChI=1S/C13H17N5O2S/c1-3-11-15-12(4-2)17-13(16-11)18-21(19,20)10-7-5-9(14)6-8-10/h5-8H,3-4,14H2,1-2H3,(H,15,16,17,18) CCC1=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=NC(CC)=N1 15 ZQMQGBHQZZQTJE-UHFFFAOYSA-N 1740 C17H25NO4 307.39 1405 1.95 -3.79 66195-31-1 64.63 0 ibopamine -opamine " -INDIGO-08151712102D 22 22 0 0 0 0 0 0 0 0999 V2000 -1.4207 -3.2223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4207 -4.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1352 -4.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7083 -4.4608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8497 -4.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1352 -5.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 M END " f 6 9 2 0 0 2 9 NA 5 1 InChI=1S/C17H25NO4/c1-11(2)16(19)21-14-7-6-13(8-9-18-5)10-15(14)22-17(20)12(3)4/h6-7,10-12,18H,8-9H2,1-5H3 CNCCC1=CC(OC(=O)C(C)C)=C(OC(=O)C(C)C)C=C1 10 WDKXLLJDNUBYCY-UHFFFAOYSA-N 1742 C20H21NO2 307.393 1853 4.95 -5.48 10539-19-2 31.35 1 moxaverine -verine " -INDIGO-08151712102D 23 25 0 0 0 0 0 0 0 0999 V2000 0.7104 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -3.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 -3.6276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -4.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 -4.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8538 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -4.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -3.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1373 -4.8723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8538 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -4.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -3.2141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 -4.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -4.8723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -3.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -4.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 14 2 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 M END " f 15 5 0 0 0 0 5 NA 3 0 InChI=1S/C20H21NO2/c1-4-16-11-15-12-19(22-2)20(23-3)13-17(15)18(21-16)10-14-8-6-5-7-9-14/h5-9,11-13H,4,10H2,1-3H3 CCC1=CC2=CC(OC)=C(OC)C=C2C(CC2=CC=CC=C2)=N1 17 MYCMTMIGRXJNSO-UHFFFAOYSA-N 1743 C19H21N3O 307.397 3579 2.15 -3.65 16188-61-7 35.91 0 talastine -astine " -INDIGO-08151712102D 23 25 0 0 0 0 0 0 0 0999 V2000 0.7144 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -3.6275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -4.4586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -4.8742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -4.8742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 -3.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -4.8721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -5.6992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 -4.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 -4.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -4.8721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8557 -4.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -5.6971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 19 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 M END " f 12 5 2 0 0 2 5 NA 4 0 InChI=1S/C19H21N3O/c1-21(2)12-13-22-19(23)17-11-7-6-10-16(17)18(20-22)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3 CN(C)CCN1N=C(CC2=CC=CC=C2)C2=C(C=CC=C2)C1=O 18 LCAAMXMULMCKLJ-UHFFFAOYSA-N 1744 C19H21N3O 307.397 2870 3.03 -3.99 82626-48-0 37.61 0 zolpidem 189 -pidem " -INDIGO-08151712102D 23 25 0 0 0 0 0 0 0 0999 V2000 -3.2705 -0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9850 -0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9850 -1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2705 -1.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5561 -1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5561 -0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8416 -1.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7553 -2.7357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9484 -2.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 -2.1927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0879 -1.5796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 -3.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2891 -3.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7016 -2.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2891 -2.1927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9164 -0.7727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1318 -0.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0398 0.2892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4813 -1.0698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8244 0.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5733 0.8413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5266 -2.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6995 -0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 9 12 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 14 22 1 0 0 0 0 2 23 1 0 0 0 0 M END " An imidazopyridine derivative and short-acting GABA-A receptor agonist that is used for the treatment of INSOMNIA. f 13 5 1 0 0 1 3 NA 4 0 InChI=1S/C19H21N3O/c1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19/h5-10,12H,11H2,1-4H3 CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1 18 137 ZAFYATHCZYHLPB-UHFFFAOYSA-N OFP 1745 C19H17NOS 307.41 3617 5.34 -5.75 2398-96-1 12.47 1 tolnaftate 259 " -INDIGO-08151712102D 22 24 0 0 0 0 0 0 0 0999 V2000 -0.3624 -2.3979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0771 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -2.3979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 -1.1590 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7897 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0771 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -3.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7836 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5023 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7897 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -2.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7836 -1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5023 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2150 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2129 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -0.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2150 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9276 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9276 -2.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2129 -1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9276 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 11 14 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 22 2 0 0 0 0 M END " A synthetic antifungal agent. f 16 2 1 0 0 1 3 NA 2 0 InChI=1S/C19H17NOS/c1-14-6-5-9-17(12-14)20(2)19(22)21-18-11-10-15-7-3-4-8-16(15)13-18/h3-13H,1-2H3 CN(C(=S)OC1=CC2=CC=CC=C2C=C1)C1=CC(C)=CC=C1 18 259 FUSNMLFNXJSCDI-UHFFFAOYSA-N 1746 C15H21N3O2S 307.41 4079 3.31 -3.24 173352-21-1 50.38 0 fabomotizole " -INDIGO-08151712102D 21 23 0 0 0 0 0 0 0 0999 V2000 1.0727 -0.7370 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 M END " f 7 8 0 0 0 0 6 NA 5 1 InChI=1S/C15H21N3O2S/c1-2-20-12-3-4-13-14(11-12)17-15(16-13)21-10-7-18-5-8-19-9-6-18/h3-4,11H,2,5-10H2,1H3,(H,16,17) CCOC1=CC2=C(NC(SCCN3CCOCC3)=N2)C=C1 14 WWNUCVSRRUDYPP-UHFFFAOYSA-N 1749 C18H29NO3 307.434 356 2.32 -4.01 63659-18-7 50.72 0 betaxolol 14 -olol " -INDIGO-08151712102D 22 23 0 0 0 0 0 0 0 0999 V2000 1.1300 -3.0994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8445 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4156 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5589 -3.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4156 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2989 -3.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2734 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5589 -3.9244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2989 -1.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0133 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9878 -3.0994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0133 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7023 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7278 -1.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4168 -3.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7023 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4422 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1567 -1.4494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8732 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5877 -1.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4188 -1.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0032 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 22 1 0 0 0 0 M END " A cardioselective beta-1-adrenergic antagonist with no partial agonist activity. t 6 12 0 0 0 0 11 NA 4 2 InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3 CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1 9 9 NWIUTZDMDHAVTP-UHFFFAOYSA-N OFP 1750 C21H25NO 307.437 333 3.52 -5.41 86-13-5 12.47 0 benzatropine 75 -trop- " -INDIGO-08151712102D 25 28 0 0 0 0 0 0 0 0999 V2000 0.2062 3.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5082 3.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5082 2.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2062 2.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9207 2.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9207 3.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2062 1.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9207 0.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5082 0.7661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9207 -0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6352 -0.4715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3497 -0.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3497 0.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6352 1.1785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0810 2.6652 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9393 2.1696 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9393 1.1786 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0810 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2227 2.1696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8675 1.8683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1424 1.3921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6537 2.5821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2227 1.1786 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0810 3.4902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6537 0.7661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 8 10 2 0 0 0 0 8 14 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 15 20 1 0 0 0 0 17 21 1 0 0 0 0 20 21 1 0 0 0 0 16 22 1 0 0 0 0 23 9 1 1 0 0 0 18 23 1 0 0 0 0 23 19 1 0 0 0 0 15 24 1 1 0 0 0 17 25 1 1 0 0 0 M END " A centrally active muscarinic antagonist that has been used in the symptomatic treatment of PARKINSON DISEASE. Benztropine also inhibits the uptake of dopamine. f 12 9 0 0 0 0 4 NA 2 0 InChI=1S/C21H25NO/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3/t18-,19+,20+ CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(C1=CC=CC=C1)C1=CC=CC=C1 21 48 GIJXKZJWITVLHI-PMOLBWCYSA-N OFP 1752 C6H12Br2O4 307.966 858 -0.38 -0.89 488-41-5 80.92 0 mitobronitol mito- " -INDIGO-08151712102D 12 11 0 0 0 0 0 0 0 0999 V2000 -0.3585 -1.5630 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3564 -1.9747 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0734 -1.9747 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3585 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -1.5630 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3564 -2.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -2.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -1.9747 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -1.5630 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 5 2 1 0 0 0 0 2 6 1 1 0 0 0 3 7 1 0 0 0 0 3 8 1 6 0 0 0 5 9 1 0 0 0 0 5 10 1 6 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 M END " Brominated analog of MANNITOL which is an antineoplastic agent appearing to act as an alkylating agent. f 0 6 0 0 2 0 5 NA 4 4 InChI=1S/C6H12Br2O4/c7-1-3(9)5(11)6(12)4(10)2-8/h3-6,9-12H,1-2H2/t3-,4-,5-,6-/m1/s1 O[C@H](CBr)[C@@H](O)[C@H](O)[C@H](O)CBr 0 VFKZTMPDYBFSTM-KVTDHHQDSA-N 4704 4932 154248-97-2 imiglucerase 2 -ase A glycosidase that hydrolyzes a glucosylceramide to yield free ceramide plus glucose. Deficiency of this enzyme leads to abnormally high concentrations of glucosylceramide in the brain in GAUCHER DISEASE. EC 3.2.1.45. f NA 1 4706 4933 375823-41-9 tocilizumab 5 -zumab a humanised anti-interleukin-6 receptor monoclonal antibody f NA 1 4707 4934 1229022-83-6 secukinumab 1 -umab Secukinumab is a human IgG1 monoclonal antibody that selectively binds to the interleukin-17A (IL-17A) cytokine and inhibits its interaction with the IL-17 receptor. IL-17A is a naturally occurring cytokine that is involved in normal inflammatory and immune responses. Secukinumab inhibits the release of proinflammatory cytokines and chemokines. f NA 1 1753 C6H12Br2O4 307.966 857 -0.38 -0.89 10318-26-0 80.92 0 mitolactol mito- " -INDIGO-08151712102D 12 11 0 0 0 0 0 0 0 0999 V2000 -0.3585 -1.5630 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3564 -1.9747 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0734 -1.9747 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3585 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -1.5630 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3564 -2.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -2.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -1.9747 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -1.5630 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 5 2 1 0 0 0 0 2 6 1 6 0 0 0 3 7 1 0 0 0 0 3 8 1 1 0 0 0 5 9 1 0 0 0 0 5 10 1 6 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 M END " Alkylating antineoplastic toxic to bone marrow; used in breast cancer, also in combination with other drugs. f 0 6 0 0 2 0 5 NA 4 4 InChI=1S/C6H12Br2O4/c7-1-3(9)5(11)6(12)4(10)2-8/h3-6,9-12H,1-2H2/t3-,4+,5+,6- O[C@@H](CBr)[C@@H](O)[C@@H](O)[C@H](O)CBr 0 VFKZTMPDYBFSTM-GUCUJZIJSA-N 1754 C16H8N2O5 308.249 3476 2.18 -3.38 1043-21-6 109.08 0 pirenoxine " -INDIGO-08151712102D 23 26 0 0 0 0 0 0 0 0999 V2000 -0.3562 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 11 14 1 0 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 12 18 2 0 0 0 0 13 19 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 M END " developed for the therapy of human cataract; a structural analog of xanthomatine, a natural substance found in the eyes of some insects f 11 0 5 0 0 3 1 NA 7 2 InChI=1S/C16H8N2O5/c19-9-5-8(16(21)22)18-14-10(20)6-12-15(13(9)14)17-7-3-1-2-4-11(7)23-12/h1-6H,(H,18,19)(H,21,22) OC(=O)C1=CC(O)=C2C(=N1)C(=O)C=C1OC3=C(C=CC=C3)N=C21 23 OKPNYGAWTYOBFZ-UHFFFAOYSA-N 1755 C14H12O6S 308.3 3572 0.8 -3.16 4065-45-6 100.9 0 sulisobenzone 5 " -INDIGO-08151712102D 21 22 0 0 0 0 0 0 0 0999 V2000 -0.7145 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.0370 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1280 -4.7514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 M END " f 12 1 1 0 0 1 4 NA 6 2 InChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19) COC1=C(C=C(C(=O)C2=CC=CC=C2)C(O)=C1)S(O)(=O)=O 15 5 CXVGEDCSTKKODG-UHFFFAOYSA-N 1757 C13H12N2O5S 308.31 1935 2.91 -4.23 51803-78-2 101.22 0 nimesulide " -INDIGO-08151712102D 21 22 0 0 0 0 0 0 0 0999 V2000 0.3562 -2.6879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -3.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -3.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -3.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -3.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.8629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -3.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -4.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -4.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -3.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -1.4514 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -3.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -5.1629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -3.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1986 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3736 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -5.5764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -5.5764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 2 0 0 0 0 13 19 2 0 0 0 0 15 20 1 0 0 0 0 15 21 2 0 0 0 0 M CHG 2 15 1 20 -1 M END " f 12 1 0 0 0 0 4 NA 7 1 InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3 CS(=O)(=O)NC1=C(OC2=CC=CC=C2)C=C(C=C1)[N+]([O-])=O 16 HYWYRSMBCFDLJT-UHFFFAOYSA-N 1758 C19H16O4 308.333 2847 2.9 -3.82 81-81-2 63.6 0 warfarin 258 " -INDIGO-08151712102D 23 25 0 0 0 0 0 0 0 0999 V2000 0.7104 -2.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -3.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -3.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -2.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -1.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -1.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -2.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -3.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -4.4587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -3.2243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -0.7390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -0.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8538 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -2.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8538 -1.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8538 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8538 -1.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 2 0 0 0 0 13 18 1 0 0 0 0 13 19 2 0 0 0 0 15 18 1 0 0 0 0 16 20 2 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 22 23 2 0 0 0 0 M END " An anticoagulant that acts by inhibiting the synthesis of vitamin K-dependent coagulation factors. Warfarin is indicated for the prophylaxis and/or treatment of venous thrombosis and its extension, pulmonary embolism, and atrial fibrillation with embolization. It is also used as an adjunct in the prophylaxis of systemic embolism after myocardial infarction. Warfarin is also used as a rodenticide. t 12 3 4 0 0 2 4 NA 4 1 InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3 CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=CC=CC=C2OC1=O 19 91 PJVWKTKQMONHTI-UHFFFAOYSA-N OFP 1760 C18H16N2O3 308.337 3532 1.79 -3.4 84088-42-6 60.85 0 roquinimex -imex- " -INDIGO-08151712102D 23 25 0 0 0 0 0 0 0 0999 V2000 -1.0727 -4.0493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -3.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -3.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -1.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2120 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -2.8087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -4.0452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -1.5640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2120 -1.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -3.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -4.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -4.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 -3.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 -4.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 2 0 0 0 0 8 9 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 M END " f 12 2 4 0 0 2 2 NA 5 1 InChI=1S/C18H16N2O3/c1-19(12-8-4-3-5-9-12)17(22)15-16(21)13-10-6-7-11-14(13)20(2)18(15)23/h3-11,21H,1-2H3 CN(C(=O)C1=C(O)C2=CC=CC=C2N(C)C1=O)C1=CC=CC=C1 20 SGOOQMRIPALTEL-UHFFFAOYSA-N 1761 C17H16N4O2 308.341 1924 0.12 -2.91 2139-47-1 65.54 0 nifenazone -azone " -INDIGO-08151712102D 23 25 0 0 0 0 0 0 0 0999 V2000 -1.2916 -2.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0618 -3.1535 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0186 -3.9773 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2217 -4.1909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7724 -3.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7537 -2.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6597 -4.4965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9261 -4.9611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0515 -3.4558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4260 -2.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2499 -2.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6992 -3.3695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5231 -3.3263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8977 -2.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4483 -1.8994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6244 -1.9425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0233 -2.0289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0781 -2.0610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7105 -1.8803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4025 -1.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1375 -1.8055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1807 -2.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4888 -3.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 10 17 2 0 0 0 0 1 18 2 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 6 19 1 0 0 0 0 6 23 2 0 0 0 0 M END " f 11 2 4 0 0 2 3 NA 6 1 InChI=1S/C17H16N4O2/c1-12-15(19-16(22)13-7-6-10-18-11-13)17(23)21(20(12)2)14-8-4-3-5-9-14/h3-11H,1-2H3,(H,19,22) CN1N(C(=O)C(NC(=O)C2=CN=CC=C2)=C1C)C1=CC=CC=C1 20 BRZANEXCSZCZCI-UHFFFAOYSA-N 1762 C16H24N2O4 308.378 2787 -0.31 -2.38 58970-76-6 112.65 0 ubenimex -imex- " -INDIGO-08151712102D 22 22 0 0 0 0 0 0 0 0999 V2000 -1.7883 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -1.9747 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5032 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.5630 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0734 -2.8002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9330 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -1.5630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -2.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9330 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.9747 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5032 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -3.2140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -3.2140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9330 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 4 2 1 0 0 0 0 2 5 1 6 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 6 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 15 12 1 1 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 M END " growth inhibitor; RN given refers to ((L-Leu)-(S-(R*,S*)))-isomer; structure f 6 8 2 0 0 2 8 NA 6 4 InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13+,14+/m1/s1 CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)CC1=CC=CC=C1)C(O)=O 9 VGGGPCQERPFHOB-RDBSUJKOSA-N 1763 C19H20N2O2 308.381 2145 3.38 -3.33 50-33-9 40.62 0 phenylbutazone -butazone " -INDIGO-08151712102D 23 25 0 0 0 0 0 0 0 0999 V2000 1.1136 -5.1649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6407 -4.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9069 -3.7176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1924 -4.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2538 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6213 -3.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9069 -4.9008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4299 -3.7176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2538 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6213 -2.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3378 -3.7176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6213 -4.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2139 -3.4617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4627 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9662 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3378 -2.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0502 -3.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3358 -4.9008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4627 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9662 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0502 -2.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0502 -4.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2538 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 16 21 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 2 0 0 0 0 20 23 1 0 0 0 0 M END " A butyl-diphenyl-pyrazolidinedione that has anti-inflammatory, antipyretic, and analgesic activities. It has been used in ANKYLOSING SPONDYLITIS; RHEUMATOID ARTHRITIS; and REACTIVE ARTHRITIS. f 12 5 2 0 0 2 5 NA 4 0 InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3 CCCCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1 19 VYMDGNCVAMGZFE-UHFFFAOYSA-N OFM 1764 C21H24O2 308.421 1292 2.44 -4.5 16320-04-0 37.3 0 gestrinone -gest- " -INDIGO-08151712102D 25 28 0 0 0 0 0 0 0 0999 V2000 1.0669 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -0.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -1.9781 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0669 -2.8095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7815 -1.5624 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3543 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -3.2252 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4941 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4941 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4941 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -4.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2088 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -3.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -4.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -4.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7836 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7836 -4.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -3.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -4.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 -4.4702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -2.3999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -3.6347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 1 0 0 0 4 3 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 7 4 1 0 0 0 0 4 8 1 0 0 0 0 4 25 1 6 0 0 0 5 9 1 6 0 0 0 5 10 1 1 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 24 1 1 0 0 0 8 11 1 0 0 0 0 9 15 3 0 0 0 0 12 13 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 M END " A non-estrogenic contraceptive which is a weak progestin with strong anti-progesterone properties. It is effective if used once a week orally or can also be used in intravaginal devices. f 0 12 7 2 0 1 1 NA 2 1 InChI=1S/C21H24O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,9,11,13,18-19,23H,3,5-8,10,12H2,1H3/t18-,19+,20+,21+/m1/s1 CC[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)C#C 22 BJJXHLWLUDYTGC-ANULTFPQSA-N 4708 4935 188039-54-5 palivizumab 2 -zumab A humanized monoclonal antibody and ANTIVIRAL AGENT that is used to prevent RESPIRATORY SYNCYTIAL VIRUS INFECTIONS in high risk pediatric patients. f NA 1 4769 4995 113427-24-0 epoetin alfa 25 -poetin Glycoprotein hormone, secreted chiefly by the KIDNEY in the adult and the LIVER in the FETUS, that acts on erythroid stem cells of the BONE MARROW to stimulate proliferation and differentiation. f NA 5 1765 C17H28N2O3 308.422 3771 4.12 -2.65 3624-87-1 64.79 0 metabutoxycaine -caine " -INDIGO-08151712102D 22 22 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 M END " local anesthetic in operative dentistry f 6 10 1 0 0 1 11 NA 5 1 InChI=1S/C17H28N2O3/c1-4-7-12-21-16-14(9-8-10-15(16)18)17(20)22-13-11-19(5-2)6-3/h8-10H,4-7,11-13,18H2,1-3H3 CCCCOC1=C(C=CC=C1N)C(=O)OCCN(CC)CC 8 LJQWYEFHNLTPBZ-UHFFFAOYSA-N 1766 C17H28N2O3 308.422 3016 4.36 -2.75 99-43-4 64.79 0 oxybuprocaine 5 -caine " -INDIGO-08151712102D 22 22 0 0 0 0 0 0 0 0999 V2000 0.7120 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4260 -2.3855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.1478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1400 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8541 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4301 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5681 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1441 -1.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4301 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2821 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5681 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8581 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1441 -3.6213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9982 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2821 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2862 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0002 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 M END " f 6 10 1 0 0 1 11 NA 5 1 InChI=1S/C17H28N2O3/c1-4-7-11-21-16-13-14(8-9-15(16)18)17(20)22-12-10-19(5-2)6-3/h8-9,13H,4-7,10-12,18H2,1-3H3 CCCCOC1=C(N)C=CC(=C1)C(=O)OCCN(CC)CC 8 5 CMHHMUWAYWTMGS-UHFFFAOYSA-N OFP 1767 C20H24N2O 308.425 1434 2.46 -5.54 74517-78-5 55.12 0 indecainide " -INDIGO-08151712102D 23 25 0 0 0 0 0 0 0 0999 V2000 0.0021 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -1.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -1.2999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -1.2999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 2 0 0 0 0 8 15 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 13 18 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 19 23 2 0 0 0 0 M END " f 12 7 1 0 0 1 6 NA 3 2 InChI=1S/C20H24N2O/c1-14(2)22-13-7-12-20(19(21)23)17-10-5-3-8-15(17)16-9-4-6-11-18(16)20/h3-6,8-11,14,22H,7,12-13H2,1-2H3,(H2,21,23) CC(C)NCCCC1(C(N)=O)C2=CC=CC=C2C2=C1C=CC=C2 16 UCEWGESNIULAGX-UHFFFAOYSA-N OFM 1768 C18H13ClN2O 308.77 2175 3.38 -4.53 52463-83-9 32.67 0 pinazepam -azepam " -INDIGO-08151712102D 22 24 0 0 0 0 0 0 0 0999 V2000 -0.6039 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1085 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3204 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1085 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0349 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3204 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1781 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5374 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0052 -3.5600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5364 -3.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5374 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5364 -4.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2529 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2519 -3.2120 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2529 -5.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9653 -3.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9653 -4.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3184 -0.3245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0329 0.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 14 2 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 1 21 1 0 0 0 0 21 22 3 0 0 0 0 M END " f 12 2 2 2 1 2 2 NA 3 0 InChI=1S/C18H13ClN2O/c1-2-10-21-16-9-8-14(19)11-15(16)18(20-12-17(21)22)13-6-4-3-5-7-13/h1,3-9,11H,10,12H2 ClC1=CC=C2N(CC#C)C(=O)CN=C(C3=CC=CC=C3)C2=C1 20 MFZOSKPPVCIFMT-UHFFFAOYSA-N 1770 C17H13ClN4 308.77 136 2.56 -3.98 28981-97-7 43.07 0 alprazolam 263 -azepam " -INDIGO-08151712102D 22 25 0 0 0 0 0 0 0 0999 V2000 0.1433 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -1.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.1515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.3286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -2.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -2.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.1536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -3.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.1515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -3.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3132 -4.1516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.8015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1423 -4.1516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4012 -4.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1157 -4.1516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4012 -5.3881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.8015 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8301 -4.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1157 -5.8016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8301 -5.3881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 16 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 M END " A triazolobenzodiazepine compound with antianxiety and sedative-hypnotic actions, that is efficacious in the treatment of PANIC DISORDERS, with or without AGORAPHOBIA, and in generalized ANXIETY DISORDERS. (From AMA Drug Evaluations Annual, 1994, p238) f 14 2 1 0 1 1 1 NA 4 0 InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3 CC1=NN=C2CN=C(C3=CC=CC=C3)C3=CC(Cl)=CC=C3N12 22 157 VREFGVBLTWBCJP-UHFFFAOYSA-N OFP 4770 4996 267639-76-9 romiplostim 3 -stim Romiplostim, a member of the TPO mimetic class, is an Fc-peptide fusion protein (peptibody) that activates intracellular transcriptional pathways leading to increased platelet production via the TPO receptor (also known as cMpl). The peptibody molecule contains two identical single-chain subunits, each consisting of human immunoglobulin IgG1 Fc domain, covalently linked at the C-terminus to a peptide containing two thrombopoietin receptor-binding domains. Romiplostim has no amino acid sequence homology to endogenous TPO. Romiplostim is produced by recombinant DNA technology in Escherichia coli. f NA 1 1771 C18H15NO4 309.321 159 3.09 -4.32 14748-94-8 92.78 0 aminaphthone " -INDIGO-08151712102D 23 25 0 0 0 0 0 0 0 0999 V2000 -1.0730 -2.3836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -3.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -3.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3604 -3.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -4.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -3.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -3.2129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3604 -4.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -4.8716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -4.8716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2109 -3.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -2.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -4.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -5.6968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2109 -4.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3604 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7836 -2.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7836 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2109 -0.7372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 M END " f 16 1 1 0 0 1 3 NA 5 3 InChI=1S/C18H15NO4/c1-10-15(20)13-4-2-3-5-14(13)16(21)17(10)23-18(22)11-6-8-12(19)9-7-11/h2-9,20-21H,19H2,1H3 CC1=C(O)C2=CC=CC=C2C(O)=C1OC(=O)C1=CC=C(N)C=C1 19 YLMPBJUYFTWHKJ-UHFFFAOYSA-N 1772 C17H18F3NO 309.332 1209 4.57 -5.26 54910-89-3 21.26 0 fluoxetine 304 -oxetine " -INDIGO-08151712102D 22 23 0 0 0 0 0 0 0 0999 V2000 -0.3585 -3.9289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -3.1034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -4.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -4.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -2.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -3.9289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -5.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -3.9289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -1.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -3.1034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -4.3406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -5.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -4.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -1.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -2.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -3.9289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -5.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5012 -1.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.8641 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9149 -0.7374 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0894 -0.7374 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 M END " The first highly specific serotonin uptake inhibitor. It is used as an antidepressant and often has a more acceptable side-effects profile than traditional antidepressants. t 12 5 0 0 3 0 7 NA 2 1 InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3 CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1 12 213 RTHCYVBBDHJXIQ-UHFFFAOYSA-N OFP 1774 C13H15N3O4S 309.34 1321 1.41 -3.4 3459-20-9 90.41 0 glymidine gli- " -INDIGO-08151712102D 21 22 0 0 0 0 0 0 0 0999 V2000 -2.1434 -1.9735 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5569 -1.2590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7319 -1.2590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 M END " was MH 1975-92 (see under SULFONAMIDES 1975-90); GLIDIAZINE & GLYCODIAZINE were see GLYMIDINE 1975-92; use SULFONAMIDES to search GLYMIDINE 1975-92; a sulfonamide hypoglycemic agent which stimulates insulin secretion f 10 3 0 0 0 0 6 NA 7 1 InChI=1S/C13H15N3O4S/c1-19-7-8-20-11-9-14-13(15-10-11)16-21(17,18)12-5-3-2-4-6-12/h2-6,9-10H,7-8H2,1H3,(H,14,15,16) COCCOC1=CN=C(NS(=O)(=O)C2=CC=CC=C2)N=C1 15 QFWPJPIVLCBXFJ-UHFFFAOYSA-N 1775 C12H15N5O3S 309.34 2506 -0.88 -3.15 27031-08-9 134.1 0 sulfaguanole sulfa- " -INDIGO-08151712102D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.0830 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3685 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7974 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3460 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3685 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4505 -1.8813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0656 -3.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0604 -2.3870 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1342 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8968 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4740 -3.1015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6490 -3.1015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7749 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9183 -2.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3819 -3.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7749 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4914 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4914 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2038 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2038 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9183 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 M END " f 9 2 1 0 0 1 2 NA 8 4 InChI=1S/C12H15N5O3S/c1-7-8(2)20-12(15-7)16-11(14)17-21(18,19)10-5-3-9(13)4-6-10/h3-6H,13H2,1-2H3,(H3,14,15,16,17) CC1=C(C)N=C(NC(=N)NS(=O)(=O)C2=CC=C(N)C=C2)O1 17 IJZUQDQOAFUFJY-UHFFFAOYSA-N 1776 C18H19N3O2 309.369 3724 3.48 -4.95 83-63-6 62.1 0 diacetazotol " -INDIGO-08151712102D 23 24 0 0 0 0 0 0 0 0999 V2000 -2.0533 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9499 -3.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0533 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3388 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6644 -3.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9499 -2.2826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7677 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3388 -4.8620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3388 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6223 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0533 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6223 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0901 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0901 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8045 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5190 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2334 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9479 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2334 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9479 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6623 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9479 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6623 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 M END " f 12 4 2 0 0 2 3 NA 5 0 InChI=1S/C18H19N3O2/c1-12-7-5-6-8-17(12)20-19-16-9-10-18(13(2)11-16)21(14(3)22)15(4)23/h5-11H,1-4H3/b20-19+ CC(=O)N(C(C)=O)C1=C(C)C=C(C=C1)\N=N\C1=C(C)C=CC=C1 17 YIEDSISPYKQADU-FMQUCBEESA-N 1799 C19H22N2S 310.46 1688 5.27 -4.69 60-89-9 6.48 1 pecazine " -INDIGO-08151712102D 22 25 0 0 0 0 0 0 0 0999 V2000 -0.5893 2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3038 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3038 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5893 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1252 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1252 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5893 -0.2063 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1252 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8396 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8396 0.6187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1252 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8396 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5541 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5541 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5541 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2686 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9831 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2686 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9831 -0.6188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6975 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6975 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9831 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 4 7 1 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 8 11 2 0 0 0 0 9 14 2 0 0 0 0 9 8 1 0 0 0 0 10 15 1 0 0 0 0 16 15 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 17 21 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 19 22 1 0 0 0 0 M END " major descriptor (66-85); on-line search PHENOTHIAZINES (66-85); Index Medicus search MEPAZINE (66-85); RN given refers to parent cpd t 12 7 0 0 0 0 2 NA 2 0 InChI=1S/C19H22N2S/c1-20-12-6-7-15(13-20)14-21-16-8-2-4-10-18(16)22-19-11-5-3-9-17(19)21/h2-5,8-11,15H,6-7,12-14H2,1H3 CN1CCCC(CN2C3=CC=CC=C3SC3=CC=CC=C23)C1 20 CBHCDHNUZWWAPP-UHFFFAOYSA-N 1777 C17H27NO4 309.406 1865 0.38 -2.14 42200-33-9 81.95 0 nadolol 67 -olol " -INDIGO-08151712102D 22 23 0 0 0 0 0 0 0 0999 V2000 -0.8839 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5984 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5984 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8839 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1695 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1695 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5984 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3129 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3129 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8839 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5984 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0273 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5450 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2595 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9740 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6884 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9740 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4029 -3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1174 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8318 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1174 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8318 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 8 7 1 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 1 10 1 0 0 0 0 9 2 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 6 13 1 0 0 0 0 13 14 1 0 0 0 0 15 14 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 M END " A non-selective beta-adrenergic antagonist with a long half-life, used in cardiovascular disease to treat arrhythmias, angina pectoris, and hypertension. Nadolol is also used for MIGRAINE DISORDERS and for tremor. t 6 11 0 0 0 0 6 NA 5 4 InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3 CC(C)(C)NCC(O)COC1=CC=CC2=C1CC(O)C(O)C2 10 29 VWPOSFSPZNDTMJ-UHFFFAOYSA-N OFP 1778 C17H27NO4 309.406 1779 2.63 -3.25 22664-55-7 67.79 0 metipranolol -olol " -INDIGO-08151712102D 22 22 0 0 0 0 0 0 0 0999 V2000 -0.3604 -3.6246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -3.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0751 -3.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0690 -3.6246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0751 -2.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 -3.6246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7836 -3.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0690 -4.4499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3604 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5045 -3.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5004 -3.6246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5045 -2.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2191 -3.6246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2150 -3.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2191 -1.9741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9297 -3.6246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2150 -2.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2191 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9318 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5045 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 M END " A beta-adrenergic antagonist effective for both beta-1 and beta-2 receptors. It is used as an antiarrhythmic, antihypertensive, and antiglaucoma agent. t 6 10 1 0 0 1 8 NA 5 2 InChI=1S/C17H27NO4/c1-10(2)18-8-15(20)9-21-16-7-11(3)17(22-14(6)19)13(5)12(16)4/h7,10,15,18,20H,8-9H2,1-6H3 CC(C)NCC(O)COC1=C(C)C(C)=C(OC(C)=O)C(C)=C1 8 BQIPXWYNLPYNHW-UHFFFAOYSA-N OFM 1779 C20H23NO2 309.409 3158 3.68 -5.05 6495-46-1 30.49 0 dioxadrol " -INDIGO-08151712102D 23 26 0 0 0 0 0 0 0 0999 V2000 -0.2552 -2.5839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4122 -3.0688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9227 -3.0688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8625 -2.0254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1497 -1.8651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1573 -3.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6677 -3.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6498 -2.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6826 -1.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2702 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9747 -1.8565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6422 -4.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2571 -1.7137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2898 -0.6619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1348 -0.4362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3797 -1.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4627 -4.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3066 -5.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0771 -0.9086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9597 -0.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9476 -5.1020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7915 -5.9420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6120 -5.8557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 21 23 1 0 0 0 0 22 23 1 0 0 0 0 M END " See also records for d- and l-forms which are referred to as dexoxadrol and levoxadrol, respectfully f 12 8 0 0 0 0 3 NA 3 1 InChI=1S/C20H23NO2/c1-3-9-16(10-4-1)20(17-11-5-2-6-12-17)22-15-19(23-20)18-13-7-8-14-21-18/h1-6,9-12,18-19,21H,7-8,13-15H2 C1OC(OC1C1CCCCN1)(C1=CC=CC=C1)C1=CC=CC=C1 20 HGKAMARNFGKMLC-UHFFFAOYSA-N 1780 C20H23NO2 309.409 187 4.3 -4.22 76-65-3 29.54 0 amolanone -caine " -INDIGO-08151712102D 23 25 0 0 0 0 0 0 0 0999 V2000 0.3583 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3501 -3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3501 -4.0472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0624 -4.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3644 -4.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7769 -4.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0788 -4.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 13 1 0 0 0 0 10 18 1 0 0 0 0 11 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 18 22 2 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 21 23 1 0 0 0 0 M END " t 12 7 1 0 0 1 6 NA 3 0 InChI=1S/C20H23NO2/c1-3-21(4-2)15-14-20(16-10-6-5-7-11-16)17-12-8-9-13-18(17)23-19(20)22/h5-13H,3-4,14-15H2,1-2H3 CCN(CC)CCC1(C(=O)OC2=C1C=CC=C2)C1=CC=CC=C1 17 HPITVGRITATAFY-UHFFFAOYSA-N 1781 C19H23N3O 309.413 3881 4.29 -3.8 642-72-8 30.29 0 benzydamine " -INDIGO-08151712102D 23 25 0 0 0 0 0 0 0 0999 V2000 1.4289 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 M END " A benzyl-indazole having analgesic, antipyretic, and anti-inflammatory effects. It is used to reduce post-surgical and post-traumatic pain and edema and to promote healing. It is also used topically in treatment of RHEUMATIC DISEASES and INFLAMMATION of the mouth and throat. f 13 6 0 0 0 0 7 NA 4 0 InChI=1S/C19H23N3O/c1-21(2)13-8-14-23-19-17-11-6-7-12-18(17)22(20-19)15-16-9-4-3-5-10-16/h3-7,9-12H,8,13-15H2,1-2H3 CN(C)CCCOC1=NN(CC2=CC=CC=C2)C2=C1C=CC=C2 16 CNBGNNVCVSKAQZ-UHFFFAOYSA-N 1782 C19H19NOS 309.43 1530 3.59 -4.59 34580-13-7 20.31 0 ketotifen 44 " -INDIGO-08151712102D 22 25 0 0 0 0 0 0 0 0999 V2000 0.8762 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4156 -1.4207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -2.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4156 -1.4207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -3.0196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 -1.7749 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7104 -2.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1331 -3.0196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1331 -2.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7104 -3.0196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4228 -1.7749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4228 -3.4351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1331 -2.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -4.6716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.6716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1331 -3.0196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -5.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.9101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 11 1 0 0 0 0 8 13 2 0 0 0 0 9 10 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 M END " A cycloheptathiophene blocker of histamine H1 receptors and release of inflammatory mediators. It has been proposed for the treatment of asthma, rhinitis, skin allergies, and anaphylaxis. f 10 6 3 0 0 1 0 NA 2 0 InChI=1S/C19H19NOS/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11H,6-7,9-10,12H2,1H3 CN1CCC(CC1)=C1C2=C(SC=C2)C(=O)CC2=C1C=CC=C2 21 44 ZCVMWBYGMWKGHF-UHFFFAOYSA-N OFP 1783 C21H27NO 309.453 1728 4.17 -4.72 76-99-3 20.31 0 methadone 70 " -INDIGO-08151712102D 23 24 0 0 0 0 0 0 0 0999 V2000 0.0000 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1996 -2.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1996 -1.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9141 -2.9315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9141 -1.2815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 6 2 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 2 0 0 0 0 11 18 1 0 0 0 0 12 19 2 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 16 22 2 0 0 0 0 17 22 1 0 0 0 0 18 23 2 0 0 0 0 19 23 1 0 0 0 0 M END " A synthetic opioid that is used as the hydrochloride. It is an opioid analgesic that is primarily a mu-opioid agonist. It has actions and uses similar to those of MORPHINE. (From Martindale, The Extra Pharmacopoeia, 30th ed, p1082-3) t 12 8 1 0 0 1 7 NA 2 0 InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3 CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1 13 46 USSIQXCVUWKGNF-UHFFFAOYSA-N OFP 1784 C21H27NO 309.453 1495 4.26 -4.76 466-40-0 20.31 0 isomethadone " -INDIGO-08151712102D 23 24 0 0 0 0 0 0 0 0999 V2000 0.0000 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1996 -2.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1996 -1.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9141 -2.9315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9141 -1.2815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 2 0 0 0 0 4 10 2 0 0 0 0 4 11 1 0 0 0 0 5 12 2 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 8 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 16 22 2 0 0 0 0 17 22 1 0 0 0 0 18 23 2 0 0 0 0 19 23 1 0 0 0 0 M END " t 12 8 1 0 0 1 7 NA 2 0 InChI=1S/C21H27NO/c1-5-20(23)21(17(2)16-22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3 CCC(=O)C(C(C)CN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1 13 IFKPLJWIEQBPGG-UHFFFAOYSA-N 1786 C21H27NO 309.453 313 4.07 -4.72 972-02-1 23.47 0 diphenidol " -INDIGO-08151712102D 23 25 0 0 0 0 0 0 0 0999 V2000 -0.3562 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -6.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -6.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 23 1 0 0 0 0 M END " shows anti-arrhythmic activity; RN given refers to unlabeled parent cpd f 12 9 0 0 0 0 6 NA 2 1 InChI=1S/C21H27NO/c23-21(19-11-4-1-5-12-19,20-13-6-2-7-14-20)15-10-18-22-16-8-3-9-17-22/h1-2,4-7,11-14,23H,3,8-10,15-18H2 OC(CCCN1CCCCC1)(C1=CC=CC=C1)C1=CC=CC=C1 16 OGAKLTJNUQRZJU-UHFFFAOYSA-N OFM 1787 C20H23NS 309.47 1780 5.84 -6.48 4969-02-2 3.24 1 metixene " -INDIGO-08151712102D 22 25 0 0 0 0 0 0 0 0999 V2000 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 8 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 6 22 1 0 0 0 0 2 22 1 0 0 0 0 M END " t 12 8 0 0 0 0 2 NA 1 0 InChI=1S/C20H23NS/c1-21-12-6-7-15(14-21)13-18-16-8-2-4-10-19(16)22-20-11-5-3-9-17(18)20/h2-5,8-11,15,18H,6-7,12-14H2,1H3 CN1CCCC(CC2C3=CC=CC=C3SC3=C2C=CC=C3)C1 20 MJFJKKXQDNNUJF-UHFFFAOYSA-N OFM 1811 C20H25NO2 311.425 3220 4.51 -4.41 59859-58-4 21.7 0 femoxetine -oxetine " -INDIGO-08151712102D 23 25 0 0 0 0 0 0 0 0999 V2000 0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.3870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.2120 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1454 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 3 1 1 1 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 6 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 13 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 M END " serotonin uptake inhibitor; RN given refers to (3R-trans)-isomer f 12 8 0 0 0 0 5 NA 3 0 InChI=1S/C20H25NO2/c1-21-13-12-20(16-6-4-3-5-7-16)17(14-21)15-23-19-10-8-18(22-2)9-11-19/h3-11,17,20H,12-15H2,1-2H3/t17-,20-/m1/s1 COC1=CC=C(OC[C@H]2CN(C)CC[C@@H]2C2=CC=CC=C2)C=C1 16 OJSFTALXCYKKFQ-YLJYHZDGSA-N 1788 C19H35NO2 309.494 868 6.14 -4.98 77-19-0 29.54 1 dicycloverine 126 -verine " -INDIGO-08151712102D 22 23 0 0 0 0 0 0 0 0999 V2000 1.0707 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -2.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -2.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -3.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -2.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -2.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -3.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -3.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -0.8844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -2.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -1.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 16 20 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 M END " A muscarinic antagonist used as an antispasmodic and in urinary incontinence. It has little effect on glandular secretion or the cardiovascular system. It does have some local anesthetic properties and is used in gastrointestinal, biliary, and urinary tract spasms. f 0 18 1 0 0 1 8 NA 3 0 InChI=1S/C19H35NO2/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)17-11-7-5-8-12-17/h17H,3-16H2,1-2H3 CCN(CC)CCOC(=O)C1(CCCCC1)C1CCCCC1 10 108 CURUTKGFNZGFSE-UHFFFAOYSA-N OFP 1789 C8H11Cl3O6 309.52 3086 0.41 -1.11 15879-93-3 88.38 0 chloralose " -INDIGO-08151712102D 20 21 0 0 0 0 0 0 0 0999 V2000 1.6541 -3.3819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -2.7985 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3583 -2.7985 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0707 -1.9735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3583 -1.9735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7872 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.5620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3583 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4996 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -1.9735 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9152 -0.8455 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0902 -0.8455 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -3.6235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.1485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -2.3870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 18 1 6 0 0 0 7 4 1 0 0 0 0 4 8 1 1 0 0 0 4 20 1 1 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 19 1 6 0 0 0 10 6 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 6 0 0 0 10 9 1 0 0 0 0 10 13 1 1 0 0 0 11 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 M END " A derivative of CHLORAL HYDRATE that was used as a sedative but has been replaced by safer and more effective drugs. Its most common use is as a general anesthetic in animal experiments. f 0 8 0 0 3 0 3 NA 6 3 InChI=1S/C8H11Cl3O6/c9-8(10,11)7-16-5-3(14)4(2(13)1-12)15-6(5)17-7/h2-7,12-14H,1H2/t2-,3+,4-,5-,6-,7-/m1/s1 OC[C@@H](O)[C@H]1O[C@@H]2O[C@@H](O[C@@H]2[C@H]1O)C(Cl)(Cl)Cl 9 OJYGBLRPYBAHRT-IPQSZEQASA-N 1790 C15H18O7 310.302 2163 -1.61000001430511 -1.1 21416-53-5 105.59 0 picrotin " -INDIGO-08151712102D 23 27 0 0 0 0 0 0 0 0999 V2000 3.3884 -3.4738 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3200 -3.8863 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3200 -5.3920 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3884 -5.8045 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4296 -5.3920 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4296 -3.8863 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3884 -2.6488 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1440 -2.6488 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1440 -3.4738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6056 -3.4738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6056 -2.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3884 -6.6295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0345 -4.9795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7151 -4.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7151 -4.1545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1029 -7.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6739 -7.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3884 -7.4545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1440 -4.2988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0222 -2.0655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2679 -2.2363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8585 -2.2363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1029 -3.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 9 1 0 0 0 0 6 1 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 2 10 1 1 0 0 0 11 7 1 0 0 0 0 7 1 1 0 0 0 0 2 1 1 0 0 0 0 10 11 1 0 0 0 0 4 12 1 6 0 0 0 3 13 1 1 0 0 0 5 14 1 1 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 6 19 1 6 0 0 0 11 20 2 0 0 0 0 7 21 1 6 0 0 0 8 21 1 6 0 0 0 8 22 1 0 0 0 0 1 23 1 6 0 0 0 M END " the less toxic component of picrotoxin lacking GABA activity f 0 13 2 0 0 2 1 NA 7 2 InChI=1S/C15H18O7/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9/h5-9,18-19H,4H2,1-3H3/t5-,6+,7-,8-,9-,13-,14-,15+/m1/s1 CC(C)(O)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)C[C@H]3O[C@]33C(=O)O[C@H]2[C@]13C 20 RYEFFICCPKWYML-QCGISDTRSA-N 1791 C12H14N4O4S 310.33 2503 1.23 -3.02 2447-57-6 116.43 0 sulfadoxine sulfa- " -INDIGO-08151712102D 21 22 0 0 0 0 0 0 0 0999 V2000 0.0000 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.9734 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1259 -1.2590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3009 -1.2590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 18 2 0 0 0 0 14 19 2 0 0 0 0 15 19 1 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 M END " A long acting sulfonamide that is used, usually in combination with other drugs, for respiratory, urinary tract, and malarial infections. f 10 2 0 0 0 0 4 NA 8 2 InChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) COC1=C(OC)C(NS(=O)(=O)C2=CC=C(N)C=C2)=NC=N1 15 PJSFRIWCGOHTNF-UHFFFAOYSA-N OFM 1792 C12H14N4O4S 310.33 2501 1.98 -3.05 122-11-2 116.43 0 sulfadimethoxine sulfa- " -INDIGO-08151712102D 21 22 0 0 0 0 0 0 0 0999 V2000 0.0000 -3.6235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.2120 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1259 -2.4955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3009 -2.4955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -4.8620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 M END " A sulfanilamide that is used as an anti-infective agent. f 10 2 0 0 0 0 4 NA 8 2 InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) COC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NC(OC)=N1 15 ZZORFUFYDOWNEF-UHFFFAOYSA-N 3318 4105 337376-15-5 icodextrin 1 A glucan that is structurally related to maltodextrin, with more than 85% of its molecules having molecular weights between 1640 and 45 000 Daltons (Da), and a weight-average molecular weight of about 20 000 Da; it is used in dialysis fluids as an alternative to glucose-based solutions, and to reduce adhesions after gynecological or abdominal surgery. It has also been used as a vehicle for drugs given via the peritoneal cavity. f NA 1 1793 C16H22O6 310.346 2719 2.69 -3.48 41826-92-0 82.06 0 trepibutone " -INDIGO-08151712102D 22 22 0 0 0 0 0 0 0 0999 V2000 0.7144 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 M END " f 6 8 2 0 0 2 10 NA 6 1 InChI=1S/C16H22O6/c1-4-20-13-10-15(22-6-3)14(21-5-2)9-11(13)12(17)7-8-16(18)19/h9-10H,4-8H2,1-3H3,(H,18,19) CCOC1=CC(OCC)=C(C=C1OCC)C(=O)CCC(O)=O 8 YPTFHLJNWSJXKG-UHFFFAOYSA-N 1794 C16H26N2O4 310.394 3079 0.48 -2.68 34919-98-7 79.82 0 cetamolol -olol " -INDIGO-08151712102D 22 22 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2866 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2866 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2866 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 20 22 1 0 0 0 0 M END " t 6 9 1 0 0 1 9 NA 6 3 InChI=1S/C16H26N2O4/c1-16(2,3)18-9-12(19)10-21-13-7-5-6-8-14(13)22-11-15(20)17-4/h5-8,12,18-19H,9-11H2,1-4H3,(H,17,20) CNC(=O)COC1=C(OCC(O)CNC(C)(C)C)C=CC=C1 8 UWCBNAVPISMFJZ-UHFFFAOYSA-N 1795 C22H18N2 310.4 370 4.74 -5.1 60628-96-8 17.82 0 bifonazole -conazole " -INDIGO-08151712102D 24 27 0 0 0 0 0 0 0 0999 V2000 -1.2508 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5364 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2508 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5364 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1802 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9673 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5384 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1802 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8926 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9673 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5384 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8926 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2508 -6.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6070 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6070 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3235 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3235 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0360 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0360 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9651 -3.2106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0509 -2.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8577 -2.2181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2706 -2.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7189 -3.5457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 1 20 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 20 21 1 0 0 0 0 20 24 1 0 0 0 0 M END " t 21 1 0 0 0 0 4 NA 2 0 InChI=1S/C22H18N2/c1-3-7-18(8-4-1)19-11-13-21(14-12-19)22(24-16-15-23-17-24)20-9-5-2-6-10-20/h1-17,22H C1=CN(C=N1)C(C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=CC=C1 23 OCAPBUJLXMYKEJ-UHFFFAOYSA-N 1797 C21H26O2 310.437 1714 4.27 -4.92 72-33-3 29.46 0 mestranol -estr- " -INDIGO-08151712102D 26 29 0 0 0 0 0 0 0 0999 V2000 1.4252 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -1.9781 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4252 -2.8095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1399 -1.5624 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7126 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -3.2252 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8525 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.8095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7126 -4.0566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5672 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -3.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -4.0566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -4.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1378 -3.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1378 -4.0566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8525 -4.4702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5672 -4.0566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -2.3999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.6347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -3.6347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 26 1 6 0 0 0 4 8 1 6 0 0 0 4 9 1 1 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 12 6 1 0 0 0 0 6 13 1 0 0 0 0 6 24 1 1 0 0 0 7 10 1 0 0 0 0 8 14 3 0 0 0 0 12 11 1 0 0 0 0 12 15 1 0 0 0 0 12 25 1 6 0 0 0 13 16 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 M END " The 3-methyl ether of ETHINYL ESTRADIOL. It must be demethylated to be biologically active. It is used as the estrogen component of many combination ORAL CONTRACEPTIVES. f 6 13 0 2 0 0 1 NA 2 1 InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/m1/s1 COC1=CC2=C(C=C1)[C@H]1CC[C@@]3(C)[C@@H](CC[C@@]3(O)C#C)[C@@H]1CC2 21 IMSSROKUHAOUJS-MJCUULBUSA-N OFM 1807 C17H26FNO3 311.397 453 2.96 -3.74 58930-32-8 58.56 0 butofilolol -olol " -INDIGO-08151712102D 22 22 0 0 0 0 0 0 0 0999 V2000 1.7830 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4995 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7830 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9284 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -5.2734 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 M END " f 6 10 1 0 1 1 9 NA 4 2 InChI=1S/C17H26FNO3/c1-5-6-15(21)14-9-12(18)7-8-16(14)22-11-13(20)10-19-17(2,3)4/h7-9,13,19-20H,5-6,10-11H2,1-4H3 CCCC(=O)C1=C(OCC(O)CNC(C)(C)C)C=CC(F)=C1 7 NMBNQRJDEPOXCP-UHFFFAOYSA-N 1798 C21H26O2 310.437 1291 3.04 -4.73 60282-87-3 37.3 0 gestodene 1 -gest- " -INDIGO-08151712102D 27 30 0 0 0 0 0 0 0 0999 V2000 1.0669 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -0.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -1.9781 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0669 -2.8095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7815 -1.5624 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3543 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -3.2252 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4941 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4941 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4941 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -2.8095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3543 -4.0566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2088 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -3.2252 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3583 -4.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -4.0566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7836 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7836 -4.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -3.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -4.0566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 -4.4702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -2.3999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -3.6347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -3.6347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -2.3999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 1 0 0 0 4 3 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 7 4 1 0 0 0 0 4 8 1 0 0 0 0 4 26 1 6 0 0 0 5 9 1 6 0 0 0 5 10 1 1 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 13 7 1 0 0 0 0 7 14 1 0 0 0 0 7 24 1 1 0 0 0 8 11 2 0 0 0 0 9 15 3 0 0 0 0 13 12 1 0 0 0 0 13 16 1 0 0 0 0 13 25 1 6 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 27 1 1 0 0 0 17 18 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 M END " synthetic steroid with progestational activity; RN given refers to (17alpha)-isomer f 0 14 5 2 0 1 1 NA 2 1 InChI=1S/C21H26O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,10,12-13,16-19,23H,3,5-9,11H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1 CC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1C=C[C@@]2(O)C#C 22 1 SIGSPDASOTUPFS-XUDSTZEESA-N 1800 C22H30O 310.481 818 5.5 -5.01 54024-22-5 20.23 1 desogestrel 36 -gest- " -INDIGO-08151712102D 27 30 0 0 1 0 0 0 0 0999 V2000 9.9000 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1855 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1855 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9000 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6145 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6145 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3289 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.3289 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0434 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0434 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0434 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3289 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7579 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.7579 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.5424 -3.9674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0274 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5425 -2.6326 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6145 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3289 -4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7579 -4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7579 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6145 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0434 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7975 -1.8480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3394 -2.4191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1363 -2.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0434 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 5 8 1 0 0 0 0 7 6 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 11 14 1 0 0 0 0 12 7 1 0 0 0 0 10 13 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 6 18 1 1 0 0 0 7 19 1 6 0 0 0 13 20 1 6 0 0 0 14 21 1 1 0 0 0 12 22 2 0 0 0 0 21 23 1 0 0 0 0 17 24 1 1 0 0 0 17 25 1 6 0 0 0 25 26 3 0 0 0 0 10 27 1 1 0 0 0 M END " A synthetic progestational hormone used often as the progestogenic component of combined oral contraceptive agents (ORAL CONTRACEPTIVES, COMBINED). f 0 16 4 2 0 0 1 NA 1 1 InChI=1S/C22H30O/c1-4-21-14-15(3)20-17-9-7-6-8-16(17)10-11-18(20)19(21)12-13-22(21,23)5-2/h2,8,17-20,23H,3-4,6-7,9-14H2,1H3/t17-,18-,19-,20+,21-,22-/m0/s1 CC[C@]12CC(=C)[C@H]3[C@@H](CCC4=CCCC[C@H]34)[C@@H]1CC[C@@]2(O)C#C 22 34 RPLCPCMSCLEKRS-BPIQYHPVSA-N OFP 1801 C13H18ClF3N2O 310.75 1623 2.77 -3.89 56341-08-3 58.28 0 mabuterol -buterol " -INDIGO-08151712102D 20 20 0 0 0 0 0 0 0 0999 V2000 -1.4269 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -4.4485 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0154 -4.7514 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6019 -4.0370 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.5620 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 11 8 1 0 0 0 0 8 12 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 M END " t 6 7 0 0 4 0 5 NA 3 3 InChI=1S/C13H18ClF3N2O/c1-12(2,3)19-6-10(20)7-4-8(13(15,16)17)11(18)9(14)5-7/h4-5,10,19-20H,6,18H2,1-3H3 CC(C)(C)NCC(O)C1=CC(Cl)=C(N)C(=C1)C(F)(F)F 6 JSJCTEKTBOKRST-UHFFFAOYSA-N 1802 C18H15ClN2O 310.78 740 4.5 -4.64 77175-51-0 27.05 0 croconazole -conazole " -INDIGO-08151712102D 22 24 0 0 0 0 0 0 0 0999 V2000 -0.8946 -2.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8946 -3.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1801 -2.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6091 -2.0123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5323 -2.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1801 -1.1873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4402 -2.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3429 -1.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5323 -3.2508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2488 -2.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5323 -0.7759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6797 -1.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9960 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2467 -3.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2488 -1.1873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2467 -4.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9632 -4.9008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5343 -4.9008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9632 -5.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5343 -5.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6777 -6.1373 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2467 -6.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 2 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 20 22 1 0 0 0 0 M END " f 15 1 2 0 1 0 5 NA 3 0 InChI=1S/C18H15ClN2O/c1-14(21-10-9-20-13-21)17-7-2-3-8-18(17)22-12-15-5-4-6-16(19)11-15/h2-11,13H,1,12H2 ClC1=CC=CC(COC2=C(C=CC=C2)C(=C)N2C=CN=C2)=C1 18 WHPAGCJNPTUGGD-UHFFFAOYSA-N 1803 C16H23ClN2O2 310.82 123 4.08 -3.53 5486-77-1 41.57 0 alloclamide " -INDIGO-08151712102D 21 21 0 0 0 0 0 0 0 0999 V2000 -0.3603 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -2.3869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0747 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0747 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7830 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5036 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5036 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -3.6234 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9284 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 M END " f 6 7 3 0 1 1 9 NA 4 1 InChI=1S/C16H23ClN2O2/c1-4-11-21-15-12-13(17)7-8-14(15)16(20)18-9-10-19(5-2)6-3/h4,7-8,12H,1,5-6,9-11H2,2-3H3,(H,18,20) CCN(CC)CCNC(=O)C1=C(OCC=C)C=C(Cl)C=C1 9 UHWFVIPXDFZTFA-UHFFFAOYSA-N 1804 C19H19ClN2 310.83 814 3.83 -4.9 100643-71-8 24.92 0 desloratadine 19 -tadine " -INDIGO-08151712102D 22 25 0 0 0 0 0 0 0 0999 V2000 2.4935 -1.0973 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7790 -1.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0666 -1.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7790 -2.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -1.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0666 -2.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -2.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0573 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -2.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7738 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -2.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -3.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7831 -2.7555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0748 -3.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -3.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7831 -1.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4955 -2.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0748 -4.8191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -4.8191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4955 -1.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -5.2305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 22 1 0 0 0 0 M END " major metabolite of loratadine f 11 6 2 0 1 0 0 NA 2 1 InChI=1S/C19H19ClN2/c20-16-5-6-17-15(12-16)4-3-14-2-1-9-22-19(14)18(17)13-7-10-21-11-8-13/h1-2,5-6,9,12,21H,3-4,7-8,10-11H2 ClC1=CC=C2C(CCC3=C(N=CC=C3)C2=C2CCNCC2)=C1 21 16 JAUOIFJMECXRGI-UHFFFAOYSA-N OFP 1817 C11H6ClN3O6 311.63 3325 -2.24 -3.94 53882-12-5 156.59 0 lodoxamide 1 " -INDIGO-08151712102D 21 21 0 0 0 0 0 0 0 0999 V2000 0.6592 -4.0370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3675 -4.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6592 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0799 -4.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3675 -5.2858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3736 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7882 -4.4731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0799 -3.2222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7718 -3.2120 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3736 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7718 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6592 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0881 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4862 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2007 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4862 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9152 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2007 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8026 -1.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 15 21 3 0 0 0 0 M END " f 6 0 4 1 1 4 4 NA 9 4 InChI=1S/C11H6ClN3O6/c12-7-5(14-8(16)10(18)19)1-4(3-13)2-6(7)15-9(17)11(20)21/h1-2H,(H,14,16)(H,15,17)(H,18,19)(H,20,21) OC(=O)C(=O)NC1=CC(=CC(NC(=O)C(O)=O)=C1Cl)C#N 13 1 RVGLGHVJXCETIO-UHFFFAOYSA-N OFP 1806 C19H21NO3 311.381 1877 1.18 -2.36 62-67-9 52.93 0 nalorphine -orphine " -INDIGO-08151712102D 26 30 0 0 0 0 0 0 0 0999 V2000 1.5985 -4.7136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1969 -3.9902 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3709 -3.9902 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6108 -3.2831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0410 -3.2831 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4816 -4.5599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1969 -2.5740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8669 -3.2831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3709 -2.5740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4529 -2.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2809 -3.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2809 -2.5740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0410 -1.8670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4570 -1.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1068 -3.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8669 -1.8670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1068 -2.5740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3689 -1.1497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5187 -4.7054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5187 -3.2831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0862 -0.7378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8014 -1.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 -0.7378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7849 -1.8609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3709 -4.8161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7952 -1.3834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 3 25 1 1 0 0 0 4 7 2 0 0 0 0 5 8 1 6 0 0 0 9 5 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 9 7 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 13 9 1 0 0 0 0 9 24 1 1 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 13 16 1 0 0 0 0 13 18 1 0 0 0 0 13 26 1 6 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 M END " A narcotic antagonist with some agonist properties. It is an antagonist at mu opioid receptors and an agonist at kappa opioid receptors. Given alone it produces a broad spectrum of unpleasant effects and it is considered to be clinically obsolete. f 6 9 4 0 0 0 2 NA 4 2 InChI=1S/C19H21NO3/c1-2-8-20-9-7-19-12-4-6-15(22)18(19)23-17-14(21)5-3-11(16(17)19)10-13(12)20/h2-6,12-13,15,18,21-22H,1,7-10H2/t12-,13+,15-,18-,19-/m0/s1 O[C@H]1C=C[C@H]2[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC=C)[C@H]1O5 23 UIQMVEYFGZJHCZ-SSTWWWIQSA-N 1808 C14H21N3O3S 311.4 2694 1.34 -3.01 1156-19-0 78.51 0 tolazamide gli- " -INDIGO-08151712102D 21 22 0 0 0 0 0 0 0 0999 V2000 0.9268 -1.8986 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2128 -2.3098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3401 -1.1846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5156 -1.1846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6408 -2.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5012 -1.8986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6408 -3.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3569 -1.8986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2153 -2.3098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5012 -1.0741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3569 -3.5476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0709 -2.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9293 -1.8986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0709 -3.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1114 -1.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4449 -2.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7850 -3.5476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8561 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2694 -2.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5988 -1.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7850 -1.8986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 11 14 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 21 1 0 0 0 0 M END " A sulphonylurea hypoglycemic agent with actions and uses similar to those of CHLORPROPAMIDE. f 6 7 1 0 0 1 2 NA 6 2 InChI=1S/C14H21N3O3S/c1-12-6-8-13(9-7-12)21(19,20)16-14(18)15-17-10-4-2-3-5-11-17/h6-9H,2-5,10-11H2,1H3,(H2,15,16,18) CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1 16 OUDSBRTVNLOZBN-UHFFFAOYSA-N OFM 1809 C14H21N3O3S 311.4 1717 1.91 -3.14 565-33-3 101.29 0 metahexamide gli- " -INDIGO-08151712102D 21 22 0 0 0 0 0 0 0 0999 V2000 -0.3583 -3.2120 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.6235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7718 -2.4975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0532 -2.4975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -5.6870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 20 21 1 0 0 0 0 M END " major descriptor (64-83); on-line search SULFONYLUREA COMPOUNDS (64-83); Index Medicus search METAHEXAMIDE (64-83); RN given refers to parent cpd; structure f 6 7 1 0 0 1 2 NA 6 3 InChI=1S/C14H21N3O3S/c1-10-7-8-12(9-13(10)15)21(19,20)17-14(18)16-11-5-3-2-4-6-11/h7-9,11H,2-6,15H2,1H3,(H2,16,17,18) CC1=C(N)C=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1 16 XXYTXQGCRQLRHA-UHFFFAOYSA-N 1810 C20H25NO2 311.425 3243 4.13 -4.45 17692-39-6 21.7 0 fomocaine -caine " -INDIGO-08151712102D 23 25 0 0 0 0 0 0 0 0999 V2000 1.7872 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9326 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9326 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 23 1 0 0 0 0 M END " a basic ether with local anesthetic action & relative low toxicity & systemic effects; minor descriptor (77-86); on-line & INDEX MEDICUS search PHENYL ETHERS (77-86); RN given refers to parent cpd f 12 8 0 0 0 0 7 NA 3 0 InChI=1S/C20H25NO2/c1-2-6-20(7-3-1)23-17-19-10-8-18(9-11-19)5-4-12-21-13-15-22-16-14-21/h1-3,6-11H,4-5,12-17H2 C(CN1CCOCC1)CC1=CC=C(COC2=CC=CC=C2)C=C1 16 CVHGCWVMTZWGAY-UHFFFAOYSA-N 1812 C20H25NO2 311.425 871 2.16 -3.61 65928-58-7 61.09 0 dienogest 3 -gest- " Mrv2001 01192113570D 0 0 0 0 0 999 V3000 M V30 BEGIN CTAB M V30 COUNTS 25 28 0 0 0 M V30 BEGIN ATOM M V30 1 C 1.3298 -2.1514 0 0 M V30 2 C 1.3298 -3.6914 0 0 CFG=2 M V30 3 C 1.3298 -5.2429 0 0 CFG=2 M V30 4 C 2.6596 -2.9157 0 0 CFG=1 M V30 5 C -0.0038 -2.9157 0 0 M V30 6 C -0.0038 -6.0187 0 0 CFG=1 M V30 7 C 3.9895 -5.2429 0 0 M V30 8 C 3.9933 -2.1438 0 0 M V30 9 O 2.6596 -1.3757 0 0 M V30 10 C 3.9895 -3.6914 0 0 M V30 11 C -1.3337 -3.6914 0 0 M V30 12 C -1.3337 -5.2429 0 0 M V30 13 C -0.0038 -7.5701 0 0 M V30 14 C 5.3231 -2.9157 0 0 M V30 15 C -2.6635 -6.0187 0 0 M V30 16 C -1.3337 -8.3459 0 0 M V30 17 C -2.6635 -7.5701 0 0 M V30 18 C -3.9933 -5.2429 0 0 M V30 19 C -3.9933 -8.3459 0 0 M V30 20 C -5.3231 -6.0187 0 0 M V30 21 C -5.3231 -7.5701 0 0 M V30 22 O -6.6568 -8.342 0 0 M V30 23 H -0.0038 -4.4787 0 0 M V30 24 H 1.3298 -6.7829 0 0 M V30 25 N 6.655 -3.6888 0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 2 1 CFG=1 M V30 2 1 3 2 M V30 3 1 2 4 M V30 4 1 2 5 M V30 5 1 6 3 M V30 6 1 3 7 M V30 7 1 3 24 CFG=3 M V30 8 1 4 8 CFG=3 M V30 9 1 4 9 CFG=1 M V30 10 1 4 10 M V30 11 1 5 11 M V30 12 1 6 12 M V30 13 1 6 13 M V30 14 1 6 23 CFG=1 M V30 15 1 7 10 M V30 16 1 8 14 M V30 17 1 11 12 M V30 18 2 12 15 M V30 19 1 13 16 M V30 20 1 15 17 M V30 21 1 15 18 M V30 22 1 16 17 M V30 23 2 17 19 M V30 24 1 18 20 M V30 25 1 19 21 M V30 26 1 20 21 M V30 27 2 21 22 M V30 28 3 14 25 M V30 END BOND M V30 END CTAB M END " f 0 14 5 1 0 1 1 NA 3 1 InChI=1S/C20H25NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h12,17-18,23H,2-10H2,1H3/t17-,18+,19+,20-/m1/s1 C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)CC#N 22 3 AZFLJNIPTRTECV-FUMNGEBKSA-N OFP 1813 C20H25NO2 311.425 94 4.53 -4.39 64-95-9 29.54 0 adiphenine " -INDIGO-08151712102D 23 24 0 0 0 0 0 0 0 0999 V2000 -1.0727 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5017 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5017 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 M END " f 12 7 1 0 0 1 9 NA 3 0 InChI=1S/C20H25NO2/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3 CCN(CC)CCOC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1 14 JGOAIQNSOGZNBX-UHFFFAOYSA-N 1814 C20H27N2O 311.448 149 -1.34 -6.58 14007-49-9 43.09 0 ambutonium " -INDIGO-08151712102D 23 24 0 0 0 0 0 0 0 0999 V2000 0.0000 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -1.2999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -1.2999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1351 -1.9857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1351 -2.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 2 0 0 0 0 15 21 1 0 0 0 0 16 22 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 M CHG 1 13 1 M END " f 12 7 1 0 0 1 7 NA 3 1 InChI=1S/C20H26N2O/c1-4-22(2,3)16-15-20(19(21)23,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14H,4,15-16H2,1-3H3,(H-,21,23)/p+1 CC[N+](C)(C)CCC(C(N)=O)(C1=CC=CC=C1)C1=CC=CC=C1 13 KFZMXOLSYABOSE-UHFFFAOYSA-O 1815 C21H29NO 311.469 3730 3.64 -4.39 545-90-4 23.47 0 dimepheptanol " -INDIGO-08151712102D 23 24 0 0 0 0 0 0 0 0999 V2000 0.0000 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1996 -2.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1996 -1.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9141 -2.9315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9141 -1.2815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 2 0 0 0 0 11 18 1 0 0 0 0 12 19 2 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 16 22 2 0 0 0 0 17 22 1 0 0 0 0 18 23 2 0 0 0 0 19 23 1 0 0 0 0 M END " f 12 9 0 0 0 0 7 NA 2 1 InChI=1S/C21H29NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17,20,23H,5,16H2,1-4H3 CCC(O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1 12 QIRAYNIFEOXSPW-UHFFFAOYSA-N 1816 C21H29NO 311.469 374 4.94 -4.86 514-65-8 23.47 0 biperiden " -INDIGO-08151712102D 24 27 0 0 0 0 0 0 0 0999 V2000 -0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8527 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -4.0359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 1 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 12 14 1 0 0 0 0 13 19 2 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 21 23 1 0 0 0 0 22 23 1 0 0 0 0 4 24 1 0 0 0 0 M END " A muscarinic antagonist that has effects in both the central and peripheral nervous systems. It has been used in the treatment of arteriosclerotic, idiopathic, and postencephalitic parkinsonism. It has also been used to alleviate extrapyramidal symptoms induced by phenothiazine derivatives and reserpine. t 6 13 2 0 0 0 5 NA 2 1 InChI=1S/C21H29NO/c23-21(19-7-3-1-4-8-19,11-14-22-12-5-2-6-13-22)20-16-17-9-10-18(20)15-17/h1,3-4,7-10,17-18,20,23H,2,5-6,11-16H2 OC(CCN1CCCCC1)(C1CC2CC1C=C2)C1=CC=CC=C1 18 YSXKPIUOCJLQIE-UHFFFAOYSA-N OFM 1818 C20H22ClN 311.85 2334 5.72 -5.26 91-82-7 3.24 1 pyrrobutamine " -INDIGO-08151712102D 22 24 0 0 0 0 0 0 0 0999 V2000 -0.7145 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7759 -4.9541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1126 -4.9541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0420 -5.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8752 -5.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.6234 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 4 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 M END " f 12 6 2 0 1 0 5 NA 1 0 InChI=1S/C20H22ClN/c21-20-10-8-17(9-11-20)16-19(18-6-2-1-3-7-18)12-15-22-13-4-5-14-22/h1-3,6-12H,4-5,13-16H2 ClC1=CC=C(CC(=CCN2CCCC2)C2=CC=CC=C2)C=C1 17 WDYYVNNRTDZKAZ-UHFFFAOYSA-N 1819 C17H20N4O2 312.373 3493 1.49 -3.73 104-32-5 118.2 0 propamidine " -INDIGO-08151712102D 23 24 0 0 0 0 0 0 0 0999 V2000 -1.4310 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0032 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2847 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2847 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 M END " f 12 3 2 0 0 2 8 NA 6 4 InChI=1S/C17H20N4O2/c18-16(19)12-2-6-14(7-3-12)22-10-1-11-23-15-8-4-13(5-9-15)17(20)21/h2-9H,1,10-11H2,(H3,18,19)(H3,20,21) NC(=N)C1=CC=C(OCCCOC2=CC=C(C=C2)C(N)=N)C=C1 14 WTFXJFJYEJZMFO-UHFFFAOYSA-N 1820 C17H28O5 312.406 246 3.44 -3.05 75887-54-6 46.15 0 artemotil arte- " -INDIGO-08151712102D 25 28 0 0 0 0 0 0 0 0999 V2000 -0.0601 -5.3072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0601 -4.5507 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6552 -4.1377 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7753 -4.1395 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6533 -3.3079 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3686 -4.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4305 -4.5169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7753 -3.3116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0619 -2.8967 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3667 -2.8967 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3492 -2.5475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0838 -4.1339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0857 -4.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0619 -2.0707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3667 -2.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0838 -3.3079 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8129 -1.9806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7409 -4.5169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2516 -1.3085 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0795 -1.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7390 -2.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1596 -0.6758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0619 -3.6533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3667 -3.6533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6552 -4.8942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 3 25 1 6 0 0 0 4 7 1 1 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 10 5 1 0 0 0 0 5 11 1 6 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 9 8 1 0 0 0 0 9 14 1 0 0 0 0 9 23 1 1 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 24 1 6 0 0 0 11 17 1 0 0 0 0 16 12 1 0 0 0 0 13 18 1 0 0 0 0 19 14 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 6 0 0 0 19 17 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 6 0 0 0 M END " f 0 17 0 0 0 0 2 NA 5 0 InChI=1S/C17H28O5/c1-5-18-14-11(3)13-7-6-10(2)12-8-9-16(4)20-15(19-14)17(12,13)22-21-16/h10-15H,5-9H2,1-4H3/t10-,11-,12+,13+,14+,15-,16-,17-/m1/s1 CCO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3 19 NLYNIRQVMRLPIQ-XQLAAWPRSA-N 1821 C20H24O3 312.409 1410 5.43 -5.76 66332-77-2 35.53 1 ibuprofen guaiacol ester -profen " -INDIGO-08151712102D 23 24 0 0 0 0 0 0 0 0999 V2000 -1.7872 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 2 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 M END " t 12 7 1 0 0 1 7 NA 3 0 InChI=1S/C20H24O3/c1-14(2)13-16-9-11-17(12-10-16)15(3)20(21)23-19-8-6-5-7-18(19)22-4/h5-12,14-15H,13H2,1-4H3 COC1=C(OC(=O)C(C)C2=CC=C(CC(C)C)C=C2)C=CC=C1 14 FVRWRGBTEHAPDI-UHFFFAOYSA-N OFP 1823 C16H28N2O4 312.41 2001 2.13 -2.66 196618-13-0 90.65 0 oseltamivir 85 -amivir " -INDIGO-08151712102D 22 22 0 0 0 0 0 0 0 0999 V2000 -0.2661 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9806 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2661 -3.2120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6950 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9806 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9826 -2.7985 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4463 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4095 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6950 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6971 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9826 -1.9735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4463 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5937 -2.6941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6971 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2661 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1607 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3082 -3.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5937 -1.8690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8752 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1607 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5896 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3062 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 1 1 1 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 6 0 0 0 11 6 1 0 0 0 0 7 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 1 0 0 0 11 15 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 2 0 0 0 0 16 19 1 0 0 0 0 16 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 M END " Oseltamivir phosphate is an ethyl ester prodrug requiring ester hydrolysis for conversion to the active form, oseltamivir carboxylate. Oseltamivir carboxylate is an inhibitor of influenza virus neuraminidase affecting release of viral particles. The median IC50 values of oseltamivir against influenza A/H1N1, influenza A/H3N2, and influenza B clinical isolates were 2.5 nM (range 0.93-4.16 nM, N=74), 0.96 nM (range 0.13 - 7.95 nM, N=774), and 60 nM (20-285 nM, N=256), respectively, in a neuraminidase assay with a fluorescently labeled MUNANA substrate. Although oseltamivir was suggested as a potential treatment and included in various antiviral regimens used during the early stages of the COVID-19 pandemic, the drug does not appear to have in vitro activity against SARS-CoV-2 and there are no data to support the use of oseltamivir or other neuraminidase inhibitors in the treatment of COVID-19. f 0 12 4 0 0 2 8 NA 6 2 InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1 CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1 9 53 VSZGPKBBMSAYNT-RRFJBIMHSA-N OFP 1824 C19H24N2O2 312.413 2241 3.36 -2.91 55268-74-1 40.62 0 praziquantel 3 -antel " -INDIGO-08151712102D 24 27 0 0 0 0 0 0 0 0999 V2000 2.1454 -4.8619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -4.8619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -6.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -6.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -4.0359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 10 12 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 22 23 1 0 0 0 0 5 24 1 0 0 0 0 M END " An anthelmintic used in most schistosome and many cestode infestations. t 6 11 2 0 0 2 1 NA 4 0 InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2 O=C(C1CCCCC1)N1CC2N(CCC3=C2C=CC=C3)C(=O)C1 23 3 FSVJFNAIGNNGKK-UHFFFAOYSA-N OFP 1825 C18H24N4O 312.417 1329 1.84 -2.86 109889-09-0 50.16 0 granisetron 30 -setron " -INDIGO-08151712102D 26 29 0 0 0 0 0 0 0 0999 V2000 4.3588 -3.3266 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8271 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3971 -4.2066 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3971 -5.2081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3971 -2.3870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9096 -4.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4299 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4299 -4.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3971 -3.2969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0830 -3.7276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0830 -2.9003 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8002 -3.2969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2221 -3.2969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3971 -1.5620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9083 -3.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5069 -2.8712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8155 -4.1217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2667 -3.1928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8073 -2.5695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3816 -1.8628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5780 -2.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6220 -1.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0587 -0.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2550 -0.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0147 -1.4465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6292 -2.6406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 1 6 1 0 0 0 0 1 2 1 0 0 0 0 3 6 1 0 0 0 0 2 5 1 0 0 0 0 3 8 1 6 0 0 0 3 9 1 1 0 0 0 5 7 1 6 0 0 0 5 9 1 1 0 0 0 1 10 1 1 0 0 0 1 11 1 6 0 0 0 11 12 1 0 0 0 0 9 13 1 0 0 0 0 5 14 1 0 0 0 0 7 15 1 0 0 0 0 15 8 1 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 16 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 21 1 0 0 0 0 19 26 1 0 0 0 0 M END " A serotonin receptor (5HT-3 selective) antagonist that has been used as an antiemetic for cancer chemotherapy patients. f 7 10 1 0 0 1 2 NA 5 1 InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)/t12-,13+,14- CN1N=C(C(=O)N[C@@H]2C[C@@H]3CCC[C@H](C2)N3C)C2=C1C=CC=C2 22 22 MFWNKCLOYSRHCJ-BTTYYORXSA-N OFP 1826 C12H16N4O2S2 312.41 3268 1.9 -3.03 535-65-9 97.97 0 glybuthiazol gly- " -INDIGO-08151712102D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.1658 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5486 -2.3870 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8823 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9601 -3.1015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1351 -3.1015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2631 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1485 -3.1588 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5354 -1.8814 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2631 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9776 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9796 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2171 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9776 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6920 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6941 -3.5703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6920 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4085 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6941 -4.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4085 -3.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4065 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 13 16 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 M END " f 8 4 0 0 0 0 3 NA 6 2 InChI=1S/C12H16N4O2S2/c1-12(2,3)10-14-15-11(19-10)16-20(17,18)9-6-4-8(13)5-7-9/h4-7H,13H2,1-3H3,(H,15,16) CC(C)(C)C1=NN=C(NS(=O)(=O)C2=CC=C(N)C=C2)S1 14 DVQVBLBKEXITIK-UHFFFAOYSA-N 1827 C17H20N4S 312.44 1982 2.86 -3.52 132539-06-1 30.87 0 olanzapine 290 -apine " -INDIGO-08151712102D 22 25 0 0 0 0 0 0 0 0999 V2000 1.6378 3.9359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0040 3.1966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8274 3.1442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1936 2.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7365 1.7181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9132 1.7706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5470 2.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1028 0.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9277 0.9881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4493 0.3489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2349 0.6008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8459 0.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6713 -0.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8857 -1.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2747 -0.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5354 -0.8237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7882 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5956 0.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7732 0.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4574 -0.3693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6552 -0.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0847 -0.9051 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 8 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 17 22 1 0 0 0 0 M END " The mechanism of action of olanzapine, as with other drugs having efficacy in schizophrenia, is unknown. However, it has been proposed that this drug’s efficacy in schizophrenia is mediated through a combination of dopamine and serotonin type 2 (5HT2) antagonism. The mechanism of action of olanzapine in the treatment of acute manic or mixed episodes associated with bipolar I disorder is unknown. f 10 6 1 0 0 1 0 NA 4 1 InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3 CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2 21 117 KVWDHTXUZHCGIO-UHFFFAOYSA-N OFP 1829 C21H28O2 312.453 2655 2.97 -4.64 5630-53-5 37.3 0 tibolone -bolone " -INDIGO-08151712102D 26 29 0 0 0 0 0 0 0 0999 V2000 1.0689 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -4.0566 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3543 -3.2252 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3583 -4.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -2.8095 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3583 -2.8095 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0710 -4.0566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -1.9781 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4941 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -3.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7836 -4.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -1.5624 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3543 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4941 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7836 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -4.0566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4941 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -3.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 -4.4702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2088 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -2.3999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -3.6347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -3.6347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 3 24 1 1 0 0 0 4 7 1 0 0 0 0 8 5 1 0 0 0 0 5 9 1 0 0 0 0 5 26 1 6 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 25 1 6 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 1 0 0 0 14 8 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 15 1 0 0 0 0 12 18 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 6 0 0 0 14 20 1 1 0 0 0 17 21 1 0 0 0 0 18 21 1 0 0 0 0 18 22 2 0 0 0 0 19 23 3 0 0 0 0 M END " used in prevention of postmenopausal osteoporosis f 0 16 3 2 0 1 0 NA 2 1 InChI=1S/C21H28O2/c1-4-21(23)10-8-18-19-13(2)11-14-12-15(22)5-6-16(14)17(19)7-9-20(18,21)3/h1,13,17-19,23H,5-12H2,2-3H3/t13-,17-,18+,19-,20+,21+/m1/s1 C[C@@H]1CC2=C(CCC(=O)C2)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]3(O)C#C)[C@H]12 21 WZDGZWOAQTVYBX-XOINTXKNSA-N 1830 C21H28O2 312.453 1572 3.32 -4.73 797-63-7 37.3 0 levonorgestrel 165 -gest- " -INDIGO-08151712102D 27 30 0 0 0 0 0 0 0 0999 V2000 1.9446 -2.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2302 -2.7402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2302 -3.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9446 -3.9777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6591 -3.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6591 -2.7402 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3736 -2.3277 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3736 -3.9777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0880 -3.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0880 -2.7402 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0880 -1.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3736 -1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8025 -2.3277 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8025 -1.5026 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5871 -2.5826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0720 -1.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5871 -1.2478 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5157 -3.9777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6591 -1.9152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0880 -1.9152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8025 -0.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0880 -0.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3736 -3.1527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8025 -3.1527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8421 -0.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0556 0.3337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3840 -1.0342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 5 8 1 0 0 0 0 7 6 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 11 14 1 0 0 0 0 10 13 1 0 0 0 0 12 7 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 3 18 2 0 0 0 0 6 19 1 1 0 0 0 10 20 1 1 0 0 0 14 21 1 1 0 0 0 21 22 1 0 0 0 0 7 23 1 6 0 0 0 13 24 1 6 0 0 0 17 25 1 6 0 0 0 25 26 3 0 0 0 0 17 27 1 1 0 0 0 M END " A synthetic progestational hormone with actions similar to those of PROGESTERONE and about twice as potent as its racemic or (+-)-isomer (NORGESTREL). It is used for contraception, control of menstrual disorders, and treatment of endometriosis. f 0 16 3 2 0 1 1 NA 2 1 InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1 CC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#C 22 162 WWYNJERNGUHSAO-XUDSTZEESA-N OFP 1831 C21H28O2 312.453 1084 3.31 -4.54 434-03-7 37.3 0 ethisterone -gest- " -INDIGO-08151712102D 26 29 0 0 0 0 0 0 0 0999 V2000 1.0669 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -1.9781 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0669 -2.8095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7815 -1.5624 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3543 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -3.2252 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4941 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4941 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4941 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -2.8095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3543 -4.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2088 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -3.2252 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3584 -4.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -2.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -4.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7836 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7836 -4.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -3.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -4.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 -4.4702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -2.3999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -3.6347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -3.6347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 26 1 6 0 0 0 4 8 1 6 0 0 0 4 9 1 1 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 12 6 1 0 0 0 0 6 13 1 0 0 0 0 6 24 1 1 0 0 0 7 10 1 0 0 0 0 8 14 3 0 0 0 0 12 11 1 0 0 0 0 15 12 1 0 0 0 0 12 25 1 6 0 0 0 13 16 1 0 0 0 0 15 17 1 1 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 M END " 17 alpha-Hydroxypregn-4-en-20-yn-3-one. A synthetic steroid hormone with progestational effects. f 0 16 3 2 0 1 0 NA 2 1 InChI=1S/C21H28O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,13,16-18,23H,5-12H2,2-3H3/t16-,17+,18+,19+,20+,21+/m1/s1 C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@]2(O)C#C 22 CHNXZKVNWQUJIB-CEGNMAFCSA-N 1832 C21H28O2 312.453 975 3.54 -4.81 152-62-5 34.14 0 dydrogesterone -gest- " -INDIGO-08151712102D 26 29 0 0 0 0 0 0 0 0999 V2000 -0.7124 -2.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -3.6378 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -3.2222 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7124 -4.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -3.6378 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -4.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -3.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -3.2222 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7124 -4.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -4.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -2.3890 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8496 -3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8537 -4.8804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -1.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -1.9735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8496 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -2.8128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -4.0472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 25 1 1 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 24 1 1 0 0 0 7 13 1 0 0 0 0 8 12 2 0 0 0 0 9 14 1 0 0 0 0 10 14 1 0 0 0 0 15 11 1 0 0 0 0 11 16 1 0 0 0 0 11 26 1 6 0 0 0 15 13 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 1 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 1 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 M END " A synthetic progestational hormone with no androgenic or estrogenic properties. Unlike many other progestational compounds, dydrogesterone produces no increase in temperature and does not inhibit OVULATION. f 0 15 6 0 0 2 1 NA 2 0 InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4-5,12,16-19H,6-11H2,1-3H3/t16-,17+,18-,19+,20+,21+/m0/s1 CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C 22 JGMOKGBVKVMRFX-HQZYFCCVSA-N OFM 1833 C21H28O2 312.453 803 3.54 -4.45 10116-22-0 34.14 0 demegestone -gest- " -INDIGO-08151712102D 25 28 0 0 0 0 0 0 0 0999 V2000 1.4252 -1.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -2.3897 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4252 -3.2231 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1378 -1.9740 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7126 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -3.6388 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8505 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8505 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4273 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4273 -4.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1399 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1399 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8546 -4.8818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -2.8136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -4.0484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 25 1 6 0 0 0 4 8 1 1 0 0 0 4 9 1 6 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 24 1 1 0 0 0 7 10 1 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 11 12 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 M END " a norprogesterone derivative that acts like PROGESTERONE in increasing SEX HORMONE-BINDING GLOBULIN; structure f 0 15 6 0 0 2 1 NA 2 0 InChI=1S/C21H28O2/c1-13(22)20(2)11-9-19-18-6-4-14-12-15(23)5-7-16(14)17(18)8-10-21(19,20)3/h12,18-19H,4-11H2,1-3H3/t18-,19+,20-,21+/m1/s1 CC(=O)[C@@]1(C)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3CC[C@]12C 22 JWAHBTQSSMYISL-MHTWAQMVSA-N 1834 C19H24N2S 312.48 1086 5.66 -4.78 522-00-9 6.48 1 profenamine " -INDIGO-08151712102D 22 24 0 0 0 0 0 0 0 0999 V2000 -3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 3 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 9 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 M END " t 12 7 0 0 0 0 5 NA 2 0 InChI=1S/C19H24N2S/c1-4-20(5-2)15(3)14-21-16-10-6-8-12-18(16)22-19-13-9-7-11-17(19)21/h6-13,15H,4-5,14H2,1-3H3 CCN(CC)C(C)CN1C2=CC=CC=C2SC2=C1C=CC=C2 16 CDOZDBSBBXSXLB-UHFFFAOYSA-N OFM 1835 C17H13ClN2O2 312.75 1597 4.01 -4.52 53808-88-1 55.12 0 lonazolac -ac " -INDIGO-08151712102D 22 24 0 0 0 0 0 0 0 0999 V2000 0.7656 -3.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7656 -4.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0430 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4780 -4.7944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0512 -4.7944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3112 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7882 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3439 -1.8813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0256 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7401 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4545 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7401 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4545 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4545 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4545 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1690 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1690 -0.7370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1690 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 20 22 1 0 0 0 0 M END " f 15 1 1 0 1 1 4 NA 4 1 InChI=1S/C17H13ClN2O2/c18-14-8-6-12(7-9-14)17-13(10-16(21)22)11-20(19-17)15-4-2-1-3-5-15/h1-9,11H,10H2,(H,21,22) OC(=O)CC1=CN(N=C1C1=CC=C(Cl)C=C1)C1=CC=CC=C1 18 XVUQHFRQHBLHQD-UHFFFAOYSA-N 4854 5074 142583-61-7 policosanol aliphatic primary fatty alcohols 24-34 carbons long extracted from sugarcane (SACCHARUM) and SORGHUM, including 1-octacosanol (C28, 63%), 1-triacontanol (C30, 12.6%), hexacosanol (6.2%), 1-tetracosanol, 1-heptacosanol, 1-nonacosanol, 1-dotriacontanol, 1-tetratriacontanol f NA 1836 C16H12FN3O3 313.288 1202 1.78 -4.56 1622-62-4 78.49 0 flunitrazepam -azepam " -INDIGO-08151712102D 23 25 0 0 0 0 0 0 0 0999 V2000 -1.0727 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5036 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6469 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4739 -3.5600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0676 -3.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0819 -4.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7759 -3.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7912 -3.1976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6326 -5.2079 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8045 -5.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4965 -3.9469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5036 -2.7861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8502 -4.0401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5108 -4.7719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 14 2 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 17 22 2 0 0 0 0 19 23 2 0 0 0 0 20 23 1 0 0 0 0 M CHG 2 17 1 21 -1 M END " A benzodiazepine with pharmacologic actions similar to those of DIAZEPAM that can cause ANTEROGRADE AMNESIA. Some reports indicate that it is used as a date rape drug and suggest that it may precipitate violent behavior. The United States Government has banned the importation of this drug. f 12 2 2 0 1 2 2 NA 6 0 InChI=1S/C16H12FN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3 CN1C2=CC=C(C=C2C(=NCC1=O)C1=C(F)C=CC=C1)[N+]([O-])=O 20 PPTYJKAXVCCBDU-UHFFFAOYSA-N 1837 C16H12FN3O3 313.288 1186 3.25 -4.04 31430-15-6 84.08 0 flubendazole 1 -bendazole " -INDIGO-08151712102D 23 25 0 0 0 0 0 0 0 0999 V2000 -1.7872 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2141 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2141 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9306 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9306 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -3.2120 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9306 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 M END " the p-fluoro analog of mebendazole f 13 1 2 0 1 2 4 NA 6 2 InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22) COC(=O)NC1=NC2=C(N1)C=CC(=C2)C(=O)C1=CC=C(F)C=C1 20 1 CPEUVMUXAHMANV-UHFFFAOYSA-N 1838 C17H15NO5 313.309 310 2.15 -4.35 5003-48-5 81.7 0 benorilate " -INDIGO-08151712102D 23 24 0 0 0 0 0 0 0 0999 V2000 -1.7872 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 -4.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 -5.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4955 -6.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0666 -6.1108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 M END " f 12 2 3 0 0 3 6 NA 6 1 InChI=1S/C17H15NO5/c1-11(19)18-13-7-9-14(10-8-13)23-17(21)15-5-3-4-6-16(15)22-12(2)20/h3-10H,1-2H3,(H,18,19) CC(=O)NC1=CC=C(OC(=O)C2=C(OC(C)=O)C=CC=C2)C=C1 18 FEJKLNWAOXSSNR-UHFFFAOYSA-N 1839 C19H23NO3 313.397 3207 1.51 -2.57 76-58-4 41.93 0 ethylmorphine -orphine " -INDIGO-08151712102D 26 30 0 0 0 0 0 0 0 0999 V2000 2.9270 -4.7275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5261 -4.0020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6978 -4.0020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9393 -3.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2826 -3.2928 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8407 -4.5734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5261 -2.5816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 -3.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6978 -2.5816 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8715 -2.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0411 -4.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0411 -2.5816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2826 -1.8725 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8674 -1.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7872 -4.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 -1.8725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7872 -2.5816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6957 -1.1531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5046 -4.4171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2024 -3.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4131 -0.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2219 -4.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9393 -4.4171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1109 -1.8663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6978 -4.8303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1233 -1.3874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 3 25 1 1 0 0 0 4 7 2 0 0 0 0 5 8 1 6 0 0 0 9 5 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 9 7 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 13 9 1 0 0 0 0 9 24 1 1 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 13 16 1 0 0 0 0 13 18 1 0 0 0 0 13 26 1 6 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 M END " A narcotic analgesic and antitussive. It is metabolized in the liver by ETHYLMORPHINE-N-DEMETHYLASE and used as an indicator of liver function. f 6 11 2 0 0 0 2 NA 4 1 InChI=1S/C19H23NO3/c1-3-22-15-7-4-11-10-13-12-5-6-14(21)18-19(12,8-9-20(13)2)16(11)17(15)23-18/h4-7,12-14,18,21H,3,8-10H2,1-2H3/t12-,13+,14-,18-,19-/m0/s1 CCOC1=CC=C2C[C@@H]3[C@@H]4C=C[C@H](O)[C@@H]5OC1=C2[C@]45CCN3C 22 OGDVEMNWJVYAJL-LEPYJNQMSA-N 1840 C19H23NO3 313.397 3027 5.07 -3.11 3572-52-9 49.77 1 xenysalate " -INDIGO-08151712102D 23 24 0 0 0 0 0 0 0 0999 V2000 1.4281 -1.1478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8562 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8562 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7161 -2.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.1478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2842 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4301 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2842 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1442 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8582 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8582 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2863 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 2 0 0 0 0 8 9 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 14 17 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 M END " f 12 6 1 0 0 1 8 NA 4 1 InChI=1S/C19H23NO3/c1-3-20(4-2)13-14-23-19(22)17-12-8-11-16(18(17)21)15-9-6-5-7-10-15/h5-12,21H,3-4,13-14H2,1-2H3 CCN(CC)CCOC(=O)C1=CC=CC(=C1O)C1=CC=CC=C1 14 HLDCSYXMVXILQC-UHFFFAOYSA-N 1841 C19H23NO3 313.397 2361 3.06 -4.15 71620-89-8 39.72 0 reboxetine -oxetine " -INDIGO-08151712102D 25 27 0 0 0 0 0 0 0 0999 V2000 0.7145 -3.2120 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.3870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.7985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 3 1 0 0 0 0 4 1 1 6 0 0 0 1 24 1 6 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 25 1 1 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 2 0 0 0 0 12 19 2 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 2 0 0 0 0 18 22 1 0 0 0 0 21 23 1 0 0 0 0 M END " A morpholine derivative that is a selective and potent noradrenaline reuptake inhibitor; it is used in the treatment of DEPRESSIVE DISORDER. f 12 7 0 0 0 0 6 NA 4 1 InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m1/s1 CCOC1=C(O[C@@H]([C@H]2CNCCO2)C2=CC=CC=C2)C=CC=C1 16 CBQGYUDMJHNJBX-RTBURBONSA-N 1842 C19H23NO3 313.397 2030 2.84 -4.16 15687-41-9 58.56 0 oxyfedrine -drine " -INDIGO-08151712102D 23 24 0 0 0 0 0 0 0 0999 V2000 -1.0721 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0721 -1.1478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5002 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -2.3856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2142 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5002 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7841 -1.9723 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9282 -1.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2142 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4981 -2.3856 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7841 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6422 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4981 -3.2101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2121 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2121 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9282 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9282 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6402 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6402 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 11 8 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 14 11 1 0 0 0 0 11 15 1 1 0 0 0 12 16 1 0 0 0 0 14 17 1 1 0 0 0 14 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 M END " A drug used in the treatment of angina pectoris, heart failure, conduction defects, and myocardial infarction. It is a partial agonist at beta adrenergic receptors and acts as a coronary vasodilator and cardiotonic agent. f 12 6 1 0 0 1 8 NA 4 2 InChI=1S/C19H23NO3/c1-14(19(22)15-7-4-3-5-8-15)20-12-11-18(21)16-9-6-10-17(13-16)23-2/h3-10,13-14,19-20,22H,11-12H2,1-2H3/t14-,19-/m0/s1 COC1=CC=CC(=C1)C(=O)CCN[C@@H](C)[C@H](O)C1=CC=CC=C1 13 GDYUVHBMFVMBAF-LIRRHRJNSA-N 1843 C17H23N5O 313.405 1438 1.37000000476837 -3.02 141549-75-9 64.26 0 indisetron -setron " -INDIGO-08151712102D 23 26 0 0 0 0 0 0 0 0999 V2000 -0.3009 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4156 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3009 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0154 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1300 -2.3870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4443 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0154 -1.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7114 -1.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1300 -3.2038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4443 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1567 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7278 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5283 -1.8036 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7114 -3.7873 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1567 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8733 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5590 -2.9704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1138 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5283 -3.7873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8733 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 -2.5590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1138 -3.2038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8733 -3.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 2 1 1 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 13 8 1 1 0 0 0 14 9 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 17 1 6 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 M END " an anti-emetic agent, indisetron hydrochloride was developed in Japan f 7 9 1 0 0 1 2 NA 6 2 InChI=1S/C17H23N5O/c1-21-9-12-7-11(8-13(10-21)22(12)2)18-17(23)16-14-5-3-4-6-15(14)19-20-16/h3-6,11-13H,7-10H2,1-2H3,(H,18,23)(H,19,20)/t11-,12-,13+ CN1C[C@@H]2C[C@@H](C[C@H](C1)N2C)NC(=O)C1=NNC2=C1C=CC=C2 22 MHNNVDILNTUWNS-XYYAHUGASA-N 1844 C20H27NO2 313.441 1144 3.77 -4.77 34616-39-2 41.49 0 fenalcomine " -INDIGO-08151712102D 23 24 0 0 0 0 0 0 0 0999 V2000 3.5723 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0032 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0032 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 M END " f 12 8 0 0 0 0 9 NA 3 2 InChI=1S/C20H27NO2/c1-3-20(22)18-9-11-19(12-10-18)23-14-13-21-16(2)15-17-7-5-4-6-8-17/h4-12,16,20-22H,3,13-15H2,1-2H3 CCC(O)C1=CC=C(OCCNC(C)CC2=CC=CC=C2)C=C1 12 DOBLSWXRNYSVDC-UHFFFAOYSA-N 1845 C9H16ClN3O7 313.69 612 -0.82 -1.05 54749-90-5 151.92 0 chlorozotocin " -INDIGO-08151712102D 20 20 0 0 0 0 0 0 0 0999 V2000 -0.4654 -3.1088 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4654 -2.2838 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2491 -3.5213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1798 -3.5213 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1798 -1.8713 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2491 -1.8713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9636 -3.1088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1798 -4.3463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8943 -2.2838 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1798 -1.0463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6780 -3.5213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9636 -2.2838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6088 -1.8713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8943 -3.1088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3925 -3.1088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6780 -4.3463 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3232 -2.2838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1070 -3.5213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3925 -4.7588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8215 -3.1088 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 1 0 0 0 1 4 1 0 0 0 0 5 2 1 0 0 0 0 2 6 1 6 0 0 0 3 7 1 0 0 0 0 4 8 1 4 0 0 0 9 5 1 0 0 0 0 5 10 1 1 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 9 13 1 0 0 0 0 9 14 1 6 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 13 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 18 20 1 0 0 0 0 14 4 1 0 0 0 0 M END " 2-chloroethyl analog of streptozotocin with superior activity against leukemia L1210 and reduced bone marrow toxicity; RN given refers to (D)-isomer; structure f 0 8 1 0 1 1 5 NA 10 5 InChI=1S/C9H16ClN3O7/c10-1-2-13(12-19)9(18)11-5-7(16)6(15)4(3-14)20-8(5)17/h4-8,14-17H,1-3H2,(H,11,18)/t4-,5-,6-,7-,8?/m1/s1 OC[C@H]1OC(O)[C@H](NC(=O)N(CCCl)N=O)[C@@H](O)[C@@H]1O 9 MYBLAOJMRYYKMS-RTRLPJTCSA-N 4935 5151 1380723-44-3 atezolizumab 2 -zumab A monoclonal antibody that targets programmed death-ligand 1 (CD274 ANTIGEN) and is used to treat urothelial carcinoma, the most common type of bladder cancer. f NA 1 1846 C17H16ClN3O 313.79 191 3.11 -3.26 14028-44-5 36.86 0 amoxapine 5 -apine " -INDIGO-08151712102D 22 25 0 0 0 0 0 0 0 0999 V2000 2.4942 -2.7481 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7795 -3.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -2.7440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7795 -3.9911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -3.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -4.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0573 -2.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -3.9911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7740 -2.3877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7720 -1.9740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -4.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -3.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4887 -2.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7720 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -3.9911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7836 -2.7440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2013 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4887 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7836 -4.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -3.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2013 -1.1488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -3.9911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 20 22 1 0 0 0 0 M END " The N-demethylated derivative of the antipsychotic agent LOXAPINE that works by blocking the reuptake of norepinephrine, serotonin, or both; it also blocks dopamine receptors. Amoxapine is used for the treatment of depression. f 12 4 1 0 1 1 0 NA 4 1 InChI=1S/C17H16ClN3O/c18-12-5-6-15-13(11-12)17(21-9-7-19-8-10-21)20-14-3-1-2-4-16(14)22-15/h1-6,11,19H,7-10H2 ClC1=CC=C2OC3=C(C=CC=C3)N=C(N3CCNCC3)C2=C1 22 2 QWGDMFLQWFTERH-UHFFFAOYSA-N OFP 1847 C14H10N4O5 314.257 780 1.63 -3.59 7261-97-4 120.73 0 dantrolene 21 " -INDIGO-08151712102D 23 25 0 0 0 0 0 0 0 0999 V2000 1.3061 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0205 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5916 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7350 -2.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0635 -2.7063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3234 -3.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0011 -2.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3880 -3.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7452 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5077 -3.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8343 -2.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3880 -4.1290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0717 -2.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4596 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3174 -1.3593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4596 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1740 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1740 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8885 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8885 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6029 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6029 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3174 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 11 13 1 0 0 0 0 11 15 2 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 M CHG 2 21 1 22 -1 M END " Skeletal muscle relaxant that acts by interfering with excitation-contraction coupling in the muscle fiber. It is used in spasticity and other neuromuscular abnormalities. Although the mechanism of action is probably not central, dantrolene is usually grouped with the central muscle relaxants. f 10 1 3 0 0 3 4 NA 9 1 InChI=1S/C14H10N4O5/c19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22/h1-7H,8H2,(H,16,19,20)/b15-7+ [O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)\C=N\N1CC(=O)NC1=O 20 12 OZOMQRBLCMDCEG-VIZOYTHASA-N OFP 1848 C15H18N6O2 314.349 3472 -0.08 -2.14 10001-43-1 83.36 0 pimefylline -fylline " -INDIGO-08151712102D 23 25 0 0 0 0 0 0 0 0999 V2000 0.0000 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5743 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5743 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 16 21 1 0 0 0 0 18 22 2 0 0 0 0 20 23 1 0 0 0 0 21 23 2 0 0 0 0 M END " f 8 5 2 0 0 2 5 NA 8 1 InChI=1S/C15H18N6O2/c1-19-13-12(14(22)20(2)15(19)23)21(10-18-13)7-6-17-9-11-4-3-5-16-8-11/h3-5,8,10,17H,6-7,9H2,1-2H3 CN1C2=C(N(CCNCC3=CN=CC=C3)C=N2)C(=O)N(C)C1=O 18 CDHVRXOLGDSJGX-UHFFFAOYSA-N 1849 C17H14O4S 314.36 2397 1.8 -4.47 162011-90-7 60.44 0 rofecoxib -coxib " -INDIGO-08151712102D 22 24 0 0 0 0 0 0 0 0999 V2000 -2.1536 -0.9867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3695 -1.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1300 -2.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6858 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2989 -2.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8445 -2.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0328 -1.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4156 -2.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5589 -2.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8445 -3.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4156 -3.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1321 -2.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2734 -2.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5589 -3.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1321 -3.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8445 -2.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2734 -3.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8445 -3.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5589 -3.6624 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2734 -3.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9725 -4.3768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1475 -4.3768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 2 0 0 0 0 M END " a sulfonylphenyl furanone; withdrawn out of concern for TOXICITY f 12 2 3 0 0 1 3 NA 4 0 InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3 CS(=O)(=O)C1=CC=C(C=C1)C1=C(C(=O)OC1)C1=CC=CC=C1 20 RZJQGNCSTQAWON-UHFFFAOYSA-N OFM 1850 C16H14N2O3S 314.36 2799 1.83 -3.96 181695-72-7 86.19 0 valdecoxib -coxib " -INDIGO-08151712102D 22 24 0 0 0 0 0 0 0 0999 V2000 -2.4443 -3.8261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9591 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1280 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1966 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8618 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4135 -3.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5149 -1.8813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1474 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4135 -4.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3030 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1474 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5691 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3030 -4.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0154 -3.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5691 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2835 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0154 -4.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2835 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7298 -4.8087 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4443 -4.3952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -5.5232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3184 -5.5232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 2 0 0 0 0 M END " a COX-2 inhibitor f 15 1 0 0 0 0 3 NA 5 1 InChI=1S/C16H14N2O3S/c1-11-15(12-7-9-14(10-8-12)22(17,19)20)16(18-21-11)13-5-3-2-4-6-13/h2-10H,1H3,(H2,17,19,20) CC1=C(C(=NO1)C1=CC=CC=C1)C1=CC=C(C=C1)S(N)(=O)=O 19 LNPDTQAFDNKSHK-UHFFFAOYSA-N OFM 5477 5373 air polymer-type A ExEm Foam (air polymer-type A) intrauterine foam is formed by mixing the clear Gel [polymer-type A (hydoxyethyl cellulose), glycerin, and purified water] with air and Sterile Purified Water, creating an echogenic contrast agent. When visualized with ultrasound, the foam appears echogenic or bright within the fallopian tubes and peritoneal cavity. f NA 1851 C15H14N4O2S 314.36 2523 2.07 -3.05 526-08-9 90.01 0 sulfaphenazole sulfa- " -INDIGO-08151712102D 22 24 0 0 0 0 0 0 0 0999 V2000 -0.7452 -3.3041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0307 -3.7176 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4596 -3.7176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3828 -4.4320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4422 -4.4320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6837 -3.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1126 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7257 -4.4893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6837 -2.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4002 -3.7176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7964 -3.7176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1126 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5569 -4.4893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4002 -2.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1126 -3.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8291 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4002 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1126 -2.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8291 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4002 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8271 -2.0676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1126 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 13 2 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 14 18 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 20 22 1 0 0 0 0 M END " A sulfonilamide anti-infective agent. f 15 0 0 0 0 0 3 NA 6 2 InChI=1S/C15H14N4O2S/c16-12-6-8-14(9-7-12)22(20,21)18-15-10-11-17-19(15)13-4-2-1-3-5-13/h1-11,18H,16H2 NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=NN1C1=CC=CC=C1 20 QWCJHSGMANYXCW-UHFFFAOYSA-N OFM 1852 C13H22N4O3S 314.4 2358 0.67 -3.6 66357-35-5 83.58 0 ranitidine 362 -tidine " -INDIGO-08151712102D 21 21 0 0 0 0 0 0 0 0999 V2000 -3.5295 -0.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2444 -1.2414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8146 -1.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9593 -0.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2444 -2.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1324 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5770 -2.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4769 -1.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7453 -2.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7620 -0.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -1.2414 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6678 -0.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3827 -1.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0976 -0.8296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8125 -1.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5275 -0.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8125 -2.0669 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2424 -1.2414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0894 -2.4684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2424 -2.0669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9573 -0.8296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 4 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 M CHG 2 18 1 21 -1 M END " A non-imidazole blocker of those histamine receptors that mediate gastric secretion (H2 receptors). It is used to treat gastrointestinal ulcers. f 4 7 2 0 0 0 10 NA 7 2 InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3 CNC(NCCSCC1=CC=C(CN(C)C)O1)=C[N+]([O-])=O 7 318 VMXUWOKSQNHOCA-UHFFFAOYSA-N OFP 1853 C18H22N2OS 314.45 1756 4.63 -4.33 61-01-8 15.71 0 methopromazine " -INDIGO-08151712102D 22 24 0 0 0 0 0 0 0 0999 V2000 0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 5 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 6 21 1 0 0 0 0 21 22 2 0 0 0 0 3 22 1 0 0 0 0 M END " f 12 6 0 0 0 0 5 NA 3 0 InChI=1S/C18H22N2OS/c1-19(2)11-6-12-20-15-7-4-5-8-17(15)22-18-10-9-14(21-3)13-16(18)20/h4-5,7-10,13H,6,11-12H2,1-3H3 COC1=CC2=C(SC3=CC=CC=C3N2CCCN(C)C)C=C1 16 BRABPYPSZVCCLR-UHFFFAOYSA-N 1854 C21H30O2 314.469 4109 7.24 -5.08 1972-08-3 29.46 1 dronabinol 33 -nab- " -INDIGO-08151712102D 25 27 0 0 0 0 0 0 0 0999 V2000 -1.7872 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -2.3870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3603 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -3.2120 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5016 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9326 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -1.5620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -4.0370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4852 -4.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6602 -4.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 8 5 1 0 0 0 0 5 9 1 0 0 0 0 5 22 1 6 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 23 1 1 0 0 0 9 15 2 0 0 0 0 10 13 1 0 0 0 0 12 16 1 0 0 0 0 14 17 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 M END " A psychoactive compound extracted from the resin of Cannabis sativa (marihuana, hashish). The isomer delta-9-tetrahydrocannabinol (THC) is considered the most active form, producing characteristic mood and perceptual changes associated with this compound. f 6 13 2 0 0 0 4 NA 2 1 InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17-/m1/s1 CCCCCC1=CC(O)=C2[C@@H]3C=C(C)CC[C@H]3C(C)(C)OC2=C1 16 13 CYQFCXCEBYINGO-IAGOWNOFSA-N OFP 1864 C18H21NO4 315.369 2029 -0.04 -1.75 76-42-6 59 0 oxycodone 446 " -INDIGO-08151712102D 25 29 0 0 0 0 0 0 0 0999 V2000 1.7512 -1.8663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3381 -2.5816 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9229 -3.2928 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9229 -1.8725 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1664 -2.5816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0946 -3.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3381 -4.0019 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5118 -2.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0946 -1.8725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3360 -1.1531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5796 -3.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3186 -4.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3186 -2.5816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4810 -4.5734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1664 -4.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5077 -1.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0534 -0.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1469 -4.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1469 -2.5816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5672 -4.7275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8643 -4.4172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5621 -3.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5816 -4.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3381 -4.8303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7615 -1.3874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 6 0 0 0 7 3 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 25 1 6 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 24 1 1 0 0 0 8 16 1 0 0 0 0 9 13 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 15 20 2 0 0 0 0 18 21 1 0 0 0 0 18 22 2 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 M END " A semisynthetic derivative of CODEINE. f 6 11 1 0 0 1 1 NA 5 1 InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+,17+,18-/m1/s1 COC1=CC=C2C[C@H]3N(C)CC[C@@]45[C@@H](OC1=C24)C(=O)CC[C@@]35O 23 244 BRUQQQPBMZOVGD-XFKAJCMBSA-N OFP 1856 C21H30O2 314.469 2279 3.96 -4.76 57-83-0 34.14 0 progesterone 66 -gest- " -INDIGO-08151712102D 26 29 0 0 0 0 0 0 0 0999 V2000 -0.7124 -2.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -3.6378 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -3.2222 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7124 -4.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -3.6378 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -4.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -3.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -3.2222 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7124 -4.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -4.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -2.3890 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8496 -3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8537 -4.8804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -1.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -1.9735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8496 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -2.8128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -4.0472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 25 1 6 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 24 1 1 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 9 14 1 0 0 0 0 10 14 1 0 0 0 0 15 11 1 0 0 0 0 11 16 1 0 0 0 0 11 26 1 6 0 0 0 15 13 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 1 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 1 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 M END " The major progestational steroid that is secreted primarily by the CORPUS LUTEUM and the PLACENTA. Progesterone acts on the UTERUS, the MAMMARY GLANDS and the BRAIN. It is required in EMBRYO IMPLANTATION; PREGNANCY maintenance, and the development of mammary tissue for MILK production. Progesterone, converted from PREGNENOLONE, also serves as an intermediate in the biosynthesis of GONADAL STEROID HORMONES and adrenal CORTICOSTEROIDS. f 0 17 4 0 0 2 1 NA 2 0 InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 22 41 RJKFOVLPORLFTN-LEKSSAKUSA-N OFP 1857 C17H18N2S2 314.47 3557 4.26 -4.63 350-12-9 6.48 0 sulbentine " -INDIGO-08151712102D 21 23 0 0 0 0 0 0 0 0999 V2000 1.4289 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.3870 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -2.3870 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 M END " f 12 4 1 0 0 1 4 NA 2 0 InChI=1S/C17H18N2S2/c20-17-19(12-16-9-5-2-6-10-16)13-18(14-21-17)11-15-7-3-1-4-8-15/h1-10H,11-14H2 S=C1SCN(CC2=CC=CC=C2)CN1CC1=CC=CC=C1 17 QFVAWNPSRQWSDU-UHFFFAOYSA-N 1858 C19H26N2S 314.49 2105 4.4 -5.73 66104-22-1 19.03 0 pergolide -golide " -INDIGO-08151712102D 25 28 0 0 0 0 0 0 0 0999 V2000 -3.0054 -2.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7198 -2.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7198 -3.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0054 -3.9482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2909 -3.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2909 -2.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2909 -1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0054 -1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5764 -2.2982 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5764 -1.4732 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8620 -1.0607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8620 -2.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1475 -2.2982 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1475 -1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7198 -1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4343 -2.2982 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5764 -0.6482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5764 -3.1232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8620 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5764 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5764 1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5670 -2.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2814 -2.2982 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9959 -2.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1475 -3.1232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 8 1 1 0 0 0 0 6 9 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 11 14 1 0 0 0 0 9 12 1 0 0 0 0 11 10 1 0 0 0 0 8 15 2 0 0 0 0 2 16 1 0 0 0 0 15 16 1 0 0 0 0 10 17 1 6 0 0 0 9 18 1 1 0 0 0 11 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 13 22 1 6 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 13 25 1 1 0 0 0 M END " A long-acting dopamine agonist which has been used to treat PARKINSON DISEASE and HYPERPROLACTINEMIA but withdrawn from some markets due to potential for HEART VALVE DISEASES. f 8 11 0 0 0 0 4 NA 2 1 InChI=1S/C19H26N2S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3/t13-,16-,18-/m1/s1 CCCN1C[C@H](CSC)C[C@H]2[C@H]1CC1=CNC3=C1C2=CC=C3 18 YEHCICAEULNIGD-MZMPZRCHSA-N OFM 1859 C16H11ClN2O3 314.73 711 2.51 -4.1 57109-90-7 78.76 0 clorazepate 18 -azepam " -INDIGO-08151712102D 22 24 0 0 0 0 0 0 0 0999 V2000 -1.7872 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7574 -2.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0696 -2.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7841 -3.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7841 -3.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5006 -2.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5006 -4.3871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2130 -3.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -2.3870 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2130 -3.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 1 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 19 22 1 0 0 0 0 M END " A water-soluble benzodiazepine derivative effective in the treatment of anxiety. It has also muscle relaxant and anticonvulsant actions. t 12 1 3 0 1 3 2 NA 5 2 InChI=1S/C16H11ClN2O3/c17-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)19-14(16(21)22)15(20)18-12/h1-8,14H,(H,18,20)(H,21,22) OC(=O)C1N=C(C2=CC=CC=C2)C2=CC(Cl)=CC=C2NC1=O 20 9 XDDJGVMJFWAHJX-UHFFFAOYSA-N OFP 1860 C19H23ClN2 314.86 1381 4.44 -4.22 848-53-3 6.48 0 homochlorcyclizine -izine " -INDIGO-08151712102D 23 25 0 0 0 0 0 0 0 0999 V2000 -3.0643 -4.5964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7788 -5.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7788 -5.8339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0643 -6.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3498 -5.8339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3498 -5.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6353 -4.5964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6353 -3.7714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9209 -5.0089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6353 -2.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3498 -2.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3498 -3.3589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9209 -3.3589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9209 -2.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4932 -6.2464 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9825 -5.8316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3778 -6.3927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4380 -6.2698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8505 -5.5553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5491 -4.7874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2392 -4.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6732 -5.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9209 -4.1839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 7 6 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 10 14 1 0 0 0 0 12 8 2 0 0 0 0 8 13 1 0 0 0 0 3 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 9 16 1 0 0 0 0 21 9 1 0 0 0 0 19 22 1 0 0 0 0 7 23 1 0 0 0 0 M END " t 12 7 0 0 1 0 3 NA 2 0 InChI=1S/C19H23ClN2/c1-21-12-5-13-22(15-14-21)19(16-6-3-2-4-7-16)17-8-10-18(20)11-9-17/h2-4,6-11,19H,5,12-15H2,1H3 CN1CCCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1 16 WEUCDJCFJHYFRL-UHFFFAOYSA-N 1861 C19H23ClN2 314.86 701 5.92 -4.34 303-49-1 6.48 1 clomipramine 49 -pramine " -INDIGO-08151712102D 22 24 0 0 0 0 0 0 0 0999 V2000 -0.3601 -3.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3539 -3.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3601 -2.7538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -3.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3519 -2.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0721 -2.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7820 -3.9916 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3519 -1.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0639 -2.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0721 -1.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7840 -2.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4960 -3.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7820 -4.8161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0552 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0639 -1.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7759 -2.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7754 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7840 -1.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4960 -2.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7759 -1.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4899 -2.7518 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4960 -1.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 2 0 0 0 0 14 17 1 0 0 0 0 15 20 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 18 22 2 0 0 0 0 19 22 1 0 0 0 0 M END " A tricyclic antidepressant similar to IMIPRAMINE that selectively inhibits the uptake of serotonin in the brain. It is readily absorbed from the gastrointestinal tract and demethylated in the liver to form its primary active metabolite, desmethylclomipramine. f 12 7 0 0 1 0 4 NA 2 0 InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3 CN(C)CCCN1C2=CC(Cl)=CC=C2CCC2=C1C=CC=C2 16 20 GDLIGKIOYRNHDA-UHFFFAOYSA-N OFP 1862 C13H9Cl2FN2S 315.19 3326 4.18 -5.54 790-69-2 24.06 0 loflucarban " -INDIGO-08151712102D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.3562 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3603 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -4.4484 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0747 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0747 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7892 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -0.7370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2201 -3.1997 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7892 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5036 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5036 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -2.7984 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 M END " f 12 0 1 0 3 1 2 NA 2 2 InChI=1S/C13H9Cl2FN2S/c14-8-5-9(15)7-12(6-8)18-13(19)17-11-3-1-10(16)2-4-11/h1-7H,(H2,17,18,19) FC1=CC=C(NC(=S)NC2=CC(Cl)=CC(Cl)=C2)C=C1 13 ZHNUMLOCJMCLIT-UHFFFAOYSA-N 1873 C13H9Cl3N2O 315.58 3630 5.47 -5.04 101-20-2 41.13 1 triclocarban 21 " -INDIGO-08151712102D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.3583 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -4.4485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -0.7370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -1.5620 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -2.7985 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 M END " bacteriostat; antiseptic in soaps & other cleansing solns; germicide; structure f 12 0 1 0 3 1 2 NA 3 2 InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19) ClC1=CC=C(NC(=O)NC2=CC(Cl)=C(Cl)C=C2)C=C1 15 21 ICUTUKXCWQYESQ-UHFFFAOYSA-N 1865 C16H21N5O2 315.377 120 2.53 -2.84 59338-93-1 83.14 0 alizapride -pride " -INDIGO-08151712102D 23 25 0 0 0 0 0 0 0 0999 V2000 3.4990 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 0.6979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 3.1729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 1.9354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9279 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6816 2.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2336 1.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8211 0.9434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0142 1.1150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4011 0.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5726 -0.2440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9595 -0.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 13 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 6 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 5 23 1 0 0 0 0 M END " a dopamine antagonist with prokinetic and antiemetic effects used in the treatment of nausea and vomiting, including postoperative nausea and vomiting. Its effect is due to its antagonist activity at D2 receptors in the chemoreceptor trigger zone (CTZ) in the central nervous system (CNS), this action prevents nausea and vomiting triggered by most stimuli. t 6 7 3 0 0 1 6 NA 7 2 InChI=1S/C16H21N5O2/c1-3-6-21-7-4-5-11(21)10-17-16(22)12-8-13-14(19-20-18-13)9-15(12)23-2/h3,8-9,11H,1,4-7,10H2,2H3,(H,17,22)(H,18,19,20) COC1=CC2=C(C=C1C(=O)NCC1CCCN1CC=C)N=NN2 17 KSEYRUGYKHXGFW-UHFFFAOYSA-N 1866 C17H17NO3S 315.39 2317 3.95 -4.36 13799-03-6 49.77 0 protizinic acid -profen " -INDIGO-08151712102D 22 24 0 0 0 0 0 0 0 0999 V2000 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 6 16 1 0 0 0 0 16 17 2 0 0 0 0 3 17 1 0 0 0 0 18 11 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 M END " t 12 4 1 0 0 1 3 NA 4 1 InChI=1S/C17H17NO3S/c1-10(17(19)20)11-4-7-15-14(8-11)18(2)13-6-5-12(21-3)9-16(13)22-15/h4-10H,1-3H3,(H,19,20) COC1=CC=C2N(C)C3=CC(=CC=C3SC2=C1)C(C)C(O)=O 17 VSQMKHNDXWGCDB-UHFFFAOYSA-N 1868 C19H25NO3 315.413 1818 3.06 -3.65 145375-43-5 57.61 0 mitiglinide -gli- " -INDIGO-08151712102D 25 27 0 0 0 0 0 0 0 0999 V2000 -0.3561 -1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3581 -2.3862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3561 -1.1481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0703 -2.3862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0724 -1.9729 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0703 -3.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7846 -1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7866 -2.3862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0724 -1.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5009 -3.2110 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5009 -2.3862 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5009 -1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7866 -0.7368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3581 -0.7368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2130 -3.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2130 -1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5009 -1.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2171 -2.3862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9293 -3.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9293 -2.3862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2171 -0.7368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9293 -1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9293 -1.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5009 -4.0357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5009 -1.5615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 2 1 1 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 10 6 1 0 0 0 0 11 7 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 11 10 1 0 0 0 0 10 15 1 0 0 0 0 10 24 1 1 0 0 0 11 16 1 0 0 0 0 11 25 1 1 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 19 20 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 M END " a rapid and short-acting hypoglycemic agent; acts on sulfonylurea receptor closing KATP channels; considered one of the glinides-an imprecise grouping; structure given in first source f 6 11 2 0 0 2 5 NA 4 1 InChI=1S/C19H25NO3/c21-18(20-12-15-8-4-5-9-16(15)13-20)11-17(19(22)23)10-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13H2,(H,22,23)/t15-,16+,17-/m0/s1 OC(=O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)CC1=CC=CC=C1 18 WPGGHFDDFPHPOB-BBWFWOEESA-N 1869 C18H25N3O2 315.417 4114 0.25 -2.14 361442-04-8 90.35 0 saxagliptin 9 -gliptin " -INDIGO-08151712102D 27 31 0 0 0 0 0 0 0 0999 V2000 -0.7791 -0.9669 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0505 -0.9637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3620 -0.2492 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3525 0.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -0.2492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3525 0.9883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3232 -1.0334 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1482 -1.0320 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4018 -0.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7336 0.2368 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7369 -1.7472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8595 -1.4500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6056 -1.4404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3211 0.9513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2969 -0.3233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0969 -0.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6621 0.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6621 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8621 1.2075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2969 0.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8685 -0.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0685 0.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5033 -0.5488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0685 0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7094 -1.0378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1461 0.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5586 1.6658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10 26 1 6 0 0 0 3 2 1 6 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 7 11 1 0 0 0 0 11 8 1 0 0 0 0 8 12 1 1 0 0 0 7 13 1 1 0 0 0 3 1 1 1 0 0 0 10 14 1 1 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 17 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 15 1 0 0 0 0 19 24 1 0 0 0 0 24 22 1 0 0 0 0 3 22 1 0 0 0 0 20 15 1 0 0 0 0 15 25 1 0 0 0 0 26 27 3 0 0 0 0 M END " inhibits Dipeptidyl Peptidase-4 f 0 16 1 1 0 1 2 NA 5 2 InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1 N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2 22 5 QGJUIPDUBHWZPV-SGTAVMJGSA-N ONP 1870 C23H25N 315.46 1148 5.73 -6.71 13042-18-7 12.03 1 fendiline " -INDIGO-08151712102D 24 26 0 0 0 0 0 0 0 0999 V2000 -1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8598 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8598 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 15 10 1 0 0 0 0 11 16 2 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 M END " Coronary vasodilator; inhibits calcium function in muscle cells in excitation-contraction coupling; proposed as antiarrhythmic and antianginal agents. t 18 5 0 0 0 0 7 NA 1 1 InChI=1S/C23H25N/c1-19(20-11-5-2-6-12-20)24-18-17-23(21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,19,23-24H,17-18H2,1H3 CC(NCCC(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1 18 NMKSAYKQLCHXDK-UHFFFAOYSA-N 1871 C19H29N3O 315.461 3416 4.34 -3.78 491-92-9 37.39 0 pamaquine -quine " -INDIGO-08151712102D 23 24 0 0 0 0 0 0 0 0999 V2000 1.4330 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7186 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4330 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7186 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -3.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7206 -3.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7104 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -4.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7206 -4.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4330 -4.8742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -4.8742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -3.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0061 -4.8701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -4.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7083 -4.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 14 18 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 M END " t 9 10 0 0 0 0 9 NA 4 1 InChI=1S/C19H29N3O/c1-5-22(6-2)12-8-9-15(3)21-18-14-17(23-4)13-16-10-7-11-20-19(16)18/h7,10-11,13-15,21H,5-6,8-9,12H2,1-4H3 CCN(CC)CCCC(C)NC1=C2N=CC=CC2=CC(OC)=C1 11 QTQWMSOQOSJFBV-UHFFFAOYSA-N 1872 C19H25NOS 315.48 2407 4.54 -4.54 99755-59-6 23.47 0 rotigotine 7 -golide " -INDIGO-08151712102D 22 24 0 0 0 0 0 0 0 0999 V2000 -2.8116 -4.4600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8116 -3.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0969 -3.2191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5242 -3.2191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0969 -2.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3843 -3.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5242 -2.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3843 -1.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8116 -1.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6717 -3.2191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6717 -2.3877 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0430 -1.9740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7577 -2.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0430 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4723 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7577 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1870 -2.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4723 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4245 -3.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8710 -1.8819 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2559 -3.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5242 -2.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 11 8 1 0 0 0 0 11 10 1 0 0 0 0 11 12 1 1 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 M END " Rotigotine is a non-ergoline dopamine agonist. The precise mechanism of action of rotigotine as a treatment for Parkinson's disease is unknown, although it is thought to be related to its ability to stimulate dopamine receptors within the caudate-putamen in the brain. The precise mechanism of action of rotigotine as a treatment for Restless Legs Syndrome is unknown but is thought to be related to its ability to stimulate dopamine receptors. f 10 9 0 0 0 0 6 NA 2 1 InChI=1S/C19H25NOS/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21/h3-7,13,16,21H,2,8-12,14H2,1H3/t16-/m0/s1 CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1 15 1 KFQYTPMOWPVWEJ-INIZCTEOSA-N OFP 1874 C14H9ClF3NO2 315.68 989 3.92 -4.57 154598-52-4 38.33 0 efavirenz 24 -vir- " -INDIGO-08151712102D 21 23 0 0 0 0 0 0 0 0999 V2000 0.7124 -2.3993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -1.9837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -2.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -1.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -0.7390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -1.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -2.3973 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -2.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -2.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1414 -2.3993 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -3.6368 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1414 -3.2243 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -3.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -3.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2560 -3.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8435 -4.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 7 1 0 0 0 0 6 10 2 0 0 0 0 8 11 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 1 13 1 6 0 0 0 1 14 1 1 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 3 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 19 20 1 0 0 0 0 21 19 1 0 0 0 0 M END " Efavirenz is a non-nucleoside reverse transcriptase (RT) inhibitor of HIV-1. Efavirenz activity is mediated predominantly by noncompetitive inhibition of HIV-1 reverse transcriptase. HIV-2 RT and human cellular DNA polymerases alpha, beta, gamma, and delta are not inhibited by efavirenz. f 6 5 1 2 4 1 3 NA 3 1 InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1 FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1 16 19 XPOQHMRABVBWPR-ZDUSSCGKSA-N OFP 1875 C9H19ClN3O5P 315.69 1249 1.39 -1.89 92118-27-9 97.3 0 fotemustine -mustine " -INDIGO-08151712102D 19 18 0 0 0 0 0 0 0 0999 V2000 1.0700 -3.5456 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7841 -3.9568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -3.9568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -4.3701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7841 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4981 -3.5456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -3.5456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2142 -3.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0721 -3.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0721 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -3.2101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0721 -1.1478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2142 -2.3856 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 M END " t 0 8 1 0 1 1 9 NA 8 1 InChI=1S/C9H19ClN3O5P/c1-4-17-19(16,18-5-2)8(3)11-9(14)13(12-15)7-6-10/h8H,4-7H2,1-3H3,(H,11,14) CCOP(=O)(OCC)C(C)NC(=O)N(CCCl)N=O 8 YAKWPXVTIGTRJH-UHFFFAOYSA-N 1876 C15H10ClN3O3 315.71 703 2.38 -4.47 1622-61-3 87.28 0 clonazepam 210 -azepam " -INDIGO-08151712102D 22 24 0 0 0 0 0 0 0 0999 V2000 1.7912 -2.3747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5036 -1.9611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7912 -3.1582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6469 -2.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4739 -2.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0696 -3.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0819 -3.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7759 -2.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6305 -4.3849 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8045 -4.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4964 -3.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5036 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5108 -3.9468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 17 21 2 0 0 0 0 19 22 2 0 0 0 0 20 22 1 0 0 0 0 M CHG 2 1 1 3 -1 M END " An anticonvulsant used for several types of seizures, including myotonic or atonic seizures, photosensitive epilepsy, and absence seizures, although tolerance may develop. It is seldom effective in generalized tonic-clonic or partial seizures. The mechanism of action appears to involve the enhancement of GAMMA-AMINOBUTYRIC ACID receptor responses. f 12 1 2 0 1 2 2 NA 6 1 InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20) [O-][N+](=O)C1=CC=C2NC(=O)CN=C(C2=C1)C1=C(Cl)C=CC=C1 20 121 DGBIGWXXNGSACT-UHFFFAOYSA-N OFP 1877 C17H12ClNO2S 329.8 1165 4.37 -5.38 18046-21-4 50.19 0 fentiazac -ac " -INDIGO-08151712102D 22 24 0 0 0 0 0 0 0 0999 V2000 0.7656 -3.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7656 -4.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0430 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4780 -4.7944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0512 -4.7944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3112 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7882 -3.1587 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3439 -1.8813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0256 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7401 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4545 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7401 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4545 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4545 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4545 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1690 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1690 -0.7370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1690 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 20 22 1 0 0 0 0 M END " f 15 1 1 0 1 1 4 NA 3 1 InChI=1S/C17H12ClNO2S/c18-13-8-6-11(7-9-13)16-14(10-15(20)21)22-17(19-16)12-4-2-1-3-5-12/h1-9H,10H2,(H,20,21) OC(=O)CC1=C(N=C(S1)C1=CC=CC=C1)C1=CC=C(Cl)C=C1 18 JIEKMACRVQTPRC-UHFFFAOYSA-N 1878 C17H18ClN3O 315.8 3714 3.64 -3.57 1159-93-9 35.58 0 clobenzepam -azepam " -INDIGO-08151712102D 22 24 0 0 0 0 0 0 0 0999 V2000 0.5601 -1.5596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2755 -1.9705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1533 -1.9705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9889 -1.5596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1431 -2.7411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9832 -1.9705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7023 -1.9705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9889 -0.7359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1431 -3.5710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8565 -2.3262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4431 -1.2878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2796 -2.7411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5682 -3.9859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8565 -3.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5678 -2.7411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2796 -3.5710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9909 -2.3262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5678 -3.5710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9909 -3.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7023 -2.7411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2812 -3.9839 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7023 -3.5710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 13 16 1 0 0 0 0 14 18 2 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 22 2 0 0 0 0 M END " f 12 4 1 0 1 1 3 NA 4 1 InChI=1S/C17H18ClN3O/c1-20(2)9-10-21-16-8-7-12(18)11-15(16)19-14-6-4-3-5-13(14)17(21)22/h3-8,11,19H,9-10H2,1-2H3 CN(C)CCN1C2=C(NC3=CC=CC=C3C1=O)C=C(Cl)C=C2 18 IDWVKNARDDZONS-UHFFFAOYSA-N 1879 C18H18ClNS 315.86 623 5.48 -5.94 113-59-7 3.24 1 chlorprothixene " -INDIGO-08151712102D 21 23 0 0 0 0 0 0 0 0999 V2000 0.9340 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9340 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2195 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6485 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6485 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3630 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3630 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0774 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7919 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5064 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5064 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7919 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0774 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3630 1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6485 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6485 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9340 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2195 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4949 -0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2195 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9340 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 7 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 15 21 1 0 0 0 0 M END " A thioxanthine with effects similar to the phenothiazine antipsychotics. f 12 4 2 0 1 0 3 NA 1 0 InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/b14-7- CN(C)CC\C=C1\C2=CC=CC=C2SC2=C1C=C(Cl)C=C2 17 WSPOMRSOLSGNFJ-AUWJEWJLSA-N OFM 1880 C5H8N4O12 316.135 2087 1.21 -3.38 78-11-5 220.2 1 pentaerithrityl tetranitrate -nit- " -INDIGO-08151712102D 21 20 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7067 -2.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -3.8859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7067 -3.2243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -1.5630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -1.5630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -3.4742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4216 -3.6381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -2.6486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -3.8859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1365 -3.2243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4216 -4.4636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 1 0 0 0 0 12 19 2 0 0 0 0 13 20 1 0 0 0 0 13 21 2 0 0 0 0 M CHG 8 10 1 11 1 12 1 13 1 14 -1 16 -1 18 -1 20 -1 M END " A vasodilator with general properties similar to NITROGLYCERIN but with a more prolonged duration of action. (From Martindale, The Extra Pharmacopoeia, 30th ed, p1025) f 0 5 0 0 0 0 12 NA 16 0 InChI=1S/C5H8N4O12/c10-6(11)18-1-5(2-19-7(12)13,3-20-8(14)15)4-21-9(16)17/h1-4H2 [O-][N+](=O)OCC(CO[N+]([O-])=O)(CO[N+]([O-])=O)CO[N+]([O-])=O 8 TZRXHJWUDPFEEY-UHFFFAOYSA-N 1881 C14H10BrN3O 316.158 399 1.7 -3.9 1812-30-2 54.35 0 bromazepam -azepam " -INDIGO-08151712102D 19 21 0 0 0 0 0 0 0 0999 V2000 2.1434 -2.3870 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2866 -2.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1157 -2.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4279 -3.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1403 -2.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4279 -3.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8568 -3.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1403 -4.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8568 -3.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 15 18 2 0 0 0 0 16 19 2 0 0 0 0 17 19 1 0 0 0 0 M END " One of the BENZODIAZEPINES that is used in the treatment of ANXIETY DISORDERS. f 11 1 2 0 1 2 1 NA 4 1 InChI=1S/C14H10BrN3O/c15-9-4-5-11-10(7-9)14(17-8-13(19)18-11)12-3-1-2-6-16-12/h1-7H,8H2,(H,18,19) BrC1=CC=C2NC(=O)CN=C(C3=CC=CC=N3)C2=C1 19 VMIYHDSEFNYJSL-UHFFFAOYSA-N 1882 C16H16N2O3S 316.38 1137 4.25 -4.24 144060-53-7 83.21 0 febuxostat 26 -xostat " -INDIGO-08151712102D 22 23 0 0 0 0 0 0 0 0999 V2000 -3.0502 -4.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7667 -3.9837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0502 -5.2201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3358 -3.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5046 -3.9837 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5753 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2385 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3593 -2.9560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8915 -2.7063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5241 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5241 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1924 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1924 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9048 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1924 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9048 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1924 0.0880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6193 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0502 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7646 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0502 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 14 16 1 0 0 0 0 15 17 3 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 M END " A thiazole derivative and inhibitor of XANTHINE OXIDASE that is used for the treatment of HYPERURICEMIA in patients with chronic GOUT. f 9 5 1 1 0 1 5 NA 5 1 InChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20) CC(C)COC1=C(C=C(C=C1)C1=NC(C)=C(S1)C(O)=O)C#N 13 15 BQSJTQLCZDPROO-UHFFFAOYSA-N OFP 1883 C17H20N2O2S 316.42 2672 4.28 -4.18 24237-54-5 55.56 0 tinoridine " -INDIGO-08151712102D 22 24 0 0 0 0 0 0 0 0999 V2000 2.1434 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.7370 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 13 15 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 M END " proposed anti-inflammatory agent; minor descriptor (75-86); on-line & INDEX MEDICUS seach PYRIDINES (75-86) f 10 6 1 0 0 1 5 NA 4 1 InChI=1S/C17H20N2O2S/c1-2-21-17(20)15-13-8-9-19(11-14(13)22-16(15)18)10-12-6-4-3-5-7-12/h3-7H,2,8-11,18H2,1H3 CCOC(=O)C1=C(N)SC2=C1CCN(CC1=CC=CC=C1)C2 17 PFENFDGYVLAFBR-UHFFFAOYSA-N 1890 C16H17BrN2 317.23 2863 3.19 -4.12 56775-88-3 16.13 0 zimeldine " -INDIGO-08151712102D 19 20 0 0 0 0 0 0 0 0999 V2000 0.0000 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.6235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.8620 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 18 2 0 0 0 0 17 19 1 0 0 0 0 M END " One of the SEROTONIN UPTAKE INHIBITORS formerly used for depression but was withdrawn worldwide in September 1983 because of the risk of GUILLAIN-BARRE SYNDROME associated with its use. (From Martindale, The Extra Pharmacopoeia, 29th ed, p385) f 11 3 2 0 1 0 4 NA 2 0 InChI=1S/C16H17BrN2/c1-19(2)11-9-16(14-4-3-10-18-12-14)13-5-7-15(17)8-6-13/h3-10,12H,11H2,1-2H3/b16-9- CN(C)C\C=C(\C1=CC=C(Br)C=C1)C1=CN=CC=C1 13 OYPPVKRFBIWMSX-SXGWCWSVSA-N 1884 C13H24N4O3S 316.42 4061 1.78 -3.07 26839-75-8 79.74 0 timolol 73 -olol " -INDIGO-08151712102D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.2528 -3.5702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5384 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9673 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1781 -3.5702 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6991 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7984 -3.1587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8926 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1781 -4.3952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3522 -1.8813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9847 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0359 -2.3870 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6070 -3.5702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9847 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2723 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3214 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2723 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4442 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0359 -3.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3214 -2.3337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0359 -2.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4442 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 6 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 21 1 0 0 0 0 M END " A beta-adrenergic antagonist that is similar in action to PROPRANOLOL; the levo-isomer is more active. Timolol has been proposed as an anti-hypertensive, anti-arrhythmic, anti-angina, and anti-glaucoma agent. It is also used in the treatment of MIGRAINE DISORDERS and tremor. f 2 11 0 0 0 0 7 NA 7 2 InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/t10-/m0/s1 CC(C)(C)NC[C@H](O)COC1=NSN=C1N1CCOCC1 9 56 BLJRIMJGRPQVNF-JTQLQIEISA-N OFP 1886 C18H28N4O 316.449 440 5.78 -3.65 22131-35-7 54.19 1 butalamine " -INDIGO-08151712102D 23 24 0 0 0 0 0 0 0 0999 V2000 0.5241 -3.5703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1924 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2385 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9069 -3.5703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0697 -3.1588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9990 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6214 -3.1588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6828 -1.8814 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3358 -3.5703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6214 -2.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0503 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0503 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3358 -1.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0503 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7668 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7648 -3.5703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0503 -2.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7668 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4792 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4792 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7648 -1.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4792 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 2 0 0 0 0 20 23 1 0 0 0 0 M END " f 8 10 0 0 0 0 11 NA 5 1 InChI=1S/C18H28N4O/c1-3-5-13-22(14-6-4-2)15-12-19-18-20-17(21-23-18)16-10-8-7-9-11-16/h7-11H,3-6,12-15H2,1-2H3,(H,19,20,21) CCCCN(CCCC)CCNC1=NC(=NO1)C1=CC=CC=C1 11 VYWQZAARVNRSTR-UHFFFAOYSA-N 1887 C25H36O5 416.558 2256 4.74 -4.98 4598-67-8 80.67 0 pregnenolone succinate -olone " -INDIGO-08151712102D 33 36 0 0 0 0 0 0 0 0999 V2000 -0.7144 -2.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -3.6378 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0020 -3.2222 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7144 -4.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 -3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -3.6378 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0020 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -4.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 -4.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -3.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -3.2222 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7124 -4.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -4.4689 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4248 -2.3890 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8496 -3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8537 -4.8804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -1.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -1.9734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8496 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -2.8128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -4.0472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -4.0472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5677 -4.4671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2826 -4.8788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5669 -3.6421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9967 -4.4656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7116 -4.8773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4256 -4.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7125 -5.7023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 25 1 6 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 24 1 1 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 14 9 1 0 0 0 0 14 10 1 0 0 0 0 15 11 1 0 0 0 0 11 16 1 0 0 0 0 11 26 1 6 0 0 0 15 13 1 0 0 0 0 14 17 1 1 0 0 0 15 18 1 1 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 1 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 17 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 M END " A 21-carbon steroid, derived from CHOLESTEROL and found in steroid hormone-producing tissues. Pregnenolone is the precursor to GONADAL STEROID HORMONES and the adrenal CORTICOSTEROIDS. f 0 20 5 0 0 3 6 NA 5 1 InChI=1S/C25H36O5/c1-15(26)19-6-7-20-18-5-4-16-14-17(30-23(29)9-8-22(27)28)10-12-24(16,2)21(18)11-13-25(19,20)3/h4,17-21H,5-14H2,1-3H3,(H,27,28)/t17-,18-,19+,20-,21-,24-,25+/m0/s1 CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)CCC(O)=O 23 OZZAYJQNMKMUSD-DMISRAGPSA-N 1888 C21H32O2 316.485 468 4.25 -4.45 17021-26-0 37.3 0 calusterone -ster- " -INDIGO-08151712102D 26 29 0 0 0 0 0 0 0 0999 V2000 1.4269 -4.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -4.0554 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7124 -3.2242 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -4.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.8087 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4248 -2.8087 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7124 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -3.2242 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -1.9775 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8496 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -4.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -2.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -1.5620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8496 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -3.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8537 -4.4689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -2.3992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -3.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 6 3 1 0 0 0 0 3 24 1 1 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 25 1 6 0 0 0 10 6 1 0 0 0 0 6 11 1 0 0 0 0 6 26 1 6 0 0 0 8 7 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 1 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 1 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 14 20 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 6 0 0 0 17 22 1 1 0 0 0 19 20 1 0 0 0 0 19 23 2 0 0 0 0 M END " was MH 1975-92 (see under METHYLTESTOSTERONE 1975-90); use METHYLTESTOSTERONE to search CALUSTERONE 1975-92 f 0 18 3 0 0 1 0 NA 2 1 InChI=1S/C21H32O2/c1-13-11-14-12-15(22)5-8-19(14,2)16-6-9-20(3)17(18(13)16)7-10-21(20,4)23/h12-13,16-18,23H,5-11H2,1-4H3/t13-,16-,17-,18+,19-,20-,21-/m0/s1 C[C@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@H]12 21 IVFYLRMMHVYGJH-PVPPCFLZSA-N 1889 C12H10F3N3O4 317.224 1933 1.71 -4.88 63612-50-0 92.55 0 nilutamide 3 -lutamide " -INDIGO-08151712102D 22 23 0 0 0 0 0 0 0 0999 V2000 0.5009 -4.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2136 -4.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2136 -5.5688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5009 -5.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2154 -5.5688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2154 -4.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9280 -4.3312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0143 -3.5108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 -3.3393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2337 -4.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6817 -4.6668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4012 -2.9587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8533 -5.4738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9298 -4.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9298 -5.9813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9298 -3.5062 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6443 -4.7438 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6443 -3.9187 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6443 -5.5687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9298 -6.8063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9482 -3.6412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8171 -4.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 11 13 2 0 0 0 0 6 14 1 0 0 0 0 5 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 2 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 M CHG 2 15 1 19 -1 M END " Nilutamide ia a nonsteroidal, orally active antiandrogen. Nilutamide has demonstrated antiandrogenic activity without other hormonal (estrogen, progesterone, mineralocorticoid, and glucocorticoid) effects. In vitro, nilutamide blocks the effects of testosterone at the androgen receptor level. In vivo, nilutamide interacts with the androgen receptor and prevents the normal androgenic response. f 6 4 2 0 3 2 3 NA 7 1 InChI=1S/C12H10F3N3O4/c1-11(2)9(19)17(10(20)16-11)6-3-4-8(18(21)22)7(5-6)12(13,14)15/h3-5H,1-2H3,(H,16,20) CC1(C)NC(=O)N(C1=O)C1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F 14 3 XWXYUMMDTVBTOU-UHFFFAOYSA-N OFP 1892 C20H15NO3 317.344 2038 2.49 -4.4 125-13-3 69.56 0 oxyphenisatine " -INDIGO-08151712102D 24 27 0 0 0 0 0 0 0 0999 V2000 0.7104 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -3.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7186 -2.3747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1475 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -3.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -3.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -3.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -1.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1475 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8620 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -4.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -4.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -3.6113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1455 -2.3747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8620 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -4.7290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1475 -3.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -5.5540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 -3.6113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 14 20 2 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 M END " f 18 1 1 0 0 1 2 NA 4 3 InChI=1S/C20H15NO3/c22-15-9-5-13(6-10-15)20(14-7-11-16(23)12-8-14)17-3-1-2-4-18(17)21-19(20)24/h1-12,22-23H,(H,21,24) OC1=CC=C(C=C1)C1(C(=O)NC2=C1C=CC=C2)C1=CC=C(O)C=C1 23 SJDACOMXKWHBOW-UHFFFAOYSA-N 1893 C18H23NO4 317.385 806 1.47 -3.76 71771-90-9 70.95 0 denopamine -opamine " -INDIGO-08151712102D 23 24 0 0 1 0 0 0 0 0999 V2000 -0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 6 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 6 20 1 0 0 0 0 20 21 2 0 0 0 0 3 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 M END " f 12 6 0 0 0 0 8 NA 5 3 InChI=1S/C18H23NO4/c1-22-17-8-3-13(11-18(17)23-2)9-10-19-12-16(21)14-4-6-15(20)7-5-14/h3-8,11,16,19-21H,9-10,12H2,1-2H3/t16-/m0/s1 COC1=CC=C(CCNC[C@H](O)C2=CC=C(O)C=C2)C=C1OC 12 VHSBBVZJABQOSG-INIZCTEOSA-N 1895 C18H23NO4 317.385 237 1.65 -3.58 128470-16-6 92.95 0 arbutamine " -INDIGO-08151712102D 23 24 0 0 0 0 0 0 0 0999 V2000 -2.1468 -1.5630 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4319 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1468 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8617 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 -1.5630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8617 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5786 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5786 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2915 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7129 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5786 -4.0395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2915 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4278 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0064 -3.2140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1427 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8576 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8576 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5745 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5745 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2874 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2874 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0044 -3.2140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 1 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 M END " f 12 6 0 0 0 0 8 NA 5 5 InChI=1S/C18H23NO4/c20-15-7-4-13(5-8-15)3-1-2-10-19-12-18(23)14-6-9-16(21)17(22)11-14/h4-9,11,18-23H,1-3,10,12H2/t18-/m0/s1 O[C@@H](CNCCCCC1=CC=C(O)C=C1)C1=CC(O)=C(O)C=C1 12 IIRWWTKISYTTBL-SFHVURJKSA-N OFM 1897 C19H27NO3 317.429 2609 3.27 -2.94 58-46-8 38.77 0 tetrabenazine 22 " -INDIGO-08151712102D 24 26 0 0 0 0 0 0 0 0999 V2000 -2.8599 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5744 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7985 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7145 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5744 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -1.9735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5744 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.6235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 9 6 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 24 1 1 0 0 0 10 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 18 15 1 0 0 0 0 18 17 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 1 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 M END " A drug formerly used as an antipsychotic and treatment of various movement disorders. Tetrabenazine blocks neurotransmitter uptake into adrenergic storage vesicles and has been used as a high affinity label for the vesicle transport system. f 6 12 1 0 0 1 4 NA 4 0 InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3/t14-,16-/m0/s1 COC1=CC2=C(C=C1OC)[C@@H]1CC(=O)[C@@H](CC(C)C)CN1CC2 16 11 MKJIEFSOBYUXJB-HOCLYGCPSA-N OFP 1898 C19H27NO3 317.429 1886 4.3 -4.57 105816-04-4 66.4 0 nateglinide 27 -gli- " -INDIGO-08151712102D 23 24 0 0 0 0 0 0 0 0999 V2000 -0.3583 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.3870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0707 -1.9735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0727 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4996 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9285 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9306 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9285 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 5 2 1 1 0 0 0 4 1 1 1 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 15 10 1 0 0 0 0 15 11 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 15 18 1 6 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 2 0 0 0 0 20 23 1 0 0 0 0 M END " A phenylalanine and cyclohexane derivative that acts as a hypoglycemic agent by stimulating the release of insulin from the pancreas. It is used in the treatment of TYPE 2 DIABETES. f 6 11 2 0 0 2 6 NA 4 2 InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15-,16-,17-/m1/s1 CC(C)[C@H]1CC[C@@H](CC1)C(=O)N[C@H](CC1=CC=CC=C1)C(O)=O 13 14 OELFLUMRDSZNSF-BRWVUGGUSA-N OFP 1899 C23H27N 317.476 444 6.74 -6.62 101828-21-1 3.24 1 butenafine 18 " -INDIGO-08151712102D 24 26 0 0 0 0 0 0 0 0999 V2000 1.0727 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -4.0370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -5.6891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3603 -5.6891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -6.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3603 -6.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -6.9358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -6.9358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 -5.6891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 -6.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 11 14 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 15 19 1 0 0 0 0 16 19 2 0 0 0 0 17 20 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 M END " studied on experimental dermatophytosis f 16 7 0 0 0 0 5 NA 1 0 InChI=1S/C23H27N/c1-23(2,3)21-14-12-18(13-15-21)16-24(4)17-20-10-7-9-19-8-5-6-11-22(19)20/h5-15H,16-17H2,1-4H3 CN(CC1=CC=C(C=C1)C(C)(C)C)CC1=CC=CC2=CC=CC=C12 17 18 ABJKWBDEJIDSJZ-UHFFFAOYSA-N OFP 1900 C20H33N2O 317.496 1371 1.41 -5.79 6004-98-4 23.47 0 hexocyclium " -INDIGO-08151712102D 23 25 0 0 0 0 0 0 0 0999 V2000 -0.3583 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5820 -1.7755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 M CHG 1 21 1 M END " t 6 14 0 0 0 0 4 NA 3 1 InChI=1S/C20H33N2O/c1-22(2)15-13-21(14-16-22)17-20(23,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3,5-6,9-10,19,23H,4,7-8,11-17H2,1-2H3/q+1 C[N+]1(C)CCN(CC(O)(C2CCCCC2)C2=CC=CC=C2)CC1 14 ZRYHPQCHHOKSMD-UHFFFAOYSA-N OFM 1901 C21H35NO 317.517 188 6.24 -5.61 78613-35-1 12.47 1 amorolfine " -INDIGO-08151712102D 23 24 0 0 0 0 0 0 0 0999 V2000 0.3521 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3623 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0666 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0768 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3623 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0666 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7830 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7912 -2.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7830 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4955 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7912 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5057 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4955 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5057 -1.5620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2201 -2.7984 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2099 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5057 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2201 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9346 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9325 -1.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2099 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9243 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9325 -2.7861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 14 11 1 0 0 0 0 15 12 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 6 0 0 0 14 18 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 6 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 20 23 1 0 0 0 0 M END " t 6 15 0 0 0 0 6 NA 2 0 InChI=1S/C21H35NO/c1-7-21(5,6)20-10-8-19(9-11-20)12-16(2)13-22-14-17(3)23-18(4)15-22/h8-11,16-18H,7,12-15H2,1-6H3/t16?,17-,18+ CCC(C)(C)C1=CC=C(CC(C)CN2C[C@H](C)O[C@H](C)C2)C=C1 10 MQHLMHIZUIDKOO-AYHJJNSGSA-N 1902 C19H24ClNO 317.86 1652 4.87 -5.02 5668-06-4 12.47 0 mecloxamine " -INDIGO-08151712102D 22 23 0 0 0 0 0 0 0 0999 V2000 -0.3582 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -4.4485 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 M END " f 12 7 0 0 1 0 6 NA 2 0 InChI=1S/C19H24ClNO/c1-15(14-21(3)4)22-19(2,16-8-6-5-7-9-16)17-10-12-18(20)13-11-17/h5-13,15H,14H2,1-4H3 CC(CN(C)C)OC(C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1 12 WILANEPAIMJUCP-UHFFFAOYSA-N 1903 C16H15FN2O4 318.304 2070 -1.19 -2.12 127045-41-4 92.86 0 pazufloxacin -floxacin " -INDIGO-01021810582D 23 26 0 0 0 0 0 0 0 0999 V2000 -3.8009 -1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5154 -1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5154 -2.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8009 -2.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0864 -2.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0864 -1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3720 -1.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3720 -2.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6575 -2.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6575 -1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3720 -3.6241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0864 0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8009 -0.3241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3720 -0.3241 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9430 -2.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2286 -2.3866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9430 -3.6241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2298 -1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9443 -1.5616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8174 -0.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6423 -0.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2298 -2.7991 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6575 0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 7 10 1 0 0 0 0 5 8 1 0 0 0 0 7 6 1 0 0 0 0 8 11 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 1 1 0 0 0 0 7 14 1 0 0 0 0 9 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 18 20 1 0 0 0 0 21 18 1 0 0 0 0 3 22 1 0 0 0 0 14 23 1 6 0 0 0 M END " f 6 6 4 0 1 2 2 NA 6 2 InChI=1S/C16H15FN2O4/c1-7-6-23-14-11(16(18)2-3-16)10(17)4-8-12(14)19(7)5-9(13(8)20)15(21)22/h4-5,7H,2-3,6,18H2,1H3,(H,21,22)/t7-/m0/s1 C[C@H]1COC2=C(C(F)=CC3=C2N1C=C(C(O)=O)C3=O)C1(N)CC1 20 XAGMUUZPGZWTRP-ZETCQYMHSA-N 1904 C20H14O4 318.328 2135 2.58 -4.51 77-09-8 66.76 0 phenolphthalein " -INDIGO-08151712102D 24 27 0 0 0 0 0 0 0 0999 V2000 -0.7165 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1474 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -3.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7185 -3.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1474 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8619 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -4.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7103 -4.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -4.0247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -2.7861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8619 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -5.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7103 -5.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -4.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -3.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -5.5539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1474 -4.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -6.3789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8598 -4.4361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 17 21 2 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 M END " An acid-base indicator which is colorless in acid solution, but turns pink to red as the solution becomes alkaline. It is used medicinally as a cathartic. f 18 1 1 0 0 1 2 NA 4 2 InChI=1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H OC1=CC=C(C=C1)C1(OC(=O)C2=C1C=CC=C2)C1=CC=C(O)C=C1 23 KJFMBFZCATUALV-UHFFFAOYSA-N 1905 C15H21F3N2O2 318.34 1230 2.77 -4.64 54739-18-3 56.84 0 fluvoxamine 26 " -INDIGO-08151712102D 22 22 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5744 -3.2120 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2714 -4.3379 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4464 -4.3379 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 M END " A selective serotonin reuptake inhibitor that is used in the treatment of DEPRESSION and a variety of ANXIETY DISORDERS. Because of its high affinity at the sigma-1 receptor, the drug was evaluated whether could prevent clinical deterioration in patients with COVID-19. At the moment, there are insufficient data to recommend either for or against use of fluvoxamine for the treatment of COVID-19. f 6 8 1 0 3 1 10 NA 4 1 InChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3/b20-14+ COCCCC\C(=N/OCCN)C1=CC=C(C=C1)C(F)(F)F 7 16 CJOFXWAVKWHTFT-XSFVSMFZSA-N OFP 1907 C18H24NO4 318.392 1757 -2.67 -4.39 13265-10-6 59.06 0 methscopolamine 12 " -INDIGO-08151712102D 23 26 0 0 0 0 0 0 0 0999 V2000 0.7329 -1.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7006 -2.6826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6206 -2.9357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6679 -3.9912 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6070 -1.7088 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6070 -3.9912 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9963 -3.3195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2807 -2.3804 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6679 -1.7088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2807 -3.3195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9963 -2.3804 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2838 -1.9680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4287 -2.3804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1412 -1.9680 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4287 -3.2440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1412 -1.1453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8557 -2.3804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8557 -0.7349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5662 -1.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8557 -3.2032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2807 -2.3804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5662 -3.6135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2807 -3.2032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 6 4 1 0 0 0 0 4 7 1 6 0 0 0 5 2 1 0 0 0 0 8 5 1 0 0 0 0 5 9 1 6 0 0 0 8 6 1 0 0 0 0 6 10 1 1 0 0 0 11 7 1 0 0 0 0 8 10 1 1 0 0 0 11 9 1 0 0 0 0 11 12 1 6 0 0 0 12 13 1 0 0 0 0 14 13 1 1 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 M CHG 1 2 1 M END " A muscarinic antagonist used to study binding characteristics of muscarinic cholinergic receptors. f 6 11 1 0 0 1 5 NA 5 1 InChI=1S/C18H24NO4/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11/h3-7,12-17,20H,8-10H2,1-2H3/q+1/t12-,13-,14-,15+,16-,17+/m1/s1 C[N+]1(C)[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1 19 7 LZCOQTDXKCNBEE-IKIFYQGPSA-N OFP 1908 C23H37NO6 423.55 2687 5634-42-4 66.43 tocamphyl f NA 1910 C20H30O3 318.457 2031 3.78 -3.75 145-12-0 57.53 0 oxymesterone -sterone " -INDIGO-08151712102D 26 29 0 0 0 0 0 0 0 0999 V2000 -0.7124 -2.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -3.2243 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -2.8087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7124 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -3.2243 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -1.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -4.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 -3.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -2.8087 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7124 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -5.2960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -1.9776 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8517 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8517 -4.4690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -1.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -1.5620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8517 -1.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -2.3993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -3.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 25 1 6 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 24 1 1 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 26 1 6 0 0 0 16 13 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 1 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 6 0 0 0 20 23 1 1 0 0 0 M END " f 0 17 3 0 0 1 0 NA 3 2 InChI=1S/C20H30O3/c1-18-9-8-16(21)17(22)15(18)5-4-12-13(18)6-10-19(2)14(12)7-11-20(19,3)23/h12-14,22-23H,4-11H2,1-3H3/t12-,13+,14+,18-,19+,20+/m1/s1 C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C(O)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C 21 RXXBBHGCAXVBES-XMUHMHRVSA-N 1911 C19H30N2O2 318.461 3025 4.41 -3 479-81-2 32.78 0 bietamiverine -verine " -INDIGO-08151712102D 24 25 0 0 0 0 0 0 0 0999 V2000 -1.0727 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5017 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5017 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.5610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 1 24 1 0 0 0 0 M END " t 6 12 1 0 0 1 9 NA 4 0 InChI=1S/C19H30N2O2/c1-3-20(4-2)15-16-23-19(22)18(17-11-7-5-8-12-17)21-13-9-6-10-14-21/h5,7-8,11-12,18H,3-4,6,9-10,13-16H2,1-2H3 CCN(CC)CCOC(=O)C(N1CCCCC1)C1=CC=CC=C1 12 JGTJANXYSNVLMQ-UHFFFAOYSA-N 1912 C18H24NO2S 318.45 2660 0.32 -5.25 6252-92-2 29.46 0 tiemonium " -INDIGO-08151712102D 22 24 0 0 0 0 0 0 0 0999 V2000 -0.7615 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4760 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7615 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6694 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7421 -4.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1291 -3.1199 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4760 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3839 -3.6235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5733 -4.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8128 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4760 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3839 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3839 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0963 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7615 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0963 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8128 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8128 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 12 13 2 0 0 0 0 14 19 2 0 0 0 0 15 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 21 22 1 0 0 0 0 M CHG 1 11 1 M END " t 10 8 0 0 0 0 5 NA 3 1 InChI=1S/C18H24NO2S/c1-19(11-13-21-14-12-19)10-9-18(20,17-8-5-15-22-17)16-6-3-2-4-7-16/h2-8,15,20H,9-14H2,1H3/q+1 C[N+]1(CCC(O)(C2=CC=CS2)C2=CC=CC=C2)CCOCC1 15 HJDYAOBDPZQHOD-UHFFFAOYSA-N 1913 C21H34O2 318.501 997 4.51 -5.37 128-20-1 37.3 0 eltanolone -olone " -INDIGO-08151712102D 27 30 0 0 0 0 0 0 0 0999 V2000 -0.7145 -2.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.6378 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0021 -3.2222 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7145 -4.4690 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4269 -3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -3.6378 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0021 -2.3891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -4.8846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -4.8846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -3.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -3.2222 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7124 -4.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -4.4690 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4248 -2.3891 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8497 -3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8538 -4.8805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -1.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1373 -1.9735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8497 -2.3891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1373 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -2.8128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -4.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -4.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.2940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 25 1 6 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 27 1 1 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 24 1 1 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 14 9 1 0 0 0 0 14 10 1 0 0 0 0 15 11 1 0 0 0 0 11 16 1 0 0 0 0 11 26 1 6 0 0 0 15 13 1 0 0 0 0 14 17 1 6 0 0 0 15 18 1 1 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 1 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 M END " A pregnane found in the urine of pregnant women and sows. It has anesthetic, hypnotic, and sedative properties. f 0 20 1 0 0 1 1 NA 2 1 InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15-,16+,17-,18+,19+,20+,21-/m1/s1 CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 20 AURFZBICLPNKBZ-YZRLXODZSA-N 1914 C21H36NO 318.524 2737 1.32 -7.32 60-49-1 20.23 0 tridihexethyl " -INDIGO-08151712102D 23 24 0 0 0 0 0 0 0 0999 V2000 0.3501 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3623 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3501 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0666 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3644 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3623 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0666 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0768 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3644 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0768 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4955 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7933 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0768 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7831 -2.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0768 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4955 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7933 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -1.9857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3623 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 13 19 1 0 0 0 0 14 20 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 M CHG 1 11 1 M END " synonym Pathilon refers to chloride; RN given refers to parent cpd; structure t 6 15 0 0 0 0 8 NA 2 1 InChI=1S/C21H36NO/c1-4-22(5-2,6-3)18-17-21(23,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7,9-10,13-14,20,23H,4-6,8,11-12,15-18H2,1-3H3/q+1 CC[N+](CC)(CC)CCC(O)(C1CCCCC1)C1=CC=CC=C1 10 NPRHVSBSZMAEIN-UHFFFAOYSA-N OFM 1915 C7H9ClO6P2S 318.6 2666 1.83 -1.66 89987-06-4 115.06 0 tiludronic acid -dronic acid " -INDIGO-08151712102D 17 17 0 0 0 0 0 0 0 0999 V2000 1.0707 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.4515 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7852 -1.4515 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -2.6879 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3737 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -1.8629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1987 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2457 -2.6879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7852 -3.1015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6592 -3.4024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.1015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5017 -3.1015 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 2 0 0 0 0 5 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 M END " a bone resorption inhibitor; an antihypercalcemic agent; used in the tratment of Paget's disease; used in the treatment and prevention of osteoporosis; structure given in first source f 6 1 0 0 1 0 4 NA 6 4 InChI=1S/C7H9ClO6P2S/c8-5-1-3-6(4-2-5)17-7(15(9,10)11)16(12,13)14/h1-4,7H,(H2,9,10,11)(H2,12,13,14) OP(O)(=O)C(SC1=CC=C(Cl)C=C1)P(O)(O)=O 8 DKJJVAGXPKPDRL-UHFFFAOYSA-N OFM 1916 C16H15ClN2OS 318.82 718 3.03 -4.77 33671-46-4 32.67 0 clotiazepam -azepam " -INDIGO-08151712102D 21 23 0 0 0 0 0 0 0 0999 V2000 -0.8516 -5.8713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0379 -5.0688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3931 -4.5529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8404 -4.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3931 -3.7279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0359 -4.5529 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3481 -5.5355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1966 -4.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0379 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3235 -3.3143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0359 -3.7279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8404 -3.3983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0379 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7503 -3.3143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7503 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3214 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4648 -3.7279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4648 -2.3870 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7503 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3214 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0379 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 11 2 0 0 0 0 11 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 M END " f 10 4 2 0 1 2 2 NA 3 0 InChI=1S/C16H15ClN2OS/c1-3-10-8-12-15(11-6-4-5-7-13(11)17)18-9-14(20)19(2)16(12)21-10/h4-8H,3,9H2,1-2H3 CCC1=CC2=C(S1)N(C)C(=O)CN=C2C1=C(Cl)C=CC=C1 18 CHBRHODLKOZEPZ-UHFFFAOYSA-N 1936 C18H24O3S 320.45 860 4.18 -5.48 14992-59-7 54.37 0 dibunate " -INDIGO-08151712102D 22 23 0 0 0 0 0 0 0 0999 V2000 0.7126 -1.4518 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3010 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1126 -1.4518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4273 -1.0382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -2.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -2.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.5241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -2.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -2.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -3.5241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -3.9398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -3.9398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -2.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8545 -2.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -1.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8545 -1.8675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -3.5241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1399 -3.9357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8545 -3.5241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1399 -4.7610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8545 -4.3494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 13 2 0 0 0 0 12 18 1 0 0 0 0 14 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 M END " f 10 8 0 0 0 0 3 NA 3 1 InChI=1S/C18H24O3S/c1-17(2,3)13-8-9-14-12(11-13)7-10-15(18(4,5)6)16(14)22(19,20)21/h7-11H,1-6H3,(H,19,20,21) CC(C)(C)C1=CC=C2C(C=CC(=C2S(O)(=O)=O)C(C)(C)C)=C1 13 WBEBQCINXJDZCX-UHFFFAOYSA-N 1917 C17H19ClN2S 318.86 621 5.5 -4.88 50-53-3 6.48 1 chlorpromazine 77 " -INDIGO-08151712102D 21 23 0 0 0 0 0 0 0 0999 V2000 -3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 4.1250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 7 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 15 21 1 0 0 0 0 M END " The prototypical phenothiazine antipsychotic drug. Like the other drugs in this class chlorpromazine's antipsychotic actions are thought to be due to long-term adaptation by the brain to blocking DOPAMINE RECEPTORS. Chlorpromazine has several other actions and therapeutic uses, including as an antiemetic and in the treatment of intractable hiccup. f 12 5 0 0 1 0 4 NA 2 0 InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3 CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2 16 30 ZPEIMTDSQAKGNT-UHFFFAOYSA-N OFP 1918 C9H23NO7P2 319.231 1404 -1.52 -1.38 114084-78-5 138.53 0 ibandronic acid 14 -dronic acid " -INDIGO-08151712102D 19 18 0 0 0 0 0 0 0 0999 V2000 1.7605 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 1.4289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0474 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7618 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4763 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1908 2.2539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0638 2.5559 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.6513 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7783 2.9684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3493 2.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8888 1.1270 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 8.6033 1.5395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3013 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1743 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 10 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 M END " Aminobisphosphonate that is a potent inhibitor of BONE RESORPTION. It is used in the treatment of HYPERCALCEMIA associated with malignancy, for the prevention of fracture and bone complications in patients with breast cancer and bone metastases, and for the treatment and prevention of POSTMENOPAUSAL OSTEOPOROSIS. f 0 9 0 0 0 0 9 NA 8 5 InChI=1S/C9H23NO7P2/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17) CCCCCN(C)CCC(O)(P(O)(O)=O)P(O)(O)=O 2 14 MPBVHIBUJCELCL-UHFFFAOYSA-N OFP 1920 C16H19BrN2 319.246 408 3.3 -4.4 86-22-6 16.13 0 brompheniramine 129 " -INDIGO-08151712102D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.3583 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -4.8620 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 17 19 1 0 0 0 0 M END " Histamine H1 antagonist used in treatment of allergies, rhinitis, and urticaria. t 11 5 0 0 1 0 5 NA 2 0 InChI=1S/C16H19BrN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3 CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1 12 129 ZDIGNSYAACHWNL-UHFFFAOYSA-N OFP 1921 C16H18FN3O3 319.336 1967 -0.53 -2.5 70458-96-7 72.88 0 norfloxacin -floxacin " -INDIGO-08151712102D 23 25 0 0 0 0 0 0 0 0999 V2000 1.0706 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7830 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -3.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3541 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7830 -3.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -3.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3541 -3.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -3.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -4.4607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -3.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7830 -1.9775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2119 -3.2201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -4.4586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7830 -3.6336 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7830 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4955 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4955 -0.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2119 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2119 -1.1525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 23 1 0 0 0 0 M END " A synthetic fluoroquinolone (FLUOROQUINOLONES) with broad-spectrum antibacterial activity against most gram-negative and gram-positive bacteria. Norfloxacin inhibits bacterial DNA GYRASE. f 6 6 4 0 1 2 3 NA 6 2 InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23) CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNCC1 17 OGJPXUAPXNRGGI-UHFFFAOYSA-N OFM 1923 C21H21NO2 319.404 2019 4.65 -4.28 26020-55-3 25.61 0 oxetorone " -INDIGO-08151712102D 24 27 0 0 0 0 0 0 0 0999 V2000 0.3522 -3.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 -2.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3604 -2.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0648 -2.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3604 -1.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -2.7562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0648 -1.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7774 -2.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 -1.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0635 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 -2.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7679 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7774 -1.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4900 -2.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5003 -1.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5003 -2.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4900 -1.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2129 -1.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2129 -2.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 -4.4065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 -4.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 -5.6440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7811 -6.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 -6.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 9 11 2 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 11 16 1 0 0 0 0 13 17 1 0 0 0 0 14 17 2 0 0 0 0 15 18 2 0 0 0 0 16 19 2 0 0 0 0 18 19 1 0 0 0 0 1 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 M END " treatment of migraine; RN given refers to parent cpd; structure f 14 5 2 0 0 0 3 NA 3 0 InChI=1S/C21H21NO2/c1-22(2)13-7-10-17-15-8-3-5-11-19(15)23-14-18-16-9-4-6-12-20(16)24-21(17)18/h3-6,8-12H,7,13-14H2,1-2H3 CN(C)CCC=C1C2=C(COC3=CC=CC=C13)C1=C(O2)C=CC=C1 21 VZVRZTZPHOHSCK-UHFFFAOYSA-N 1924 C15H13NO3S2 319.39 1021 2.43 -4.7 82159-09-9 57.61 0 epalrestat -restat " -INDIGO-08151712102D 21 22 0 0 0 0 0 0 0 0999 V2000 -4.5080 -0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2225 -1.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2225 -1.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5080 -2.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7936 -1.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7936 -1.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0791 -2.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3646 -1.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6502 -2.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3646 -1.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9357 -1.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1820 -2.2802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3700 -1.6671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0425 -0.9526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8494 -1.1242 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0105 -3.0871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1905 -1.7533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2930 -0.1990 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6754 -1.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4959 -1.1721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3398 -0.3322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 M END " f 6 2 7 0 0 3 4 NA 4 1 InChI=1S/C15H13NO3S2/c1-10(7-11-5-3-2-4-6-11)8-12-14(19)16(9-13(17)18)15(20)21-12/h2-8H,9H2,1H3,(H,17,18)/b10-7+,12-8- C\C(\C=C1/SC(=S)N(CC(O)=O)C1=O)=C/C1=CC=CC=C1 16 CHNUOJQWGUIOLD-NFZZJPOKSA-N 1926 C19H29NO3 319.445 3122 3.75 -2.96 78853-39-1 49.77 0 cyclodrine -drine " -INDIGO-08151712102D 23 24 0 0 0 0 0 0 0 0999 V2000 -1.0727 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1187 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3255 -1.8813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9785 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 2 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 15 18 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 M END " f 6 12 1 0 0 1 9 NA 4 1 InChI=1S/C19H29NO3/c1-3-20(4-2)14-15-23-18(21)17(16-10-6-5-7-11-16)19(22)12-8-9-13-19/h5-7,10-11,17,22H,3-4,8-9,12-15H2,1-2H3 CCN(CC)CCOC(=O)C(C1=CC=CC=C1)C1(O)CCCC1 12 LMKPHJYTFHAGHK-UHFFFAOYSA-N 1927 C14H10ClN3S2 319.83 3979 2.78 -3.51 101530-10-3 41.61 0 lanoconazole -conazole " -INDIGO-08151712102D 20 22 0 0 0 0 0 0 0 0999 V2000 -0.2912 -3.2399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0876 -3.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2928 -2.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0768 -4.0365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0185 -1.8663 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0998 -2.6256 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5994 -4.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7339 -4.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6386 -1.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3148 -1.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3844 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4226 -5.3270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8845 -2.8130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6154 -0.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6154 1.1080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0991 0.6955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0991 -0.1295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3298 -0.1295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3298 0.6955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8136 -0.5420 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 9 5 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 2 13 3 0 0 0 0 9 14 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 18 19 2 0 0 0 0 15 19 1 0 0 0 0 17 14 2 0 0 0 0 14 18 1 0 0 0 0 17 20 1 0 0 0 0 M END " t 9 2 2 1 1 0 2 NA 3 0 InChI=1S/C14H10ClN3S2/c15-11-4-2-1-3-10(11)13-8-19-14(20-13)12(7-16)18-6-5-17-9-18/h1-6,9,13H,8H2/b14-12+ ClC1=C(C=CC=C1)C1CS\C(S1)=C(\C#N)N1C=CN=C1 17 ZRTQSJFIDWNVJW-WYMLVPIESA-N 1928 C18H26ClN3 319.88 607 5.06 -4.26 54-05-7 28.16 1 chloroquine 4 -quine " -INDIGO-08151712102D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.0751 -3.2252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3604 -3.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0751 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -3.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3604 -4.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3625 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -3.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5003 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3625 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7836 -3.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0751 -0.7372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5003 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2129 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4983 -3.6368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2129 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2129 -3.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4983 -4.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9297 -0.7392 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9276 -3.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2129 -4.8757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 11 13 2 0 0 0 0 12 16 1 0 0 0 0 14 17 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 M END " The prototypical antimalarial agent with a mechanism that is not well understood. It has also been used to treat rheumatoid arthritis, systemic lupus erythematosus, and in the systemic therapy of amebic liver abscesses. In March 2020, FDA issued an emergency use authorization (EUA) for hydroxychloroquine and chloroquine in the treatment of COVID-10. EUA was revoked in June 2020. Data from various published randomized, controlled clinical trials and retrospective, cohort studies have not substantiated initial reports of efficacy of 4-aminoquinoline antimalarials for treatment of COVID-19. t 9 9 0 0 1 0 8 NA 3 1 InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21) CCN(CC)CCCC(C)NC1=CC=NC2=CC(Cl)=CC=C12 11 4 WHTVZRBIWZFKQO-UHFFFAOYSA-N OFP 1931 C15H17FN4O3 320.324 1013 -1.34 -2.47 74011-58-8 85.77 0 enoxacin -oxacin " -INDIGO-08151712102D 23 25 0 0 0 0 0 0 0 0999 V2000 -1.0706 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7830 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -3.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7830 -3.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -3.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -3.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -4.4607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -3.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7830 -1.9775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2119 -3.2201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -4.4586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7830 -3.6337 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7830 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2119 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -0.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2119 -1.1525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 23 1 0 0 0 0 M END " A broad-spectrum 6-fluoronaphthyridinone antibacterial agent that is structurally related to NALIDIXIC ACID. f 5 6 4 0 1 2 3 NA 7 2 InChI=1S/C15H17FN4O3/c1-2-19-8-10(15(22)23)12(21)9-7-11(16)14(18-13(9)19)20-5-3-17-4-6-20/h7-8,17H,2-6H2,1H3,(H,22,23) CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(N=C12)N1CCNCC1 17 IDYZIJYBMGIQMJ-UHFFFAOYSA-N OFM 1932 C17H20O6 320.341 1860 2.29 -3.96 37415-62-6 93.06 0 mycophenolic acid 22 " -INDIGO-08151712102D 23 24 0 0 0 0 0 0 0 0999 V2000 1.7871 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -2.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 M END " Compound derived from Penicillium stoloniferum and related species. It blocks de novo biosynthesis of purine nucleotides by inhibition of the enzyme inosine monophosphate dehydrogenase (IMP DEHYDROGENASE). Mycophenolic acid exerts selective effects on the immune system in which it prevents the proliferation of T-CELLS, LYMPHOCYTES, and the formation of antibodies from B-CELLS. It may also inhibit recruitment of LEUKOCYTES to sites of INFLAMMATION. f 6 7 4 0 0 2 6 NA 6 2 InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+ COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C 13 11 HPNSFSBZBAHARI-RUDMXATFSA-N OFP 1933 C16H20N2O5 320.345 3193 2.74 -2.42 27511-99-5 76.15 0 eterobarb -barb- " -INDIGO-08151712102D 23 24 0 0 0 0 0 0 0 0999 V2000 0.7124 -4.7084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0082 -5.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 20 23 1 0 0 0 0 M END " f 6 7 3 0 0 3 6 NA 7 0 InChI=1S/C16H20N2O5/c1-4-16(12-8-6-5-7-9-12)13(19)17(10-22-2)15(21)18(11-23-3)14(16)20/h5-9H,4,10-11H2,1-3H3 CCC1(C(=O)N(COC)C(=O)N(COC)C1=O)C1=CC=CC=C1 15 DACOQFZGGLCXMA-UHFFFAOYSA-N 1935 C20H20N2O2 320.392 1169 3.3 -3.48 30748-29-9 40.62 0 feprazone -azone " -INDIGO-08151712102D 24 26 0 0 0 0 0 0 0 0999 V2000 1.1137 -5.1650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6408 -4.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9069 -3.7176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1924 -4.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2538 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6213 -3.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9069 -4.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4299 -3.7176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2538 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6213 -2.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3379 -3.7176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6213 -4.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2140 -3.4617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4627 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9663 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3379 -2.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0503 -3.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3358 -4.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4627 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9663 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0503 -2.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0503 -4.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3358 -5.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2538 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 2 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 16 21 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 2 0 0 0 0 20 24 1 0 0 0 0 M END " A pyrazole that has analgesic, anti-inflammatory, and antipyretic properties. It has been used in mild to moderate pain, fever, and inflammation associated with musculoskeletal and joint disorders. (From Martindale, The Extra Pharmacopoeia, 30th ed, p15) f 12 4 4 0 0 2 4 NA 4 0 InChI=1S/C20H20N2O2/c1-15(2)13-14-18-19(23)21(16-9-5-3-6-10-16)22(20(18)24)17-11-7-4-8-12-17/h3-13,18H,14H2,1-2H3 CC(C)=CCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1 20 RBBWCVQDXDFISW-UHFFFAOYSA-N 1937 C19H32N2O2 320.477 472 4.72 -3.68 54-30-8 41.57 0 camylofin -verine " -INDIGO-08151712102D 23 23 0 0 0 0 0 0 0 0999 V2000 -1.0727 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4995 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4995 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 M END " t 6 12 1 0 0 1 12 NA 4 1 InChI=1S/C19H32N2O2/c1-5-21(6-2)14-13-20-18(17-10-8-7-9-11-17)19(22)23-15-12-16(3)4/h7-11,16,18,20H,5-6,12-15H2,1-4H3 CCN(CC)CCNC(C(=O)OCCC(C)C)C1=CC=CC=C1 8 RYOOHIUJEJZCFT-UHFFFAOYSA-N 1938 C17H22NOS2 320.49 2667 0.37 -4.63 35035-05-3 9.23 0 timepidium " -INDIGO-08151712102D 21 23 0 0 0 0 0 0 0 0999 V2000 -0.4033 -2.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3112 -3.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1178 -3.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4033 -2.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3112 -4.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -2.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3859 -4.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7728 -2.7452 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0584 -1.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2784 -1.5088 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -4.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 -3.2509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2171 -4.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4545 -3.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7902 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0409 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -5.3144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 -4.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4545 -2.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 -2.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3112 -5.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 14 2 0 0 0 0 15 16 2 0 0 0 0 17 21 1 0 0 0 0 M CHG 1 12 1 M END " f 8 7 2 0 0 0 3 NA 2 0 InChI=1S/C17H22NOS2/c1-18(2)11-13(10-14(12-18)19-3)17(15-6-4-8-20-15)16-7-5-9-21-16/h4-9,14H,10-12H2,1-3H3/q+1 COC1CC(C[N+](C)(C)C1)=C(C1=CC=CS1)C1=CC=CS1 15 PDYOTUCJOLELJU-UHFFFAOYSA-N 1939 C15H10Cl2N2O2 321.16 1606 2.37 -4.26 846-49-1 61.69 0 lorazepam 234 -azepam " -INDIGO-08151712102D 21 23 0 0 0 0 0 0 0 0999 V2000 -0.2253 -4.3866 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4894 -3.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4751 -3.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 -4.3743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2396 -2.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1816 -2.7257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9189 -3.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0471 -1.9742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0690 -2.7380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9045 -3.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0471 -1.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7639 -2.3878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3823 -1.9742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6676 -0.7372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7639 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4765 -1.9742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1933 -2.1319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3823 -1.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4765 -1.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1912 -2.3878 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0970 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 13 9 1 0 0 0 0 11 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 18 21 2 0 0 0 0 M END " A benzodiazepine used as an anti-anxiety agent with few side effects. It also has hypnotic, anticonvulsant, and considerable sedative properties and has been proposed as a preanesthetic agent. t 12 1 2 0 2 2 1 NA 4 2 InChI=1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20) OC1N=C(C2=CC(Cl)=CC=C2NC1=O)C1=C(Cl)C=CC=C1 19 159 DIWRORZWFLOCLC-UHFFFAOYSA-N OFP 1940 C15H10Cl2N2O2 321.16 1598 5.12 -4.55 50264-69-2 55.12 1 lonidamine " -INDIGO-08151712102D 21 23 0 0 0 0 0 0 0 0999 V2000 0.3562 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -4.4485 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.9735 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 12 17 2 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 M END " f 13 1 1 0 2 1 3 NA 4 1 InChI=1S/C15H10Cl2N2O2/c16-10-6-5-9(12(17)7-10)8-19-13-4-2-1-3-11(13)14(18-19)15(20)21/h1-7H,8H2,(H,20,21) OC(=O)C1=NN(CC2=C(Cl)C=C(Cl)C=C2)C2=C1C=CC=C2 17 WDRYRZXSPDWGEB-UHFFFAOYSA-N 1941 C15H19N3O5 321.333 503 -0.11 -1.29 24279-91-2 101.71 0 carboquone " -INDIGO-08151712102D 24 26 0 0 0 0 0 0 0 0999 V2000 -0.2907 -1.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4238 -1.5476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0052 -1.5476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2907 -2.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1300 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7257 -1.9489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4238 -3.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0072 -3.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8445 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4238 -4.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1382 -2.7862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7216 -2.7862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0072 -4.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5507 -1.9857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8445 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1382 -4.4362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2907 -4.4362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9694 -2.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5538 -2.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7216 -4.4362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2907 -5.2612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5528 -4.4362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 -5.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2907 -1.1362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 13 17 2 0 0 0 0 13 20 1 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 22 23 1 0 0 0 0 1 24 1 0 0 0 0 M END " An alkylating agent structurally similar to MITOMYCIN and found to be effective in the treatment of leukemia and various other neoplasms in mice. It causes leukemia and thrombocytopenia in almost all human patients. t 0 8 7 0 0 3 7 NA 8 1 InChI=1S/C15H19N3O5/c1-8-11(17-3-4-17)14(20)10(9(22-2)7-23-15(16)21)12(13(8)19)18-5-6-18/h9H,3-7H2,1-2H3,(H2,16,21) COC(COC(N)=O)C1=C(N2CC2)C(=O)C(C)=C(N2CC2)C1=O 16 SHHKQEUPHAENFK-UHFFFAOYSA-N 1942 C14H19N5O4 321.337 1128 0.08 -2.39 104227-87-4 122.22 0 famciclovir 30 -ciclovir " -INDIGO-08151712102D 23 24 0 0 0 0 0 0 0 0999 V2000 -0.0020 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7161 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1441 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7161 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1441 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8582 -2.3855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4280 -0.7365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 -2.3855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7058 -3.6090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8582 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5701 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7058 -4.4335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -1.1478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2862 -2.3855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2842 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5701 -1.1478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0082 -4.8448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4199 -4.8448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 17 22 1 0 0 0 0 17 23 2 0 0 0 0 M END " An aminopurine derivative and prodrug of penciclovir which is a competitive inhibitor of herpes simplex 2 DNA polymerase. It is used to treat HERPES SIMPLEX VIRUS INFECTION. f 5 7 2 0 0 2 9 NA 9 1 InChI=1S/C14H19N5O4/c1-9(20)22-6-11(7-23-10(2)21)3-4-19-8-17-12-5-16-14(15)18-13(12)19/h5,8,11H,3-4,6-7H2,1-2H3,(H2,15,16,18) CC(=O)OCC(CCN1C=NC2=C1N=C(N)N=C2)COC(C)=O 14 15 GGXKWVWZWMLJEH-UHFFFAOYSA-N OFP 1943 C16H23N3O4 321.377 3257 2.43 -3.47 39492-01-8 114.5 0 gabexate " -INDIGO-08151712102D 23 23 0 0 0 0 0 0 0 0999 V2000 3.5682 -1.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2822 -1.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5682 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8541 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9983 -1.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -1.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8541 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7123 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4260 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4260 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -3.2101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7161 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4301 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1442 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8582 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2863 -2.7968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0003 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0003 -4.0346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7144 -2.7968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 M END " A serine proteinase inhibitor used therapeutically in the treatment of pancreatitis, disseminated intravascular coagulation (DIC), and as a regional anticoagulant for hemodialysis. The drug inhibits the hydrolytic effects of thrombin, plasmin, and kallikrein, but not of chymotrypsin and aprotinin. f 6 7 3 0 0 3 11 NA 7 3 InChI=1S/C16H23N3O4/c1-2-22-15(21)12-7-9-13(10-8-12)23-14(20)6-4-3-5-11-19-16(17)18/h7-10H,2-6,11H2,1H3,(H4,17,18,19) CCOC(=O)C1=CC=C(OC(=O)CCCCCNC(N)=N)C=C1 12 YKGYIDJEEQRWQH-UHFFFAOYSA-N 1944 C22H27NO 321.464 2119 4.91 -4.64 127-35-5 23.47 0 phenazocine -azocine " -INDIGO-08151712102D 25 28 0 0 0 0 0 0 0 0999 V2000 -7.9055 -0.8823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6200 -1.2948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6200 -2.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9055 -2.5323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1911 -2.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1911 -1.2948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4766 -0.8823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4766 -2.5323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7621 -2.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7621 -1.2948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3345 -2.5323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0477 -2.5323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0600 -3.1157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8041 -3.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3398 -2.1973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3398 -3.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5909 -1.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9167 -2.3267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1679 -1.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 -0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1679 -1.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 -2.3932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7389 -1.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7389 -1.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2866 -0.6206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 7 6 1 0 0 0 0 5 6 2 0 0 0 0 8 5 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 10 7 1 0 0 0 0 3 11 1 0 0 0 0 9 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 21 19 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 20 24 2 0 0 0 0 10 25 1 0 0 0 0 M END " An opioid analgesic with actions and uses similar to MORPHINE. (From Martindale, The Extra Pharmacopoeia, 30th ed, p1095) t 12 10 0 0 0 0 3 NA 2 1 InChI=1S/C22H27NO/c1-16-21-14-18-8-9-19(24)15-20(18)22(16,2)11-13-23(21)12-10-17-6-4-3-5-7-17/h3-9,15-16,21,24H,10-14H2,1-2H3 CC1C2CC3=C(C=C(O)C=C3)C1(C)CCN2CCC1=CC=CC=C1 21 ZQHYKVKNPWDQSL-UHFFFAOYSA-N 1946 C20H35NO2 321.505 883 6.29 -5.27 561-77-3 29.54 1 dihexyverine -verine " -INDIGO-08151712102D 23 25 0 0 0 0 0 0 0 0999 V2000 -0.3562 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -4.8619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -6.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -3.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -3.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 16 20 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 22 23 1 0 0 0 0 M END " f 0 19 1 0 0 1 6 NA 3 0 InChI=1S/C20H35NO2/c22-19(23-17-16-21-14-8-3-9-15-21)20(12-6-2-7-13-20)18-10-4-1-5-11-18/h18H,1-17H2 O=C(OCCN1CCCCC1)C1(CCCCC1)C1CCCCC1 14 MNSQDVCVWNXBFQ-UHFFFAOYSA-N 1947 C16H16ClNO2S 321.82 708 4.21 -4.43 113665-84-2 29.54 0 clopidogrel 110 -grel " -INDIGO-08151712102D 21 23 0 0 0 0 0 0 0 0999 V2000 -0.7165 -1.9735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7165 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 -1.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.1485 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.2120 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 17 1 0 0 0 0 15 19 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 20 21 1 0 0 0 0 M END " A ticlopidine analog and platelet purinergic P2Y receptor antagonist that inhibits adenosine diphosphate-mediated PLATELET AGGREGATION. It is used to prevent THROMBOEMBOLISM in patients with ARTERIAL OCCLUSIVE DISEASES; MYOCARDIAL INFARCTION; STROKE; or ATRIAL FIBRILLATION. f 10 5 1 0 1 1 4 NA 3 0 InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3/t15-/m0/s1 COC(=O)[C@@H](N1CCC2=C(C1)C=CS2)C1=C(Cl)C=CC=C1 17 101 GKTWGGQPFAXNFI-HNNXBMFYSA-N OFP 1948 C9H12N2O7P2 322.15 4074 -0.24 -1.57 180064-38-4 152.59 0 minodronic acid -dronic acid " -INDIGO-08151712102D 20 21 0 0 0 0 0 0 0 0999 V2000 0.7145 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.6879 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.4514 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.8629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -2.2764 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7299 -3.4024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.2764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5569 -3.4024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6039 -1.4514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.0379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0154 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.0379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.0379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -2.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 2 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 M END " f 7 2 0 0 0 0 4 NA 9 5 InChI=1S/C9H12N2O7P2/c12-9(19(13,14)15,20(16,17)18)5-7-6-10-8-3-1-2-4-11(7)8/h1-4,6,12H,5H2,(H2,13,14,15)(H2,16,17,18) OC(CC1=CN=C2C=CC=CN12)(P(O)(O)=O)P(O)(O)=O 12 VMMKGHQPQIEGSQ-UHFFFAOYSA-N 1950 C20H18O4 322.36 3121 3.91 -4.67 518-20-7 44.76 0 cyclocoumarol -arol " -INDIGO-08151712102D 24 27 0 0 0 0 0 0 0 0999 V2000 0.7145 -4.8620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.8620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1475 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1475 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 13 18 2 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 2 0 0 0 0 17 18 1 0 0 0 0 19 23 1 0 0 0 0 21 24 2 0 0 0 0 22 24 1 0 0 0 0 M END " anticoagulant similar to, but less potent than warfarin; may cause hemorrhage if used indiscriminately; minor descriptor (76-84); on-line search 4-HYDROXYCOUMARINS (76-84); Index Medicus search 4-HYDROXYCOUMARINS (77-84), COUMARINS (76); RN given refers to cpd without isomeric designation f 12 5 3 0 0 1 2 NA 4 0 InChI=1S/C20H18O4/c1-20(22-2)12-15(13-8-4-3-5-9-13)17-18(24-20)14-10-6-7-11-16(14)23-19(17)21/h3-11,15H,12H2,1-2H3 COC1(C)CC(C2=CC=CC=C2)C2=C(O1)C1=C(OC2=O)C=CC=C1 22 ZGFASEKBKWVCGP-UHFFFAOYSA-N 1973 C19H16O5 324.332 991 3.73 -4.62 119-41-5 61.83 0 efloxate " -INDIGO-08151712102D 24 26 0 0 0 0 0 0 0 0999 V2000 1.7851 -4.4587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -3.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3603 -3.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.9714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3603 -1.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3521 -3.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3521 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9285 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0666 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9285 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6409 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6409 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4955 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2120 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4955 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9264 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6409 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 M END " f 12 3 4 0 0 2 6 NA 5 0 InChI=1S/C19H16O5/c1-2-22-19(21)12-23-14-8-9-15-16(20)11-17(24-18(15)10-14)13-6-4-3-5-7-13/h3-11H,2,12H2,1H3 CCOC(=O)COC1=CC=C2C(=O)C=C(OC2=C1)C1=CC=CC=C1 20 ZVXBAHLOGZCFTP-UHFFFAOYSA-N 1951 C19H18N2O3 322.364 1522 0.9 -3.45 853-34-9 57.69 0 kebuzone -buzone " -INDIGO-08151712102D 24 26 0 0 0 0 0 0 0 0999 V2000 1.1137 -5.1650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6408 -4.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9069 -3.7176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1924 -4.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2538 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6213 -3.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9069 -4.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4299 -3.7176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2538 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6213 -2.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3379 -3.7176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6213 -4.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2140 -3.4617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4627 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9663 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3379 -2.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0503 -3.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3358 -4.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4627 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9663 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0503 -2.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0503 -4.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3358 -5.7259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2538 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 16 21 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 23 2 0 0 0 0 19 24 2 0 0 0 0 20 24 1 0 0 0 0 M END " proposed antirheumatic agent; minor descriptor (75-86); on-line & INDEX MEDICUS search PHENYLBUTAZONE/AA f 12 4 3 0 0 3 5 NA 5 0 InChI=1S/C19H18N2O3/c1-14(22)12-13-17-18(23)20(15-8-4-2-5-9-15)21(19(17)24)16-10-6-3-7-11-16/h2-11,17H,12-13H2,1H3 CC(=O)CCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1 20 LGYTZKPVOAIUKX-UHFFFAOYSA-N 1952 C18H26O5 322.401 2860 4.37 -3.29 26538-44-3 86.99 0 zeranol " -INDIGO-08151712102D 23 24 0 0 0 0 0 0 0 0999 V2000 -2.1434 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.5620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.7984 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5723 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 14 11 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 1 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 22 20 1 0 0 0 0 22 21 1 0 0 0 0 22 23 1 6 0 0 0 M END " A non-steroidal estrogen analog. f 6 11 1 0 0 1 0 NA 5 3 InChI=1S/C18H26O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,14,19-21H,2-9H2,1H3/t12-,14+/m0/s1 C[C@H]1CCC[C@H](O)CCCCCC2=C(C(O)=CC(O)=C2)C(=O)O1 12 DWTTZBARDOXEAM-GXTWGEPZSA-N 1953 C16H22N2O3S 322.42 3271 3.46 -3.91 451-71-8 75.27 0 glyhexamide gly- " -INDIGO-08151712102D 22 24 0 0 0 0 0 0 0 0999 V2000 0.0000 -3.2120 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.6235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4135 -2.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4115 -2.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -4.8621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5744 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5744 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 20 22 1 0 0 0 0 21 22 1 0 0 0 0 M END " f 6 9 1 0 0 1 2 NA 5 2 InChI=1S/C16H22N2O3S/c19-16(17-14-7-2-1-3-8-14)18-22(20,21)15-10-9-12-5-4-6-13(12)11-15/h9-11,14H,1-8H2,(H2,17,18,19) O=C(NC1CCCCC1)NS(=O)(=O)C1=CC2=C(CCC2)C=C1 20 NFRPNQDSKJJQGV-UHFFFAOYSA-N 1954 C20H22N2S 322.47 1707 4.91 -4.91 29216-28-2 6.48 0 mequitazine " -INDIGO-08151712102D 23 27 0 0 0 0 0 0 0 0999 V2000 3.1582 -0.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4437 -1.1559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4437 -1.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1582 -2.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1582 -3.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4437 -3.6309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7292 -3.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7292 -2.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0147 -1.9809 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0147 -1.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3003 -0.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3003 0.0816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0147 0.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7292 0.0816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7292 -0.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1582 0.0816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1712 0.3497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5265 0.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4109 0.3980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8327 -0.2934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6088 -0.3497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4226 1.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6597 1.2394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 2 15 1 0 0 0 0 10 15 1 0 0 0 0 16 1 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 17 21 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 22 1 0 0 0 0 19 23 1 0 0 0 0 22 23 1 0 0 0 0 M END " t 12 8 0 0 0 0 2 NA 2 0 InChI=1S/C20H22N2S/c1-3-7-19-17(5-1)22(18-6-2-4-8-20(18)23-19)14-16-13-21-11-9-15(16)10-12-21/h1-8,15-16H,9-14H2 C(C1CN2CCC1CC2)N1C2=CC=CC=C2SC2=CC=CC=C12 25 HOKDBMAJZXIPGC-UHFFFAOYSA-N 1955 C22H30N2 322.496 231 5.9 -4.62 37640-71-4 6.48 1 aprindine " -INDIGO-08151712102D 24 26 0 0 0 0 0 0 0 0999 V2000 0.0000 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 17 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 M END " A class Ib anti-arrhythmia agent used to manage ventricular and supraventricular arrhythmias. f 12 10 0 0 0 0 8 NA 2 0 InChI=1S/C22H30N2/c1-3-23(4-2)15-10-16-24(21-13-6-5-7-14-21)22-17-19-11-8-9-12-20(19)18-22/h5-9,11-14,22H,3-4,10,15-18H2,1-2H3 CCN(CC)CCCN(C1CC2=C(C1)C=CC=C2)C1=CC=CC=C1 16 NZLBHDRPUJLHCE-UHFFFAOYSA-N 1956 C17H23ClN2O2 322.83 377 2.14 -2.6 89194-77-4 32.78 0 bisaramil -pamil " -INDIGO-08151712102D 25 27 0 0 0 0 0 0 0 0999 V2000 -10.7721 -4.8793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4866 -5.2918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4866 -6.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7721 -6.5293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0577 -6.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0577 -5.2918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2011 -6.5293 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -9.3432 -4.8793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3432 -4.0543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6287 -5.2918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6287 -3.6418 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3912 -2.9273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2162 -2.9273 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.2162 -4.3563 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3912 -4.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9787 -3.6418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2162 -2.1023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2162 -5.1813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1537 -3.6418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7412 -2.9273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2936 -2.9273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2936 -4.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5941 -3.6049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.4191 -3.6049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3432 -3.2293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 11 9 1 1 0 0 0 13 11 1 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 1 0 0 0 14 18 1 1 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 13 21 1 6 0 0 0 14 22 1 6 0 0 0 21 23 1 0 0 0 0 23 22 1 0 0 0 0 23 24 1 0 0 0 0 11 25 1 6 0 0 0 M END " f 6 10 1 0 1 1 4 NA 4 0 InChI=1S/C17H23ClN2O2/c1-3-20-10-13-8-19(2)9-14(11-20)16(13)22-17(21)12-4-6-15(18)7-5-12/h4-7,13-14,16H,3,8-11H2,1-2H3/t13-,14+,16+ CCN1C[C@@H]2CN(C)C[C@H](C1)[C@@H]2OC(=O)C1=CC=C(Cl)C=C1 18 PMCPYLGCPSNSLS-FOLVSLTJSA-N 1957 C19H27ClO2 322.87 3112 4.18 -4.32 1093-58-9 37.3 0 clostebol -bol " -INDIGO-08151712102D 25 28 0 0 0 0 0 0 0 0999 V2000 -0.7124 -2.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -3.2243 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0020 -2.8087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7124 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.2243 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0020 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -4.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -4.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 -3.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -2.8087 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -5.2960 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -1.9775 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8517 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8517 -4.4689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -1.5620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8517 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.3993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -3.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -3.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 24 1 6 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 23 1 1 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 25 1 6 0 0 0 16 13 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 1 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 1 0 0 0 M END " f 0 16 3 0 1 1 0 NA 2 1 InChI=1S/C19H27ClO2/c1-18-10-8-15(21)17(20)14(18)4-3-11-12-5-6-16(22)19(12,2)9-7-13(11)18/h11-13,16,22H,3-10H2,1-2H3/t11-,12-,13-,16-,18+,19-/m0/s1 C[C@]12CC[C@H]3[C@@H](CCC4=C(Cl)C(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O 21 KCZCIYZKSLLNNH-FBPKJDBXSA-N 1958 C11H12Cl2N2O5 323.13 589 1.03 -2.85 56-75-7 115.38 0 chloramphenicol " -INDIGO-08151712102D 20 20 0 0 0 0 0 0 0 0999 V2000 0.3564 -1.5629 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0713 -1.9747 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3564 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -3.4741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -3.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5011 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7882 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -3.2139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5011 -3.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -4.7113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7882 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2180 -3.8858 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5011 -2.6486 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5031 -3.2139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5031 -4.0395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2180 -2.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 1 0 0 0 1 4 1 0 0 0 0 2 5 1 1 0 0 0 2 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 M CHG 2 18 1 20 -1 M END " An antibiotic first isolated from cultures of Streptomyces venequelae in 1947 but now produced synthetically. It has a relatively simple structure and was the first broad-spectrum antibiotic to be discovered. It acts by interfering with bacterial protein synthesis and is mainly bacteriostatic. (From Martindale, The Extra Pharmacopoeia, 29th ed, p106) f 6 4 1 0 2 1 6 NA 7 3 InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m1/s1 OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)C1=CC=C(C=C1)[N+]([O-])=O 9 WIIZWVCIJKGZOK-RKDXNWHRSA-N OFM 1959 C20H21NO3 323.392 1701 4.11 -3.61 17854-59-0 38.77 0 mepixanox -xanox " -INDIGO-08151712102D 24 27 0 0 0 0 0 0 0 0999 V2000 -0.7144 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8598 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -5.6869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 15 2 0 0 0 0 12 18 1 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 24 2 0 0 0 0 M END " respiratory analeptic; RN given refers to parent cpd; & in Negwer, 5th ed, #6503 f 12 7 1 0 0 1 3 NA 4 0 InChI=1S/C20H21NO3/c1-23-17-10-9-15-19(22)14-7-3-4-8-18(14)24-20(15)16(17)13-21-11-5-2-6-12-21/h3-4,7-10H,2,5-6,11-13H2,1H3 COC1=C(CN2CCCCC2)C2=C(C=C1)C(=O)C1=CC=CC=C1O2 21 PYSOHOOUXFWCFF-UHFFFAOYSA-N 1960 C20H21NO3 323.392 899 3.62 -3.94 1165-48-6 38.77 0 dimefline " -INDIGO-08151712102D 24 26 0 0 0 0 0 0 0 0999 V2000 -1.0689 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7836 -1.5624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 -2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7836 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -3.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7815 -3.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -4.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 -2.7992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -2.8033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7815 -4.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 -4.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 -4.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -3.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2129 -3.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 -5.2872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -4.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7836 -2.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7836 -4.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7836 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5003 -3.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5003 -1.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2129 -2.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2129 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 M END " f 12 5 3 0 0 1 4 NA 4 0 InChI=1S/C20H21NO3/c1-13-18(22)15-10-11-17(23-4)16(12-21(2)3)20(15)24-19(13)14-8-6-5-7-9-14/h5-11H,12H2,1-4H3 COC1=CC=C2C(=O)C(C)=C(OC2=C1CN(C)C)C1=CC=CC=C1 18 ZXFQRFXLFWWKLX-UHFFFAOYSA-N 1961 C15H21N3O3S 323.41 1299 1.09 -3.23 21187-98-4 78.51 0 gliclazide gli- " -INDIGO-08151712102D 22 24 0 0 0 0 0 0 0 0999 V2000 -0.7140 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4281 -2.3856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4281 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1400 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 -2.3856 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8561 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8561 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8413 -3.0996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0168 -3.0996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2862 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8582 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2862 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8582 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2842 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 M END " An oral sulfonylurea hypoglycemic agent which stimulates insulin secretion. f 6 8 1 0 0 1 2 NA 6 2 InChI=1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19) CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1 21 BOVGTQGAOIONJV-UHFFFAOYSA-N 1962 C18H29NO4 323.433 3453 2.99 -3.12 852-42-6 40.16 0 guaiapate " -INDIGO-08151712102D 23 24 0 0 0 0 0 0 0 0999 V2000 -2.8581 -1.9722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1441 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5721 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4301 -1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2861 -1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5721 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7161 -2.3855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2861 -1.1477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0002 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2861 -3.6212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0002 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0002 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4260 -1.9722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1400 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8540 -1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5680 -2.3855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2820 -1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5680 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9981 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2820 -3.6212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9981 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 23 1 0 0 0 0 M END " f 6 12 0 0 0 0 11 NA 5 0 InChI=1S/C18H29NO4/c1-20-17-7-3-4-8-18(17)23-16-15-22-14-13-21-12-11-19-9-5-2-6-10-19/h3-4,7-8H,2,5-6,9-16H2,1H3 COC1=C(OCCOCCOCCN2CCCCC2)C=CC=C1 10 PPVFOZYARYOARE-UHFFFAOYSA-N 1963 C18H29NO4 323.433 3046 2.08 -3.41 53684-49-4 59.95 0 bufetolol -olol " -INDIGO-08151712102D 23 24 0 0 0 0 0 0 0 0999 V2000 -1.4760 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1905 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7615 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9049 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7615 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1711 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5580 -1.8813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6694 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0022 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2417 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6694 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3818 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0963 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3818 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8108 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5252 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2397 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5252 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2397 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 M END " proposed beta adrenergic blockader similar to propranolol; minor desriptor (77-86); on line & INDEX MEDICUS search PROPANOLAMINES (77-86); RN given refers to parent compound f 6 12 0 0 0 0 9 NA 5 2 InChI=1S/C18H29NO4/c1-18(2,3)19-11-14(20)12-22-16-8-4-5-9-17(16)23-13-15-7-6-10-21-15/h4-5,8-9,14-15,19-20H,6-7,10-13H2,1-3H3 CC(C)(C)NCC(O)COC1=C(OCC2CCCO2)C=CC=C1 10 AKLNLVOZXMQGSI-UHFFFAOYSA-N 1964 C18H29NO4 323.433 637 2.39 -3.69 94651-09-9 59.95 0 cicloprolol -olol " -INDIGO-08151712102D 23 24 0 0 0 0 0 0 0 0999 V2000 1.4862 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2027 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7718 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9172 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7718 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0594 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6317 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9172 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0594 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6571 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3461 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6571 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0606 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3716 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7750 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0606 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0860 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8005 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5150 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2294 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9439 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7750 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3595 -2.0860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 23 1 0 0 0 0 M END " t 6 12 0 0 0 0 12 NA 5 2 InChI=1S/C18H29NO4/c1-14(2)19-11-16(20)13-23-18-7-5-17(6-8-18)22-10-9-21-12-15-3-4-15/h5-8,14-16,19-20H,3-4,9-13H2,1-2H3 CC(C)NCC(O)COC1=CC=C(OCCOCC2CC2)C=C1 9 JNDJPKHYZWRRIS-UHFFFAOYSA-N 1965 C21H25NO2 323.436 2190 4.58 -4.47 82-98-4 29.54 0 piperidolate " -INDIGO-08151712102D 24 26 0 0 0 0 0 0 0 0999 V2000 -1.0727 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4995 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4995 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -4.8619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -6.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 M END " f 12 8 1 0 0 1 6 NA 3 0 InChI=1S/C21H25NO2/c1-2-22-15-9-14-19(16-22)24-21(23)20(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19-20H,2,9,14-16H2,1H3 CCN1CCCC(C1)OC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1 18 KTHVBAZBLKXIHZ-UHFFFAOYSA-N 1966 C21H25NO2 323.436 653 5.06 -4.52 1679-75-0 29.54 1 cinnamaverine " -INDIGO-08151712102D 24 25 0 0 0 0 0 0 0 0999 V2000 -3.4473 -3.9482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1618 -4.3607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1618 -5.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4473 -5.5982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7329 -5.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7329 -4.3607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4473 -3.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7329 -2.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1618 -2.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8763 -2.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5907 -1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3052 -1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3052 -2.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5907 -2.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8763 -1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7329 -1.8857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0184 -3.1232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3039 -2.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5894 -3.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1250 -2.7107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8395 -3.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1250 -1.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8395 -1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5540 -2.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 11 15 2 0 0 0 0 14 10 2 0 0 0 0 10 15 1 0 0 0 0 8 16 2 0 0 0 0 8 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 21 24 1 0 0 0 0 M END " f 12 6 3 0 0 1 9 NA 3 0 InChI=1S/C21H25NO2/c1-3-22(4-2)15-16-24-21(23)20(19-13-9-6-10-14-19)17-18-11-7-5-8-12-18/h5-14,17H,3-4,15-16H2,1-2H3 CCN(CC)CCOC(=O)C(=CC1=CC=CC=C1)C1=CC=CC=C1 15 UTTZVFFEPWFVRY-UHFFFAOYSA-N 2029 C20H25NOS 327.49 2641 5.1 -5.62 82-99-5 20.31 1 tifenamil " -INDIGO-08151712102D 23 24 0 0 0 0 0 0 0 0999 V2000 -1.0727 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -0.7370 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5017 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5017 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 M END " f 12 7 1 0 0 1 9 NA 2 0 InChI=1S/C20H25NOS/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3 CCN(CC)CCSC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1 13 WHLUQAYNVOGZST-UHFFFAOYSA-N 1967 C20H25N3O 323.44 1621 2.69 -3.08 50-37-3 39.34 0 lysergide -erg- " -INDIGO-08151712102D 25 28 0 0 0 0 0 0 0 0999 V2000 1.7810 -4.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0666 -4.4587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3521 -4.8742 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0666 -3.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -4.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3521 -5.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3521 -3.2120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0727 -4.8742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -3.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -6.1210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3521 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -5.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -4.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -6.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3623 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -6.1210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -4.8742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -6.9521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -5.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3521 -4.0492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 25 1 1 0 0 0 7 4 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 1 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 17 19 1 0 0 0 0 17 22 2 0 0 0 0 18 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 M END " Semisynthetic derivative of ergot (Claviceps purpurea). It has complex effects on serotonergic systems including antagonism at some peripheral serotonin receptors, both agonist and antagonist actions at central nervous system serotonin receptors, and possibly effects on serotonin turnover. It is a potent hallucinogen, but the mechanisms of that effect are not well understood. f 8 9 3 0 0 1 3 NA 4 1 InChI=1S/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3/t14-,18-/m1/s1 CCN(CC)C(=O)[C@H]1CN(C)[C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1 21 VAYOSLLFUXYJDT-RDTXWAMCSA-N 1968 C20H21NOS 323.45 3614 5.49 -5.94 50838-36-3 12.47 1 tolciclate " -INDIGO-08151712102D 23 26 0 0 0 0 0 0 0 0999 V2000 0.3624 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3522 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0771 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0669 -1.5624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3522 -2.7993 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7897 -1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0771 -2.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0669 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7815 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5023 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7897 -3.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7815 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5023 -2.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2150 -1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2129 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -3.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2150 -3.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8300 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9276 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9276 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2129 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9276 -2.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 14 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 22 2 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 20 23 1 0 0 0 0 M END " f 12 7 1 0 0 1 3 NA 2 0 InChI=1S/C20H21NOS/c1-13-4-3-5-16(10-13)21(2)20(23)22-17-8-9-18-14-6-7-15(11-14)19(18)12-17/h3-5,8-10,12,14-15H,6-7,11H2,1-2H3 CN(C(=S)OC1=CC2=C(C=C1)C1CCC2C1)C1=CC(C)=CC=C1 20 CANCCLAKQQHLNK-UHFFFAOYSA-N 1969 C19H21N3S 323.46 746 4.87 -4.05 3546-03-0 30.27 0 cyamemazine " -INDIGO-08151712102D 23 25 0 0 0 0 0 0 0 0999 V2000 -2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 8 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 3 0 0 0 0 M END " phototoxic neuroleptic effects t 12 6 0 1 0 0 4 NA 3 0 InChI=1S/C19H21N3S/c1-14(12-21(2)3)13-22-16-6-4-5-7-18(16)23-19-9-8-15(11-20)10-17(19)22/h4-10,14H,12-13H2,1-3H3 CC(CN(C)C)CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C#N 17 SLFGIOIONGJGRT-UHFFFAOYSA-N 1970 C18H27O3S 323.47 2040 4.22 -5.53 3569-58-2 46.53 0 oxysonium " -INDIGO-08151712102D 22 23 0 0 0 0 0 0 0 0999 V2000 0.9560 -3.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2436 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9560 -2.6674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6705 -3.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2416 -3.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2436 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9560 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6705 -4.7289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3870 -3.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4708 -3.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2416 -4.7289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9560 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3870 -5.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0994 -3.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1874 -3.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4708 -5.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6705 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0994 -4.7289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1874 -4.7289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3849 -1.5620 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0994 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3849 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 M CHG 1 20 1 M END " t 6 11 1 0 0 1 7 NA 3 1 InChI=1S/C18H27O3S/c1-22(2)14-13-21-17(19)18(20,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3,5-6,9-10,16,20H,4,7-8,11-14H2,1-2H3/q+1 C[S+](C)CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1 12 PMFZALLSVLZXMR-UHFFFAOYSA-N 2025 C20H25NO3 327.424 877 3.41 -3.53 80387-96-8 49.77 0 difemerine -verine " -INDIGO-08151712102D 24 25 0 0 0 0 0 0 0 0999 V2000 0.0000 3.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.8911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 4.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 4.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.8286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.1786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5559 1.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7309 1.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 5 1 1 0 0 0 0 1 6 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 3 7 2 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 14 9 1 0 0 0 0 10 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 2 15 1 0 0 0 0 8 16 2 0 0 0 0 8 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 M END " f 12 7 1 0 0 1 7 NA 4 1 InChI=1S/C20H25NO3/c1-19(2,15-21(3)4)24-18(22)20(23,16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-14,23H,15H2,1-4H3 CN(C)CC(C)(C)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1 14 WJIZVQNUJVMJAZ-UHFFFAOYSA-N 1971 C9H18Cl3N2O2P 323.58 2766 1.18 -1.43 22089-22-1 32.78 0 trofosfamide -mustine " -INDIGO-08151712102D 17 17 0 0 0 0 0 0 0 0999 V2000 -0.3543 -1.1488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3604 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0690 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3543 -1.9741 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.0751 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7816 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3604 -1.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3604 -2.3877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -2.3877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7959 -0.7495 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5044 -0.7495 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0751 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3604 -3.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -3.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7898 -2.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3543 -3.6246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5044 -1.9741 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 M END " cyclophosphamide analog; structure f 0 9 0 0 3 0 7 NA 4 0 InChI=1S/C9H18Cl3N2O2P/c10-2-6-13-5-1-9-16-17(13,15)14(7-3-11)8-4-12/h1-9H2 ClCCN(CCCl)P1(=O)OCCCN1CCCl 8 UMKFEPPTGMDVMI-UHFFFAOYSA-N 1972 C13H16N4O6 324.293 1256 -0.12 -2.77 139-91-3 110.65 0 furaltadone nifur- " -INDIGO-08151712102D 23 25 0 0 0 0 0 0 0 0999 V2000 1.9921 -1.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2772 -1.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7070 -1.9214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5950 -1.4175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0395 -2.6937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7070 -2.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4219 -1.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0605 -1.9214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 -2.6937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4219 -3.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1368 -1.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7754 -1.5097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2653 -3.3697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1368 -2.7470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4903 -1.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2052 -1.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8586 -2.0157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4715 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5428 -1.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3031 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2577 -1.9214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2577 -2.7470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9726 -1.5097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 M CHG 2 21 1 22 -1 M END " t 4 7 2 0 0 2 5 NA 10 0 InChI=1S/C13H16N4O6/c18-13-16(14-7-10-1-2-12(22-10)17(19)20)9-11(23-13)8-15-3-5-21-6-4-15/h1-2,7,11H,3-6,8-9H2/b14-7+ [O-][N+](=O)C1=CC=C(O1)\C=N\N1CC(CN2CCOCC2)OC1=O 17 YVQVOQKFMFRVGR-VGOFMYFVSA-N 1974 C13H20N6O4 324.341 2798 -1.22 -1.97 124832-27-5 146.85 0 valaciclovir 7 -ciclovir " -INDIGO-08151712102D 23 24 0 0 1 0 0 0 0 0999 V2000 -6.9260 -1.7052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2116 -2.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2116 -2.9427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4971 -1.7052 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4971 -0.8802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7826 -2.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7826 -2.9427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0681 -1.7052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3537 -2.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6392 -1.7052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9247 -2.1177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2103 -1.7052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4958 -2.1177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4095 -2.9382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3974 -3.1097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8099 -2.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2579 -1.7821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5128 -0.9975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3198 -0.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5747 -0.0414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8718 -1.4391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6169 -2.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1689 -2.8368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 6 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 13 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 16 22 1 0 0 0 0 22 23 2 0 0 0 0 M END " A prodrug of acyclovir that is used in the treatment of HERPES ZOSTER and HERPES SIMPLEX VIRUS INFECTION of the skin and mucous membranes, including GENITAL HERPES. f 3 7 3 0 0 3 8 NA 10 3 InChI=1S/C13H20N6O4/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20)/t8-/m0/s1 CC(C)[C@H](N)C(=O)OCCOCN1C=NC2=C1N=C(N)NC2=O 13 6 HDOVUKNUBWVHOX-QMMMGPOBSA-N OFP 1976 C19H20N2O3 324.38 3931 1.92 -3.09 115956-12-2 62.4 0 dolasetron 2 -setron " -INDIGO-08151712102D 26 30 0 0 0 0 0 0 0 0999 V2000 51.5574 50.9403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 52.2718 51.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.2718 52.1767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 52.9863 50.9403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.4172 50.9403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.4172 50.1153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.7007 49.7017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 52.9863 50.1153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.1296 49.7017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.8461 50.1153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.8461 50.9403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.1296 51.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.8429 51.3517 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 50.8429 52.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.1305 52.5983 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 49.4181 52.1827 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0 49.4181 51.3517 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 50.1305 50.9361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.7057 50.9361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.9934 51.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.1305 51.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.9934 52.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.7057 52.5983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.2789 52.5962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 49.4181 50.5267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 50.1305 53.4233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 8 2 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 8 7 1 0 0 0 0 9 10 2 0 0 0 0 11 10 1 0 0 0 0 12 11 2 0 0 0 0 13 1 1 1 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 15 14 1 0 0 0 0 16 15 1 0 0 0 0 15 21 1 0 0 0 0 15 26 1 1 0 0 0 16 23 1 1 0 0 0 17 16 1 0 0 0 0 17 19 1 0 0 0 0 17 25 1 6 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 20 22 1 0 0 0 0 21 20 1 0 0 0 0 22 24 2 0 0 0 0 23 22 1 0 0 0 0 M END " Dolasetron mesylate is an antinauseant and antiemetic agent. Dolasetron mesylate and its active metabolite, hydrodolasetron (MDL 74,156), are selective serotonin 5-HT3 receptor antagonists not shown to have activity at other known serotonin receptors and with low affinity for dopamine receptors. The serotonin 5-HT3 receptors are located on the nerve terminals of the vagus in the periphery and centrally in the chemoreceptor trigger zone of the area postrema. f 8 9 2 0 0 2 3 NA 5 1 InChI=1S/C19H20N2O3/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17/h1-4,9,11-14,20H,5-8,10H2/t11?,12-,13+,14+ O=C(O[C@H]1C[C@H]2CC3C[C@@H](C1)N2CC3=O)C1=CNC2=C1C=CC=C2 26 1 UKTAZPQNNNJVKR-MMUVGSQPSA-N OFP 1977 C19H20N2O3 324.38 3674 3.41 -4.15 1673-06-9 72.63 0 amphotalide " -INDIGO-08151712102D 24 26 0 0 0 0 0 0 0 0999 V2000 -1.5590 -3.7911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -2.3856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2842 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4281 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8561 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2842 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0003 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8561 -1.1478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0003 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -2.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2842 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2842 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0003 -0.7365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 M END " f 12 5 2 0 0 2 7 NA 5 1 InChI=1S/C19H20N2O3/c20-14-8-10-15(11-9-14)24-13-5-1-4-12-21-18(22)16-6-2-3-7-17(16)19(21)23/h2-3,6-11H,1,4-5,12-13,20H2 NC1=CC=C(OCCCCCN2C(=O)C3=CC=CC=C3C2=O)C=C1 18 GIIGAFADHXYOPM-UHFFFAOYSA-N 1978 C19H20N2O3 324.38 2036 2.72 -3.1 129-20-4 60.85 0 oxyphenbutazone -butazone " -INDIGO-08151712102D 24 26 0 0 0 0 0 0 0 0999 V2000 0.7554 -5.1650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2805 -4.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5486 -3.7176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5507 -4.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1044 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2631 -3.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2651 -4.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7882 -3.7176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1044 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2631 -2.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9796 -3.7176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9796 -4.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5722 -3.4617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8209 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6080 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9796 -2.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6920 -3.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6941 -4.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8209 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6080 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6920 -2.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4085 -4.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1044 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4065 -2.0676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 16 21 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 2 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 M END " A non-steroidal anti-inflammatory drug. Oxyphenbutazone eyedrops have been used abroad in the management of postoperative ocular inflammation, superficial eye injuries, and episcleritis. (From AMA, Drug Evaluations Annual, 1994, p2000) It had been used by mouth in rheumatic disorders such as ankylosing spondylitis, osteoarthritis, and rheumatoid arthritis but such use is no longer considered justified owing to the risk of severe hematological adverse effects. (From Martindale, The Extra Pharmacopoeia, 30th ed, p27) f 12 5 2 0 0 2 5 NA 5 1 InChI=1S/C19H20N2O3/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15/h4-8,10-13,17,22H,2-3,9H2,1H3 CCCCC1C(=O)N(N(C1=O)C1=CC=C(O)C=C1)C1=CC=CC=C1 19 HFHZKZSRXITVMK-UHFFFAOYSA-N OFM 1979 C19H20N2O3 324.38 929 2.65 -3.35 18471-20-0 69.73 0 ditazole " -INDIGO-08151712102D 24 26 0 0 0 0 0 0 0 0999 V2000 -1.0256 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7401 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0256 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3112 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4546 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7401 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3705 -1.8814 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0737 -3.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1691 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4546 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7575 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4719 -3.5703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4546 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4719 -4.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1885 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4546 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1691 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1885 -4.8089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9009 -3.5703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1691 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9009 -4.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 19 23 2 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 22 24 1 0 0 0 0 M END " f 15 4 0 0 0 0 7 NA 5 2 InChI=1S/C19H20N2O3/c22-13-11-21(12-14-23)19-20-17(15-7-3-1-4-8-15)18(24-19)16-9-5-2-6-10-16/h1-10,22-23H,11-14H2 OCCN(CCO)C1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1 17 UUCMDZWCRNZCOY-UHFFFAOYSA-N 1980 C18H20N4O2 324.384 3386 4.37 -4.17 4533-39-5 73.98 0 nitracrine -crine " -INDIGO-08151712102D 24 26 0 0 0 0 0 0 0 0999 V2000 0.7145 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4268 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4268 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8557 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8557 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 2 0 0 0 0 10 13 1 0 0 0 0 10 17 2 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 14 21 2 0 0 0 0 15 22 1 0 0 0 0 15 23 2 0 0 0 0 16 21 1 0 0 0 0 17 24 1 0 0 0 0 18 24 2 0 0 0 0 M CHG 2 15 1 22 -1 M END " Acridine antineoplastic agent used in mammary and ovarian tumors. It inhibits RNA synthesis. f 13 5 0 0 0 0 6 NA 6 1 InChI=1S/C18H20N4O2/c1-21(2)12-6-11-19-18-13-7-3-4-8-14(13)20-15-9-5-10-16(17(15)18)22(23)24/h3-5,7-10H,6,11-12H2,1-2H3,(H,19,20) CN(C)CCCNC1=C2C(C=CC=C2[N+]([O-])=O)=NC2=CC=CC=C12 17 YMVWGSQGCWCDGW-UHFFFAOYSA-N 1981 C20H21FN2O 324.399 1053 3.13 -4.74 128196-01-0 36.26 0 escitalopram 210 " -INDIGO-08151712102D 24 26 0 0 0 0 0 0 0 0999 V2000 0.5568 -2.7698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1576 -3.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 -1.9735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8721 -2.7698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5866 -3.1833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3736 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0573 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2007 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3010 -2.7698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5866 -4.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3736 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0881 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2007 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9131 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0881 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9131 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8026 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6276 -3.6235 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.5170 -0.3245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 3 1 1 6 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 10 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 16 20 2 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 3 0 0 0 0 M END " f 12 7 0 1 1 0 5 NA 3 0 InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1 CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1 17 146 WSEQXVZVJXJVFP-FQEVSTJZSA-N OFP 1982 C20H21FN2O 324.399 663 3.13 -4.74 59729-33-8 36.26 0 citalopram 246 " -INDIGO-08151712102D 24 26 0 0 0 0 0 0 0 0999 V2000 0.7697 -1.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 -1.2859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 -2.5244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 -1.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 -2.5244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 -3.3494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4841 -2.1109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3736 -1.2859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 -3.3494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3736 -2.1109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0573 -3.7609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4841 -1.2859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2006 -2.5244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0880 -1.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3736 -0.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3736 -3.7609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0880 -2.5244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2006 -0.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9130 -2.1109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0880 -3.3494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9130 -1.2859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8025 -3.7609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6275 -0.8745 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.5170 -4.1734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 10 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 16 20 2 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 3 0 0 0 0 M END " A furancarbonitrile that is one of the serotonin uptake inhibitors used as an antidepressant. The drug is also effective in reducing ethanol uptake in alcoholics and is used in depressed patients who also suffer from TARDIVE DYSKINESIA in preference to tricyclic antidepressants, which aggravate dyskinesia. t 12 7 0 1 1 0 5 NA 3 0 InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3 CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1 17 159 WSEQXVZVJXJVFP-UHFFFAOYSA-N OFP 1983 C15H20N2O4S 324.4 57 2.25 -3.83 968-81-0 92.34 0 acetohexamide gli- " -INDIGO-08151712102D 22 23 0 0 0 0 0 0 0 0999 V2000 -0.0020 -3.2119 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4135 -2.4975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4115 -2.4975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8598 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8598 -5.6869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 11 14 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 19 22 1 0 0 0 0 M END " A sulfonylurea hypoglycemic agent that is metabolized in the liver to 1-hydrohexamide. f 6 7 2 0 0 2 3 NA 6 2 InChI=1S/C15H20N2O4S/c1-11(18)12-7-9-14(10-8-12)22(20,21)17-15(19)16-13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3,(H2,16,17,19) CC(=O)C1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1 17 VGZSUPCWNCWDAN-UHFFFAOYSA-N OFM 1984 C20H24N2O2 324.424 3646 3.42 -4.76 84-55-9 51.22 0 viquidil -dil " -INDIGO-08151712102D 24 26 0 0 0 0 0 0 0 0999 V2000 -0.0041 -3.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -3.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7187 -3.6368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -2.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -3.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -1.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -1.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -3.6368 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7167 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4293 -2.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -4.4620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8566 -3.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4293 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -0.7372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 -1.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -4.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 -4.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5692 -3.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -2.3958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -4.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5692 -4.4620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5712 -1.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 5 1 6 0 0 0 12 8 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 15 2 0 0 0 0 12 17 1 6 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 22 2 0 0 0 0 18 23 1 0 0 0 0 19 23 1 0 0 0 0 21 24 1 0 0 0 0 M END " f 9 8 3 0 0 1 6 NA 4 1 InChI=1S/C20H24N2O2/c1-3-14-13-21-10-8-15(14)4-7-20(23)17-9-11-22-19-6-5-16(24-2)12-18(17)19/h3,5-6,9,11-12,14-15,21H,1,4,7-8,10,13H2,2H3/t14-,15+/m0/s1 COC1=CC=C2N=CC=C(C(=O)CC[C@@H]3CCNC[C@@H]3C=C)C2=C1 17 DKRSEIPLAZTSFD-LSDHHAIUSA-N 1985 C20H24N2O2 324.424 2346 2.79 -2.99 56-54-2 45.59 0 quinidine 7 " -INDIGO-08151712102D 25 28 0 0 0 0 0 0 0 0999 V2000 0.0000 -3.2252 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7147 -3.6368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7147 -3.6368 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7126 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4273 -3.2211 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0 0.7147 -4.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -3.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6648 -3.8457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4273 -4.8839 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4252 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1399 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -4.4682 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1304 -4.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1399 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8545 -2.3959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8545 -4.8818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5692 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5692 -4.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7147 -2.8115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 3 1 0 0 0 0 4 1 1 6 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 7 4 1 0 0 0 0 4 8 1 0 0 0 0 4 25 1 1 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 6 0 0 0 7 13 1 0 0 0 0 14 8 1 6 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 16 2 0 0 0 0 18 12 1 0 0 0 0 13 19 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 6 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 M END " An optical isomer of quinine, extracted from the bark of the CHINCHONA tree and similar plant species. This alkaloid dampens the excitability of cardiac and skeletal muscles by blocking sodium and potassium currents across cellular membranes. It prolongs cellular ACTION POTENTIALS, and decreases automaticity. Quinidine also blocks muscarinic and alpha-adrenergic neurotransmission. f 9 9 2 0 0 0 4 NA 4 1 InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1 COC1=CC=C2N=CC=C([C@H](O)[C@H]3C[C@@H]4CC[N@]3C[C@@H]4C=C)C2=C1 21 6 LOUPRKONTZGTKE-LHHVKLHASA-N OFP 1986 C10H16N2O4S3 324.43 949 0.15 -2.67 120279-96-1 106.33 0 dorzolamide 36 " -INDIGO-08151712102D 19 20 0 0 0 0 0 0 0 0999 V2000 -1.5783 -0.8004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -1.4514 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5282 -0.8291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -1.8629 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3562 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3603 -1.4514 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -3.1014 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0727 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -3.9264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -1.4514 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -4.3378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.8629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2006 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3757 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4995 -3.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 5 2 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 6 0 0 0 5 9 1 0 0 0 0 10 6 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 10 9 1 0 0 0 0 10 13 1 1 0 0 0 11 12 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 M END " topically effective ocular hypotensive carbonic anhydrase inhibitor; RN refers to mono-HCl (4S-trans)-isomer f 4 6 0 0 0 0 3 NA 6 2 InChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)/t6-,8-/m0/s1 CCN[C@H]1C[C@H](C)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O 13 36 IAVUPMFITXYVAF-XPUUQOCRSA-N OFP 1987 C22H28O2 324.464 1110 3.35 -4.64 54048-10-1 37.3 0 etonogestrel 8 -gest- " -INDIGO-08151712102D 28 31 0 0 0 0 0 0 0 0999 V2000 1.0669 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -0.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -1.9781 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0669 -2.8095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7815 -1.5624 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3543 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -3.2252 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4941 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4941 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4941 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -2.8095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3543 -4.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2088 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -1.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -3.2252 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3583 -4.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -4.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7836 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7836 -4.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -3.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -4.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 -4.4702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -2.3999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -3.6347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -3.6347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -2.3999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 1 0 0 0 4 3 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 7 4 1 0 0 0 0 4 8 1 0 0 0 0 4 27 1 6 0 0 0 5 9 1 6 0 0 0 5 10 1 1 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 13 7 1 0 0 0 0 7 14 1 0 0 0 0 7 25 1 1 0 0 0 8 11 1 0 0 0 0 9 15 3 0 0 0 0 13 12 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 13 26 1 6 0 0 0 14 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 28 1 1 0 0 0 18 19 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 M END " metabolite of DESOGESTREL; structure given in first source; Implanon: implant containing etonogestrel (3-keto-desogestrel) f 0 15 5 2 0 1 1 NA 2 1 InChI=1S/C22H28O2/c1-4-21-13-14(3)20-17-9-7-16(23)12-15(17)6-8-18(20)19(21)10-11-22(21,24)5-2/h2,12,17-20,24H,3-4,6-11,13H2,1H3/t17-,18-,19-,20+,21-,22-/m0/s1 CC[C@]12CC(=C)[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#C 23 8 GCKFUYQCUCGESZ-BPIQYHPVSA-N OFP 1988 C21H28N2O 324.468 850 4.58 -4.07 552-25-0 23.55 0 diampromide " -INDIGO-08151712102D 24 25 0 0 0 0 0 0 0 0999 V2000 -1.7872 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2222 -1.1362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 5 2 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 13 17 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 M END " t 12 8 1 0 0 1 8 NA 3 0 InChI=1S/C21H28N2O/c1-4-21(24)23(20-13-9-6-10-14-20)17-18(2)22(3)16-15-19-11-7-5-8-12-19/h5-14,18H,4,15-17H2,1-3H3 CCC(=O)N(CC(C)N(C)CCC1=CC=CC=C1)C1=CC=CC=C1 14 RXTHKWVSXOIHJS-UHFFFAOYSA-N 1989 C16H13ClN6 324.77 3651 2.47 -3.2 129731-10-8 61.42 0 vorozole -rozole " -INDIGO-08151712102D 23 26 0 0 0 0 0 0 0 0999 V2000 -0.7615 -4.0369 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0471 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7615 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4780 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4780 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0491 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7441 -5.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1311 -3.9428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3818 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4780 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0491 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5753 -5.2202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8127 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3818 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0983 -4.0369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7615 -1.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8107 -5.2734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0983 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8107 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7615 -0.7370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 2 0 0 0 0 10 16 2 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 17 1 0 0 0 0 13 19 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 22 2 0 0 0 0 M END " f 14 2 0 0 1 0 3 NA 6 0 InChI=1S/C16H13ClN6/c1-22-15-8-12(4-7-14(15)20-21-22)16(23-10-18-9-19-23)11-2-5-13(17)6-3-11/h2-10,16H,1H3/t16-/m0/s1 CN1N=NC2=C1C=C(C=C2)[C@@H](N1C=NC=N1)C1=CC=C(Cl)C=C1 21 XLMPPFTZALNBFS-INIZCTEOSA-N 1990 C19H17ClN2O 324.81 2240 3.93 -4.91 2955-38-6 32.67 0 prazepam -azepam " -INDIGO-08151712102D 23 26 0 0 0 0 0 0 0 0999 V2000 0.1515 -5.6113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5712 -5.2121 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1515 -6.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2846 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3982 -5.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1494 -7.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8619 -6.8519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2846 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4319 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8609 -5.8959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7135 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9990 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4319 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1444 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7135 -3.6235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9990 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1444 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7135 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2846 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8588 -3.2120 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7135 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2846 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9990 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 17 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 M END " A benzodiazepine that is used in the treatment of ANXIETY DISORDERS. f 12 5 2 0 1 2 3 NA 3 0 InChI=1S/C19H17ClN2O/c20-15-8-9-17-16(10-15)19(14-4-2-1-3-5-14)21-11-18(23)22(17)12-13-6-7-13/h1-5,8-10,13H,6-7,11-12H2 ClC1=CC=C2N(CC3CC3)C(=O)CN=C(C3=CC=CC=C3)C2=C1 22 MWQCHHACWWAQLJ-UHFFFAOYSA-N OFM 1991 C16H23NO6 325.361 481 1.4 -3.63 21434-91-3 94.09 0 capobenic acid " -INDIGO-08151712102D 23 23 0 0 0 0 0 0 0 0999 V2000 -3.9330 -3.2140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6479 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5012 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9330 -1.5630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5012 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5012 -4.0396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6479 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -4.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9330 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6479 -1.5630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9330 -2.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 M END " f 6 8 2 0 0 2 10 NA 7 2 InChI=1S/C16H23NO6/c1-21-12-9-11(10-13(22-2)15(12)23-3)16(20)17-8-6-4-5-7-14(18)19/h9-10H,4-8H2,1-3H3,(H,17,20)(H,18,19) COC1=CC(=CC(OC)=C1OC)C(=O)NCCCCCC(O)=O 9 MPTXLVRHYGBOQY-UHFFFAOYSA-N 2120 C20H33NO3 335.488 2018 5.01 -4.33 468-61-1 38.77 1 oxeladin " -INDIGO-08151712102D 24 24 0 0 0 0 0 0 0 0999 V2000 -2.5016 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7790 -2.3747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7790 -3.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 M END " f 6 13 1 0 0 1 13 NA 4 0 InChI=1S/C20H33NO3/c1-5-20(6-2,18-12-10-9-11-13-18)19(22)24-17-16-23-15-14-21(7-3)8-4/h9-13H,5-8,14-17H2,1-4H3 CCN(CC)CCOCCOC(=O)C(CC)(CC)C1=CC=CC=C1 8 IQADUMSPOQKAAO-UHFFFAOYSA-N 1992 C19H23N3O2 325.412 1042 1.23 -3.01 60-79-7 68.36 0 ergometrine -erg- " -INDIGO-08151712102D 25 28 0 0 0 0 0 0 0 0999 V2000 1.4228 -3.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7083 -3.2222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -3.6378 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7083 -2.3911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -4.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -1.9734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4309 -3.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -2.3911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -4.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -4.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -5.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7185 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -4.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -3.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -5.7156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -1.1484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8558 -4.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -2.8128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 25 1 1 0 0 0 7 4 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 1 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 19 1 0 0 0 0 20 15 1 0 0 0 0 17 19 1 0 0 0 0 17 21 2 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 6 0 0 0 22 24 1 0 0 0 0 M END " An ergot alkaloid (ERGOT ALKALOIDS) with uterine and VASCULAR SMOOTH MUSCLE contractile properties. f 8 8 3 0 0 1 3 NA 5 3 InChI=1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)/t11-,13+,17+/m0/s1 C[C@@H](CO)NC(=O)[C@H]1CN(C)[C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1 21 WVVSZNPYNCNODU-XTQGRXLLSA-N 1993 C15H23N3O3S 325.43 1648 2.5 -2.52 32887-01-7 73.21 0 mecillinam -cillinam " -INDIGO-08151712102D 23 25 0 0 0 0 0 0 0 0999 V2000 3.1178 -3.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8343 -3.1362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1178 -4.3748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4034 -3.1362 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9888 -3.1362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4034 -2.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9888 -2.3112 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1638 -3.1362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6971 -1.8998 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1638 -2.3112 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4176 -3.7197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5507 -1.8998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2651 -2.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9796 -1.8998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1618 -1.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4934 -2.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9070 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3184 -2.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6480 -1.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8364 -1.8998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9888 -1.4862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8159 -1.5968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2284 -2.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 1 1 6 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 7 5 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 9 1 0 0 0 0 10 7 1 0 0 0 0 7 21 1 6 0 0 0 10 8 1 0 0 0 0 8 11 2 0 0 0 0 10 12 1 1 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 20 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 M END " An amidinopenicillanic acid derivative with broad spectrum antibacterial action. f 0 12 3 0 0 3 2 NA 6 1 InChI=1S/C15H23N3O3S/c1-15(2)11(14(20)21)18-12(19)10(13(18)22-15)16-9-17-7-5-3-4-6-8-17/h9-11,13H,3-8H2,1-2H3,(H,20,21)/b16-9+/t10-,11+,13-/m1/s1 CC1(C)S[C@@H]2[C@H](\N=C\N3CCCCCC3)C(=O)N2[C@H]1C(O)=O 16 BWWVAEOLVKTZFQ-ISVUSNJMSA-N OFM 1994 C18H31NO4 325.449 380 1.79 -3.66 66722-44-9 59.95 0 bisoprolol 53 -olol " -INDIGO-08151712102D 23 23 0 0 0 0 0 0 0 0999 V2000 -1.4310 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0032 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7177 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0032 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8558 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2847 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7156 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 M END " A cardioselective beta-1 adrenergic blocker. It is effective in the management of HYPERTENSION and ANGINA PECTORIS. t 6 12 0 0 0 0 12 NA 5 2 InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3 CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1 6 30 VHYCDWMUTMEGQY-UHFFFAOYSA-N OFP 1995 C21H27NO2 325.452 1419 3.96 -3.49 23210-56-2 43.7 0 ifenprodil -dil " -INDIGO-08151712102D 24 26 0 0 0 0 0 0 0 0999 V2000 -2.1454 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 M END " NMDA receptor antagonist; RN given refers to parent cpd without isomeric designation; structure f 12 9 0 0 0 0 5 NA 3 2 InChI=1S/C21H27NO2/c1-16(21(24)19-7-9-20(23)10-8-19)22-13-11-18(12-14-22)15-17-5-3-2-4-6-17/h2-10,16,18,21,23-24H,11-15H2,1H3 CC(C(O)C1=CC=C(O)C=C1)N1CCC(CC2=CC=CC=C2)CC1 16 UYNVMODNBIQBMV-UHFFFAOYSA-N 1996 C21H27NO2 325.452 1069 5.05 -4.47 90-54-0 29.54 1 etafenone -afenone " -INDIGO-08151712102D 24 25 0 0 0 0 0 0 0 0999 V2000 0.7145 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 M END " used in therapy of anigna pectoris; RN given refers to parent cpd; synonym baxacor is HCl; structure f 12 8 1 0 0 1 10 NA 3 0 InChI=1S/C21H27NO2/c1-3-22(4-2)16-17-24-21-13-9-8-12-19(21)20(23)15-14-18-10-6-5-7-11-18/h5-13H,3-4,14-17H2,1-2H3 CCN(CC)CCOC1=C(C=CC=C1)C(=O)CCC1=CC=CC=C1 13 OEGDFSLNGABBKJ-UHFFFAOYSA-N 1998 C19H27N5 325.46 781 1.83 -2.64 72822-12-9 37.19 0 dapiprazole 1 -piprazole " -INDIGO-08151712102D 24 27 0 0 0 0 0 0 0 0999 V2000 -0.7165 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8598 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -1.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8598 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 12 16 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 M END " f 8 11 0 0 0 0 4 NA 5 0 InChI=1S/C19H27N5/c1-16-6-2-3-7-17(16)23-14-12-22(13-15-23)11-9-19-21-20-18-8-4-5-10-24(18)19/h2-3,6-7H,4-5,8-15H2,1H3 CC1=C(C=CC=C1)N1CCN(CCC2=NN=C3CCCCN23)CC1 19 1 RFWZESUMWJKKRN-UHFFFAOYSA-N OFM 1999 C22H31NO 325.496 2705 5.24 -4.78 124937-51-5 23.47 1 tolterodine 45 " -INDIGO-08151712102D 24 25 0 0 0 0 0 0 0 0999 V2000 -0.0020 -4.0370 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0020 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -6.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 6 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 12 18 2 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 M END " An ANTIMUSCARINIC AGENT selective for the MUSCARINIC RECEPTORS of the BLADDER that is used in the treatment of URINARY INCONTINENCE and URINARY URGE INCONTINENCE. f 12 10 0 0 0 0 7 NA 2 1 InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s1 CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(O)C=CC(C)=C1)C(C)C 12 28 OOGJQPCLVADCPB-HXUWFJFHSA-N OFP 2000 C18H13ClFN3 325.77 1802 3.42 -4.52 59467-70-8 30.18 0 midazolam 72 -azepam " -INDIGO-08151712102D 23 26 0 0 0 0 0 0 0 0999 V2000 0.1433 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7168 -1.3291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7147 -2.1524 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1442 -1.3291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -2.5660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4274 -2.5660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1442 -2.1544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -3.3913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7147 -2.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4274 -3.3913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3133 -4.1532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7147 -3.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4294 -2.5660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1407 -4.1532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4014 -4.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4294 -3.3913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3871 -5.3880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1243 -4.1655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1442 -3.8030 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3277 -5.7997 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0936 -5.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8308 -4.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8165 -5.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 16 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 M END " A short-acting hypnotic-sedative drug with anxiolytic and amnestic properties. It is used in dentistry, cardiac surgery, endoscopic procedures, as preanesthetic medication, and as an adjunct to local anesthesia. The short duration and cardiorespiratory stability makes it useful in poor-risk, elderly, and cardiac patients. It is water-soluble at pH less than 4 and lipid-soluble at physiological pH. f 15 2 1 0 2 1 1 NA 3 0 InChI=1S/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3 CC1=NC=C2CN=C(C3=CC(Cl)=CC=C3N12)C1=C(F)C=CC=C1 22 56 DDLIGBOFAVUZHB-UHFFFAOYSA-N OFP 2001 C19H20ClN3 325.84 672 4.28 -4.21 442-52-4 21.06 0 clemizole " -INDIGO-08151712102D 23 26 0 0 0 0 0 0 0 0999 V2000 -0.3112 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3112 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0256 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0277 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4012 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0256 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7401 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0277 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7421 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1157 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4012 -4.4485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7401 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4545 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7421 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4566 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8302 -3.6235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4545 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4566 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5139 -3.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0697 -4.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1690 -0.7370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1670 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9008 -4.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 12 17 2 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 22 23 1 0 0 0 0 M END " f 13 6 0 0 1 0 4 NA 3 0 InChI=1S/C19H20ClN3/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22/h1-2,5-10H,3-4,11-14H2 ClC1=CC=C(CN2C(CN3CCCC3)=NC3=C2C=CC=C3)C=C1 20 CJXAEXPPLWQRFR-UHFFFAOYSA-N 2002 C15H22N2O6 326.349 1940 2.02 -2.89 81486-22-8 105.77 0 nipradilol -dilol " -INDIGO-08151712102D 23 24 0 0 0 0 0 0 0 0999 V2000 0.0041 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7106 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 -3.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7085 -3.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1399 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -2.7993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 -4.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4293 -2.7993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7085 -4.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8545 -1.9740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4293 -4.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 -4.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1419 -3.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5713 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1419 -4.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2859 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5713 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 -4.4600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5713 -4.0463 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5713 -3.2211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2859 -4.4600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 11 14 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 M CHG 2 21 1 23 -1 M END " f 6 9 0 0 0 0 8 NA 8 2 InChI=1S/C15H22N2O6/c1-10(2)16-7-12(18)8-21-14-5-3-4-11-6-13(23-17(19)20)9-22-15(11)14/h3-5,10,12-13,16,18H,6-9H2,1-2H3 CC(C)NCC(O)COC1=C2OCC(CC2=CC=C1)O[N+]([O-])=O 12 OMCPLEZZPVJJIS-UHFFFAOYSA-N 2004 C19H22N2O3 326.396 426 4.67 -3.78 3583-64-0 69.64 0 bumadizone -zone " -INDIGO-08151712102D 24 25 0 0 0 0 0 0 0 0999 V2000 1.0707 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 5 2 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 2 0 0 0 0 12 19 1 0 0 0 0 13 20 2 0 0 0 0 14 21 2 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 19 23 2 0 0 0 0 20 23 1 0 0 0 0 22 24 1 0 0 0 0 M END " an anlgesic, antipyretic and anti-inflammatory agent; minor descriptor (75-86); on line & INDEX MEDICUS search MALONATES (75-86); RN given refers to parent cpd t 12 5 2 0 0 2 8 NA 5 2 InChI=1S/C19H22N2O3/c1-2-3-14-17(19(23)24)18(22)21(16-12-8-5-9-13-16)20-15-10-6-4-7-11-15/h4-13,17,20H,2-3,14H2,1H3,(H,23,24) CCCCC(C(O)=O)C(=O)N(NC1=CC=CC=C1)C1=CC=CC=C1 15 FLWFHHFTIRLFPV-UHFFFAOYSA-N 2005 C21H26O3 326.436 3392 7.29 -5.08 1843-05-6 46.53 1 octabenzone " -INDIGO-08151712102D 24 25 0 0 0 0 0 0 0 0999 V2000 -3.2141 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2141 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9282 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6402 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9282 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0721 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3562 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6402 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0721 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3562 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -3.2101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7841 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2141 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9282 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6422 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3562 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 M END " f 12 8 1 0 0 1 10 NA 3 1 InChI=1S/C21H26O3/c1-2-3-4-5-6-10-15-24-18-13-14-19(20(22)16-18)21(23)17-11-8-7-9-12-17/h7-9,11-14,16,22H,2-6,10,15H2,1H3 CCCCCCCCOC1=CC(O)=C(C=C1)C(=O)C1=CC=CC=C1 13 QUAMTGJKVDWJEQ-UHFFFAOYSA-N 2006 C21H26O3 326.436 3366 2.46 -4.55 34816-55-2 49.69 0 moxestrol -estr- " -INDIGO-08151712102D 27 30 0 0 0 0 0 0 0 0999 V2000 -1.0706 -1.5640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.9775 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3562 -2.8086 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3562 -1.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.2242 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0686 -3.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -1.9775 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0686 -2.8086 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3562 -4.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -4.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 -2.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 -1.5619 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4934 -2.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -4.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 -4.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4954 -3.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4954 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4934 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4954 -4.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2099 -1.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2099 -4.4688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -2.3992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.6336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -3.6336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 1 0 0 0 4 3 1 0 0 0 0 3 5 1 0 0 0 0 6 4 1 0 0 0 0 4 7 1 0 0 0 0 4 26 1 6 0 0 0 8 5 1 0 0 0 0 9 6 1 0 0 0 0 6 10 1 0 0 0 0 6 25 1 1 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 1 0 0 0 14 8 1 0 0 0 0 9 15 1 0 0 0 0 9 27 1 6 0 0 0 10 16 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 14 19 1 6 0 0 0 14 20 1 1 0 0 0 14 21 1 0 0 0 0 15 21 1 0 0 0 0 17 22 2 0 0 0 0 18 22 1 0 0 0 0 19 23 3 0 0 0 0 22 24 1 0 0 0 0 M END " f 6 13 0 2 0 0 1 NA 3 2 InChI=1S/C21H26O3/c1-4-21(23)10-9-17-16-7-5-13-11-14(22)6-8-15(13)19(16)18(24-3)12-20(17,21)2/h1,6,8,11,16-19,22-23H,5,7,9-10,12H2,2-3H3/t16-,17-,18-,19+,20-,21-/m0/s1 CO[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#C)[C@@H]2CCC3=C(C=CC(O)=C3)[C@@H]12 21 MTMZZIPTQITGCY-OLGWUGKESA-N 2007 C21H26O3 326.436 78 6.07 -5.83 55079-83-9 46.53 1 acitretin 23 -retin " -INDIGO-08151712102D 24 24 0 0 0 0 0 0 0 0999 V2000 -1.4298 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5746 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2915 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5746 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2915 -3.2140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0064 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5746 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2895 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0044 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2895 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 M END " An oral retinoid effective in the treatment of psoriasis. It is the major metabolite of ETRETINATE with the advantage of a much shorter half-life when compared with etretinate. f 6 6 9 0 0 1 6 NA 3 1 InChI=1S/C21H26O3/c1-14(8-7-9-15(2)12-21(22)23)10-11-19-16(3)13-20(24-6)18(5)17(19)4/h7-13H,1-6H3,(H,22,23)/b9-7+,11-10+,14-8+,15-12+ COC1=C(C)C(C)=C(\C=C\C(\C)=C\C=C\C(\C)=C\C(O)=O)C(C)=C1 11 8 IHUNBGSDBOWDMA-AQFIFDHZSA-N OFP 2008 C20H26N2O2 326.44 889 3.27 -3.02 1435-55-8 45.59 0 hydroquinidine " -INDIGO-08151712102D 25 28 0 0 0 0 0 0 0 0999 V2000 0.0000 -3.2252 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7147 -3.6368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7147 -3.6368 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7126 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4273 -3.2211 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0 0.7147 -4.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -3.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6648 -3.8457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4273 -4.8839 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4252 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1399 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -4.4682 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1304 -4.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1399 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8545 -2.3959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8545 -4.8818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5692 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5692 -4.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7147 -2.8115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 3 1 0 0 0 0 4 1 1 6 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 7 4 1 0 0 0 0 4 8 1 0 0 0 0 4 25 1 1 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 6 0 0 0 7 13 1 0 0 0 0 14 8 1 6 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 16 2 0 0 0 0 18 12 1 0 0 0 0 13 19 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 6 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 M END " urinary quinine metabolite; RN given refers to (9S)-isomer; structure in Merck Index, 9th ed, #4703 f 9 11 0 0 0 0 4 NA 4 1 InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13-,14-,19+,20-/m0/s1 CC[C@H]1C[N@@]2CC[C@H]1C[C@@H]2[C@@H](O)C1=CC=NC2=CC=C(OC)C=C12 20 LJOQGZACKSYWCH-LHHVKLHASA-N 2009 C20H26N2O2 326.44 100 2.17000007629395 -1.9 4360-12-7 46.94 0 ajmaline -aj- " -INDIGO-08151712102D 27 32 0 0 0 0 0 0 0 0999 V2000 -0.9175 -0.7291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3402 -1.3043 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3402 -2.5053 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9058 -1.3043 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3504 -3.3357 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7742 -2.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3605 -2.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0714 -2.5053 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0714 -4.9964 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3605 -3.7508 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0633 -3.7508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7742 -3.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4850 -2.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0714 -3.3357 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0 0.3605 -4.5812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7823 -4.5812 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0633 -4.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4850 -3.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1979 -2.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7823 -3.7508 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4891 -4.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1979 -3.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4891 -3.3438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1959 -4.5812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3504 -4.1519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3605 -2.9346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8891 -1.8248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 4 2 1 1 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 6 0 0 0 8 4 1 0 0 0 0 4 9 1 0 0 0 0 10 5 1 0 0 0 0 5 11 1 0 0 0 0 5 25 1 1 0 0 0 6 12 1 0 0 0 0 6 13 2 0 0 0 0 8 7 1 0 0 0 0 14 8 1 1 0 0 0 8 27 1 6 0 0 0 9 15 1 6 0 0 0 16 9 1 0 0 0 0 14 10 1 0 0 0 0 10 15 1 0 0 0 0 10 26 1 6 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 20 16 1 0 0 0 0 16 21 1 1 0 0 0 18 22 1 0 0 0 0 19 22 2 0 0 0 0 20 23 1 6 0 0 0 21 24 1 0 0 0 0 M END " An alkaloid found in the root of RAUWOLFIA SERPENTINA, among other plant sources. It is a class Ia antiarrhythmic agent that apparently acts by changing the shape and threshold of cardiac action potentials. f 6 14 0 0 0 0 1 NA 4 2 InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10-,11-,14-,15-,16-,17-,18+,19+,20+/m0/s1 CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)C5=CC=CC=C5[C@]44C[C@@H]([C@H]2[C@H]4O)N3[C@@H]1O 24 CJDRUOGAGYHKKD-RQBLFBSQSA-N 2010 C19H22N2OS 326.46 2627 3.66 -4.49 5845-26-1 23.55 0 tiazesim " -INDIGO-08151712102D 23 25 0 0 0 0 0 0 0 0999 V2000 0.9274 -1.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6418 -1.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2129 -1.9632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3562 -1.5497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4995 -2.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6141 -1.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0727 -1.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3562 -0.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4995 -3.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2160 -2.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0768 -1.2795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9294 -2.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2129 -3.9633 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2160 -3.9633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9284 -2.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9294 -3.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9284 -3.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6439 -3.9633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6439 -4.7883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3583 -3.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3583 -5.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0727 -3.9633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0727 -4.7883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 16 12 1 0 0 0 0 16 13 1 0 0 0 0 14 17 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 M END " t 12 6 1 0 0 1 4 NA 3 0 InChI=1S/C19H22N2OS/c1-20(2)12-13-21-16-10-6-7-11-17(16)23-18(14-19(21)22)15-8-4-3-5-9-15/h3-11,18H,12-14H2,1-2H3 CN(C)CCN1C2=CC=CC=C2SC(CC1=O)C1=CC=CC=C1 18 QJJXOEFWXSQISU-UHFFFAOYSA-N 2011 C19H22N2OS 326.46 73 4.38 -4.52 61-00-7 23.55 0 acepromazine " -INDIGO-08151712102D 23 25 0 0 0 0 0 0 0 0999 V2000 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 7 20 1 0 0 0 0 15 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 M END " Acepromazine, a phenothiazine derivatives, was first used in the 1950s in the treatment of PSYCHOSES. Now, it is commonly used as tranquilizer/sedative agent in dogs, cats, horses, and other animals. It is thought to block dopamine receptors in the brain or inhibit the activity of dopamine in other ways. f 12 6 1 0 0 1 5 NA 3 0 InChI=1S/C19H22N2OS/c1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)23-19/h4-5,7-10,13H,6,11-12H2,1-3H3 CN(C)CCCN1C2=CC=CC=C2SC2=CC=C(C=C12)C(C)=O 17 NOSIYYJFMPDDSA-UHFFFAOYSA-N 2012 C19H22N2OS 326.46 50 4.38 -4.43 13461-01-3 23.55 0 aceprometazine " -INDIGO-08151712102D 23 25 0 0 0 0 0 0 0 0999 V2000 -0.6112 0.8878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1033 0.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1033 -0.3497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6112 -0.7622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3256 -0.3497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3256 0.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0401 0.8878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7546 0.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7546 -0.3497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0401 -0.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0401 -1.5872 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3256 -1.9997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6112 -1.5872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1033 -1.9997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1033 -2.8247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6112 -3.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3256 -2.8247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8178 -3.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5323 -2.8247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8178 -4.0622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8178 0.8878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8178 1.7128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5323 0.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 2 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 M END " t 12 6 1 0 0 1 4 NA 3 0 InChI=1S/C19H22N2OS/c1-13(20(3)4)12-21-16-7-5-6-8-18(16)23-19-10-9-15(14(2)22)11-17(19)21/h5-11,13H,12H2,1-4H3 CC(CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O)N(C)C 17 XLOQNFNTQIRSOX-UHFFFAOYSA-N 2013 C22H30O2 326.48 2285 4.07 -4.63 34184-77-5 34.14 0 promegestone -gest- " -INDIGO-08151712102D 26 29 0 0 0 0 0 0 0 0999 V2000 1.0666 -1.7339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0666 -2.5589 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0666 -3.3900 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7810 -2.1413 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3542 -2.1413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -3.8056 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4934 -3.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4954 -1.7298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4934 -2.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -2.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -3.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -4.6367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4954 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0666 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.8056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -5.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2099 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -4.6367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7831 -3.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7831 -5.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4954 -3.8056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4954 -4.6367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2099 -5.0482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -2.9806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0666 -4.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 26 1 6 0 0 0 4 8 1 1 0 0 0 4 9 1 6 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 25 1 1 0 0 0 7 10 1 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 11 12 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 M END " A synthetic progestin which is useful for the study of progestin distribution and progestin tissue receptors, as it is not bound by transcortin and binds to progesterone receptors with a higher association constant than progesterone. f 0 16 6 0 0 2 2 NA 2 0 InChI=1S/C22H30O2/c1-4-20(24)22(3)12-10-19-18-7-5-14-13-15(23)6-8-16(14)17(18)9-11-21(19,22)2/h13,18-19H,4-12H2,1-3H3/t18-,19+,21+,22-/m1/s1 CCC(=O)[C@@]1(C)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3CC[C@]12C 22 QFFCYTLOTYIJMR-XMGTWHOFSA-N 2014 C21H30N2O 326.484 428 5.1 -4.35 32421-46-8 23.55 1 bunaftine " -INDIGO-08151712102D 24 25 0 0 0 0 0 0 0 0999 V2000 0.7167 -3.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -2.6477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4314 -2.6477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 -3.8866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -3.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4293 -4.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 -4.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4273 -2.6477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4293 -5.1337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1419 -3.8866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 -5.1337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -1.1631 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 -3.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 -5.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1419 -5.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8545 -4.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -0.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -1.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -2.6477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8545 -5.1337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8443 -1.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1317 -2.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 1 0 0 0 0 13 16 2 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 17 22 1 0 0 0 0 18 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 M END " N-Butyl-N-(2-(diethylamino)ethyl)-1-naphthamide. A proposed antiarrhythmic that prolongs myocardial refractory period and stabilizes cell membranes. f 10 10 1 0 0 1 9 NA 3 0 InChI=1S/C21H30N2O/c1-4-7-15-23(17-16-22(5-2)6-3)21(24)20-14-10-12-18-11-8-9-13-19(18)20/h8-14H,4-7,15-17H2,1-3H3 CCCCN(CCN(CC)CC)C(=O)C1=CC=CC2=CC=CC=C12 13 WWGZXRYELYWJBD-UHFFFAOYSA-N 2015 C20H26N2S 326.5 3742 6.03 -5.31 523-54-6 6.48 1 etymemazine " -INDIGO-08151712102D 23 25 0 0 0 0 0 0 0 0999 V2000 3.9141 -2.5109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9141 -1.6859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1996 -1.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4851 -1.6859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7706 -1.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7706 -0.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0562 -0.0359 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0562 0.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 1.2016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 2.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0562 2.4391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7706 2.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7706 1.2016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4851 0.7891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1996 1.2016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9141 0.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9141 -0.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6285 1.2016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6285 2.0266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9141 2.4391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3430 2.4391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4851 -0.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1996 -0.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 15 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 14 22 1 0 0 0 0 6 22 1 0 0 0 0 22 23 2 0 0 0 0 3 23 1 0 0 0 0 M END " t 12 8 0 0 0 0 5 NA 2 0 InChI=1S/C20H26N2S/c1-5-16-10-11-20-18(12-16)22(14-15(2)13-21(3)4)17-8-6-7-9-19(17)23-20/h6-12,15H,5,13-14H2,1-4H3 CCC1=CC=C2SC3=CC=CC=C3N(CC(C)CN(C)C)C2=C1 16 USKHCLAXJXCWMO-UHFFFAOYSA-N 2016 C13H9BrClNO2 326.57 3040 5.23 -4.29 3679-64-9 49.33 1 bromochlorosalicylanilide -salan " -INDIGO-08151712102D 18 19 0 0 0 0 0 0 0 0999 V2000 0.3562 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.9735 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -0.7370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 M END " f 12 0 1 0 2 1 2 NA 3 2 InChI=1S/C13H9BrClNO2/c14-8-1-6-12(17)11(7-8)13(18)16-10-4-2-9(15)3-5-10/h1-7,17H,(H,16,18) OC1=C(C=C(Br)C=C1)C(=O)NC1=CC=C(Cl)C=C1 14 QBSGXIBYUQJHMJ-UHFFFAOYSA-N 2017 C22H46O 326.609 940 10.35 -7.22 661-19-8 20.23 1 docosanol 12 " -INDIGO-08151712102D 23 22 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5746 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5746 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2915 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2895 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0064 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0044 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7213 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7193 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4362 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4342 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1511 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1491 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8661 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8640 -1.1492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 M END " f 0 22 0 0 0 0 20 NA 1 1 InChI=1S/C22H46O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h23H,2-22H2,1H3 CCCCCCCCCCCCCCCCCCCCCCO 0 12 NOPFSRXAKWQILS-UHFFFAOYSA-N OFP 2024 C20H25NO3 327.424 3149 3.67 -4.03 509-78-4 38.77 0 dimenoxadol -adol " -INDIGO-08151712102D 24 25 0 0 0 0 0 0 0 0999 V2000 0.9560 -3.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2436 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9560 -2.6674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6705 -3.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2416 -3.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2436 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9560 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6705 -2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6705 -4.7289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3870 -3.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4708 -3.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2416 -4.7289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9560 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3849 -2.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3870 -5.1425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0994 -3.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1874 -3.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4708 -5.1425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6705 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0994 -4.7289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1874 -4.7289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3849 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0994 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3849 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 13 19 1 0 0 0 0 15 20 2 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 M END " f 12 7 1 0 0 1 9 NA 4 0 InChI=1S/C20H25NO3/c1-4-24-20(17-11-7-5-8-12-17,18-13-9-6-10-14-18)19(22)23-16-15-21(2)3/h5-14H,4,15-16H2,1-3H3 CCOC(C(=O)OCCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1 14 RHUWRJWFHUKVED-UHFFFAOYSA-N 2018 C18H19ClN4 326.83 722 3.56 -3.25 5786-21-0 30.87 0 clozapine 61 -apine " -INDIGO-08151712102D 23 26 0 0 0 0 0 0 0 0999 V2000 1.9594 3.9102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3173 3.1669 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1400 3.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4980 2.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0332 1.6803 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2105 1.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8526 2.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3912 0.9370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2162 0.9370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7305 0.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5189 0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1237 -0.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9120 0.2172 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9401 -0.8303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1517 -1.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5470 -0.5123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8037 -0.8703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0604 -0.5123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8768 0.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0884 0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4837 -0.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6673 -0.8303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4556 -1.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 10 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 8 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 M END " A tricylic dibenzodiazepine, classified as an atypical antipsychotic agent. It binds several types of central nervous system receptors, and displays a unique pharmacological profile. Clozapine is a serotonin antagonist, with strong binding to 5-HT 2A/2C receptor subtype. It also displays strong affinity to several dopaminergic receptors, but shows only weak antagonism at the dopamine D2 receptor, a receptor commonly thought to modulate neuroleptic activity. Agranulocytosis is a major adverse effect associated with administration of this agent. f 12 5 1 0 1 1 0 NA 4 1 InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3 CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=C1C=CC=C2 22 20 QZUDBNBUXVUHMW-UHFFFAOYSA-N OFP 2030 C19H25N3S 327.49 173 4.63 -3.74 58-37-7 9.72 0 aminopromazine " -INDIGO-08151712102D 24 26 0 0 0 0 0 0 0 0999 V2000 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -3.7125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 16 1 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 17 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 16 24 1 0 0 0 0 M END " t 12 7 0 0 0 0 5 NA 3 0 InChI=1S/C19H25N3S/c1-20(2)13-15(21(3)4)14-22-16-9-5-7-11-18(16)23-19-12-8-6-10-17(19)22/h5-12,15H,13-14H2,1-4H3 CN(C)CC(CN1C2=CC=CC=C2SC2=C1C=CC=C2)N(C)C 16 YZQNFFLGIYEXMM-UHFFFAOYSA-N 2019 C13H8Cl2N2O4 327.12 1912 4.34 -4.61 50-65-7 95.15 0 niclosamide ni- " -INDIGO-08151712102D 21 22 0 0 0 0 0 0 0 0999 V2000 0.7165 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7104 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7104 -4.0370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7104 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -6.5120 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8619 -1.9612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 11 16 2 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 14 18 2 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 M CHG 2 19 1 20 -1 M END " An antihelmintic that is active against most tapeworms. (From Martindale, The Extra Pharmacopoeia, 30th ed, p48). Although suggested as a potential treatment for COVID-19 based on its broad antiviral activity, including in vitro activity against coronaviruses, there are no data to support the use of niclosamide in the treatment of COVID-19. f 12 0 1 0 2 1 3 NA 6 2 InChI=1S/C13H8Cl2N2O4/c14-7-1-4-12(18)9(5-7)13(19)16-11-3-2-8(17(20)21)6-10(11)15/h1-6,18H,(H,16,19) OC1=C(C=C(Cl)C=C1)C(=O)NC1=C(Cl)C=C(C=C1)[N+]([O-])=O 15 RJMUSRYZPJIFPJ-UHFFFAOYSA-N OFM 2020 C15H13N5O4 327.3 3318 -0.25 -2.68 138117-50-7 125.68 0 leteprinim " -INDIGO-08151712102D 24 26 0 0 0 0 0 0 0 0999 V2000 -0.7165 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -2.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8598 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -4.0369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8598 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2887 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2887 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -5.2734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -6.5119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 M END " a neuroprotective agent that has been shown to improve memory; induces NGF-dependent nociceptive nerve sprouting f 9 2 4 0 0 4 5 NA 9 3 InChI=1S/C15H13N5O4/c21-11(19-10-3-1-9(2-4-10)15(23)24)5-6-20-8-18-12-13(20)16-7-17-14(12)22/h1-4,7-8H,5-6H2,(H,19,21)(H,23,24)(H,16,17,22) OC(=O)C1=CC=C(NC(=O)CCN2C=NC3=C2N=CNC3=O)C=C1 20 JMPOIZCOJJMTHI-UHFFFAOYSA-N 2021 C18H17NO5 327.336 2714 3.57 -4.59 53902-12-8 84.86 0 tranilast -ast " -INDIGO-08151712102D 24 25 0 0 0 0 0 0 0 0999 V2000 -1.7872 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 2 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 M END " antiallergic drug; potent inhibitor of homologous passive cutaneous anaphylaxis; structure f 12 2 4 0 0 2 6 NA 6 2 InChI=1S/C18H17NO5/c1-23-15-9-7-12(11-16(15)24-2)8-10-17(20)19-14-6-4-3-5-13(14)18(21)22/h3-11H,1-2H3,(H,19,20)(H,21,22)/b10-8+ COC1=C(OC)C=C(\C=C\C(=O)NC2=C(C=CC=C2)C(O)=O)C=C1 16 NZHGWWWHIYHZNX-CSKARUKUSA-N 2022 C19H21NO4 327.38 1878 0.16 -1.76 465-65-6 70 0 naloxone 126 nal- " -INDIGO-08151712102D 26 30 0 0 0 0 0 0 0 0999 V2000 0.7849 -1.8609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3709 -2.5740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0410 -3.2831 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0410 -1.8670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1969 -2.5740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8669 -3.2831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3709 -3.9902 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4529 -2.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8669 -1.8670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3689 -1.1497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6108 -3.2831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2809 -3.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2809 -2.5740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4816 -4.5599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1969 -3.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4570 -1.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0862 -0.7378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1068 -3.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1068 -2.5740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5985 -4.7136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8014 -1.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5187 -4.7054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5187 -3.2831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 -0.7378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3709 -4.8161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7952 -1.3834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 6 0 0 0 7 3 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 26 1 6 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 25 1 1 0 0 0 8 16 1 0 0 0 0 9 13 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 15 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 23 2 0 0 0 0 19 23 1 0 0 0 0 21 24 2 0 0 0 0 M END " A specific opiate antagonist that has no agonist activity. It is a competitive antagonist at mu, delta, and kappa opioid receptors. f 6 10 3 0 0 1 2 NA 5 2 InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m1/s1 OC1=CC=C2C[C@H]3N(CC=C)CC[C@@]45[C@@H](OC1=C24)C(=O)CC[C@@]35O 24 83 UZHSEJADLWPNLE-GRGSLBFTSA-N OFP 2026 C20H25NO3 327.424 298 3.76 -3.24 302-40-9 49.77 0 benactyzine " -INDIGO-08151712102D 24 25 0 0 0 0 0 0 0 0999 V2000 1.3102 -3.9038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1126 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3102 -3.0789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0266 -4.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5957 -4.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1126 -2.3869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6019 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0266 -5.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7411 -3.9038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1167 -3.9038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5957 -5.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6019 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7411 -5.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4555 -4.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8332 -4.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1167 -5.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3163 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4555 -5.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8332 -5.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0307 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7431 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0307 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4576 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3163 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 M END " A centrally acting muscarinic antagonist. Benactyzine has been used in the treatment of depression and is used in research to investigate the role of cholinergic systems on behavior. f 12 7 1 0 0 1 9 NA 4 1 InChI=1S/C20H25NO3/c1-3-21(4-2)15-16-24-19(22)20(23,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,23H,3-4,15-16H2,1-2H3 CCN(CC)CCOC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1 14 IVQOFBKHQCTVQV-UHFFFAOYSA-N 2027 C21H29NO2 327.468 1959 3.92 -4.73 53016-31-2 52.82 0 norelgestromin 2 -gest- " -INDIGO-08151712102D 28 31 0 0 0 0 0 0 0 0999 V2000 1.4268 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -0.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4268 -1.9775 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4268 -2.8087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1392 -1.5620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7144 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -3.2242 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8516 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1392 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8516 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.8087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7144 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5661 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -3.2242 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -4.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -4.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 -3.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8516 -4.4689 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5661 -4.0554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -2.3992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4268 -3.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -2.3992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 1 0 0 0 4 3 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 7 4 1 0 0 0 0 4 8 1 0 0 0 0 4 27 1 6 0 0 0 5 9 1 6 0 0 0 5 10 1 1 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 13 7 1 0 0 0 0 7 14 1 0 0 0 0 7 25 1 1 0 0 0 8 11 1 0 0 0 0 9 15 3 0 0 0 0 13 12 1 0 0 0 0 13 16 1 0 0 0 0 13 26 1 6 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 28 1 1 0 0 0 17 18 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 4 0 0 0 M END " transdermal hormonal contraceptive f 0 16 3 2 0 1 1 NA 3 2 InChI=1S/C21H29NO2/c1-3-20-11-9-17-16-8-6-15(22-24)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23-24H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1 CC[C@]12CC[C@H]3[C@@H](CCC4=CC(CC[C@H]34)=NO)[C@@H]1CC[C@@]2(O)C#C 22 2 ISHXLNHNDMZNMC-XUDSTZEESA-N OFP 2028 C21H29NO2 327.468 454 3.73000001907349 -3.31 42408-82-2 43.7 0 butorphanol 7 -orphan- " -INDIGO-08151712102D 25 29 0 0 0 0 0 0 0 0999 V2000 0.7267 -1.8650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3132 -2.5794 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0983 -3.2877 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0962 -1.8629 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1382 -2.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9233 -3.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5097 -2.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3132 -3.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3173 -1.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9253 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5517 -3.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3368 -2.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3368 -3.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5077 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1382 -3.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0318 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1618 -2.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1618 -3.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7462 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5733 -3.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5733 -4.7084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7462 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5712 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5712 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7390 -1.3818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 6 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 25 1 6 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 22 24 1 0 0 0 0 23 24 1 0 0 0 0 M END " Butorphanol is a mixed agonist-antagonist with low intrinsic activity at receptors of the mu-opioid type (morphine-like). It is also an agonist at k-opioid receptors. Its interactions with these receptors in the central nervous system apparently mediate most of its pharmacologic effects, including analgesia. f 6 15 0 0 0 0 2 NA 3 2 InChI=1S/C21H29NO2/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15/h6-7,13,15,19,23-24H,1-5,8-12,14H2/t19-,20+,21-/m1/s1 OC1=CC2=C(C[C@H]3N(CC4CCC4)CC[C@@]22CCCC[C@@]32O)C=C1 23 6 IFKLAQQSCNILHL-QHAWAJNXSA-N OFP 2031 C10H18ClN3O7 327.72 3519 -0.16 -1.32 58994-96-0 140.92 0 ranimustine -mustine " -INDIGO-08151712102D 21 21 0 0 0 0 0 0 0 0999 V2000 -0.7165 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -3.2120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.6234 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4289 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.9734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1434 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8598 -3.2120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1434 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8598 -2.3870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5743 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -3.6234 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 3 1 1 6 0 0 0 3 5 1 0 0 0 0 6 3 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 9 5 1 0 0 0 0 6 10 1 1 0 0 0 11 6 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 9 14 1 1 0 0 0 15 9 1 0 0 0 0 15 11 1 0 0 0 0 11 16 1 6 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 1 0 0 0 17 21 1 0 0 0 0 M END " f 0 9 1 0 1 1 6 NA 10 4 InChI=1S/C10H18ClN3O7/c1-20-9-8(17)7(16)6(15)5(21-9)4-12-10(18)14(13-19)3-2-11/h5-9,15-17H,2-4H2,1H3,(H,12,18)/t5-,6-,7+,8-,9+/m1/s1 CO[C@H]1O[C@H](CNC(=O)N(CCCl)N=O)[C@@H](O)[C@H](O)[C@H]1O 9 AHHFEZNOXOZZQA-ZEBDFXRSSA-N 2032 C16H22ClNO4 327.81 696 3.11 -3.52 26717-47-5 55.84 0 clofibride " -INDIGO-08151712102D 22 22 0 0 0 0 0 0 0 0999 V2000 -1.8120 -1.5990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0974 -2.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5265 -2.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3358 -1.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0974 -2.8377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3829 -2.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2390 -1.5990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5265 -2.8377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3849 -1.9737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3358 -0.7473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9556 -2.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2390 -3.2493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0995 -1.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9556 -2.8377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8140 -1.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6702 -3.2493 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5265 -1.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2411 -1.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9556 -1.5622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2411 -2.7988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6702 -1.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9556 -0.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 11 14 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 M END " f 6 8 2 0 1 2 8 NA 5 0 InChI=1S/C16H22ClNO4/c1-16(2,22-13-9-7-12(17)8-10-13)15(20)21-11-5-6-14(19)18(3)4/h7-10H,5-6,11H2,1-4H3 CN(C)C(=O)CCCOC(=O)C(C)(C)OC1=CC=C(Cl)C=C1 10 CXQGFLBVUNUQIA-UHFFFAOYSA-N 2033 C18H18ClN3O 327.81 1613 3.68 -3.5 1977-10-2 28.07 0 loxapine 27 -apine " -INDIGO-08151712102D 23 26 0 0 0 0 0 0 0 0999 V2000 2.2832 -2.7435 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5692 -3.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8572 -2.7415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5692 -3.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1432 -3.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8572 -4.4028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1534 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1432 -3.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9841 -2.3855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5606 -1.9722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5688 -4.4028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2807 -3.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2766 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5606 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2807 -3.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9927 -2.7415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9907 -1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2766 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9927 -4.4028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7047 -3.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9907 -1.1478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7047 -3.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7047 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 M END " An antipsychotic agent used in SCHIZOPHRENIA. f 12 5 1 0 1 1 0 NA 4 0 InChI=1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3 CN1CCN(CC1)C1=NC2=C(OC3=CC=C(Cl)C=C13)C=CC=C2 22 15 XJGVXQDUIWGIRW-UHFFFAOYSA-N OFP 2034 C14H11Cl2NO4 328.15 896 3.09 -3.93 3736-81-0 59.75 0 diloxanide furoate -oxanide " -INDIGO-08151712102D 21 22 0 0 0 0 0 0 0 0999 V2000 1.3818 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0963 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3818 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8108 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0963 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0450 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5273 -1.9735 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8108 -0.7370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0450 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7615 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7615 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4760 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4760 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7615 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1905 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4566 -5.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8435 -3.9428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2898 -5.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5273 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 M END " f 10 2 2 0 2 2 5 NA 5 0 InChI=1S/C14H11Cl2NO4/c1-17(13(18)12(15)16)9-4-6-10(7-5-9)21-14(19)11-3-2-8-20-11/h2-8,12H,1H3 CN(C(=O)C(Cl)Cl)C1=CC=C(OC(=O)C2=CC=CO2)C=C1 15 BDYYDXJSHYEDGB-UHFFFAOYSA-N 2035 C19H24N2O3 328.412 1531 2.5 -4.75 36894-69-6 95.58 0 labetalol 114 -alol " -INDIGO-08151712102D 24 25 0 0 0 0 0 0 0 0999 V2000 -1.4281 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4281 -1.1478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8582 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8582 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8582 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1441 -4.8591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -4.8591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2862 -3.6213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2842 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2842 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 8 5 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 M END " A salicylamide derivative that is a non-cardioselective blocker of BETA-ADRENERGIC RECEPTORS and ALPHA-1 ADRENERGIC RECEPTORS. t 12 6 1 0 0 1 8 NA 5 4 InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24) CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1 13 61 SGUAFYQXFOLMHL-UHFFFAOYSA-N OFP 2036 C19H24N2O3 328.412 894 2.5 -4.75 75659-07-3 95.58 0 dilevalol -alol " -INDIGO-08151712102D 24 25 0 0 0 0 0 0 0 0999 V2000 1.4289 -1.9734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7144 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -2.3870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8578 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.8620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -4.8620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 6 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 8 5 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 6 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 M END " f 12 6 1 0 0 1 8 NA 5 4 InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)/t13-,18+/m1/s1 C[C@H](CCC1=CC=CC=C1)NC[C@H](O)C1=CC(C(N)=O)=C(O)C=C1 13 SGUAFYQXFOLMHL-ACJLOTCBSA-N 2037 C15H24N2O4S 328.43 2651 1.4 -3.12 51012-32-9 75.71 0 tiapride -pride " -INDIGO-08151712102D 22 22 0 0 0 0 0 0 0 0999 V2000 -1.0721 -1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -2.3855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0721 -1.1478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4981 -1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4981 -1.1478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2141 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4981 -3.6212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7840 -1.9722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2121 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2141 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4981 -4.4458 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7840 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2121 -4.8590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0868 -5.1598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6736 -4.4458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2141 -1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 15 20 2 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 M END " A benzamide derivative that is used as a dopamine antagonist. f 6 8 1 0 0 1 8 NA 6 1 InChI=1S/C15H24N2O4S/c1-5-17(6-2)10-9-16-15(18)13-11-12(22(4,19)20)7-8-14(13)21-3/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,18) CCN(CC)CCNC(=O)C1=C(OC)C=CC(=C1)S(C)(=O)=O 10 JTVPZMFULRWINT-UHFFFAOYSA-N 2038 C18H20N2O2S 328.43 1586 5.1 -5.03 88678-31-3 34.59 1 liranaftate " -INDIGO-08151712102D 23 25 0 0 0 0 0 0 0 0999 V2000 -0.0061 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7208 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -1.5624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -2.7993 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4334 -1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7208 -2.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1460 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4334 -3.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -2.7993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1460 -2.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8586 -1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -3.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5692 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8586 -3.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5713 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -4.0381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5692 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5713 -2.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5672 -4.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 14 2 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 M END " f 11 6 1 0 0 1 4 NA 4 0 InChI=1S/C18H20N2O2S/c1-20(16-8-5-9-17(19-16)21-2)18(23)22-15-11-10-13-6-3-4-7-14(13)12-15/h5,8-12H,3-4,6-7H2,1-2H3 COC1=NC(=CC=C1)N(C)C(=S)OC1=CC=C2CCCCC2=C1 17 VPHPQNGOVQYUMG-UHFFFAOYSA-N 2039 C16H26NO4S 328.45 2545 1.46 -4.12 94055-75-1 67.79 0 suplatast -ast " -INDIGO-08151712102D 22 22 0 0 0 0 0 0 0 0999 V2000 -1.5918 -3.0985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3062 -2.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8773 -2.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0207 -3.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1628 -3.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8773 -1.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7351 -2.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0207 -3.9235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5516 -2.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1628 -1.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4496 -3.0985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5516 -1.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1641 -2.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2681 -1.4485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8785 -3.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9826 -1.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6970 -1.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9826 -2.6870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4115 -1.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1260 -1.4485 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8404 -1.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1260 -0.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 M CHG 1 20 1 M END " t 6 9 1 0 0 1 10 NA 5 2 InChI=1S/C16H25NO4S/c1-4-20-11-14(18)12-21-15-7-5-13(6-8-15)17-16(19)9-10-22(2)3/h5-8,14,18H,4,9-12H2,1-3H3/p+1 CCOCC(O)COC1=CC=C(NC(=O)CC[S+](C)C)C=C1 8 DYZJXZOQQRXDLE-UHFFFAOYSA-O 2040 C19H24N2OS 328.47 1752 5.03 -4.8 60-99-1 15.71 1 levomepromazine " -INDIGO-08151712102D 23 25 0 0 0 0 0 0 0 0999 V2000 0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 5 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 1 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 6 22 1 0 0 0 0 22 23 2 0 0 0 0 3 23 1 0 0 0 0 M END " A phenothiazine with pharmacological activity similar to that of both CHLORPROMAZINE and PROMETHAZINE. It has the histamine-antagonist properties of the antihistamines together with CENTRAL NERVOUS SYSTEM effects resembling those of chlorpromazine. (From Martindale, The Extra Pharmacopoeia, 30th ed, p604) f 12 7 0 0 0 0 5 NA 3 0 InChI=1S/C19H24N2OS/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21/h5-11,14H,12-13H2,1-4H3/t14-/m1/s1 COC1=CC2=C(SC3=CC=CC=C3N2C[C@H](C)CN(C)C)C=C1 16 VRQVVMDWGGWHTJ-CQSZACIVSA-N OFM 2042 C22H32O2 328.496 4023 6.14 -7.57 39219-28-8 18.46 1 promestriene -estr- " -INDIGO-08151712102D 27 30 0 0 0 0 0 0 0 0999 V2000 2.4982 -1.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 -2.3897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4982 -3.2232 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7856 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2109 -1.9740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7856 -3.6388 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9235 -3.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0730 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2109 -1.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9235 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0730 -3.2232 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7856 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9255 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3604 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0730 -4.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3604 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3543 -3.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3543 -4.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0669 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0669 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7815 -4.8818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2109 -4.8818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9255 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7856 -2.8136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0730 -4.0484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 -4.0484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 27 1 6 0 0 0 4 8 1 0 0 0 0 5 9 1 1 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 25 1 1 0 0 0 7 10 1 0 0 0 0 11 8 1 0 0 0 0 9 13 1 0 0 0 0 11 14 1 0 0 0 0 11 26 1 6 0 0 0 12 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 M END " 3 propyl-ether-17 beta-methyl-ether of ESTRADIOL f 6 16 0 0 0 0 4 NA 2 0 InChI=1S/C22H32O2/c1-4-13-24-16-6-8-17-15(14-16)5-7-19-18(17)11-12-22(2)20(19)9-10-21(22)23-3/h6,8,14,18-21H,4-5,7,9-13H2,1-3H3/t18-,19-,20+,21+,22+/m1/s1 CCCOC1=CC2=C(C=C1)[C@H]1CC[C@]3(C)[C@H](CC[C@H]3[C@@H]1CC2)OC 20 IUWKNLFTJBHTSD-AANPDWTMSA-N 2044 C22H32O2 328.496 2372 7.35 -5.14 127-47-9 26.3 1 retinol acetate 29 -retin- " -INDIGO-08151712102D 24 24 0 0 0 0 0 0 0 0999 V2000 -2.8596 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5745 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5745 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2894 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5745 -3.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2894 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2894 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0064 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0064 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5745 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2894 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0044 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2894 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 11 15 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 M END " f 0 11 11 0 0 1 7 NA 2 0 InChI=1S/C22H32O2/c1-17(9-7-10-18(2)14-16-24-20(4)23)12-13-21-19(3)11-8-15-22(21,5)6/h7,9-10,12-14H,8,11,15-16H2,1-6H3/b10-7+,13-12+,17-9+,18-14+ CC(=O)OC\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C 11 27 QGNJRVVDBSJHIZ-QHLGVNSISA-N 2045 C21H32N2O 328.5 2477 4.56 -5.29 10418-03-8 48.91 0 stanozolol -stan- " -INDIGO-08151712102D 28 32 0 0 0 0 0 0 0 0999 V2000 -0.3582 -2.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -3.2242 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3542 -2.8087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3582 -4.0554 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0707 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -3.2242 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3542 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -4.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -4.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7831 -3.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 -2.8087 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0686 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7831 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4955 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 -1.9775 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2058 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2099 -4.0554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2099 -3.2242 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4934 -1.5620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2058 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2079 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4934 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -3.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -2.3992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -4.8804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 -3.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 25 1 6 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 27 1 6 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 26 1 1 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 9 14 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 28 1 6 0 0 0 16 13 1 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 1 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 6 0 0 0 21 24 1 1 0 0 0 M END " A synthetic steroid that has anabolic and androgenic properties. (From Martindale, The Extra Pharmacopoeia, 30th ed, p1194) f 3 18 0 0 0 0 0 NA 3 2 InChI=1S/C21H32N2O/c1-19-11-13-12-22-23-18(13)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,24H,4-11H2,1-3H3,(H,22,23)/t14-,15+,16-,17-,19-,20-,21-/m0/s1 C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC5=C(C[C@]4(C)[C@H]3CC[C@]12C)C=NN5 24 LKAJKIOFIWVMDJ-IYRCEVNGSA-N OFM 2046 C22H34NO 328.519 635 1.82 -7.96 29546-59-6 9.23 0 ciclonium " -INDIGO-08151712102D 24 26 0 0 0 0 0 0 0 0999 V2000 -0.3603 -3.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3541 -2.7861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0747 -3.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3541 -3.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3541 -1.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -3.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0747 -4.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3541 -4.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -3.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -1.5476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4985 -4.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5036 -3.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -4.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -4.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7830 -1.9612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5036 -4.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -4.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5036 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7830 -2.7861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4955 -2.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5036 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4893 -3.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0748 -2.7851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 12 17 2 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 1 24 1 0 0 0 0 M CHG 1 16 1 M END " t 6 14 2 0 0 0 8 NA 2 0 InChI=1S/C22H34NO/c1-5-23(4,6-2)14-15-24-22(3,20-10-8-7-9-11-20)21-17-18-12-13-19(21)16-18/h7-13,18-19,21H,5-6,14-17H2,1-4H3/q+1 CC[N+](C)(CC)CCOC(C)(C1CC2CC1C=C2)C1=CC=CC=C1 14 UTVSLCROIUPVOX-UHFFFAOYSA-N 2047 C18H17ClN2O2 328.8 2016 4.1 -3.62 24143-17-7 41.57 0 oxazolam -azepam " -INDIGO-08151712102D 23 26 0 0 0 0 0 0 0 0999 V2000 2.4341 -1.1218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8506 -1.7053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4238 -1.7053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8506 -2.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4217 -2.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1362 -2.9397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2927 -2.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5343 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1362 -3.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2927 -3.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0072 -2.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5343 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2488 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8496 -4.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0205 -4.5262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0072 -4.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7196 -2.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2488 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9632 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3102 -5.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7196 -3.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4341 -2.5262 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9632 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 3 1 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 14 15 1 0 0 0 0 14 20 2 0 0 0 0 16 21 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 23 2 0 0 0 0 19 23 1 0 0 0 0 M END " t 12 5 1 0 1 1 1 NA 4 1 InChI=1S/C18H17ClN2O2/c1-12-10-21-11-17(22)20-16-8-7-14(19)9-15(16)18(21,23-12)13-5-3-2-4-6-13/h2-9,12H,10-11H2,1H3,(H,20,22) CC1CN2CC(=O)NC3=CC=C(Cl)C=C3C2(O1)C1=CC=CC=C1 23 VCCZBYPHZRWKFY-UHFFFAOYSA-N 2048 C14H17ClN2O3S 328.81 712 2.08 -3.61 2127-01-7 80.47 0 clorexolone -pamide " -INDIGO-08151712102D 21 23 0 0 0 0 0 0 0 0999 V2000 1.6562 -3.7954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3603 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5037 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.6235 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5037 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.9735 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9131 -4.3379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0881 -4.3379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 19 2 0 0 0 0 14 20 2 0 0 0 0 15 21 1 0 0 0 0 16 21 1 0 0 0 0 M END " f 6 7 1 0 1 1 2 NA 5 1 InChI=1S/C14H17ClN2O3S/c15-12-6-9-8-17(10-4-2-1-3-5-10)14(18)11(9)7-13(12)21(16,19)20/h6-7,10H,1-5,8H2,(H2,16,19,20) NS(=O)(=O)C1=CC2=C(CN(C3CCCCC3)C2=O)C=C1Cl 17 VPMWFZKOWULPGT-UHFFFAOYSA-N 4700 C975H1493N267O305S26 22668.79 4928 146479-72-3 5077.47 follitropin 11 A protein extract of human menopausal urine in which LUTEINIZING HORMONE has been partially or completely removed. Urofollitropin represents FOLLICLE STIMULATING HORMONE from the urine. f NA 5 2049 C18H14Cl2N2 329.22 978 4.97 -5.18 128326-82-9 17.82 0 eberconazole -conazole " -INDIGO-08151712102D 22 25 0 0 0 0 0 0 0 0999 V2000 1.0669 -3.5815 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -2.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -2.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7795 -2.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -2.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -1.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7795 -1.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -2.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -3.5815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0573 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -1.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4941 -1.0976 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -1.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7836 -2.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2949 -4.0873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0423 -4.0873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7741 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7836 -1.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -2.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0287 -4.8593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8027 -4.8593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -1.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 15 20 2 0 0 0 0 16 21 2 0 0 0 0 18 22 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 M END " t 15 3 0 0 2 0 1 NA 2 0 InChI=1S/C18H14Cl2N2/c19-14-9-13-6-5-12-3-1-2-4-15(12)18(17(13)16(20)10-14)22-8-7-21-11-22/h1-4,7-11,18H,5-6H2 ClC1=CC(Cl)=C2C(N3C=CN=C3)C3=C(CCC2=C1)C=CC=C3 21 MPTJIDOGFUQSQH-UHFFFAOYSA-N 2050 C14H10F3NO5 329.231 1944 1.38 -4.61 104206-65-7 94.35 0 nitisinone 11 " -INDIGO-08151712102D 23 24 0 0 0 0 0 0 0 0999 V2000 -0.7145 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1442 -4.4485 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8574 -3.2102 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -4.0360 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 2 0 0 0 0 10 18 2 0 0 0 0 11 18 1 0 0 0 0 13 19 1 0 0 0 0 15 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 M CHG 2 9 1 16 -1 M END " Nitisinone is a competitive inhibitor of 4-hydroxyphenyl-pyruvate dioxygenase, an enzyme upstream of FAH in the tyrosine catabolic pathway. By inhibiting the normal catabolism of tyrosine in patients with hereditary tyrosinemia type 1 (HT-1), nitisinone prevents the accumulation of the catabolic intermediates maleylacetoacetate and fumarylacetoacetate. In patients with HT-1, these catabolic intermediates are converted to the toxic metabolites succinylacetone and succinylacetoacetate, which are responsible for the observed liver and kidney toxicity. f 6 5 3 0 3 3 4 NA 6 0 InChI=1S/C14H10F3NO5/c15-14(16,17)7-4-5-8(9(6-7)18(22)23)13(21)12-10(19)2-1-3-11(12)20/h4-6,12H,1-3H2 [O-][N+](=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)C1C(=O)CCCC1=O 14 4 OUBCNLGXQFSTLU-UHFFFAOYSA-N OFP 2051 C8H6F3N3O4S2 329.27 1199 -0.3 -3.2 148-56-1 118.69 0 flumethiazide -tizide " -INDIGO-08151712102D 20 21 0 0 0 0 0 0 0 0999 V2000 0.8949 -3.7433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4273 -3.1105 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9576 -3.7433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -2.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -2.6948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -1.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -1.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4273 -1.4478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -2.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -1.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4273 -3.1085 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4273 -1.4518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 -2.6948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8389 -3.8231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0136 -3.8231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 -1.8634 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8389 -0.7372 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0136 -0.7372 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 10 2 0 0 0 0 9 12 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 M END " f 6 1 1 0 3 1 2 NA 7 2 InChI=1S/C8H6F3N3O4S2/c9-8(10,11)4-1-5-7(2-6(4)19(12,15)16)20(17,18)14-3-13-5/h1-3H,(H,13,14)(H2,12,15,16) NS(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)N=CNS2(=O)=O 15 RGUQWGXAYZNLMI-UHFFFAOYSA-N 2052 C15H15N5O4 329.316 3212 0.43 -2.01 13425-39-3 97.63 0 etofylline nicotinate " -INDIGO-08151712102D 24 26 0 0 0 0 0 0 0 0999 V2000 0.0000 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -2.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -4.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -2.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5743 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2887 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5743 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2887 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 17 22 1 0 0 0 0 19 23 2 0 0 0 0 21 24 1 0 0 0 0 22 24 2 0 0 0 0 M END " f 8 4 3 0 0 3 5 NA 9 0 InChI=1S/C15H15N5O4/c1-18-12-11(13(21)19(2)15(18)23)20(9-17-12)6-7-24-14(22)10-4-3-5-16-8-10/h3-5,8-9H,6-7H2,1-2H3 CN1C2=C(N(CCOC(=O)C3=CN=CC=C3)C=N2)C(=O)N(C)C1=O 20 ZWIAODBBEZGVPY-UHFFFAOYSA-N 2053 C19H20FNO3 329.371 2068 4.24 -4.59 61869-08-7 39.72 0 paroxetine 254 -oxetine " -INDIGO-08151712102D 26 29 0 0 0 0 0 0 0 0999 V2000 1.7089 0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9945 -0.0884 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9945 -0.9134 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7089 -1.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4234 -0.9134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4234 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2800 0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2800 -1.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4345 1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1489 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1489 0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4345 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2800 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4345 -0.9134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1490 -1.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8634 -0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5779 -1.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5779 -2.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8635 -2.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1490 -2.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3625 -2.4058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8474 -1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3625 -1.0710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8634 1.5616 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9945 -1.7384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9945 0.7366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 7 1 6 0 0 0 3 8 1 1 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 9 13 2 0 0 0 0 12 7 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 17 23 1 0 0 0 0 18 21 1 0 0 0 0 10 24 1 0 0 0 0 3 25 1 6 0 0 0 2 26 1 1 0 0 0 M END " A serotonin uptake inhibitor that is effective in the treatment of depression. f 12 7 0 0 1 0 4 NA 4 1 InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1 FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1 20 141 AHOUBRCZNHFOSL-YOEHRIQHSA-N OFP 2054 C20H27NO3 329.44 2746 2.34 -3.75 13647-35-3 76.78 0 trilostane " -INDIGO-08151712102D 27 31 0 0 0 0 0 0 0 0999 V2000 -0.3010 -2.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3010 -3.2251 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3010 -4.0565 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4116 -2.8095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0136 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0136 -4.4722 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3010 -4.8879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4116 -4.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1242 -3.2251 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4116 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7262 -3.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7262 -4.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1242 -4.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8368 -2.8095 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1242 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4409 -2.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4409 -4.4702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8368 -1.9781 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2641 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8368 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5514 -1.5624 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2641 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5514 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4116 -3.6347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1242 -2.3999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8368 -3.6347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1554 -2.4011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 6 0 0 0 3 8 1 0 0 0 0 9 4 1 0 0 0 0 4 10 1 0 0 0 0 4 24 1 6 0 0 0 5 11 1 0 0 0 0 6 7 1 6 0 0 0 6 12 1 0 0 0 0 8 13 1 0 0 0 0 9 13 1 0 0 0 0 14 9 1 0 0 0 0 9 25 1 1 0 0 0 10 15 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 26 1 6 0 0 0 18 15 1 0 0 0 0 18 20 1 1 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 1 0 0 0 16 27 3 0 0 0 0 M END " inhibits conversion of pregnenolone to progesterone; adrenal blocking agent used in treatment of Cushing's syndrome f 0 17 2 1 0 0 0 NA 4 2 InChI=1S/C20H27NO3/c1-18-7-6-14-12(13(18)3-4-15(18)22)5-8-20-17(24-20)16(23)11(10-21)9-19(14,20)2/h12-15,17,22-23H,3-9H2,1-2H3/t12-,13-,14-,15-,17+,18-,19+,20+/m0/s1 C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4C(O)=C(C[C@]35C)C#N)[C@@H]1CC[C@@H]2O 23 KVJXBPDAXMEYOA-CXANFOAXSA-N OFM 2055 C21H31NO2 329.484 390 5.26 -5.11 20448-86-6 29.54 1 bornaprine " -INDIGO-08151712102D 24 26 0 0 0 0 0 0 0 0999 V2000 1.4281 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -1.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -1.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 -3.7707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -3.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 -4.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -3.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7161 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0025 -4.1819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -3.7707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -5.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -2.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 -3.7707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4301 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -4.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 -2.1216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -3.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1441 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -2.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8582 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1441 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8582 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 11 16 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 17 20 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 M END " beneficial effect in Parkinsonism due to inhibition of muscarinic or nicotinic transmission f 6 14 1 0 0 1 9 NA 3 0 InChI=1S/C21H31NO2/c1-3-22(4-2)13-8-14-24-20(23)21(18-9-6-5-7-10-18)16-17-11-12-19(21)15-17/h5-7,9-10,17,19H,3-4,8,11-16H2,1-2H3 CCN(CC)CCCOC(=O)C1(CC2CCC1C2)C1=CC=CC=C1 16 BDNMABJZSXTKAQ-UHFFFAOYSA-N 2056 C21H31NO2 329.484 213 4.44 -4.56 360-66-7 46.26 0 androisoxazole andr- " -INDIGO-08151712102D 28 32 0 0 0 0 0 0 0 0999 V2000 -0.3582 -2.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -3.2242 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3562 -2.8087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3582 -4.0554 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0706 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -3.2242 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3562 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -4.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -4.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7830 -3.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 -2.8087 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0686 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7830 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4954 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 -1.9775 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2058 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2078 -4.0554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2078 -3.2242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4934 -1.5620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2058 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2078 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4934 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -2.3992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -4.8804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 -3.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 25 1 6 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 27 1 6 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 26 1 1 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 9 14 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 28 1 6 0 0 0 16 13 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 1 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 6 0 0 0 21 24 1 1 0 0 0 M END " f 3 18 0 0 0 0 0 NA 3 1 InChI=1S/C21H31NO2/c1-19-11-13-12-24-22-18(13)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)23/h12,14-17,23H,4-11H2,1-3H3/t14-,15+,16-,17-,19-,20-,21-/m0/s1 C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC5=NOC=C5C[C@]4(C)[C@H]3CC[C@]12C 24 NSYTUNFHWYMMHU-IYRCEVNGSA-N 2350 C12H6Cl4O2S 356.04 3032 6.17 -5.33 97-18-7 40.46 1 bithionol " -INDIGO-08151712102D 19 20 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.5620 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.5620 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.0369 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.5620 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -4.0369 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 2 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 M END " Halogenated anti-infective agent that is used against trematode and cestode infestations. f 12 0 0 0 4 0 2 NA 2 2 InChI=1S/C12H6Cl4O2S/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18/h1-4,17-18H OC1=C(SC2=C(O)C(Cl)=CC(Cl)=C2)C=C(Cl)C=C1Cl 12 JFIOVJDNOJYLKP-UHFFFAOYSA-N 2057 C24H27N 329.487 2261 5.8 -6.97 390-64-7 12.03 1 prenylamine " -INDIGO-08151712102D 25 27 0 0 0 0 0 0 0 0999 V2000 -1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.6235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 15 10 1 0 0 0 0 11 16 2 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 M END " A drug formerly used in the treatment of angina pectoris but superseded by less hazardous drugs. Prenylamine depletes myocardial catecholamine stores and has some calcium channel blocking activity. (From Martindale, The Extra Pharmacopoeia, 30th ed, p1406) t 18 6 0 0 0 0 8 NA 1 1 InChI=1S/C24H27N/c1-20(19-21-11-5-2-6-12-21)25-18-17-24(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,20,24-25H,17-19H2,1H3 CC(CC1=CC=CC=C1)NCCC(C1=CC=CC=C1)C1=CC=CC=C1 18 IFFPICMESYHZPQ-UHFFFAOYSA-N 2058 C20H24ClNO 329.87 707 5.38 -5.63 3703-76-2 12.47 1 cloperastine 1 " -INDIGO-08151712102D 23 25 0 0 0 0 0 0 0 0999 V2000 0.7144 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -4.8620 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 22 23 1 0 0 0 0 M END " t 12 8 0 0 1 0 6 NA 2 0 InChI=1S/C20H24ClNO/c21-19-11-9-18(10-12-19)20(17-7-3-1-4-8-17)23-16-15-22-13-5-2-6-14-22/h1,3-4,7-12,20H,2,5-6,13-16H2 ClC1=CC=C(C=C1)C(OCCN1CCCCC1)C1=CC=CC=C1 16 1 FLNXBVJLPJNOSI-UHFFFAOYSA-N 2059 C19H19FO4 330.355 1220 4.33 -5.25 91503-79-6 52.6 0 flurbiprofen axetil " -INDIGO-08151712102D 24 25 0 0 0 0 0 0 0 0999 V2000 -0.7762 -2.9712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4886 -2.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0597 -2.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4886 -1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2031 -2.9712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0597 -1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7762 -1.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2031 -3.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9196 -2.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6547 -1.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9196 -4.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6320 -2.9712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3692 -1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6547 -0.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6320 -3.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0836 -1.3213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3692 -2.5577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7981 -1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7981 -2.5577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5125 -1.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5125 -2.9712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2270 -2.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5125 -3.7962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2031 -1.3203 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 10 6 1 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 4 24 1 0 0 0 0 M END " an analgesic t 12 5 2 0 1 2 7 NA 4 0 InChI=1S/C19H19FO4/c1-12(19(22)24-14(3)23-13(2)21)16-9-10-17(18(20)11-16)15-7-5-4-6-8-15/h4-12,14H,1-3H3 CC(OC(C)=O)OC(=O)C(C)C1=CC=C(C(F)=C1)C1=CC=CC=C1 16 ALIVXCSEERJYHU-UHFFFAOYSA-N OFP 2060 C10H19O6PS2 330.35 1626 2.48 -3.3 121-75-5 71.06 0 malathion 3 -fos- " -INDIGO-08151712102D 19 18 0 0 0 0 0 0 0 0999 V2000 -0.1914 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 -1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 -1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 -1.9520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3809 -1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0954 -0.7145 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0954 0.1105 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.0954 0.9355 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2704 0.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9204 0.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 -0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3809 -1.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0954 -2.3645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 -2.3645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 -3.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 -3.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 7 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 M END " A wide spectrum aliphatic organophosphate insecticide widely used for both domestic and commercial agricultural purposes. f 0 8 2 0 0 2 11 NA 6 0 InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3 CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC 5 3 JXSJBGJIGXNWCI-UHFFFAOYSA-N OFP 2061 C13H18N2O4S2 330.42 3422 1.56 -2.14 87-09-2 86.71 0 almecillin -cillin " -INDIGO-03071819412D 22 23 0 0 0 0 0 0 0 0999 V2000 3.6180 -2.9652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3322 -2.5539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 -3.7899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9038 -2.5539 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4898 -2.5539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9038 -1.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4898 -1.7292 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6651 -2.5539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1978 -1.3158 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6651 -1.7292 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0819 -3.1371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0491 -1.3158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7633 -1.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4775 -1.3158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7633 -2.5539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1917 -1.7292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9059 -1.3158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6201 -1.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3343 -1.3158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4898 -0.9045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1588 -0.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7007 -1.9427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 1 1 6 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 7 5 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 9 1 0 0 0 0 10 7 1 0 0 0 0 7 20 1 6 0 0 0 10 8 1 0 0 0 0 8 11 2 0 0 0 0 10 12 1 1 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 M END " f 0 8 5 0 0 3 6 NA 6 2 InChI=1S/C13H18N2O4S2/c1-4-5-20-6-7(16)14-8-10(17)15-9(12(18)19)13(2,3)21-11(8)15/h4,8-9,11H,1,5-6H2,2-3H3,(H,14,16)(H,18,19)/t8-,9+,11-/m1/s1 CC1(C)S[C@@H]2[C@H](NC(=O)CSCC=C)C(=O)N2[C@H]1C(O)=O 13 QULKGELYPOJSLP-WCABBAIRSA-N 2062 C18H22N2O2S 330.45 2025 2.52 -3.59 3689-50-7 40.62 0 oxomemazine " -INDIGO-08151712102D 23 25 0 0 0 0 0 0 0 0999 V2000 -1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2414 2.3317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7111 3.2502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 8 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 M END " selective for M1 muscarinic receptors t 12 6 0 0 0 0 4 NA 4 0 InChI=1S/C18H22N2O2S/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)23(21,22)18-11-7-5-9-16(18)20/h4-11,14H,12-13H2,1-3H3 CC(CN(C)C)CN1C2=CC=CC=C2S(=O)(=O)C2=C1C=CC=C2 18 QTQPVLDZQVPLGV-UHFFFAOYSA-N 2063 C12H14N2O3S3 330.44 1823 2.65 -3.36 130112-42-4 68.29 0 mivotilate " -INDIGO-08151712102D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.6962 -2.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0182 -2.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4107 -2.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6962 -3.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7327 -2.5201 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0182 -1.2826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1252 -2.5201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4107 -1.2826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1129 -3.9285 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2796 -3.9285 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4472 -2.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8397 -2.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6962 -4.5118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5334 -1.2871 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2008 -2.4432 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5541 -2.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8397 -1.2826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3404 -1.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7529 -1.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5734 -1.9163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 M END " f 3 5 4 0 0 2 5 NA 5 1 InChI=1S/C12H14N2O3S3/c1-6(2)17-10(16)8(11-19-5-20-11)9(15)14-12-13-7(3)4-18-12/h4,6H,5H2,1-3H3,(H,13,14,15) CC(C)OC(=O)C(C(=O)NC1=NC(C)=CS1)=C1SCS1 14 WOUUWUGULFOVHG-UHFFFAOYSA-N 2066 C21H30O3 330.468 820 3.44 -4.3 64-85-7 54.37 0 desoxycortone -cort- " -INDIGO-08151712102D 27 30 0 0 0 0 0 0 0 0999 V2000 1.0688 -1.5643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0688 -2.3894 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0688 -3.2227 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7813 -1.9738 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3563 -1.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 -3.6383 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4938 -3.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7813 -1.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4938 -2.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -2.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -3.2227 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3563 -4.4696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4958 -0.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 -0.7371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0688 -3.6383 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3563 -4.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2104 -1.1486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0688 -2.8132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0688 -4.4696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7813 -3.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7813 -4.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4958 -3.6383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4958 -4.4696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2104 -4.8812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 -2.8132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -4.0478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0688 -4.0478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 27 1 6 0 0 0 4 8 1 1 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 25 1 1 0 0 0 7 9 1 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 11 10 1 0 0 0 0 15 11 1 0 0 0 0 11 26 1 6 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 15 18 1 1 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 19 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 M END " A steroid metabolite that is the 11-deoxy derivative of CORTICOSTERONE and the 21-hydroxy derivative of PROGESTERONE f 0 17 4 0 0 2 2 NA 3 1 InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1 C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO 22 ZESRJSPZRDMNHY-YFWFAHHUSA-N OFM 2067 C21H30O3 330.468 796 4.01 -4.72 853-23-6 43.37 0 prasterone acetate -sterone " -INDIGO-08151712102D 27 30 0 0 0 0 0 0 0 0999 V2000 0.0041 -2.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 -3.2243 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7165 -2.8087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0041 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7083 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.2243 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7165 -1.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -4.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7083 -4.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4228 -3.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -2.8087 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4289 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4228 -4.0554 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1413 -1.9776 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5661 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 -4.4689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5661 -1.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8517 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5661 -4.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8517 -3.2304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.3993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -3.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -3.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 26 1 6 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 25 1 1 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 14 9 1 0 0 0 0 14 10 1 0 0 0 0 15 11 1 0 0 0 0 11 16 1 0 0 0 0 11 27 1 6 0 0 0 15 13 1 0 0 0 0 14 17 1 1 0 0 0 15 18 1 1 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 19 20 1 0 0 0 0 19 22 2 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 M END " f 0 17 4 0 0 2 2 NA 3 0 InChI=1S/C21H30O3/c1-13(22)24-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(23)21(17,3)11-9-18(16)20/h4,15-18H,5-12H2,1-3H3/t15-,16-,17-,18-,20-,21-/m0/s1 CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CCC4=O)[C@@H]3CC=C2C1 22 NCMZQTLCXHGLOK-ZKHIMWLXSA-N ONP 2068 C20H30N2O2 330.472 3737 4.56 -3.35 117-30-6 32.78 0 dipiproverine -verine " -INDIGO-08151712102D 24 26 0 0 0 0 0 0 0 0999 V2000 -0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.0984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -6.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -7.3370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -6.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 24 1 0 0 0 0 M END " t 6 13 1 0 0 1 7 NA 4 0 InChI=1S/C20H30N2O2/c23-20(24-17-16-21-12-6-2-7-13-21)19(18-10-4-1-5-11-18)22-14-8-3-9-15-22/h1,4-5,10-11,19H,2-3,6-9,12-17H2 O=C(OCCN1CCCCC1)C(N1CCCCC1)C1=CC=CC=C1 16 CGYQGGSMYNXXIV-UHFFFAOYSA-N 2070 C22H34O2 330.512 1413 7.81 -6.53 86227-47-6 26.3 1 icosapent ethyl 3 " -INDIGO-08151712102D 24 23 0 0 0 0 0 0 0 0999 V2000 -3.1382 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3127 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8531 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5978 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5680 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8829 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2829 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0574 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9978 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6575 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7127 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9978 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3724 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4276 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1980 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1425 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9129 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6278 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4533 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1682 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8852 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7107 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4256 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1405 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 M END " Icosapent ethyl is a stable ethyl ester of the omega-3 fatty acid, eicosapentaenoic acid (EPA). The mechanisms of action contributing to reduction of cardiovascular events with icosapent ethyl are not completely understood. The mechanisms are likely multi-factorial including improved lipoprotein profile with reduction of triglyceride-rich lipoproteins, anti-inflammatory, and antioxidant effects, reduction of macrophage accumulation, improved endothelial function, increased fibrous cap thickness/stability, and antiplatelet effects. Each of these mechanisms can beneficially alter the development, progression, and stabilisation of atherosclerotic plaque, as well as the implications of plaque rupture, and preclinical and clinical studies support such benefits with EPA. Systemic and localised anti-inflammatory effects of EPA may result from displacement of pro-inflammatory arachidonic acid (AA), directing catabolism away from eicosanoids (2-series prostaglandins and thromboxanes, and 4-series leukotrienes) to non- or anti-inflammatory mediators. However, the direct clinical meaning of individual findings is not clear. f 0 11 11 0 0 1 15 NA 2 0 InChI=1S/C22H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h5-6,8-9,11-12,14-15,17-18H,3-4,7,10,13,16,19-21H2,1-2H3/b6-5-,9-8-,12-11-,15-14-,18-17- CCOC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC 7 1 SSQPWTVBQMWLSZ-AAQCHOMXSA-N OFP 2072 C23H38O 330.556 2596 7.92 -5.32 6809-52-5 17.07 teprenone " -INDIGO-08151712102D 24 23 0 0 0 0 0 0 0 0999 V2000 -2.3866 -2.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6721 -2.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1011 -2.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3866 -3.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9577 -2.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2432 -2.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4713 -2.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1857 -2.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4713 -3.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9002 -2.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6147 -2.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 -2.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0436 -2.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 -3.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7581 -2.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4726 -2.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1870 -2.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9015 -2.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1870 -3.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6160 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3305 -2.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0449 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7594 -2.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0449 -1.1491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 M END " ; RN given refers to isomeric cpd without isomeric designation; mixture of (5E,9E,13E) & (5Z,9E,13E)-isomers f 0 14 9 0 0 1 12 NA 1 0 InChI=1S/C23H38O/c1-19(2)11-7-12-20(3)13-8-14-21(4)15-9-16-22(5)17-10-18-23(6)24/h11,13,15,17H,7-10,12,14,16,18H2,1-6H3/b20-13+,21-15+,22-17? CC(C)=CCC\C(C)=C\CC\C(C)=C\CCC(C)=CCCC(C)=O 5 HUCXKZBETONXFO-AJDZVAQLSA-N 2071 C19H24NS2 330.53 2678 0.53 -5.04 71731-58-3 0 tiquizium " -INDIGO-08151712102D 23 26 0 0 0 0 0 0 0 0999 V2000 0.7577 -2.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0430 -2.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4723 -2.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7577 -3.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6696 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0430 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7406 -1.6218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1256 -2.8976 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4109 -4.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0737 -4.1364 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3822 -2.3938 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.6696 -1.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5720 -1.6218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8095 -2.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1447 -4.9084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3133 -4.9084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3822 -3.2191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3822 -1.5624 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0969 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0969 -1.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8095 -2.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8095 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3822 -0.7372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 11 5 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 6 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 18 12 1 0 0 0 0 13 14 2 0 0 0 0 15 16 2 0 0 0 0 18 20 1 0 0 0 0 18 23 1 1 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 22 1 0 0 0 0 M CHG 1 11 1 M END " antispasmodic; RN refers to bromide (trans)-isomer f 8 9 2 0 0 0 2 NA 1 0 InChI=1S/C19H24NS2/c1-20-11-3-2-6-16(20)10-9-15(14-20)19(17-7-4-12-21-17)18-8-5-13-22-18/h4-5,7-8,12-13,16H,2-3,6,9-11,14H2,1H3/q+1/t16-,20-/m1/s1 C[N@+]12CCCC[C@@H]1CCC(C2)=C(C1=CC=CS1)C1=CC=CS1 20 ZGSDGGRVFIYKKE-OXQOHEQNSA-N 2073 C12H11ClN2O5S 330.74 1258 1.9 -3.45 54-31-9 122.63 0 furosemide 221 -semide " -INDIGO-08151712102D 21 22 0 0 0 0 0 0 0 0999 V2000 1.0256 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3112 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3112 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4033 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3112 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1178 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4546 -1.5620 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8322 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -0.7370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1690 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0410 -0.8455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1004 -3.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4873 -2.7064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9315 -3.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1690 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 12 17 2 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 M END " A benzoic-sulfonamide-furan. It is a diuretic with fast onset and short duration that is used for EDEMA and chronic RENAL INSUFFICIENCY. f 10 1 1 0 1 1 5 NA 7 3 InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19) NS(=O)(=O)C1=CC(C(O)=O)=C(NCC2=CC=CO2)C=C1Cl 14 156 ZZUFCTLCJUWOSV-UHFFFAOYSA-N OFP 2074 C11H11Cl4NO2 331.01 592 3.46 -3.86 97-27-8 40.54 0 chlorbetamide " -INDIGO-08151712102D 18 18 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -3.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -3.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -0.7374 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -1.5629 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -2.8002 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -3.4741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -3.2140 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 10 16 1 0 0 0 0 12 17 2 0 0 0 0 13 17 1 0 0 0 0 17 18 1 0 0 0 0 M END " f 6 4 1 0 4 1 5 NA 3 1 InChI=1S/C11H11Cl4NO2/c12-8-2-1-7(9(13)5-8)6-16(3-4-17)11(18)10(14)15/h1-2,5,10,17H,3-4,6H2 OCCN(CC1=C(Cl)C=C(Cl)C=C1)C(=O)C(Cl)Cl 8 STLZCUYBVPNYED-UHFFFAOYSA-N 2075 C13H8Cl2O4S 331.16 2658 3.23 -5.12 40180-04-9 63.6 0 tienilic acid -crinat " -INDIGO-08151712102D 20 21 0 0 0 0 0 0 0 0999 V2000 -1.4760 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4760 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7615 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1904 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7615 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4586 -2.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8455 -1.4678 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4760 -3.2119 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2897 -2.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5272 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -4.0369 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3818 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0963 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8107 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5252 -2.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8107 -4.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 11 15 1 0 0 0 0 12 13 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 M END " a novel diuretic with uricosuric action, it has been used as an antihypertensive agent, withdrawn shortly after approval due to liver toxicity f 10 1 2 0 2 2 5 NA 4 1 InChI=1S/C13H8Cl2O4S/c14-11-7(13(18)9-2-1-5-20-9)3-4-8(12(11)15)19-6-10(16)17/h1-5H,6H2,(H,16,17) OC(=O)COC1=C(Cl)C(Cl)=C(C=C1)C(=O)C1=CC=CS1 13 AGHANLSBXUWXTB-UHFFFAOYSA-N 2076 C8H8F3N3O4S2 331.28 1392 -0.21 -2.59 135-09-1 118.36 0 hydroflumethiazide -tizide " -INDIGO-08151712102D 20 21 0 0 0 0 0 0 0 0999 V2000 0.8969 -3.7433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4273 -3.1105 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9576 -3.7433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7147 -2.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -2.6948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7147 -1.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -3.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -1.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -1.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4273 -1.4478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7106 -2.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7106 -1.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4273 -3.1085 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4273 -1.4518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 -2.6948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8389 -3.8231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0136 -3.8231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 -1.8634 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8389 -0.7372 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0136 -0.7372 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 10 1 0 0 0 0 9 12 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 M END " A thiazide diuretic with actions and uses similar to those of HYDROCHLOROTHIAZIDE. (From Martindale, The Extra Pharmacopoeia, 30th ed, p822) f 6 2 0 0 3 0 2 NA 7 3 InChI=1S/C8H8F3N3O4S2/c9-8(10,11)4-1-5-7(2-6(4)19(12,15)16)20(17,18)14-3-13-5/h1-2,13-14H,3H2,(H2,12,15,16) NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F 15 DMDGGSIALPNSEE-UHFFFAOYSA-N OFM 2078 C17H18FN3O3 331.347 659 -0.47 -2.39 85721-33-1 72.88 0 ciprofloxacin 310 -floxacin " -INDIGO-08151712102D 24 27 0 0 0 0 0 0 0 0999 V2000 1.0706 -4.7616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -3.9366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -3.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7830 -3.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -2.6899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 -3.9366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -3.9346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7830 -2.6899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -2.2744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 -2.2744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -3.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2119 -3.5211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -4.7596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -1.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -2.6899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7830 -3.9346 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6551 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4862 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7830 -2.2785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7830 -1.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4955 -2.6899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4955 -1.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2119 -2.2785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2119 -1.4535 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 2 0 0 0 0 8 9 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 24 1 0 0 0 0 M END " A broad-spectrum antimicrobial carboxyfluoroquinoline. f 6 7 4 0 1 2 3 NA 6 2 InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24) OC(=O)C1=CN(C2CC2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O 20 250 MYSWGUAQZAJSOK-UHFFFAOYSA-N OFP 2079 C15H13N3O4S 331.35 2210 1.89 -3.37 36322-90-4 99.6 0 piroxicam 49 -icam " -INDIGO-08151712102D 23 25 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8163 -2.3784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0416 -2.3784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 3 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 2 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 2 0 0 0 0 M END " A cyclooxygenase inhibiting, non-steroidal anti-inflammatory agent (NSAID) that is well established in treating rheumatoid arthritis and osteoarthritis and used for musculoskeletal disorders, dysmenorrhea, and postoperative pain. Its long half-life enables it to be administered once daily. f 11 1 3 0 0 1 2 NA 7 2 InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20) CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=CC=CC=C2S1(=O)=O 21 30 QYSPLQLAKJAUJT-UHFFFAOYSA-N OFP 2080 C18H21NO5 331.368 2318 1.69 -3.15 136-70-9 91.18 0 protokylol " -INDIGO-08151712102D 24 26 0 0 0 0 0 0 0 0999 V2000 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2136 -2.7299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6985 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2136 -1.3951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 17 24 1 0 0 0 0 M END " f 12 6 0 0 0 0 6 NA 6 4 InChI=1S/C18H21NO5/c1-11(6-12-2-5-17-18(7-12)24-10-23-17)19-9-16(22)13-3-4-14(20)15(21)8-13/h2-5,7-8,11,16,19-22H,6,9-10H2,1H3 CC(CC1=CC=C2OCOC2=C1)NCC(O)C1=CC=C(O)C(O)=C1 16 LUMAEVHDZXIGEP-UHFFFAOYSA-N OFM 2082 C20H29NO3 331.456 3821 4.37 -3.3 4354-45-4 49.77 0 oxyclipine -pine " -INDIGO-08151712102D 24 26 0 0 0 0 0 0 0 0999 V2000 -0.5937 -2.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1208 -2.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5937 -1.7012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3081 -2.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5517 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1208 -3.7647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8352 -2.5262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0226 -2.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3081 -3.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5517 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2641 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8352 -4.1762 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7370 -2.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0226 -4.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2641 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9806 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5517 -3.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8352 -5.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7370 -3.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9806 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2641 -4.1762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5517 -5.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9786 -3.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2641 -5.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 12 6 1 1 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 24 1 0 0 0 0 M END " t 6 13 1 0 0 1 5 NA 4 1 InChI=1S/C20H29NO3/c1-21-14-8-13-18(15-21)24-19(22)20(23,16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2,4-5,9-10,17-18,23H,3,6-8,11-15H2,1H3/t18-,20?/m1/s1 CN1CCC[C@H](C1)OC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1 16 LCFBCKSQWVQIBY-QSVWIEALSA-N 2083 C12H21N5O2S2 331.45 1955 -0.16 -3.93 76963-41-2 83.33 0 nizatidine 23 -tidine " -INDIGO-08151712102D 21 21 0 0 0 0 0 0 0 0999 V2000 -3.5295 -0.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2444 -1.2414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8146 -1.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9593 -0.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2444 -2.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1324 -0.7374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5770 -2.0136 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4769 -1.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7453 -2.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7620 -0.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -1.2414 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6678 -0.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3827 -1.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0976 -0.8296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8125 -1.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5275 -0.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8125 -2.0669 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0894 -2.4684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2419 -0.4171 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2419 0.4079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9564 -0.8296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 M CHG 2 19 1 21 -1 M END " A histamine H2 receptor antagonist with low toxicity that inhibits gastric acid secretion. The drug is used for the treatment of duodenal ulcers. f 3 7 2 0 0 0 10 NA 7 2 InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3 CNC(NCCSCC1=CSC(CN(C)C)=N1)=C[N+]([O-])=O 7 19 SGXXNSQHWDMGGP-UHFFFAOYSA-N OFP 2084 C13H18ClN3O3S 331.82 3449 1.55 -3.43 1228-19-9 78.51 0 glypinamide gly- " -INDIGO-08151712102D 21 22 0 0 0 0 0 0 0 0999 V2000 0.9274 -1.8998 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2129 -2.3113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3409 -1.1853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5159 -1.1853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6418 -2.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5016 -1.8998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6418 -3.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3584 -1.8998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2160 -2.3113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5016 -1.0748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3584 -3.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0708 -2.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9305 -1.8998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0708 -3.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1147 -1.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4464 -2.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7852 -3.5498 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2714 -2.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6010 -1.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7873 -1.8998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 11 14 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 21 1 0 0 0 0 M END " f 6 6 1 0 1 1 2 NA 6 2 InChI=1S/C13H18ClN3O3S/c14-11-5-7-12(8-6-11)21(19,20)16-13(18)15-17-9-3-1-2-4-10-17/h5-8H,1-4,9-10H2,(H2,15,16,18) ClC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1 16 RHQSNARBXHRBNP-UHFFFAOYSA-N 2085 C18H18ClNOS 331.86 2875 5.11 -5.63 26615-21-4 12.47 1 zotepine -tepine " -INDIGO-08151712102D 22 24 0 0 0 0 0 0 0 0999 V2000 0.5623 -1.9710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2759 -2.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1513 -2.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9894 -1.9710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1452 -3.1549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9814 -2.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9894 -1.1470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1452 -3.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8567 -2.7398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2779 -3.1549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7010 -0.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2759 -0.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5664 -4.4000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8567 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5682 -3.1549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2779 -3.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9915 -2.7398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5682 -3.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2818 -2.7419 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9915 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7030 -3.1549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7030 -3.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 13 16 1 0 0 0 0 14 18 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 M END " f 12 4 2 0 1 0 4 NA 2 0 InChI=1S/C18H18ClNOS/c1-20(2)9-10-21-16-11-13-5-3-4-6-17(13)22-18-8-7-14(19)12-15(16)18/h3-8,11-12H,9-10H2,1-2H3 CN(C)CCOC1=CC2=C(SC3=CC=C(Cl)C=C13)C=CC=C2 17 HDOZVRUNCMBHFH-UHFFFAOYSA-N 2086 C6H4Br2O4S 331.96 3136 0.26 -2.71 21886-86-2 74.6 0 dibromol " -INDIGO-08151712102D 13 13 0 0 0 0 0 0 0 0999 V2000 1.0727 -1.4514 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6592 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.8629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.1015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.4514 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.9265 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.1015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 M END " f 6 0 0 0 2 0 1 NA 4 2 InChI=1S/C6H4Br2O4S/c7-4-1-3(13(10,11)12)2-5(8)6(4)9/h1-2,9H,(H,10,11,12) OC1=C(Br)C=C(C=C1Br)S(O)(=O)=O 8 DMIMZHGXWWCGBD-UHFFFAOYSA-N 2088 C20H10Na2O5 376.275 1207 518-47-8 89.49 fluorescein 17 A phthalic indicator dye that appears yellow-green in normal tear film and bright green in a more alkaline medium such as the aqueous humor. f NA 16 2089 C12H20N4O7 332.313 2859 -5.56 -2.35 139110-80-8 198.22 2 zanamivir 3 -amivir " -INDIGO-08151712102D 23 23 0 0 1 0 0 0 0 0999 V2000 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 5 4 1 6 0 0 0 5 6 1 0 0 0 0 6 7 1 1 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 5 14 1 0 0 0 0 14 15 1 1 0 0 0 15 16 1 1 0 0 0 15 17 1 0 0 0 0 17 18 1 1 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 12 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 M END " A guanido-neuraminic acid that is used to inhibit NEURAMINIDASE. f 0 7 5 0 0 3 6 NA 11 8 InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1 CC(=O)N[C@@H]1[C@@H](NC(N)=N)C=C(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O 10 3 ARAIBEBZBOPLMB-UFGQHTETSA-N OFP 2090 C14H24N2O7 332.353 2468 -2.88 -0.35 1695-77-8 129.51 0 spectinomycin -mycin " -INDIGO-08151712102D 26 28 0 0 0 0 0 0 0 0999 V2000 -1.0706 -4.0369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -3.2119 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3562 -2.7984 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7871 -2.7984 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3562 -1.9734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3603 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -1.9734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3603 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -1.5620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0727 -2.7984 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5016 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.9734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0706 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7892 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7892 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7892 -4.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2160 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.6234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.1484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.1484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 1 0 0 0 4 3 1 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 4 7 1 0 0 0 0 4 24 1 1 0 0 0 5 8 1 1 0 0 0 9 5 1 0 0 0 0 6 10 1 0 0 0 0 11 6 1 0 0 0 0 6 25 1 6 0 0 0 12 7 1 0 0 0 0 11 9 1 0 0 0 0 9 13 1 1 0 0 0 14 10 1 0 0 0 0 11 15 1 6 0 0 0 14 12 1 0 0 0 0 12 16 1 1 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 14 26 1 1 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 22 19 1 0 0 0 0 22 21 1 0 0 0 0 22 23 1 6 0 0 0 M END " An antibiotic produced by Streptomyces spectabilis. It is active against gram-negative bacteria and used for the treatment of GONORRHEA. f 0 13 1 0 0 1 2 NA 9 5 InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1 CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@]3(O)[C@@H](O[C@H](C)CC3=O)O[C@@H]2[C@H]1O 15 UNFWWIHTNXNPBV-WXKVUWSESA-N OFM 2091 C16H16N2O4S 332.37 3662 1.3 -3.38 77-46-3 92.34 0 acedapsone -dapsone " -INDIGO-08151712102D 23 24 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.4514 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4115 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4135 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -3.1015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -3.1015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -3.1015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -3.1015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -3.1015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.8629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -3.1015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -1.8629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 19 22 1 0 0 0 0 19 23 2 0 0 0 0 M END " Acetylated sulfone that is slowly metabolized to give long-term, low blood levels of DAPSONE. It has antimicrobial and antimalarial action, but is mainly used as a depot leprostatic agent. f 12 2 2 0 0 2 4 NA 6 2 InChI=1S/C16H16N2O4S/c1-11(19)17-13-3-7-15(8-4-13)23(21,22)16-9-5-14(6-10-16)18-12(2)20/h3-10H,1-2H3,(H,17,19)(H,18,20) CC(=O)NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(NC(C)=O)C=C1 18 AMTPYFGPPVFBBI-UHFFFAOYSA-N 2092 C19H26NO4 332.419 2022 -2.15 -4.76 99571-64-9 59.06 0 oxitropium -trop- " -INDIGO-08151712102D 24 27 0 0 0 0 0 0 0 0999 V2000 1.3576 -1.8313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6451 -1.4189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7006 -2.6826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1988 -2.8990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6679 -3.9913 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6071 -1.7088 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6071 -3.9913 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9963 -3.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2808 -2.3805 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6679 -1.7088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2808 -3.3196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9963 -2.3805 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2838 -1.9681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4287 -2.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1412 -1.9681 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4287 -3.2032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1412 -1.1453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8558 -2.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8558 -0.7350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5663 -1.9681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8558 -3.2032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2808 -2.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5663 -3.6136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2808 -3.2032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 5 3 1 0 0 0 0 7 5 1 0 0 0 0 5 8 1 1 0 0 0 6 3 1 0 0 0 0 9 6 1 0 0 0 0 6 10 1 1 0 0 0 9 7 1 0 0 0 0 7 11 1 6 0 0 0 12 8 1 0 0 0 0 9 11 1 6 0 0 0 12 10 1 0 0 0 0 12 13 1 1 0 0 0 13 14 1 0 0 0 0 15 14 1 1 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 M CHG 1 3 1 M END " f 6 12 1 0 0 1 6 NA 5 1 InChI=1S/C19H26NO4/c1-3-20(2)15-9-13(10-16(20)18-17(15)24-18)23-19(22)14(11-21)12-7-5-4-6-8-12/h4-8,13-18,21H,3,9-11H2,1-2H3/q+1/t13-,14-,15-,16+,17-,18+,20?/m1/s1 CC[N+]1(C)[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1 19 NVOYVOBDTVTBDX-PMEUIYRNSA-N 2093 C20H30NO3 332.463 1475 -2.19 -5.48 60205-81-4 46.53 0 ipratropium 10 -trop- " -INDIGO-08151712102D 27 29 0 0 0 0 0 0 0 0999 V2000 5.1988 -3.0977 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3636 -2.2177 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3636 -1.3078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3636 -4.0372 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3636 -4.9471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6594 -2.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7511 -4.0372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0204 -4.0372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0204 -2.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3636 -3.1274 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4777 -3.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4724 -2.6989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4724 -3.5422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7527 -3.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0446 -3.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3250 -3.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0446 -4.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3480 -4.7958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7527 -2.3024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3113 -2.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5917 -1.9198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8860 -2.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8860 -3.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5917 -3.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5386 -3.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2371 -3.6199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2371 -2.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 8 9 1 0 0 0 0 2 9 1 6 0 0 0 4 8 1 6 0 0 0 2 10 1 1 0 0 0 4 10 1 1 0 0 0 10 11 1 0 0 0 0 1 12 1 1 0 0 0 1 13 1 6 0 0 0 13 14 1 0 0 0 0 15 14 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 14 19 2 0 0 0 0 16 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 16 24 2 0 0 0 0 10 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 M CHG 1 10 1 M END " A muscarinic antagonist structurally related to ATROPINE but often considered safer and more effective for inhalation use. It is used for various bronchial disorders, in rhinitis, and as an antiarrhythmic. t 6 13 1 0 0 1 6 NA 4 1 InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1/t16-,17+,18+,19?,21? CC(C)[N+]1(C)[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)C1=CC=CC=C1 17 10 OEXHQOGQTVQTAT-BHIXFJMTSA-N OFP 2197 C13H15N3O4S2 341.4 3781 0.73 -3.15 547-53-5 118.36 0 diseptal B sulfa- " -INDIGO-08151712102D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.0707 -2.6879 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.1015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.1015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.9265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.1015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -4.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -3.1015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -3.9265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9306 -4.3379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.4514 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.8629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9131 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0881 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9306 -1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 2 0 0 0 0 19 22 1 0 0 0 0 M END " f 12 1 0 0 0 0 3 NA 7 3 InChI=1S/C13H15N3O4S2/c1-15-21(17,18)12-8-4-11(5-9-12)16-22(19,20)13-6-2-10(14)3-7-13/h2-9,15-16H,14H2,1H3 CNS(=O)(=O)C1=CC=C(NS(=O)(=O)C2=CC=C(N)C=C2)C=C1 18 VJUSDOIKMJHJPN-UHFFFAOYSA-N 2094 C21H32O3 332.484 2033 4.14 -3.98 434-07-1 57.53 0 oxymetholone 1 -olone " -INDIGO-08151712102D 28 31 0 0 0 0 0 0 0 0999 V2000 -0.3563 -2.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -3.2251 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3563 -2.8094 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3563 -4.0565 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0689 -2.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -3.2251 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3563 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 -4.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 -4.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7815 -3.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7835 -2.8094 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0689 -4.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7815 -4.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -2.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7835 -1.9781 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2087 -2.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -4.4701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 -3.2251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7835 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -1.5624 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2087 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2087 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -2.3999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 -3.6347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7835 -3.6347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -4.8817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 26 1 6 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 28 1 6 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 25 1 1 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 9 14 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 27 1 6 0 0 0 16 13 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 1 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 6 0 0 0 21 24 1 1 0 0 0 M END " A synthetic hormone with anabolic and androgenic properties. It is used mainly in the treatment of anemias. According to the Fourth Annual Report on Carcinogens (NTP 85-002), this compound may reasonably be anticipated to be a carcinogen. (From Merck Index, 11th ed) f 0 18 3 0 0 1 0 NA 3 2 InChI=1S/C21H32O3/c1-19-11-13(12-22)18(23)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,22,24H,4-11H2,1-3H3/b13-12-/t14-,15+,16-,17-,19-,20-,21-/m0/s1 C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)\C(C[C@]4(C)[C@H]3CC[C@]12C)=C/O 21 1 ICMWWNHDUZJFDW-DHODBPELSA-N OFM 2095 C21H32O3 332.484 133 3.18 -4.14 23930-19-0 54.37 0 alfaxalone " -INDIGO-08151712102D 28 31 0 0 0 0 0 0 0 0999 V2000 -0.7145 -2.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.6378 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0021 -3.2222 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7145 -4.4689 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4268 -3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -3.6378 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0021 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -4.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 -4.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -3.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -3.2222 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7124 -4.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.9775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -4.4689 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4248 -2.3890 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8496 -3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8537 -4.8804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -1.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -1.9734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8496 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -2.8128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -4.0472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -4.0472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.2939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 26 1 6 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 28 1 6 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 25 1 1 0 0 0 7 13 2 0 0 0 0 7 14 1 0 0 0 0 8 12 1 0 0 0 0 15 9 1 0 0 0 0 15 10 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 27 1 6 0 0 0 16 14 1 0 0 0 0 15 18 1 6 0 0 0 16 19 1 1 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 1 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 M END " f 0 19 2 0 0 2 1 NA 3 1 InChI=1S/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13-17,19,23H,4-11H2,1-3H3/t13-,14+,15-,16+,17-,19+,20-,21+/m0/s1 CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C 21 DUHUCHOQIDJXAT-OLVMNOGESA-N 2096 C11H13BrN2O5 333.138 397 -0.82 -1.66 69304-47-8 99.1 0 brivudine -vudine " -INDIGO-08151712102D 19 20 0 0 0 0 0 0 0 0999 V2000 -1.3819 -1.3511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 -2.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6694 -2.5876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0984 -2.5876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0450 -2.1762 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6694 -3.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0984 -3.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6981 -2.6798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3132 -1.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 -3.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8128 -3.8262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -2.1762 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1444 -1.4044 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3819 -4.6512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0963 -2.5876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6275 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0984 -5.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8108 -2.1762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0984 -5.8877 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 3 1 0 0 0 0 5 8 1 1 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 12 8 1 0 0 0 0 13 9 1 0 0 0 0 10 14 1 0 0 0 0 13 12 1 0 0 0 0 12 15 1 1 0 0 0 13 16 1 6 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 17 19 1 0 0 0 0 M END " anti-herpes agent; (Z)-isomer much less active against herpes simplex virus type 1 & somewhat less active against herpes simplex virus type 2 than is the (E)-isomer; both isomers show similar activity against vaccinia virus; RN given refers to (E)-trans-isomer; structure f 0 5 6 0 1 2 3 NA 7 3 InChI=1S/C11H13BrN2O5/c12-2-1-6-4-14(11(18)13-10(6)17)9-3-7(16)8(5-15)19-9/h1-2,4,7-9,15-16H,3,5H2,(H,13,17,18)/b2-1+/t7-,8+,9+/m0/s1 OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(\C=C\Br)C(=O)NC1=O 13 ODZBBRURCPAEIQ-PIXDULNESA-N 2097 C17H20FN3O3 333.363 2071 -0.07 -2.43 70458-92-3 64.09 0 pefloxacin -floxacin " -INDIGO-08151712102D 24 26 0 0 0 0 0 0 0 0999 V2000 1.4269 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -3.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -3.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -3.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7104 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 -3.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -4.4608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7104 -3.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -1.9776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5682 -3.2202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 -4.4587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -3.6337 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -1.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -0.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -1.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -1.1526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 -0.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 M END " A synthetic broad-spectrum fluoroquinolone antibacterial agent active against most gram-negative and gram-positive bacteria. f 6 7 4 0 1 2 3 NA 6 1 InChI=1S/C17H20FN3O3/c1-3-20-10-12(17(23)24)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19(2)5-7-21/h8-10H,3-7H2,1-2H3,(H,23,24) CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCN(C)CC1 17 FHFYDNQZQSQIAI-UHFFFAOYSA-N 2098 C19H27NO4 333.428 3168 0.430000007152557 -2.19 3176-03-2 62.16 0 drotebanol " -INDIGO-08151712102D 25 28 0 0 0 0 0 0 0 0999 V2000 1.7462 -1.8650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3327 -2.5794 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9212 -3.2857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9233 -1.8629 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1577 -2.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0962 -3.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3327 -3.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5097 -2.5692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0942 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3368 -1.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5712 -3.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3173 -2.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3173 -3.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1577 -3.9940 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5118 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0512 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1423 -2.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4053 -4.3932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1423 -3.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5589 -4.7146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5538 -3.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4053 -5.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8568 -4.4055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5712 -3.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7585 -1.3798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 1 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 25 1 6 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 14 7 1 0 0 0 0 8 15 1 0 0 0 0 9 12 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 14 11 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 2 0 0 0 0 14 20 1 1 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 19 21 1 0 0 0 0 19 23 1 0 0 0 0 23 24 1 0 0 0 0 M END " f 6 13 0 0 0 0 2 NA 5 2 InChI=1S/C19H27NO4/c1-20-9-8-18-11-13(21)6-7-19(18,22)15(20)10-12-4-5-14(23-2)17(24-3)16(12)18/h4-5,13,15,21-22H,6-11H2,1-3H3/t13-,15-,18-,19-/m1/s1 COC1=C(OC)C2=C(C[C@H]3N(C)CC[C@@]22C[C@H](O)CC[C@@]32O)C=C1 19 LCAHPIFLPICNRW-SVYNMNNPSA-N 2099 C20H31NO3 333.472 494 4.7 -4.16 77-23-6 38.77 0 pentoxyverine -verine " -INDIGO-08151712102D 24 25 0 0 0 0 0 0 0 0999 V2000 -2.1283 -2.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4134 -3.3082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8432 -3.3082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1283 -1.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7006 -2.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8600 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4749 -2.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8432 -1.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0082 -3.3205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0283 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7907 -1.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5581 -1.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8432 -2.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7231 -2.9088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2730 -1.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5581 -3.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -3.3328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2730 -2.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -2.9211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8514 -3.3451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5663 -2.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8514 -4.1706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2730 -3.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5581 -4.5946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 M END " f 6 13 1 0 0 1 11 NA 4 0 InChI=1S/C20H31NO3/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3 CCN(CC)CCOCCOC(=O)C1(CCCC1)C1=CC=CC=C1 12 CFJMRBQWBDQYMK-UHFFFAOYSA-N 2100 C23H27NO 333.475 808 4.21 -5.75 604-51-3 12.47 0 deptropine -trop- " -INDIGO-08151712102D 28 32 0 0 0 0 0 0 0 0999 V2000 -2.5045 -0.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2478 -0.4385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4313 -1.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9169 -1.8878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0920 -1.8878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5776 -1.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7612 -0.4385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7612 1.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4756 0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0467 -0.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0467 0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3295 -2.6023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9170 -3.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0920 -3.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6795 -2.6023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7733 -1.4263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0588 -1.0138 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1787 -0.2993 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3537 -0.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -1.7283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1787 -1.7283 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5912 -1.0138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6422 -0.4305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8204 -0.2993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8204 -1.7283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1984 -1.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1787 0.5257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1787 -2.5533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 10 2 0 0 0 0 1 7 1 0 0 0 0 9 1 2 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 8 11 2 0 0 0 0 4 12 2 0 0 0 0 5 4 1 0 0 0 0 5 15 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 6 16 1 0 0 0 0 17 16 1 6 0 0 0 19 17 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 18 22 1 0 0 0 0 17 23 1 1 0 0 0 18 24 1 6 0 0 0 21 25 1 6 0 0 0 24 25 1 0 0 0 0 22 26 1 0 0 0 0 18 27 1 1 0 0 0 21 28 1 1 0 0 0 M END " minor descriptor (65-85); on-line & Index Medicus search TROPANES (66-85); RN given refers to parent cpd f 12 11 0 0 0 0 2 NA 2 0 InChI=1S/C23H27NO/c1-24-18-12-13-19(24)15-20(14-18)25-23-21-8-4-2-6-16(21)10-11-17-7-3-5-9-22(17)23/h2-9,18-20,23H,10-15H2,1H3/t18-,19+,20+ CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC1C2=CC=CC=C2CCC2=CC=CC=C12 25 ZWPODSUQWXAZNC-PMOLBWCYSA-N 2101 C22H23NS 333.49 2772 5.05 -5.59 27574-24-9 3.24 1 tropatepine trop- " -INDIGO-08151712102D 26 30 0 0 0 0 0 0 0 0999 V2000 -0.0541 -5.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0614 -4.5303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8692 -4.7067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9825 -4.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6558 -3.9102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3801 -5.3716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8294 -3.9649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4449 -5.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1003 -3.5789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1003 -2.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6139 -2.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8124 -2.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6139 -1.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3260 -2.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8124 -1.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5245 -2.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3151 -0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3260 -1.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0381 -2.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5157 -0.7366 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5245 -1.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2366 -2.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0381 -1.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2366 -1.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7792 -4.9914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6800 -4.8594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 4 2 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 2 0 0 0 0 17 20 1 0 0 0 0 18 23 1 0 0 0 0 19 23 2 0 0 0 0 21 24 2 0 0 0 0 22 24 1 0 0 0 0 4 25 1 0 0 0 0 3 26 1 0 0 0 0 M END " t 12 8 2 0 0 0 0 NA 1 0 InChI=1S/C22H23NS/c1-23-17-10-11-18(23)13-16(12-17)22-19-7-3-2-6-15(19)14-24-21-9-5-4-8-20(21)22/h2-9,17-18H,10-14H2,1H3 CN1C2CCC1CC(C2)=C1C2=CC=CC=C2CSC2=C1C=CC=C2 26 JOQKFRLFXDPXHX-UHFFFAOYSA-N 2104 C15H12BrNO3 334.169 401 3.28 -4.42 91714-94-2 80.39 0 bromfenac 12 -ac " -INDIGO-08151712102D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.7145 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5744 -3.2120 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 M END " Bromfenac is a nonsteroidal anti-inflammatory drug (NSAID). The mechanism of its action is thought to be due to its ability to block prostaglandin synthesis by inhibiting cyclooxygenase 1 and 2, prostaglandins are mediators of certain kinds of intraocular inflammation. f 12 1 2 0 1 2 4 NA 4 2 InChI=1S/C15H12BrNO3/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19/h1-7H,8,17H2,(H,18,19) NC1=C(C=CC=C1CC(O)=O)C(=O)C1=CC=C(Br)C=C1 14 12 ZBPLOVFIXSTCRZ-UHFFFAOYSA-N OFP 2105 C17H20BrNO 334.257 404 4.32 -4.99 118-23-0 12.47 0 bromazine 1 " -INDIGO-08151712102D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.3583 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -4.4484 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 M END " t 12 5 0 0 1 0 6 NA 2 0 InChI=1S/C17H20BrNO/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15/h3-11,17H,12-13H2,1-2H3 CN(C)CCOC(C1=CC=CC=C1)C1=CC=C(Br)C=C1 12 1 NUNIWXHYABYXKF-UHFFFAOYSA-N OFM 2106 C15H18N4O5 334.332 1819 -0.8 -1.52 50-07-7 146.89 0 mitomycin 19 mito- " -INDIGO-08151712102D 27 30 0 0 0 0 0 0 0 0999 V2000 4.6338 -3.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6338 -4.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9187 -2.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2037 -3.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2037 -4.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9187 -4.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9187 -1.9594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9187 -5.2594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4841 -2.7844 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4841 -4.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4175 -4.2716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9034 -3.6094 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4175 -2.9401 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9034 -4.9453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6893 -4.6911 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6893 -3.8661 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0050 -2.2252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8643 -2.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3891 -2.8760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4044 -4.2716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3036 -3.5154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3654 -5.1906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2141 -2.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6893 -2.2252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1018 -1.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9268 -1.5102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6893 -0.7974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 2 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 6 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 1 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 6 0 0 0 13 18 1 1 0 0 0 12 19 1 6 0 0 0 16 20 1 1 0 0 0 15 20 1 1 0 0 0 16 21 1 6 0 0 0 15 22 1 6 0 0 0 19 23 1 0 0 0 0 18 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 M END " An antineoplastic antibiotic produced by Streptomyces caespitosus. It is one of the bi- or tri-functional ALKYLATING AGENTS causing cross-linking of DNA and inhibition of DNA synthesis. f 0 8 7 0 0 3 4 NA 9 3 InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6-,7+,13+,15-/m1/s1 CO[C@]12[C@H]3N[C@H]3CN1C1=C([C@H]2COC(N)=O)C(=O)C(N)=C(C)C1=O 20 9 NWIBSHFKIJFRCO-WUDYKRTCSA-N OFP 2108 C16H22N4O4 334.376 2615 0.87 -3.42 53808-87-0 114.74 0 tetroxoprim -prim " -INDIGO-08151712102D 24 25 0 0 0 0 0 0 0 0999 V2000 -1.4289 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 11 14 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 M END " f 10 6 0 0 0 0 8 NA 8 2 InChI=1S/C16H22N4O4/c1-21-4-5-24-14-12(22-2)7-10(8-13(14)23-3)6-11-9-19-16(18)20-15(11)17/h7-9H,4-6H2,1-3H3,(H4,17,18,19,20) COCCOC1=C(OC)C=C(CC2=CN=C(N)N=C2N)C=C1OC 12 WSWJIZXMAUYHOE-UHFFFAOYSA-N 2109 C19H18N4O2 334.379 2171 2.9 -4.36 74150-27-9 79.37 0 pimobendan -dan " -INDIGO-08151712102D 25 28 0 0 0 0 0 0 0 0999 V2000 -3.2140 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6449 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6449 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 M END " produces arterial & venous dilatation in dogs; structure given in first source t 13 4 2 0 0 2 3 NA 6 2 InChI=1S/C19H18N4O2/c1-11-9-17(24)22-23-18(11)13-5-8-15-16(10-13)21-19(20-15)12-3-6-14(25-2)7-4-12/h3-8,10-11H,9H2,1-2H3,(H,20,21)(H,22,24) COC1=CC=C(C=C1)C1=NC2=C(N1)C=CC(=C2)C1=NNC(=O)CC1C 23 GLBJJMFZWDBELO-UHFFFAOYSA-N 2110 C16H18N2O4S 334.39 2082 1.75 -3.07 61-33-6 86.71 0 benzylpenicillin 16 -cillin " -INDIGO-08151712102D 23 25 0 0 1 0 0 0 0 0999 V2000 2.5600 0.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9469 1.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5600 1.8968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4620 0.6773 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6773 0.9323 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1477 0.9323 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7310 0.3489 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5279 0.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7414 1.3593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1113 -0.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9082 0.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4915 -0.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2884 -0.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5019 0.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9186 1.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1217 0.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1477 1.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7310 2.3406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6773 1.7573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4620 2.0122 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7169 2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1649 3.4099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5239 2.9684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 6 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 6 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 5 19 1 6 0 0 0 19 20 1 0 0 0 0 2 20 1 0 0 0 0 20 21 1 1 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 M END " A group of antibiotics that contain 6-aminopenicillanic acid with a side chain attached to the 6-amino group. The penicillin nucleus is the chief structural requirement for biological activity. The side-chain structure determines many of the antibacterial and pharmacological characteristics. (Goodman and Gilman's The Pharmacological Basis of Therapeutics, 8th ed, p1065) f 6 7 3 0 0 3 4 NA 6 2 InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1 CC1(C)S[C@@H]2[C@H](NC(=O)CC3=CC=CC=C3)C(=O)N2[C@H]1C(O)=O 18 8 JGSARLDLIJGVTE-MBNYWOFBSA-N OFP 2135 C13H11N3O4S2 337.37 2595 1.61 -3.12 59804-37-4 99.6 0 tenoxicam -icam " -INDIGO-08151712102D 22 24 0 0 0 0 0 0 0 0999 V2000 4.0668 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.9354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 -0.1271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7812 1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4957 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2102 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9246 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9246 -0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2102 -0.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4957 -0.1271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -0.1271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 2.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 0.8555 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 2.3479 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2505 3.0764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0251 3.0764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 3 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 2 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 2 0 0 0 0 M END " f 9 1 3 0 0 1 2 NA 7 2 InChI=1S/C13H11N3O4S2/c1-16-10(13(18)15-9-4-2-3-6-14-9)11(17)12-8(5-7-21-12)22(16,19)20/h2-7,17H,1H3,(H,14,15,18) CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=CS2)S1(=O)=O 20 LZNWYQJJBLGYLT-UHFFFAOYSA-N 2111 C18H26N2O4 334.416 2281 2.03 -3.36 6620-60-6 86.71 0 proglumide -glumide " -INDIGO-08151712102D 24 24 0 0 0 0 0 0 0 0999 V2000 0.3562 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -3.6235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 2 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 M END " A drug that exerts an inhibitory effect on gastric secretion and reduces gastrointestinal motility. It is used clinically in the drug therapy of gastrointestinal ulcers. t 6 9 3 0 0 3 10 NA 6 2 InChI=1S/C18H26N2O4/c1-3-12-20(13-4-2)18(24)15(10-11-16(21)22)19-17(23)14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3,(H,19,23)(H,21,22) CCCN(CCC)C(=O)C(CCC(O)=O)NC(=O)C1=CC=CC=C1 11 DGMKFQYCZXERLX-UHFFFAOYSA-N 2112 C21H22N2O2 334.419 2484 1.28 -2.29 57-24-9 32.78 0 strychnine " -INDIGO-08151712102D 30 36 0 0 0 0 0 0 0 0999 V2000 50.5887 50.2640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 51.3055 50.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.3055 51.5072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 52.0159 51.9227 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 52.0159 52.7522 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 50.5928 52.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.5928 51.9227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.8822 51.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.1695 51.9227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.1695 52.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.8822 53.1658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.7265 53.1658 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 52.7265 53.9972 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0 51.3055 53.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.3055 53.1658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.1292 54.0279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.1499 51.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.4372 51.9227 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 52.7265 51.5072 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 52.7265 50.6777 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 52.0159 50.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.0235 49.9057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 53.8529 49.9057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.1499 50.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.7265 49.2914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 52.4441 52.2833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 53.4372 52.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.9067 52.5536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 52.0120 53.5795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 51.3013 52.3343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 21 1 0 0 0 0 4 3 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 19 4 1 0 0 0 0 4 30 1 1 0 0 0 5 6 1 6 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 6 11 2 0 0 0 0 7 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 10 1 0 0 0 0 12 13 1 0 0 0 0 12 27 1 0 0 0 0 12 29 1 6 0 0 0 13 14 1 1 0 0 0 13 16 1 0 0 0 0 15 14 1 0 0 0 0 17 16 1 0 0 0 0 17 24 2 0 0 0 0 18 17 1 0 0 0 0 18 27 1 0 0 0 0 18 28 1 6 0 0 0 19 18 1 0 0 0 0 19 26 1 6 0 0 0 20 19 1 0 0 0 0 20 22 1 0 0 0 0 20 25 1 6 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 M END " An alkaloid found in the seeds of STRYCHNOS NUX-VOMICA. It is a competitive antagonist at glycine receptors and thus a convulsant. It has been used as an analeptic, in the treatment of nonketotic hyperglycinemia and sleep apnea, and as a rat poison. f 6 12 3 0 0 1 0 NA 4 0 InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+/m0/s1 O=C1C[C@@H]2OCC=C3CN4CC[C@@]56[C@@H]4C[C@@H]3[C@@H]2[C@@H]5N1C1=CC=CC=C61 31 QMGVPVSNSZLJIA-FVWCLLPLSA-N 2113 C19H30N2O3 334.46 1143 3.76 -3.77 4551-59-1 58.64 0 fenalamide " -INDIGO-08151712102D 24 24 0 0 0 0 0 0 0 0999 V2000 0.7247 -2.6715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7247 -1.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4391 -2.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4453 -3.0727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0102 -3.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0102 -0.7615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4391 -0.7615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1536 -2.6715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4391 -1.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4453 -3.8977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7042 -2.6715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0102 -3.9080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7104 -1.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -2.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4187 -3.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7042 -4.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -0.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5825 -2.6715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4187 -3.9080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1474 -1.1505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8619 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1474 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5825 -1.1382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8680 -2.3747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 3 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 8 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 M END " t 6 11 2 0 0 2 11 NA 5 1 InChI=1S/C19H30N2O3/c1-5-19(18(23)24-8-4,16-12-10-9-11-13-16)17(22)20-14-15-21(6-2)7-3/h9-13H,5-8,14-15H2,1-4H3,(H,20,22) CCOC(=O)C(CC)(C(=O)NCCN(CC)CC)C1=CC=CC=C1 10 RMQKPRRJSKFBRU-UHFFFAOYSA-N 2114 C17H16ClFN2O2 334.78 2278 2.9 -4.68 62666-20-0 75.68 0 progabide -gab- " -INDIGO-08151712102D 23 24 0 0 0 0 0 0 0 0999 V2000 0.3624 -1.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3624 -1.1730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0768 -2.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3521 -2.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3521 -0.7595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0768 -3.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7933 -1.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3521 -3.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -1.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3624 -3.6480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7933 -3.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5057 -2.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -3.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 -2.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -0.7472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5057 -3.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2202 -1.9980 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 -3.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5098 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4955 -3.6480 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2222 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5098 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 4 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 12 17 2 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 M END " GABA agonist; structure f 12 3 2 0 2 2 6 NA 4 2 InChI=1S/C17H16ClFN2O2/c18-12-5-3-11(4-6-12)17(21-9-1-2-16(20)23)14-10-13(19)7-8-15(14)22/h3-8,10,22H,1-2,9H2,(H2,20,23) NC(=O)CCCN=C(C1=CC=C(Cl)C=C1)C1=C(O)C=CC(F)=C1 14 IBALRBWGSVJPAP-UHFFFAOYSA-N 2115 C16H12Cl2N2O2 335.18 1608 2.4 -4.31 848-75-9 52.9 0 lormetazepam -azepam " -INDIGO-08151712102D 22 24 0 0 0 0 0 0 0 0999 V2000 -0.6674 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0471 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3818 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0471 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7636 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0963 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3818 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2395 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7636 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4760 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1925 -2.9561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -3.5600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4749 -3.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4760 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4893 -4.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1812 -3.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1904 -3.2120 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2252 -5.2079 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2119 -5.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9038 -3.9469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9182 -4.7719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 8 4 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 15 2 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 M END " t 12 2 2 0 2 2 1 NA 4 1 InChI=1S/C16H12Cl2N2O2/c1-20-13-7-6-9(17)8-11(13)14(19-15(21)16(20)22)10-4-2-3-5-12(10)18/h2-8,15,21H,1H3 CN1C2=CC=C(Cl)C=C2C(=NC(O)C1=O)C1=C(Cl)C=CC=C1 19 FJIKWRGCXUCUIG-UHFFFAOYSA-N 2116 C14H13N3O5S 335.33 1509 1.61 -3.2 34552-84-6 112.74 0 isoxicam -icam " -INDIGO-08151712102D 23 25 0 0 0 0 0 0 0 0999 V2000 -0.7945 -2.5863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7945 -3.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5071 -3.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0819 -3.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5071 -4.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2197 -3.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6328 -3.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0819 -4.6586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7945 -5.0743 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2197 -5.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9324 -3.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6328 -2.5883 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3495 -3.8272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6328 -5.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3249 -5.7070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2642 -5.7070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9324 -4.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3495 -2.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0027 -2.6805 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6157 -1.4047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6846 -2.1767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4470 -1.4047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9324 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 2 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 9 16 2 0 0 0 0 10 17 1 0 0 0 0 11 17 2 0 0 0 0 12 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 M END " f 9 2 3 0 0 1 2 NA 8 2 InChI=1S/C14H13N3O5S/c1-8-7-11(16-22-8)15-14(19)12-13(18)9-5-3-4-6-10(9)23(20,21)17(12)2/h3-7,18H,1-2H3,(H,15,16,19) CN1C(C(=O)NC2=NOC(C)=C2)=C(O)C2=CC=CC=C2S1(=O)=O 20 YYUAYBYLJSNDCX-UHFFFAOYSA-N 2117 C13H13N5O4S 335.34 3559 0.57 -3.5 485-41-6 174.22 0 sulfachrysoidine sulfa- " -INDIGO-08151712102D 23 24 0 0 0 0 0 0 0 0999 V2000 -0.7145 -2.6879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.1015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.1015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.9265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -3.1015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.1015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.3379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -4.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.4514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -1.4514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.9265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -4.3379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.4514 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.8629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2714 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4464 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 9 16 2 0 0 0 0 10 17 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 2 0 0 0 0 M END " f 12 0 1 0 0 1 4 NA 9 4 InChI=1S/C13H13N5O4S/c14-7-5-10(13(19)20)12(11(15)6-7)18-17-8-1-3-9(4-2-8)23(16,21)22/h1-6H,14-15H2,(H,19,20)(H2,16,21,22)/b18-17+ NC1=CC(C(O)=O)=C(\N=N\C2=CC=C(C=C2)S(N)(=O)=O)C(N)=C1 16 ZELCNSAUMHNSSU-ISLYRVAYSA-N 2118 C17H25N3O2S 335.47 1884 1.7 -3.47 121679-13-8 65.2 0 naratriptan 8 -triptan " -INDIGO-08151712102D 23 25 0 0 0 0 0 0 0 0999 V2000 -1.7861 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2141 -2.3855 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9282 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6254 -3.0996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8009 -3.0996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6422 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0741 -0.7365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2162 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2162 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9282 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9282 -3.2100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6422 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 14 2 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 M END " f 8 9 0 0 0 0 4 NA 5 2 InChI=1S/C17H25N3O2S/c1-18-23(21,22)10-7-13-3-4-17-15(11-13)16(12-19-17)14-5-8-20(2)9-6-14/h3-4,11-12,14,18-19H,5-10H2,1-2H3 CNS(=O)(=O)CCC1=CC=C2NC=C(C3CCN(C)CC3)C2=C1 17 4 AMKVXSZCKVJAGH-UHFFFAOYSA-N OFP 2119 C17H25N3O2S 335.47 128 1.79 -3.44 154323-57-6 56.41 0 almotriptan 9 -triptan " -INDIGO-08151712102D 23 25 0 0 0 0 0 0 0 0999 V2000 1.7431 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4572 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7431 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1630 -1.1621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0271 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4572 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8770 -0.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1630 -1.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0271 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3151 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4572 -3.2100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3151 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4010 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4010 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1150 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8291 -2.3856 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2403 -3.0996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4158 -3.0996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5431 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2264 -2.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7804 -1.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8791 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6110 -1.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 23 1 0 0 0 0 M END " f 8 9 0 0 0 0 5 NA 5 1 InChI=1S/C17H25N3O2S/c1-19(2)10-7-15-12-18-17-6-5-14(11-16(15)17)13-23(21,22)20-8-3-4-9-20/h5-6,11-12,18H,3-4,7-10,13H2,1-2H3 CN(C)CCC1=CNC2=C1C=C(CS(=O)(=O)N1CCCC1)C=C2 17 5 WKEMJKQOLOHJLZ-UHFFFAOYSA-N OFP 2121 C23H29NO 335.491 3798 4.99 -5.6 561-48-8 20.31 0 norpipanone " -INDIGO-08151712102D 25 27 0 0 0 0 0 0 0 0999 V2000 -0.5937 -2.5343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1208 -2.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5937 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5497 -3.0912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3081 -2.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8352 -2.5343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1208 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3081 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2621 -2.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5497 -3.9162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3081 -1.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0226 -2.5343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5497 -2.9479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8352 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9786 -3.0912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2621 -4.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0226 -0.8844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7391 -2.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2621 -2.5343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5497 -3.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9786 -3.9162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7391 -1.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9786 -2.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2621 -4.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9786 -3.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 15 21 2 0 0 0 0 16 21 1 0 0 0 0 17 22 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 23 25 1 0 0 0 0 24 25 1 0 0 0 0 M END " f 12 10 1 0 0 1 7 NA 2 0 InChI=1S/C23H29NO/c1-2-22(25)23(20-12-6-3-7-13-20,21-14-8-4-9-15-21)16-19-24-17-10-5-11-18-24/h3-4,6-9,12-15H,2,5,10-11,16-19H2,1H3 CCC(=O)C(CCN1CCCCC1)(C1=CC=CC=C1)C1=CC=CC=C1 17 WCDSHELZWCOTMI-UHFFFAOYSA-N 2122 C24H33N 335.535 3167 6.88 -7.2 57653-27-7 12.03 1 droprenilamine " -INDIGO-08151712102D 25 27 0 0 0 0 0 0 0 0999 V2000 -1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.6235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8574 -3.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5719 -1.9727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8574 -2.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5719 -3.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2863 -3.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2863 -2.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 15 10 1 0 0 0 0 11 16 2 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 18 20 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 21 25 1 0 0 0 0 22 20 1 0 0 0 0 20 23 1 0 0 0 0 M END " secondary amine structurally related to prenylamine; RN given refers to parent cpd; synonym MG 8926 refers to HCl; structure t 12 12 0 0 0 0 8 NA 1 1 InChI=1S/C24H33N/c1-20(19-21-11-5-2-6-12-21)25-18-17-24(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h3-4,7-10,13-16,20-21,24-25H,2,5-6,11-12,17-19H2,1H3 CC(CC1CCCCC1)NCCC(C1=CC=CC=C1)C1=CC=CC=C1 16 HTAFVGKAHGNWQO-UHFFFAOYSA-N 2123 C17H18ClNO4 335.78 2204 2.78 -3.47 55285-45-5 68.65 0 pirifibrate -fibrate " -INDIGO-08151712102D 23 24 0 0 0 0 0 0 0 0999 V2000 -2.1413 -3.6357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -4.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7186 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1475 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8537 -4.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -4.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7186 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -5.6972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -5.6972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -6.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -6.9358 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 11 14 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 M END " f 11 5 1 0 1 1 7 NA 5 1 InChI=1S/C17H18ClNO4/c1-17(2,23-15-8-6-12(18)7-9-15)16(21)22-11-14-5-3-4-13(10-20)19-14/h3-9,20H,10-11H2,1-2H3 CC(C)(OC1=CC=C(Cl)C=C1)C(=O)OCC1=CC=CC(CO)=N1 14 YJBIJSVYPHRVCI-UHFFFAOYSA-N 2124 C18H26ClN3O 335.88 1395 4.12 -4.11 118-42-3 48.39 0 hydroxychloroquine 39 -quine " -INDIGO-08151712102D 23 24 0 0 0 0 0 0 0 0999 V2000 -1.4334 -3.2251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7188 -3.6367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4334 -2.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -3.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7188 -4.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1460 -1.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7208 -1.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -3.6367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1460 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8586 -2.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7208 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -3.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4334 -0.7372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8586 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5712 -1.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -3.6367 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5712 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8545 -3.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -4.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2859 -0.7392 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5712 -3.6367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8545 -4.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2859 -3.2251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 11 13 2 0 0 0 0 12 16 1 0 0 0 0 14 17 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 M END " A chemotherapeutic agent that acts against erythrocytic forms of malarial parasites. Hydroxychloroquine appears to concentrate in food vacuoles of affected protozoa. It inhibits plasmodial heme polymerase. (From Gilman et al., Goodman and Gilman's The Pharmacological Basis of Therapeutics, 9th ed, p970). In March 2020, FDA issued an emergency use authorization (EUA) for hydroxychloroquine and chloroquine in the treatment of COVID-10. EUA was revoked in June 2020. Data from various published randomized, controlled clinical trials and retrospective, cohort studies have not substantiated initial reports of efficacy of 4-aminoquinoline antimalarials for treatment of COVID-19. t 9 9 0 0 1 0 9 NA 4 2 InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21) CCN(CCO)CCCC(C)NC1=CC=NC2=CC(Cl)=CC=C12 11 39 XXSMGPRMXLTPCZ-UHFFFAOYSA-N OFP 2125 C12H8N4O6S 336.28 1931 2.54 -4.25 39978-42-2 146.24 0 nifurzide nifur- " -INDIGO-08151712102D 23 24 0 0 0 0 0 0 0 0999 V2000 -2.0963 -5.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0963 -4.3952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8128 -5.6337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3818 -5.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3818 -3.9837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7001 -5.1280 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1444 -6.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3818 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -5.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3132 -6.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -2.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6694 -5.2202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6694 -4.3952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3839 -5.6337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0471 -1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7001 -2.0144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3132 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3839 -1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1444 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0983 -1.9202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0983 -2.7452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8128 -1.5087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 M CHG 4 12 1 14 -1 21 1 22 -1 M END " f 8 0 4 0 0 2 6 NA 10 1 InChI=1S/C12H8N4O6S/c17-12(9-4-6-11(23-9)16(20)21)14-13-7-1-2-8-3-5-10(22-8)15(18)19/h1-7H,(H,14,17)/b2-1+,13-7+ [O-][N+](=O)C1=CC=C(O1)\C=C\C=N\NC(=O)C1=CC=C(S1)[N+]([O-])=O 16 IDUMOVRJNBNOTR-BIZLIJPVSA-N 2131 C13H15N5O6 337.292 1927 -0.07 -2.59 3363-58-4 124.41 1 nifurfoline nifur- " -INDIGO-08151712102D 24 26 0 0 0 0 0 0 0 0999 V2000 -2.4110 -1.6551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6961 -2.0669 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1259 -2.0669 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0140 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4585 -2.8391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1259 -2.8924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8408 -1.6551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0140 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -2.0669 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9440 -3.5069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6268 -2.8391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8408 -3.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5557 -2.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -1.6551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5557 -2.8924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -2.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.6551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4397 -2.1611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0525 -0.8829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1238 -1.6551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8842 -0.8829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8387 -2.0669 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8387 -2.8924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5536 -1.6551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 M CHG 2 22 1 24 -1 M END " f 4 6 3 0 0 3 5 NA 11 0 InChI=1S/C13H15N5O6/c19-11-8-17(14-7-10-1-2-12(24-10)18(21)22)13(20)16(11)9-15-3-5-23-6-4-15/h1-2,7H,3-6,8-9H2/b14-7+ [O-][N+](=O)C1=CC=C(O1)\C=N\N1CC(=O)N(CN2CCOCC2)C1=O 18 WCEJYDIWHURKJX-VGOFMYFVSA-N 2134 C11H15NO7S2 337.36 3162 -4.35 -2.93 168021-77-0 134.81 0 disufenton " -INDIGO-08151712102D 21 21 0 0 0 0 0 0 0 0999 V2000 -0.7145 -1.4514 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3030 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 -1.4514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.0379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -2.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -3.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -3.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.6879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -3.9264 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.5129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5569 -4.6409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7319 -4.6409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -3.5129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 8 6 1 4 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 2 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 13 16 2 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 M CHG 2 11 1 15 -1 M END " a nitrone benzene bissulfonate in development for stroke; has neuroprotective activity f 6 4 1 0 0 1 4 NA 8 2 InChI=1S/C11H15NO7S2/c1-11(2,3)12(13)7-8-4-5-9(20(14,15)16)6-10(8)21(17,18)19/h4-7H,1-3H3,(H,14,15,16)(H,17,18,19) CC(C)(C)[N+]([O-])=CC1=C(C=C(C=C1)S(O)(=O)=O)S(O)(=O)=O 11 OVTCHWSLKGENKP-UHFFFAOYSA-N 2126 C19H12O6 336.299 867 3.66 -3.71 66-76-2 93.06 0 dicoumarol -arol " -INDIGO-08151712102D 25 28 0 0 0 0 0 0 0 0999 V2000 -4.6397 -3.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3541 -3.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3541 -4.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6397 -4.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9252 -4.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9252 -3.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 -3.0937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 -4.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4963 -4.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4963 -3.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5912 -4.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 -5.5688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6862 -4.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0283 -3.0937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6862 -3.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0283 -4.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7427 -4.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7427 -3.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4572 -3.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4572 -4.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1717 -4.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1717 -3.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0283 -5.5688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7818 -3.0937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4007 -3.0937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 5 8 1 0 0 0 0 7 6 1 0 0 0 0 9 11 1 0 0 0 0 8 12 1 0 0 0 0 11 13 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 14 18 1 0 0 0 0 15 13 1 0 0 0 0 13 16 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 19 22 1 0 0 0 0 17 20 2 0 0 0 0 19 18 2 0 0 0 0 18 17 1 0 0 0 0 16 23 1 0 0 0 0 10 24 2 0 0 0 0 15 25 2 0 0 0 0 M END " An oral anticoagulant that interferes with the metabolism of vitamin K. It is also used in biochemical experiments as an inhibitor of reductases. f 12 1 6 0 0 2 2 NA 6 2 InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2 OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC2=CC=CC=C12 24 DOBMPNYZJYQDGZ-UHFFFAOYSA-N OFM 2127 C18H28N2O4 336.432 40 1.71 -3.29 37517-30-9 87.66 0 acebutolol 13 -olol " -INDIGO-08151712102D 24 24 0 0 0 0 0 0 0 0999 V2000 1.0707 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -5.2735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -6.5120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 M END " A cardioselective beta-1 adrenergic antagonist with little effect on the bronchial receptors. The drug has stabilizing and quinidine-like effects on cardiac rhythm, as well as weak inherent sympathomimetic action. t 6 10 2 0 0 2 10 NA 6 3 InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23) CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1 9 7 GOEMGAFJFRBGGG-UHFFFAOYSA-N OFP 2128 C20H29FO3 336.447 1210 2.84 -3.87 76-43-7 57.53 0 fluoxymesterone 1 -sterone " -INDIGO-08151712102D 26 29 0 0 0 0 0 0 0 0999 V2000 0.0000 -3.6337 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.8087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7124 -3.2243 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7124 -3.2243 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -1.9776 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4248 -2.8087 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7124 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -2.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.5640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -1.9776 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8517 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -4.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 -3.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -1.5620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8517 -1.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8517 -4.4689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -2.3993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -3.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 25 1 1 0 0 0 4 8 1 1 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 1 0 0 0 5 12 1 0 0 0 0 13 6 1 0 0 0 0 6 14 1 0 0 0 0 6 26 1 6 0 0 0 7 15 1 0 0 0 0 9 15 1 0 0 0 0 9 16 2 0 0 0 0 10 17 1 0 0 0 0 13 12 1 0 0 0 0 13 18 1 1 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 16 21 1 0 0 0 0 17 21 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 6 0 0 0 19 23 1 1 0 0 0 21 24 2 0 0 0 0 M END " An anabolic steroid that has been used in the treatment of male HYPOGONADISM, delayed puberty in males, and in the treatment of breast neoplasms in women. f 0 17 3 0 1 1 0 NA 3 2 InChI=1S/C20H29FO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h10,14-16,23-24H,4-9,11H2,1-3H3/t14-,15-,16-,17-,18-,19-,20-/m0/s1 C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C 21 1 YLRFCQOZQXIBAB-RBZZARIASA-N OFM 2129 C22H28N2O 336.479 1164 3.62 -4.15 437-38-7 23.55 0 fentanyl 176 -fentanil " -INDIGO-08151712102D 25 27 0 0 0 0 0 0 0 0999 V2000 -1.7872 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -4.8619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 12 16 1 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 M END " A potent narcotic analgesic, abuse of which leads to habituation or addiction. It is primarily a mu-opioid agonist. Fentanyl is also used as an adjunct to general anesthetics, and as an anesthetic for induction and maintenance. f 12 9 1 0 0 1 6 NA 3 0 InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3 CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1 18 60 PJMPHNIQZUBGLI-UHFFFAOYSA-N OFP 2130 C23H31N2O 351.513 459 0.53 -7.31 15351-05-0 43.09 0 buzepide metiodide " -INDIGO-08151712102D 26 28 0 0 0 0 0 0 0 0999 V2000 0.9270 -2.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2128 -1.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1322 -3.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6411 -1.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9270 -3.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5013 -2.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8464 -2.6581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1322 -3.8941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6411 -1.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3573 -2.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2108 -3.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6391 -3.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2155 -1.9726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3573 -0.7367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0694 -1.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2108 -4.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6391 -4.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3996 -1.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7311 -2.6172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0694 -1.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9270 -4.8599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1445 -0.8103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5558 -2.6172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8852 -1.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0715 -1.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5010 -1.5601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 2 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 25 1 0 0 0 0 13 26 1 0 0 0 0 M CHG 1 13 1 M END " component of vesadol f 12 10 1 0 0 1 6 NA 3 1 InChI=1S/C23H30N2O/c1-25(17-10-2-3-11-18-25)19-16-23(22(24)26,20-12-6-4-7-13-20)21-14-8-5-9-15-21/h4-9,12-15H,2-3,10-11,16-19H2,1H3,(H-,24,26)/p+1 C[N+]1(CCC(C(N)=O)(C2=CC=CC=C2)C2=CC=CC=C2)CCCCCC1 17 HDGFUOKLIQJQCS-UHFFFAOYSA-O 2132 C18H18F3NO2 337.342 2788 7.14 -5.4 67330-25-0 38.33 1 ufenamate -fenamate " -INDIGO-08151712102D 24 25 0 0 0 0 0 0 0 0999 V2000 0.7124 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8558 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8558 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.3870 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9838 -1.2590 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1588 -1.2590 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 18 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 M END " f 12 5 1 0 3 1 8 NA 3 1 InChI=1S/C18H18F3NO2/c1-2-3-11-24-17(23)15-9-4-5-10-16(15)22-14-8-6-7-13(12-14)18(19,20)21/h4-10,12,22H,2-3,11H2,1H3 CCCCOC(=O)C1=C(NC2=CC(=CC=C2)C(F)(F)F)C=CC=C1 14 JDLSRXWHEBFHNC-UHFFFAOYSA-N 2133 C16H20FN3O4 337.351 1584 0.42 -2.37 165800-03-3 71.11 0 linezolid 42 -ezolid " -INDIGO-08151712102D 24 26 0 0 0 0 0 0 0 0999 V2000 -2.3562 -5.9367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5722 -6.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8885 -5.6869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3347 -6.9623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2354 -6.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8885 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5036 -6.9623 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6050 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1760 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2129 -7.3758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6050 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1760 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9273 -6.9623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3194 -3.2119 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8885 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6418 -7.3758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8885 -2.3869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3562 -6.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6418 -8.2008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1760 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6050 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1760 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6050 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8885 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 7 4 1 0 0 0 0 7 5 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 6 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 24 1 0 0 0 0 M END " An oxazolidinone and acetamide derived ANTI-BACTERIAL AGENT and PROTEIN SYNTHESIS INHIBITOR that is used in the treatment of GRAM-POSITIVE BACTERIAL INFECTIONS of the skin and respiratory tract. f 6 8 2 0 1 2 4 NA 7 1 InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1 CC(=O)NC[C@H]1CN(C(=O)O1)C1=CC(F)=C(C=C1)N1CCOCC1 18 35 TYZROVQLWOKYKF-ZDUSSCGKSA-N OFP 2137 C18H27NO5 337.416 3494 2.79 -3.17 1421-14-3 65.07 0 propanidid " -INDIGO-08151712102D 24 24 0 0 0 0 0 0 0 0999 V2000 -1.4310 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5744 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5744 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0033 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8558 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5703 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2847 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 M END " An intravenous anesthetic that has been used for rapid induction of anesthesia and for maintenance of anesthesia of short duration. (From Martindale, The Extra Pharmacopoeia, 30th ed, p918) f 6 10 2 0 0 2 11 NA 6 0 InChI=1S/C18H27NO5/c1-5-10-23-18(21)12-14-8-9-15(16(11-14)22-4)24-13-17(20)19(6-2)7-3/h8-9,11H,5-7,10,12-13H2,1-4H3 CCCOC(=O)CC1=CC(OC)=C(OCC(=O)N(CC)CC)C=C1 10 KEJXLQUPYHWCNM-UHFFFAOYSA-N 2138 C21H23NO3 337.419 2064 3.57 -4.53 13479-13-5 38.77 0 pargeverine -verine " -INDIGO-08151712102D 25 26 0 0 0 0 0 0 0 0999 V2000 0.8455 -3.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8455 -2.6675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5600 -3.9040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1310 -3.9040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5600 -2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5600 -4.7290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2744 -3.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5834 -3.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1310 -4.7290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3850 -2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2744 -5.1425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9889 -3.9040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2979 -3.9040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5834 -5.1425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7831 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2100 -2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9889 -4.7290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2979 -4.7290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4955 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2100 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4955 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 13 19 1 0 0 0 0 14 20 3 0 0 0 0 15 21 2 0 0 0 0 16 21 1 0 0 0 0 17 22 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 M END " used as premedication when performing endoscopic retrograde cholangiopancreatography (ERCP) f 12 6 1 2 0 1 9 NA 4 0 InChI=1S/C21H23NO3/c1-4-16-25-21(18-11-7-5-8-12-18,19-13-9-6-10-14-19)20(23)24-17-15-22(2)3/h1,5-14H,15-17H2,2-3H3 CN(C)CCOC(=O)C(OCC#C)(C1=CC=CC=C1)C1=CC=CC=C1 15 QNPHCSSJLHAKSA-UHFFFAOYSA-N 2139 C21H23NO3 337.419 1986 1.09 -4.03 113806-05-6 49.77 0 olopatadine 41 -tadine " -INDIGO-08151712102D 25 27 0 0 0 0 0 0 0 0999 V2000 1.0710 -3.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 -3.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0710 -2.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -3.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3584 -2.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7836 -2.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -3.9931 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3584 -1.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3543 -2.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7836 -1.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4983 -2.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 -3.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -4.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6553 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3543 -1.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0669 -2.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4867 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4983 -1.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2109 -2.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0669 -1.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7815 -2.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2109 -1.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -2.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2109 -2.7522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -1.5153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 2 0 0 0 0 10 17 1 0 0 0 0 10 18 2 0 0 0 0 11 19 1 0 0 0 0 14 17 1 0 0 0 0 15 20 2 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 18 22 1 0 0 0 0 19 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 M END " An antihistamine with mast-cell stabilizing properties used as eye drops in the treatment of ALLERGIC CONJUNCTIVITIS. f 12 6 3 0 0 1 5 NA 4 1 InChI=1S/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)/b18-8- CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2 18 41 JBIMVDZLSHOPLA-LSCVHKIXSA-N OFP 2140 C8H15N7O2S3 337.44 1129 -0.86 -3.48 76824-35-6 170.83 1 famotidine 286 -tidine " -INDIGO-08151712102D 20 20 0 0 0 0 0 0 0 0999 V2000 -3.0140 1.2636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1935 1.1773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8580 0.4237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7086 1.8448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8881 1.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3361 2.3716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4176 2.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1321 2.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8465 2.0361 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5610 2.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2755 2.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9899 2.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9899 3.2736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7044 2.0361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4189 2.4486 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1334 2.8611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8314 1.7341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0064 3.1631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3314 1.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4756 1.0441 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 15 18 2 0 0 0 0 7 19 2 0 0 0 0 19 20 1 0 0 0 0 5 20 1 0 0 0 0 M END " A competitive histamine H2-receptor antagonist. Its main pharmacodynamic effect is the inhibition of gastric secretion. Computer-aided, structure-based, virtual screening of libraries of compounds against SARS-CoV-2 proteins suggested potential for famotidine to interact with viral proteases in-volved in coronavirus replication. HOWEVER, there is no clinical trial evidence supporting efficacy or safety for treatment of COVID-19. f 3 3 2 0 0 2 6 NA 9 6 InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14) NC(=N)NC1=NC(CSCCC(=N)NS(N)(=O)=O)=CS1 12 256 XUFQPHANEAPEMJ-UHFFFAOYSA-N OFP 2141 C19H31NO4 337.46 3127 4.87 -5.71 14817-09-5 70.78 0 decimemide " -INDIGO-08151712102D 24 24 0 0 0 0 0 0 0 0999 V2000 1.7861 -3.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2162 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -1.5610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2162 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2162 -4.0345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9282 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9282 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6422 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3562 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6422 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2141 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9282 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6422 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3562 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 11 14 1 0 0 0 0 12 16 1 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 M END " f 6 12 1 0 0 1 13 NA 5 1 InChI=1S/C19H31NO4/c1-4-5-6-7-8-9-10-11-12-24-18-16(22-2)13-15(19(20)21)14-17(18)23-3/h13-14H,4-12H2,1-3H3,(H2,20,21) CCCCCCCCCCOC1=C(OC)C=C(C=C1OC)C(N)=O 7 REYUZOLYIOQRIG-UHFFFAOYSA-N 2143 C22H27NO2 337.463 779 3.75 -4.28 17230-88-5 46.26 0 danazol 8 " -INDIGO-08151712102D 28 32 0 0 0 0 0 0 0 0999 V2000 -0.7144 -2.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -3.2242 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0020 -2.8087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7144 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7103 -3.2242 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0020 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -4.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 -4.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -3.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4227 -2.8087 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7103 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7103 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8537 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4227 -1.9775 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8496 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5661 -4.0554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5661 -3.2242 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4227 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1352 -1.5620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8496 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8496 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1352 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5641 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -3.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7103 -2.3992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4227 -3.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 26 1 6 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 27 1 1 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 9 14 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 28 1 6 0 0 0 16 13 1 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 1 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 6 0 0 0 21 24 1 1 0 0 0 23 25 3 0 0 0 0 M END " A synthetic steroid with antigonadotropic and anti-estrogenic activities that acts as an anterior pituitary suppressant by inhibiting the pituitary output of gonadotropins. It possesses some androgenic properties. Danazol has been used in the treatment of endometriosis and some benign breast disorders. f 3 15 2 2 0 0 0 NA 3 1 InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3/t16-,17+,18+,20+,21+,22+/m1/s1 C[C@]12CC[C@H]3[C@@H](CCC4=CC5=C(C[C@]34C)C=NO5)[C@@H]1CC[C@@]2(O)C#C 25 4 POZRVZJJTULAOH-LHZXLZLDSA-N OFP 2144 C22H27NO2 337.463 161 2.51 -6.04 57574-09-1 49.33 0 amineptine " -INDIGO-08151712102D 25 27 0 0 0 0 0 0 0 0999 V2000 -1.7881 -3.5783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0741 -3.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7881 -2.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3601 -3.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0761 -2.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5022 -2.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3539 -3.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0761 -1.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3642 -2.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5022 -1.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2141 -2.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -3.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3728 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3642 -1.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3478 -2.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2034 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2141 -1.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9261 -2.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7820 -3.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3478 -1.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9261 -1.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4960 -3.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2100 -3.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9241 -3.5783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2100 -4.8161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 2 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 13 16 1 0 0 0 0 14 20 1 0 0 0 0 15 20 2 0 0 0 0 17 21 1 0 0 0 0 18 21 2 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 M END " used in treatment of neuroses with psychoasthenic, anxio-phobic & depressive manifestations; synonym S 1694 refers to HCl; structure f 12 9 1 0 0 1 8 NA 3 2 InChI=1S/C22H27NO2/c24-21(25)13-3-1-2-8-16-23-22-19-11-6-4-9-17(19)14-15-18-10-5-7-12-20(18)22/h4-7,9-12,22-23H,1-3,8,13-16H2,(H,24,25) OC(=O)CCCCCCNC1C2=CC=CC=C2CCC2=CC=CC=C12 17 ONNOFKFOZAJDHT-UHFFFAOYSA-N 2145 C22H29N2O 337.486 1160 -0.03 -7.15 258329-46-3 43.09 0 fenpiverinium " -INDIGO-08151712102D 25 27 0 0 0 0 0 0 0 0999 V2000 -0.5935 -2.5336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1207 -2.9470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5935 -1.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5492 -3.0903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3077 -2.1222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8350 -2.5336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1207 -0.7367 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3077 -0.7367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2614 -2.6769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5492 -3.9150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3077 -1.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0220 -2.5336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5492 -2.9470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9777 -3.0903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2614 -4.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0220 -0.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7383 -2.1222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5492 -2.1222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2614 -2.5336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5492 -3.7717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9777 -3.9150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7383 -1.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9777 -2.9470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2614 -4.1831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9777 -3.7717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 2 0 0 0 0 15 21 1 0 0 0 0 16 22 2 0 0 0 0 17 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 23 25 1 0 0 0 0 24 25 1 0 0 0 0 M CHG 1 13 1 M END " f 12 9 1 0 0 1 6 NA 3 1 InChI=1S/C22H28N2O/c1-24(16-9-4-10-17-24)18-15-22(21(23)25,19-11-5-2-6-12-19)20-13-7-3-8-14-20/h2-3,5-8,11-14H,4,9-10,15-18H2,1H3,(H-,23,25)/p+1 C[N+]1(CCC(C(N)=O)(C2=CC=CC=C2)C2=CC=CC=C2)CCCCC1 17 QDIYJDPBMZUZEH-UHFFFAOYSA-O 2146 C20H35NOS 337.57 2536 5.99 -5.54 54767-75-8 32.26 1 suloctidil -dil " -INDIGO-08151712102D 23 23 0 0 0 0 0 0 0 0999 V2000 -1.0700 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -2.7968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4981 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2142 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4981 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2142 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9282 -3.2101 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6422 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2142 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3562 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6422 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9282 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6422 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3562 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 M END " A peripheral vasodilator that was formerly used in the management of peripheral and cerebral vascular disorders. It is hepatotoxic and fatalities have occurred. (From Martindale, The Extra Pharmacopoeia, 30th ed, p1312) t 6 14 0 0 0 0 12 NA 2 2 InChI=1S/C20H35NOS/c1-5-6-7-8-9-10-15-21-17(4)20(22)18-11-13-19(14-12-18)23-16(2)3/h11-14,16-17,20-22H,5-10,15H2,1-4H3 CCCCCCCCNC(C)C(O)C1=CC=C(SC(C)C)C=C1 6 BFCDFTHTSVTWOG-UHFFFAOYSA-N 2147 C14H12ClN3O3S 337.78 1162 1.48 -3.52 20287-37-0 101.29 0 fenquizone " -INDIGO-08151712102D 22 24 0 0 0 0 0 0 0 0999 V2000 0.3562 -4.4587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -3.2181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -3.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.9714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -1.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 -3.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4955 -3.6316 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4955 -1.9735 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2120 -3.2181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9090 -4.3461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0840 -4.3461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 7 4 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 2 0 0 0 0 13 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 M END " t 12 1 1 0 1 1 2 NA 6 3 InChI=1S/C14H12ClN3O3S/c15-10-7-11-9(6-12(10)22(16,20)21)14(19)18-13(17-11)8-4-2-1-3-5-8/h1-7,13,17H,(H,18,19)(H2,16,20,21) NS(=O)(=O)C1=C(Cl)C=C2NC(NC(=O)C2=C1)C1=CC=CC=C1 20 DBDTUXMDTSTPQZ-UHFFFAOYSA-N 2149 C19H30O5 338.444 1416 3.42 -4.32 58186-27-9 72.83 0 idebenone " -INDIGO-08151712102D 24 24 0 0 0 0 0 0 0 0999 V2000 -3.2161 -4.0395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9310 -4.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9330 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6479 -3.2140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9330 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -3.2140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3628 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6479 -1.5630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9330 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6479 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3628 -1.5630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 M END " f 0 13 6 0 0 2 12 NA 5 1 InChI=1S/C19H30O5/c1-14-15(12-10-8-6-4-5-7-9-11-13-20)17(22)19(24-3)18(23-2)16(14)21/h20H,4-13H2,1-3H3 COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O 8 JGPMMRGNQUBGND-UHFFFAOYSA-N 2150 C20H26N4O 338.455 1588 2.67 -3.38 18016-80-3 51.37 0 lisuride -erg- " -INDIGO-08151712102D 26 29 0 0 0 0 0 0 0 0999 V2000 1.4232 -4.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -4.0484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -4.4641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7085 -3.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -5.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -2.7993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4293 -4.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -3.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -5.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -1.9740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4293 -5.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -6.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 -5.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -4.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 -6.5425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -1.9740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -5.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8546 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -3.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -3.6388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 26 1 1 0 0 0 7 4 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 6 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 2 0 0 0 0 16 18 1 0 0 0 0 16 21 2 0 0 0 0 17 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 M END " An ergot derivative that acts as an agonist at dopamine D2 receptors (DOPAMINE AGONISTS). It may also act as an antagonist at dopamine D1 receptors, and as an agonist at some serotonin receptors (SEROTONIN RECEPTOR AGONISTS). f 8 9 3 0 0 1 3 NA 5 2 InChI=1S/C20H26N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,10-11,14,18,21H,4-5,9,12H2,1-3H3,(H,22,25)/t14-,18+/m0/s1 CCN(CC)C(=O)N[C@@H]1CN(C)[C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1 22 BKRGVLQUQGGVSM-KBXCAEBGSA-N 2151 C22H30N2O 338.495 2207 3.44 -3.9 68252-19-7 36.36 0 pirmenol " -INDIGO-08151712102D 25 27 0 0 0 0 0 0 0 0999 V2000 1.0727 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -3.6235 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7872 -2.3870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4996 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 18 1 0 0 0 0 19 16 1 0 0 0 0 20 16 1 0 0 0 0 19 21 1 6 0 0 0 19 22 1 0 0 0 0 20 23 1 6 0 0 0 20 24 1 0 0 0 0 22 25 1 0 0 0 0 24 25 1 0 0 0 0 M END " an antiarrhythmic with class Ia activity t 11 11 0 0 0 0 6 NA 3 1 InChI=1S/C22H30N2O/c1-18-10-8-11-19(2)24(18)17-9-15-22(25,20-12-4-3-5-13-20)21-14-6-7-16-23-21/h3-7,12-14,16,18-19,25H,8-11,15,17H2,1-2H3/t18-,19+,22? C[C@H]1CCC[C@@H](C)N1CCCC(O)(C1=CC=CC=C1)C1=CC=CC=N1 16 APUDBKTWDCXQJA-QIDMFYOTSA-N 2152 C14H11ClN2O4S 338.76 625 0.45 -3.81 77-36-1 109.49 0 chlortalidone 81 " -INDIGO-08151712102D 22 24 0 0 0 0 0 0 0 0999 V2000 -2.4336 -0.9529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7192 -1.3654 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1317 -2.0799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3067 -0.6509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0047 -1.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2902 -1.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4243 -1.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4243 -2.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2902 -3.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0047 -2.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7192 -3.0154 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4743 -2.1191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 0.7541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 12 7 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 12 22 1 0 0 0 0 17 22 1 0 0 0 0 M END " A benzenesulfonamide-phthalimidine that tautomerizes to a BENZOPHENONES form. It is considered a thiazide-like diuretic. t 12 1 1 0 1 1 2 NA 6 3 InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21) NS(=O)(=O)C1=CC(=CC=C1Cl)C1(O)NC(=O)C2=CC=CC=C12 19 59 JIVPVXMEBJLZRO-UHFFFAOYSA-N OFP 2154 C13H15BrN4O2 339.193 398 2.16 -3 56518-41-3 96.28 0 brodimoprim -prim " -INDIGO-08151712102D 20 21 0 0 0 0 0 0 0 0999 V2000 0.3582 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -2.3869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -2.3869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.3869 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -2.3869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 11 16 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 M END " inhibits dihydrofolate reductase f 10 3 0 0 1 0 4 NA 6 2 InChI=1S/C13H15BrN4O2/c1-19-9-4-7(5-10(20-2)11(9)14)3-8-6-17-13(16)18-12(8)15/h4-6H,3H2,1-2H3,(H4,15,16,17,18) COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1Br 12 BFCRRLMMHNLSCP-UHFFFAOYSA-N 2155 C13H13N3O6S 339.32 524 -1.23 -2.15 10206-21-0 136.8 0 cefacetrile cef- " -INDIGO-08151712102D 24 25 0 0 0 0 0 0 0 0999 V2000 0.8803 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1658 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5947 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8803 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1658 -2.3869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5947 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1658 -3.2119 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6592 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3091 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5947 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 -3.2119 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8803 -3.6234 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2426 -1.8035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0236 -2.3869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3736 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7380 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0901 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4525 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7380 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8046 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0901 -2.3869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6295 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4545 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1658 -4.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 7 5 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 11 7 1 0 0 0 0 7 12 1 0 0 0 0 7 24 1 1 0 0 0 11 8 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 6 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 3 0 0 0 0 M END " A derivative of 7-aminocephalosporanic acid. f 0 6 6 1 0 4 6 NA 9 2 InChI=1S/C13H13N3O6S/c1-6(17)22-4-7-5-23-12-9(15-8(18)2-3-14)11(19)16(12)10(7)13(20)21/h9,12H,2,4-5H2,1H3,(H,15,18)(H,20,21)/t9-,12-/m1/s1 CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CC#N)C2=O)C(O)=O 16 RRYMAQUWDLIUPV-BXKDBHETSA-N 2156 C19H17NO5 339.347 1829 2.51 -3.84 78967-07-4 81.79 0 mofezolac -ac " -INDIGO-08151712102D 25 27 0 0 0 0 0 0 0 0999 V2000 -1.9796 -3.5703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6941 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2652 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4085 -3.5703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6941 -2.3338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4340 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5026 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1658 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2805 -3.5703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8189 -1.8814 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5486 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2805 -4.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9970 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5486 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2652 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9970 -4.8088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7094 -3.5703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2652 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9776 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7094 -4.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9776 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4259 -4.8088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6920 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1404 -4.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4065 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 20 2 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 M END " Cyclooxygenase 1 inhibitor; ; RN from Toxlit f 15 3 1 0 0 1 6 NA 6 1 InChI=1S/C19H17NO5/c1-23-14-7-3-12(4-8-14)18-16(11-17(21)22)25-20-19(18)13-5-9-15(24-2)10-6-13/h3-10H,11H2,1-2H3,(H,21,22) COC1=CC=C(C=C1)C1=NOC(CC(O)=O)=C1C1=CC=C(OC)C=C1 18 DJEIHHYCDCTAAH-UHFFFAOYSA-N 2157 C12H21NO8S 339.36 2706 0.04 -1.7 97240-79-4 115.54 0 topiramate 286 " -INDIGO-08151712102D 25 27 0 0 0 0 0 0 0 0999 V2000 -0.9428 0.3609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7678 0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1804 -0.3536 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7679 -1.0681 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9429 -1.0680 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5304 -0.3536 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3199 -1.6811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0735 -1.3456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9873 -0.5251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3909 -1.6811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3628 -1.3456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2766 -0.5251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1878 -1.3456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7753 -2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8985 -1.3456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2871 -2.1425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5929 0.3609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1179 0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7071 0.3609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1196 1.0754 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5321 1.7899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4052 1.4879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8341 0.6629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7679 -1.8931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9429 -1.8930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 3 9 1 0 0 0 0 4 7 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 5 10 1 0 0 0 0 6 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 3 17 1 1 0 0 0 6 18 1 6 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 4 24 1 1 0 0 0 5 25 1 6 0 0 0 M END " The precise mechanisms by which topiramate exerts its anticonvulsant and migraine prophylaxis effects are unknown; however, preclinical studies have revealed four properties that may contribute to topiramate's efficacy for epilepsy and migraine prophylaxis. Electrophysiological and biochemical evidence suggests that topiramate, at pharmacologically relevant concentrations, blocks voltage-dependent sodium channels, augments the activity of the neurotransmitter gamma-aminobutyrate at some subtypes of the GABA-A receptor, antagonizes the AMPA/kainate subtype of the glutamate receptor, and inhibits the carbonic anhydrase enzyme, particularly isozymes II and IV. f 0 12 0 0 0 0 3 NA 9 1 InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12+/m1/s1 CC1(C)O[C@@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1 17 180 KJADKKWYZYXHBB-XBWDGYHZSA-N OFP 2158 C20H21NO4 339.391 2056 3.58 -4.42 58-74-2 49.81 0 papaverine 1 -verine " -INDIGO-08151712102D 25 27 0 0 0 0 0 0 0 0999 V2000 -0.0021 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -4.8640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.6951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -5.6951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -6.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -6.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -4.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -5.6951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -4.4525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8558 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -6.1087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 -4.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 -5.6951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 14 2 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 M END " An alkaloid found in opium but not closely related to the other opium alkaloids in its structure or pharmacological actions. It is a direct-acting smooth muscle relaxant used in the treatment of impotence and as a vasodilator, especially for cerebral vasodilation. The mechanism of its pharmacological actions is not clear, but it apparently can inhibit phosphodiesterases and it may have direct actions on calcium channels. f 15 5 0 0 0 0 6 NA 5 0 InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3 COC1=C(OC)C=C(CC2=NC=CC3=CC(OC)=C(OC)C=C23)C=C1 17 1 XQYZDYMELSJDRZ-UHFFFAOYSA-N 2160 C16H25N3O5 339.392 2848 0.24 -1.99 81801-12-9 103.29 0 xamoterol -terol " -INDIGO-08151712102D 24 25 0 0 0 0 0 0 0 0999 V2000 -3.2181 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9330 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9330 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6479 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6479 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3628 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.5630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3628 -2.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5011 -1.5630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9330 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9330 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6459 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6459 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3608 -3.2140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 14 13 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 M END " A phenoxypropanolamine derivative that is a selective beta-1-adrenergic agonist. t 6 9 1 0 0 1 8 NA 8 4 InChI=1S/C16H25N3O5/c20-13-1-3-15(4-2-13)24-12-14(21)11-17-5-6-18-16(22)19-7-9-23-10-8-19/h1-4,14,17,20-21H,5-12H2,(H,18,22) OC(CNCCNC(=O)N1CCOCC1)COC1=CC=C(O)C=C1 13 DXPOSRCHIDYWHW-UHFFFAOYSA-N 2161 C25H32N4O7S 532.61 3891 138240-65-0 104.93 carbenin f NA 2162 C15H21N3O4S 339.41 2053 -0.76 -2.79 87726-17-8 104.93 0 panipenem -penem " -INDIGO-08151712102D 25 27 0 0 0 0 0 0 0 0999 V2000 -3.3430 -1.5629 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0579 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3430 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6281 -1.9747 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8026 -1.9747 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6281 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8026 -2.8002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0959 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2119 -3.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3871 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3871 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3339 -3.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3277 -1.5629 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3339 -4.0251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0488 -2.7879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2885 -2.1099 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9706 -1.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5261 -2.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6261 -2.1099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3577 -2.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3410 -1.7002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0559 -2.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3410 -0.8747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8026 -1.1492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4151 -1.1778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 1 0 0 0 4 1 1 6 0 0 0 5 4 1 0 0 0 0 4 6 1 0 0 0 0 4 25 1 1 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 24 1 6 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 16 13 1 6 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 M END " synthetic cpd; structure given in first source f 0 10 5 0 0 3 4 NA 7 3 InChI=1S/C15H21N3O4S/c1-7(19)12-10-5-11(13(15(21)22)18(10)14(12)20)23-9-3-4-17(6-9)8(2)16/h7,9-10,12,16,19H,3-6H2,1-2H3,(H,21,22)/t7-,9+,10-,12-/m1/s1 C[C@@H](O)[C@@H]1[C@H]2CC(S[C@H]3CCN(C3)C(C)=N)=C(N2C1=O)C(O)=O 16 TYMABNNERDVXID-DLYFRVTGSA-N 2163 C21H25NO3 339.435 2191 3.91 -3.68 4546-39-8 49.77 0 pipethanate " -INDIGO-08151712102D 25 27 0 0 0 0 0 0 0 0999 V2000 -0.5957 -2.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1187 -2.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5957 -1.7012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3102 -2.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5517 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1187 -3.7647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8332 -2.5262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0226 -2.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3102 -3.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5517 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2662 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8332 -4.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7391 -2.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0226 -4.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2662 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9806 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8332 -5.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7391 -3.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9806 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5476 -5.4147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2621 -5.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5476 -6.2397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9786 -5.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2621 -6.6511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9786 -6.2397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 25 1 0 0 0 0 M END " f 12 8 1 0 0 1 7 NA 4 1 InChI=1S/C21H25NO3/c23-20(25-17-16-22-14-8-3-9-15-22)21(24,18-10-4-1-5-11-18)19-12-6-2-7-13-19/h1-2,4-7,10-13,24H,3,8-9,14-17H2 OC(C(=O)OCCN1CCCCC1)(C1=CC=CC=C1)C1=CC=CC=C1 18 RZWPJFMNFATBEG-UHFFFAOYSA-N 2164 C21H25NO3 339.435 1876 2.3 -2.61 55096-26-9 52.93 0 nalmefene nal- " -INDIGO-08151712102D 27 32 0 0 0 0 0 0 0 0999 V2000 0.7272 -1.8600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3134 -2.5749 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0983 -3.2816 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0983 -1.8661 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1389 -2.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9238 -3.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3134 -3.9904 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5101 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9238 -1.8661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3114 -1.1492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5527 -3.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3376 -3.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3376 -2.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5387 -4.5598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1389 -3.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5142 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0263 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1632 -3.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1632 -2.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5384 -4.7114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7412 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5749 -4.7053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5749 -3.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5728 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1570 -1.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3134 -4.8159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7374 -1.3827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 6 0 0 0 7 3 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 27 1 6 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 2 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 26 1 1 0 0 0 8 16 1 0 0 0 0 9 13 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 12 18 2 0 0 0 0 13 19 1 0 0 0 0 15 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 23 2 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 24 25 1 0 0 0 0 M END " f 6 13 2 0 0 0 2 NA 4 2 InChI=1S/C21H25NO3/c1-12-6-7-21(24)16-10-14-4-5-15(23)18-17(14)20(21,19(12)25-18)8-9-22(16)11-13-2-3-13/h4-5,13,16,19,23-24H,1-3,6-11H2/t16-,19+,20+,21-/m1/s1 OC1=C2O[C@H]3C(=C)CC[C@@]4(O)[C@H]5CC(C=C1)=C2[C@@]34CCN5CC1CC1 26 WJBLNOPPDWQMCH-MBPVOVBZSA-N OFP 2165 C20H25N3O2 339.439 1764 1.76 -3.22 113-42-8 68.36 0 methylergometrine 17 -erg- " -INDIGO-08151712102D 26 29 0 0 0 0 0 0 0 0999 V2000 1.4227 -3.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7083 -3.2222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -3.6377 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7083 -2.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -4.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -1.9734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4289 -3.6377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -2.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -4.8844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -5.7155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7185 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -4.8844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8557 -3.6377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -5.7155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -1.1484 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8557 -4.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1392 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1392 -2.3869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -2.8127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 26 1 1 0 0 0 7 4 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 1 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 19 1 0 0 0 0 20 15 1 1 0 0 0 17 19 1 0 0 0 0 17 21 2 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 M END " A homolog of ERGONOVINE containing one more CH2 group. (Merck Index, 11th ed) f 8 9 3 0 0 1 4 NA 5 3 InChI=1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25)/t13-,14+,18-/m1/s1 CC[C@@H](CO)NC(=O)[C@H]1CN(C)[C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1 21 17 UNBRKDKAWYKMIV-QWQRMKEZSA-N OFP 2166 C22H29NO2 339.479 1573 5.21 -4.91 2338-37-6 29.54 1 levopropoxyphene " -INDIGO-08151712102D 25 26 0 0 0 0 0 0 0 0999 V2000 -3.1232 2.3350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9482 2.3350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3607 1.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9482 0.9060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1232 0.9061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7107 1.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8857 1.6205 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8857 2.4455 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2982 0.9061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1712 1.2080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8857 0.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2982 -0.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8857 -1.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0607 -1.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6482 -0.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0607 0.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4568 1.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2577 1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4568 2.4455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9722 1.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1712 2.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1712 3.6830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6002 2.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4568 4.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8857 4.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 6 1 1 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 10 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 8 21 1 0 0 0 0 21 22 1 0 0 0 0 8 23 1 1 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 M END " A propionate derivative that is used to suppress coughing. f 12 9 1 0 0 1 9 NA 3 0 InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3/t18-,22+/m0/s1 CCC(=O)O[C@](CC1=CC=CC=C1)([C@@H](C)CN(C)C)C1=CC=CC=C1 14 XLMALTXPSGQGBX-PGRDOPGGSA-N OFM 2167 C22H29NO2 339.479 844 5.21 -4.91 469-62-5 29.54 1 dextropropoxyphene 9 " -INDIGO-08151712102D 26 27 0 0 0 0 0 0 0 0999 V2000 -1.3259 2.9464 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3259 2.1214 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6114 3.3589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0404 3.3589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6114 4.1839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1030 4.5964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3259 4.5964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0404 1.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6114 1.7089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1030 2.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8175 1.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1030 2.9464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5320 2.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3259 1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7548 2.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4693 1.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4693 0.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7549 0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0404 0.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6114 0.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6114 0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1031 -0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8176 0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8175 0.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1031 1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3259 3.7714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 6 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 2 8 1 6 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 2 14 1 1 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 8 15 2 0 0 0 0 8 19 1 0 0 0 0 14 20 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 20 21 1 0 0 0 0 20 25 2 0 0 0 0 1 26 1 1 0 0 0 M END " A narcotic analgesic structurally related to METHADONE. Only the dextro-isomer has an analgesic effect; the levo-isomer appears to exert an antitussive effect. f 12 9 1 0 0 1 9 NA 3 0 InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3/t18-,22+/m1/s1 CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1 14 9 XLMALTXPSGQGBX-GCJKJVERSA-N OFM 2168 C20H23N2OS 339.48 2310 0.19 -6.81 145-54-0 20.31 0 propyromazine " -INDIGO-08151712102D 24 27 0 0 0 0 0 0 0 0999 V2000 3.0410 -1.5533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0410 -0.7283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3265 -0.3158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3265 0.5092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6120 -0.7283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8976 -0.3158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8976 0.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1831 0.9217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5314 0.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5314 -0.3158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1831 -0.7283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1831 -1.5533 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8976 -1.9658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6120 -1.5533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3265 -1.9658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3265 -2.7908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6120 -3.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8976 -2.7908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7555 -0.3158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0910 -1.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2705 0.3516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7555 1.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5401 0.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5401 -0.0609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 5 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 19 24 1 0 0 0 0 M CHG 1 19 1 M END " Spasmolytic and anticholinergic agent t 12 7 1 0 0 1 2 NA 3 0 InChI=1S/C20H23N2OS/c1-15(22(2)13-7-8-14-22)20(23)21-16-9-3-5-11-18(16)24-19-12-6-4-10-17(19)21/h3-6,9-12,15H,7-8,13-14H2,1-2H3/q+1 CC(C(=O)N1C2=CC=CC=C2SC2=C1C=CC=C2)[N+]1(C)CCCC1 22 YKNNBQKAAWCISH-UHFFFAOYSA-N 2169 C21H29N3O 339.483 926 2.58 -3.84 3737-09-5 59.22 0 disopyramide 20 -isomide " -INDIGO-08151712102D 25 26 0 0 0 0 0 0 0 0999 V2000 0.3541 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3541 -2.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -1.7134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.7134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -4.8619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4995 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4995 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 2 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 M END " A class I anti-arrhythmic agent (one that interferes directly with the depolarization of the cardiac membrane and thus serves as a membrane-stabilizing agent) with a depressant action on the heart similar to that of guanidine. It also possesses some anticholinergic and local anesthetic properties. t 11 9 1 0 0 1 8 NA 4 1 InChI=1S/C21H29N3O/c1-16(2)24(17(3)4)15-13-21(20(22)25,18-10-6-5-7-11-18)19-12-8-9-14-23-19/h5-12,14,16-17H,13,15H2,1-4H3,(H2,22,25) CC(C)N(CCC(C(N)=O)(C1=CC=CC=C1)C1=CC=CC=N1)C(C)C 13 11 UVTNFZQICZKOEM-UHFFFAOYSA-N OFP 2171 C20H25N3S 339.5 2100 3.68 -3.75 84-97-9 9.72 0 perazine " -INDIGO-08151712102D 24 27 0 0 0 0 0 0 0 0999 V2000 -1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 9 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 5 23 1 0 0 0 0 23 24 1 0 0 0 0 2 24 1 0 0 0 0 M END " A phenothiazine antipsychotic with actions and uses similar to those of CHLORPROMAZINE. Extrapyramidal symptoms may be more common than other side effects. f 12 8 0 0 0 0 4 NA 3 0 InChI=1S/C20H25N3S/c1-21-13-15-22(16-14-21)11-6-12-23-17-7-2-4-9-19(17)24-20-10-5-3-8-18(20)23/h2-5,7-10H,6,11-16H2,1H3 CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=CC=C3)CC1 20 WEYVCQFUGFRXOM-UHFFFAOYSA-N 2172 C20H37NO3 339.52 2395 5.16 -3.77 53716-44-2 49.77 1 rociverine -verine " -INDIGO-08151712102D 24 25 0 0 0 0 0 0 0 0999 V2000 2.1434 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.3870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7165 -1.9735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1414 -1.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1414 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 6 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 14 17 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 M END " f 0 19 1 0 0 1 8 NA 4 1 InChI=1S/C20H37NO3/c1-4-21(5-2)15-16(3)24-19(22)18-13-9-10-14-20(18,23)17-11-7-6-8-12-17/h16-18,23H,4-15H2,1-3H3/t16?,18-,20+/m1/s1 CCN(CC)CC(C)OC(=O)[C@H]1CCCC[C@]1(O)C1CCCCC1 10 XPYLKZZOBVLVHB-QDKIRNHSSA-N 2173 C21H45N3 339.612 3277 8.14 -4.76 141-94-6 32.5 1 hexetidine " -INDIGO-08151712102D 24 24 0 0 0 0 0 0 0 0999 V2000 1.4278 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1427 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7129 -1.1492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8576 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1427 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7129 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5725 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8576 -2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 -1.1492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2874 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4319 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0043 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1468 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8617 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1468 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5766 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8617 -2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2915 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0064 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5834 -2.9719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5834 -2.9719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 M END " A bactericidal and fungicidal antiseptic. It is used as a 0.1% mouthwash for local infections and oral hygiene. (From Martindale, The Extra Pharmacopoeia, 30th ed, p797) f 0 21 0 0 0 0 12 NA 3 1 InChI=1S/C21H45N3/c1-6-10-12-19(8-3)14-23-16-21(5,22)17-24(18-23)15-20(9-4)13-11-7-2/h19-20H,6-18,22H2,1-5H3 CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1 4 DTOUUUZOYKYHEP-UHFFFAOYSA-N 2174 C14H14ClN3O3S 339.79 1778 2.18 -3.94 85683-41-6 92.5 0 metipamide -pamide " -INDIGO-08151712102D 22 23 0 0 0 0 0 0 0 0999 V2000 -0.3582 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -4.0370 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0748 -4.4485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2007 -4.7514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6142 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -3.2120 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 14 19 2 0 0 0 0 14 20 2 0 0 0 0 15 21 1 0 0 0 0 16 22 2 0 0 0 0 17 22 1 0 0 0 0 M END " diuretic with a hypotensive effect f 12 1 1 0 1 1 4 NA 6 2 InChI=1S/C14H14ClN3O3S/c1-18(11-5-3-2-4-6-11)17-14(19)10-7-8-12(15)13(9-10)22(16,20)21/h2-9H,1H3,(H,17,19)(H2,16,20,21) CN(NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O)C1=CC=CC=C1 16 QWNNFYQUBPILCG-UHFFFAOYSA-N 2176 C16H24N2O6 340.376 2205 1.02 -2.32 33605-94-6 109.19 0 pirisudanol " -INDIGO-08151712102D 24 24 0 0 0 0 0 0 0 0999 V2000 2.1426 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8575 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7128 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8575 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5745 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7128 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1426 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5745 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2873 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7169 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -2.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5745 -4.0395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2873 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4318 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0043 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1467 -1.5629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4318 -2.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8616 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5765 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2914 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0063 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2914 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 M END " cerebral stimulant; RN given refers to parent cpd; synonym stivane refers to dimaleate; structure f 5 9 2 0 0 2 11 NA 8 2 InChI=1S/C16H24N2O6/c1-11-16(22)13(9-19)12(8-17-11)10-24-15(21)5-4-14(20)23-7-6-18(2)3/h8,19,22H,4-7,9-10H2,1-3H3 CN(C)CCOC(=O)CCC(=O)OCC1=CN=C(C)C(O)=C1CO 10 KTOAWCPDBUCJED-UHFFFAOYSA-N 2178 C19H24N4O2 340.427 2090 2.31 -4.16 100-33-4 118.2 0 pentamidine 4 " -INDIGO-08151712102D 25 26 0 0 0 0 0 0 0 0999 V2000 0.0000 -7.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -7.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 7 24 1 0 0 0 0 24 25 2 0 0 0 0 4 25 1 0 0 0 0 M END " Antiprotozoal agent effective in trypanosomiasis, leishmaniasis, and some fungal infections; used in treatment of PNEUMOCYSTIS pneumonia in HIV-infected patients. It may cause diabetes mellitus, central nervous system damage, and other toxic effects. f 12 5 2 0 0 2 10 NA 6 4 InChI=1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23) NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C=C2)C(N)=N)C=C1 14 4 XDRYMKDFEDOLFX-UHFFFAOYSA-N OFP 2179 C21H26NO3 340.442 2226 0.22 -5.85 596-50-9 46.53 0 poldine " -INDIGO-08151712102D 26 28 0 0 0 0 0 0 0 0999 V2000 1.0256 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3112 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 -2.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4033 -2.3869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3112 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4565 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3112 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1177 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4565 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1689 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3112 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8322 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1689 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4852 -1.8813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1003 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7708 -1.4698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9581 -1.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1689 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9315 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1177 -2.7994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 17 12 1 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 24 25 1 0 0 0 0 17 26 1 0 0 0 0 M CHG 1 20 1 M END " major descriptor (66-86); on-line search BENZILATES (66-86); INDEX MEDICUS search POLDINE (66-86); RN given refers to parent cpd t 12 8 1 0 0 1 6 NA 4 1 InChI=1S/C21H26NO3/c1-22(2)15-9-14-19(22)16-25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,24H,9,14-16H2,1-2H3/q+1 C[N+]1(C)CCCC1COC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1 18 CQRKVVAGMJJJSR-UHFFFAOYSA-N 2180 C21H26NO3 340.442 2062 -1.86 -5.8 5634-41-3 46.53 0 parapenzolate " -INDIGO-08151712102D 25 27 0 0 0 0 0 0 0 0999 V2000 -0.5937 -2.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1208 -2.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5937 -1.7012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3081 -2.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5517 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1208 -3.7647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8352 -2.5262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0226 -2.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3081 -3.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5517 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2641 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8352 -4.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7370 -2.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0226 -4.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2641 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9806 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8352 -5.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5517 -3.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7370 -3.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9806 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5517 -5.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2641 -4.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2641 -5.0012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9786 -5.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2641 -5.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 21 23 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 M CHG 1 23 1 M END " f 12 8 1 0 0 1 5 NA 4 1 InChI=1S/C21H26NO3/c1-22(2)15-13-19(14-16-22)25-20(23)21(24,17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19,24H,13-16H2,1-2H3/q+1 C[N+]1(C)CCC(CC1)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1 18 DMXLLYHBWUOZCZ-UHFFFAOYSA-N 2181 C21H26NO3 340.442 1736 0.57 -6.45 5818-17-7 35.53 0 methanthelinium " -INDIGO-08151712102D 25 27 0 0 0 0 0 0 0 0999 V2000 0.7165 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8557 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8557 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 14 1 0 0 0 0 11 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 15 22 2 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 23 2 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 M CHG 1 13 1 M END " an anticholinergic agent used as an adjunctive therapy in peptic ulcer f 12 8 1 0 0 1 7 NA 4 0 InChI=1S/C21H26NO3/c1-4-22(3,5-2)14-15-24-21(23)20-16-10-6-8-12-18(16)25-19-13-9-7-11-17(19)20/h6-13,20H,4-5,14-15H2,1-3H3/q+1 CC[N+](C)(CC)CCOC(=O)C1C2=CC=CC=C2OC2=C1C=CC=C2 18 GZHFODJQISUKAY-UHFFFAOYSA-N OFM 2182 C21H26NO3 340.442 1689 0.16 -5.78 25990-43-6 46.53 0 mepenzolate " -INDIGO-08151712102D 25 27 0 0 0 0 0 0 0 0999 V2000 -0.5937 -2.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1208 -2.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5937 -1.7012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3081 -2.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5517 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1208 -3.7647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8352 -2.5262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0226 -2.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3081 -3.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5517 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2642 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8352 -4.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7371 -2.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0226 -4.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2642 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9807 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5517 -3.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8352 -5.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7371 -3.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9807 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2642 -4.1762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5517 -5.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9786 -3.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2642 -3.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2642 -5.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 22 25 1 0 0 0 0 M CHG 1 21 1 M END " anticholinergic, antispasmodic agent; RN given refers to parent cpd; structure f 12 8 1 0 0 1 5 NA 4 1 InChI=1S/C21H26NO3/c1-22(2)15-9-14-19(16-22)25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,24H,9,14-16H2,1-2H3/q+1 C[N+]1(C)CCCC(C1)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1 18 GKNPSSNBBWDAGH-UHFFFAOYSA-N OFM 2184 C22H28O3 340.463 1963 3.93 -4.8 51-98-9 43.37 0 norethindrone acetate 110 " -INDIGO-08151712102D 29 32 0 0 1 0 0 0 0 0999 V2000 13.5237 -3.4699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2363 -3.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5237 -4.2952 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.9510 -3.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2363 -2.2331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2363 -3.8836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8090 -4.7108 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.2363 -4.7108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9510 -4.2952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8090 -3.8856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8090 -5.5443 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0964 -4.2952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2363 -5.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0964 -5.9600 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3838 -4.7108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3838 -5.5443 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.0964 -6.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6712 -5.9600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.3838 -7.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6712 -6.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9586 -5.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9586 -7.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2460 -5.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2460 -6.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5313 -7.2029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0964 -5.1347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3838 -6.3695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8090 -6.3695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6712 -5.1347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 1 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 6 0 0 0 7 3 1 0 0 0 0 3 8 1 0 0 0 0 6 9 3 0 0 0 0 7 10 1 1 0 0 0 11 7 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 28 1 6 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 26 1 1 0 0 0 16 15 1 0 0 0 0 16 18 1 0 0 0 0 16 27 1 6 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 29 1 1 0 0 0 19 20 1 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 M END " Acetate ester of norethindrone that is used as a long-term contraceptive (CONTRACEPTIVE AGENTS). f 0 16 4 2 0 2 2 NA 3 0 InChI=1S/C22H28O3/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3/h1,13,17-20H,5-12H2,2-3H3/t17-,18+,19+,20-,21-,22-/m0/s1 CC(=O)O[C@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C)C#C 24 86 IMONTRJLAWHYGT-ZCPXKWAGSA-N OFP 2185 C22H28O3 340.463 478 2.91 -4.91 976-71-6 43.37 0 canrenone -renone " -INDIGO-08151712102D 28 32 0 0 0 0 0 0 0 0999 V2000 1.0932 -2.2744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3163 -3.1055 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0287 -2.6899 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3163 -3.9387 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6039 -2.6899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7411 -3.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7022 -2.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3839 -2.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7411 -3.9387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6039 -4.3543 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1105 -3.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4668 -1.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6418 -1.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 -3.9387 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6039 -5.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9622 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8229 -4.3543 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1105 -5.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8229 -3.5293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8229 -5.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5353 -3.9387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5353 -5.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2478 -4.3543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2478 -5.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9622 -5.5969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3163 -4.7637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6039 -3.5293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 -4.7637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 1 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 10 4 1 0 0 0 0 4 26 1 6 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 14 10 1 0 0 0 0 10 15 1 0 0 0 0 10 27 1 1 0 0 0 14 11 1 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 14 17 1 0 0 0 0 14 28 1 6 0 0 0 15 18 2 0 0 0 0 17 19 1 1 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 18 20 1 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 M END " A synthetic pregnadiene compound with anti-aldosterone activity. f 0 16 6 0 0 2 0 NA 3 0 InChI=1S/C22H28O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h3-4,13,16-18H,5-12H2,1-2H3/t16-,17+,18+,20+,21+,22-/m1/s1 C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@]21CCC(=O)O1 27 UJVLDDZCTMKXJK-WNHSNXHDSA-N 2186 C21H28N2O2 340.467 3740 3.8 -3.25 522-60-1 45.59 0 ethylhydrocupreine " -INDIGO-08151712102D 26 29 0 0 0 0 0 0 0 0999 V2000 0.3563 -3.2252 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3584 -3.6368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 -2.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0710 -3.6368 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3563 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7836 -3.2211 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0 1.0710 -4.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 -2.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -3.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0211 -3.8456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7836 -4.8838 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0689 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 -0.7372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7815 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -4.4682 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4867 -4.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7815 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -2.3959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2108 -4.8818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9255 -4.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9275 -2.3959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0710 -2.8115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 6 0 0 0 1 3 1 0 0 0 0 4 1 1 1 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 7 4 1 0 0 0 0 4 8 1 0 0 0 0 4 26 1 6 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 6 0 0 0 7 13 1 0 0 0 0 14 8 1 6 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 16 2 0 0 0 0 18 12 1 0 0 0 0 13 19 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 6 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 M END " f 9 12 0 0 0 0 5 NA 4 1 InChI=1S/C21H28N2O2/c1-3-14-13-23-10-8-15(14)11-20(23)21(24)17-7-9-22-19-6-5-16(25-4-2)12-18(17)19/h5-7,9,12,14-15,20-21,24H,3-4,8,10-11,13H2,1-2H3/t14-,15-,20-,21+/m0/s1 CCOC1=CC=C2N=CC=C([C@@H](O)[C@@H]3C[C@@H]4CC[N@]3C[C@@H]4CC)C2=C1 20 SUWZHLCNFQWNPE-LATRNWQMSA-N 2187 C20H28N4O 340.471 2601 2.78 -3.59 37686-84-3 51.37 0 terguride -erg- " -INDIGO-08151712102D 27 30 0 0 0 0 0 0 0 0999 V2000 1.4232 -4.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -4.0483 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -4.4640 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7085 -3.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -4.0483 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0041 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -2.7992 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4293 -4.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -3.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -5.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -1.9740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4293 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 -4.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -6.5424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 -5.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8565 -4.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 -6.5424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -1.9740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8565 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8545 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -3.2128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -4.8735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -3.6388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 3 27 1 1 0 0 0 7 4 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 26 1 6 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 6 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 2 0 0 0 0 16 18 1 0 0 0 0 16 21 1 0 0 0 0 17 21 2 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 M END " pronounced antifertility agent in rats; lactation suppressor in other species; serotonin antagonist; RN given refers to parent cpd; structure f 8 11 1 0 0 1 3 NA 5 2 InChI=1S/C20H28N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,11,14,16,18,21H,4-5,9-10,12H2,1-3H3,(H,22,25)/t14-,16+,18+/m0/s1 CCN(CC)C(=O)N[C@H]1C[C@H]2[C@@H](CC3=CNC4=C3C2=CC=C4)N(C)C1 21 JOAHPSVPXZTVEP-YXJHDRRASA-N 2188 C20H24N2OS 340.49 2298 4.91 -4.69 362-29-8 23.55 0 propiomazine " -INDIGO-08151712102D 24 26 0 0 0 0 0 0 0 0999 V2000 5.3585 -4.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6441 -4.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 -4.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 -5.5687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 -4.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -4.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -4.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -3.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -3.0937 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -2.2687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 -1.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 -2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 -3.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6441 -1.8562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6441 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3585 -2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -3.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 -3.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 17 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 16 23 1 0 0 0 0 8 23 1 0 0 0 0 23 24 2 0 0 0 0 5 24 1 0 0 0 0 M END " t 12 7 1 0 0 1 5 NA 3 0 InChI=1S/C20H24N2OS/c1-5-18(23)15-10-11-20-17(12-15)22(13-14(2)21(3)4)16-8-6-7-9-19(16)24-20/h6-12,14H,5,13H2,1-4H3 CCC(=O)C1=CC=C2SC3=CC=CC=C3N(CC(C)N(C)C)C2=C1 17 UVOIBTBFPOZKGP-UHFFFAOYSA-N OFM 2189 C20H24N2OS 340.49 1616 5.19 -5.03 479-50-5 32.34 1 lucanthone " -INDIGO-08151712102D 24 26 0 0 0 0 0 0 0 0999 V2000 0.0000 -4.0370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -4.4485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -1.5620 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 14 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 16 19 1 0 0 0 0 16 21 2 0 0 0 0 19 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 24 2 0 0 0 0 M END " One of the SCHISTOSOMICIDES, it has been replaced largely by HYCANTHONE and more recently PRAZIQUANTEL. (From Martindale The Extrapharmacopoeia, 30th ed., p46) f 12 7 1 0 0 1 6 NA 3 1 InChI=1S/C20H24N2OS/c1-4-22(5-2)13-12-21-16-11-10-14(3)20-18(16)19(23)15-8-6-7-9-17(15)24-20/h6-11,21H,4-5,12-13H2,1-3H3 CCN(CC)CCNC1=CC=C(C)C2=C1C(=O)C1=CC=CC=C1S2 17 FBQPGGIHOFZRGH-UHFFFAOYSA-N 2190 C23H32O2 340.507 1657 4.38 -4.93 977-79-7 34.14 0 medrogestone -gest- " -INDIGO-08151712102D 28 31 0 0 0 0 0 0 0 0999 V2000 1.4248 -1.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -2.3890 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4248 -3.2222 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1372 -1.9735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7124 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -3.6378 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8497 -3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8497 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2222 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7124 -4.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -3.6378 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -4.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -2.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -4.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.7095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -4.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -3.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -4.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8537 -4.8804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -2.8128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -4.0472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 28 1 6 0 0 0 4 8 1 1 0 0 0 4 9 1 6 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 12 6 1 0 0 0 0 6 13 1 0 0 0 0 6 26 1 1 0 0 0 7 10 1 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 12 11 1 0 0 0 0 12 16 1 0 0 0 0 12 27 1 6 0 0 0 13 17 2 0 0 0 0 16 18 1 1 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 19 22 2 0 0 0 0 20 23 1 0 0 0 0 22 24 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 M END " 6,17-Dimethylpregna-4,6-diene-3,20-dione. A synthetic progestational hormone with actions similar to those of progesterone. It is used in the treatment of menstrual irregularities and has also been employed in the treatment of prostatic hypertrophy and endometrial carcinoma. f 0 17 6 0 0 2 1 NA 2 0 InChI=1S/C23H32O2/c1-14-12-17-18(21(3)9-6-16(25)13-20(14)21)7-11-23(5)19(17)8-10-22(23,4)15(2)24/h12-13,17-19H,6-11H2,1-5H3/t17-,18+,19+,21-,22-,23+/m1/s1 CC(=O)[C@@]1(C)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 22 HCFSGRMEEXUOSS-JXEXPEPMSA-N 2191 C23H32O2 340.507 904 4.16 -5.28 79-64-1 37.3 0 dimethisterone -gest- " -INDIGO-08151712102D 28 31 0 0 0 0 0 0 0 0999 V2000 0.7104 -1.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -1.9776 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7104 -2.8087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4228 -1.5620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0021 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -3.2243 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1352 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1352 -1.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0021 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -3.2243 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7145 -4.4710 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5662 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -2.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -4.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8517 -3.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8517 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5662 -4.4690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -2.3993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -3.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 28 1 6 0 0 0 4 8 1 6 0 0 0 4 9 1 1 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 12 6 1 0 0 0 0 6 13 1 0 0 0 0 6 26 1 1 0 0 0 7 10 1 0 0 0 0 8 14 3 0 0 0 0 12 11 1 0 0 0 0 15 12 1 0 0 0 0 12 27 1 6 0 0 0 16 13 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 1 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 19 1 0 0 0 0 16 21 1 6 0 0 0 19 22 2 0 0 0 0 20 23 1 0 0 0 0 22 24 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 M END " A synthetic progestational hormone without significant estrogenic or androgenic properties. It was formerly used as the progestational component in SEQUENTIAL ORAL CONTRACEPTIVE AGENTS . f 0 18 3 2 0 1 1 NA 2 1 InChI=1S/C23H32O2/c1-5-9-23(25)12-8-19-17-13-15(2)20-14-16(24)6-10-21(20,3)18(17)7-11-22(19,23)4/h14-15,17-19,25H,6-8,10-13H2,1-4H3/t15-,17+,18-,19-,21+,22-,23-/m0/s1 CC#C[C@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 22 LVHOURKCKUYIGK-RGUJTQARSA-N 2192 C18H30NO3S 340.5 2093 -0.04 -5.37 22064-27-3 46.53 0 penthienate " -INDIGO-08151712102D 23 24 0 0 0 0 0 0 0 0999 V2000 1.3593 -2.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1597 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3593 -1.8424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0738 -3.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6448 -3.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5548 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1597 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3112 -3.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7575 -2.5733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3767 -3.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0082 -2.5733 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2692 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1424 -3.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4106 -3.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4545 -3.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6919 -3.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9837 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6981 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4065 -2.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6981 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4126 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4065 -3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4126 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 15 16 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 M CHG 1 18 1 M END " t 4 13 1 0 0 1 9 NA 4 1 InChI=1S/C18H30NO3S/c1-4-19(3,5-2)12-13-22-17(20)18(21,15-9-6-7-10-15)16-11-8-14-23-16/h8,11,14-15,21H,4-7,9-10,12-13H2,1-3H3/q+1 CC[N+](C)(CC)CCOC(=O)C(O)(C1CCCC1)C1=CC=CS1 11 NEMLPWNINZELKP-UHFFFAOYSA-N 2193 C22H44O2 340.592 3855 10.39 -7.05 112-85-6 37.3 1 docosanoic acid " -INDIGO-08151712102D 24 23 0 0 0 0 0 0 0 0999 V2000 -2.1468 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4319 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8617 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5766 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2915 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7129 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0064 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7213 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4362 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1512 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5745 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8661 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1512 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2895 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0044 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7193 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4342 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1491 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8640 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 M END " f 0 21 1 0 0 1 20 NA 2 1 InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24) CCCCCCCCCCCCCCCCCCCCCC(O)=O 1 UKMSUNONTOPOIO-UHFFFAOYSA-N 2194 C18H19N3O4 341.367 4003 2.82 -3.43 16398-39-3 78.6 0 nitroxazepine -zepine " -INDIGO-08151712102D 25 27 0 0 0 0 0 0 0 0999 V2000 0.9186 -1.0066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6326 -1.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2046 -1.4199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3467 -1.0066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5012 -2.1912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6261 -1.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0607 -1.4199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5012 -3.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2132 -1.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0884 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9227 -2.1912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7747 -1.0066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0607 -2.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2107 -3.4371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2132 -3.4371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9252 -2.1912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9227 -3.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6347 -1.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9252 -3.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6347 -3.4371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3487 -2.1912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3487 -3.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0627 -1.7799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0627 -0.9554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7767 -2.1912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 2 0 0 0 0 11 17 1 0 0 0 0 11 18 2 0 0 0 0 14 17 1 0 0 0 0 15 19 2 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 M CHG 2 23 1 25 -1 M END " has pronounced sedative properties, but otherwise resembles imipramine; minor descriptor (77-84); on-line & Index Medicus search DIBENZOXAZEPINES (77-84); RN given refers to mono-HCl f 12 5 1 0 0 1 5 NA 7 0 InChI=1S/C18H19N3O4/c1-19(2)10-5-11-20-15-6-3-4-7-17(15)25-16-9-8-13(21(23)24)12-14(16)18(20)22/h3-4,6-9,12H,5,10-11H2,1-2H3 CN(C)CCCN1C2=C(OC3=CC=C(C=C3C1=O)[N+]([O-])=O)C=CC=C2 19 CGYWLLGTCBIGSR-UHFFFAOYSA-N 2195 C20H23NO4 341.407 3144 2.14 -3.28 466-90-0 48 0 thebacon " -INDIGO-08151712102D 28 32 0 0 0 0 0 0 0 0999 V2000 2.0138 -4.4116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7303 -3.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2974 -3.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4467 -4.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7303 -3.1696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4701 -3.9969 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7100 -3.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0554 -3.2887 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3859 -4.5676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2974 -2.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7719 -3.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4701 -2.5784 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3551 -2.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1845 -3.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1845 -2.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0554 -1.8701 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3592 -1.1516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0118 -3.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7719 -1.8701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0118 -2.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4680 -1.1516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7282 -4.4116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4265 -3.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1845 -0.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4467 -3.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8827 -1.8640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4701 -4.8242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8950 -1.3857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 6 3 1 0 0 0 0 3 7 2 0 0 0 0 8 6 1 0 0 0 0 6 9 1 0 0 0 0 6 27 1 1 0 0 0 7 10 1 0 0 0 0 8 11 1 6 0 0 0 12 8 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 12 10 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 26 1 1 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 2 0 0 0 0 16 19 1 0 0 0 0 16 21 1 0 0 0 0 16 28 1 6 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 23 2 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 M END " f 6 11 3 0 0 1 3 NA 5 0 InChI=1S/C20H23NO4/c1-11(22)24-16-7-5-13-14-10-12-4-6-15(23-3)18-17(12)20(13,19(16)25-18)8-9-21(14)2/h4,6-7,13-14,19H,5,8-10H2,1-3H3/t13-,14+,19-,20-/m0/s1 COC1=CC=C2C[C@@H]3[C@@H]4CC=C(OC(C)=O)[C@@H]5OC1=C2[C@]45CCN3C 24 RRJQTGHQFYTZOW-ILWKUFEGSA-N 2196 C20H23NO4 341.407 1765 0.36 -2.05 16590-41-3 70 0 naltrexone 34 nal- " -INDIGO-08151712102D 27 32 0 0 0 0 0 0 0 0999 V2000 0.7272 -1.8600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3134 -2.5749 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0983 -3.2816 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0983 -1.8661 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1389 -2.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9238 -3.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3134 -3.9904 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5101 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9238 -1.8661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3114 -1.1492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5527 -3.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3376 -3.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3376 -2.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5387 -4.5598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1389 -3.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5142 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0263 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1632 -3.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1632 -2.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5384 -4.7114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7412 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5749 -4.7053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5749 -3.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5728 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1570 -1.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3134 -4.8159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7374 -1.3827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 6 0 0 0 7 3 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 27 1 6 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 2 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 26 1 1 0 0 0 8 16 1 0 0 0 0 9 13 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 12 18 2 0 0 0 0 13 19 1 0 0 0 0 15 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 23 2 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 24 25 1 0 0 0 0 M END " Derivative of noroxymorphone that is the N-cyclopropylmethyl congener of NALOXONE. It is a narcotic antagonist that is effective orally, longer lasting and more potent than naloxone, and has been proposed for the treatment of heroin addiction. The FDA has approved naltrexone for the treatment of alcohol dependence. f 6 13 1 0 0 1 2 NA 5 2 InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1 OC1=C2O[C@H]3C(=O)CC[C@@]4(O)[C@H]5CC(C=C1)=C2[C@@]34CCN5CC1CC1 26 29 DQCKKXVULJGBQN-XFWGSAIBSA-N OFP 2198 C18H23N5O2 341.415 1149 1.9 -2.66 3736-08-1 70.47 0 fenetylline " -INDIGO-08151712102D 25 27 0 0 0 0 0 0 0 0999 V2000 0.0000 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2887 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5743 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2887 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5743 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 7 4 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 11 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 18 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 M END " t 9 7 2 0 0 2 6 NA 7 1 InChI=1S/C18H23N5O2/c1-13(11-14-7-5-4-6-8-14)19-9-10-23-12-20-16-15(23)17(24)22(3)18(25)21(16)2/h4-8,12-13,19H,9-11H2,1-3H3 CC(CC1=CC=CC=C1)NCCN1C=NC2=C1C(=O)N(C)C(=O)N2C 18 NMCHYWGKBADVMK-UHFFFAOYSA-N 2199 C15H23N3O4S 341.43 2537 1.15 -2.8 15676-16-1 101.73 0 sulpiride -pride " -INDIGO-08151712102D 23 24 0 0 0 0 0 0 0 0999 V2000 -0.0471 -2.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7616 -2.4791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -1.2406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -2.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4760 -2.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -3.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3839 -2.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1905 -2.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -3.7156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3839 -3.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0963 -2.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8435 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4587 -3.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7616 -3.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0963 -3.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8108 -2.0656 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8435 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5273 -2.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2898 -3.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5252 -2.4791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2243 -1.3511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3993 -1.3511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1291 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 8 5 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 16 22 2 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 M END " A dopamine D2-receptor antagonist. It has been used therapeutically as an antidepressant, antipsychotic, and as a digestive aid. (From Merck Index, 11th ed) t 6 8 1 0 0 1 6 NA 7 2 InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21) CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O 14 BGRJTUBHPOOWDU-UHFFFAOYSA-N 2200 C15H23N3O4S 341.43 1577 1.15 -2.8 23672-07-3 101.73 0 levosulpiride -pride " -INDIGO-08151712102D 23 24 0 0 0 0 0 0 0 0999 V2000 -0.0471 -2.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7616 -2.4791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -1.2406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -2.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4760 -2.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -3.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3839 -2.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1905 -2.4791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0471 -3.7156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3839 -3.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0963 -2.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8435 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4587 -3.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7616 -3.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0963 -3.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8108 -2.0656 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8435 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5273 -2.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2898 -3.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5252 -2.4791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2243 -1.3511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3993 -1.3511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1291 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 5 1 6 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 16 22 2 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 M END " f 6 8 1 0 0 1 6 NA 7 2 InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)/t11-/m0/s1 CCN1CCC[C@H]1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O 14 BGRJTUBHPOOWDU-NSHDSACASA-N 2201 C15H23N3O4S 341.43 632 -0.82 -2.26 3485-14-1 112.73 0 cyclacillin -cillin " -INDIGO-08151712102D 24 26 0 0 0 0 0 0 0 0999 V2000 2.9049 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6194 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9049 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1905 -3.2120 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7759 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1905 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7759 -2.3870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0491 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4821 -1.9735 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0491 -2.3870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6326 -3.7954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7636 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1925 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1925 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1925 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9070 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9070 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6214 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6214 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7759 -1.5620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4040 -1.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9874 -2.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 1 1 6 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 7 5 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 9 1 0 0 0 0 10 7 1 0 0 0 0 7 22 1 6 0 0 0 10 8 1 0 0 0 0 8 11 2 0 0 0 0 10 12 1 1 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 21 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 M END " A cyclohexylamido analog of PENICILLANIC ACID. f 0 12 3 0 0 3 3 NA 7 3 InChI=1S/C15H23N3O4S/c1-14(2)9(12(20)21)18-10(19)8(11(18)23-14)17-13(22)15(16)6-4-3-5-7-15/h8-9,11H,3-7,16H2,1-2H3,(H,17,22)(H,20,21)/t8-,9+,11-/m1/s1 CC1(C)S[C@@H]2[C@H](NC(=O)C3(N)CCCCC3)C(=O)N2[C@H]1C(O)=O 16 HGBLNBBNRORJKI-WCABBAIRSA-N OFM 2202 C21H27NO3 341.451 2291 3.64 -4.65 54063-53-5 58.56 0 propafenone 59 -afenone " -INDIGO-08151712102D 25 26 0 0 0 0 0 0 0 0999 V2000 -0.0020 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0011 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0011 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0011 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 M END " An antiarrhythmia agent that is particularly effective in ventricular arrhythmias. It also has weak beta-blocking activity. t 12 8 1 0 0 1 11 NA 4 2 InChI=1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3 CCCNCC(O)COC1=C(C=CC=C1)C(=O)CCC1=CC=CC=C1 13 26 JWHAUXFOSRPERK-UHFFFAOYSA-N OFP 2203 C21H24ClNO 341.88 3715 4.23 -5.77 5627-46-3 12.47 0 clobenztropine -trop- " -INDIGO-08151712102D 26 29 0 0 0 0 0 0 0 0999 V2000 -4.5375 1.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7125 1.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3000 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7125 -0.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5375 -0.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9500 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7750 0.6188 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 -0.0957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 1.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 2.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 2.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 1.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 2.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 2.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.0957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8102 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8250 -0.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -0.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6187 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2375 -0.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8323 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8323 -0.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 13 10 1 0 0 0 0 10 14 2 0 0 0 0 11 12 1 0 0 0 0 11 15 2 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 9 19 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 16 22 1 0 0 0 0 21 23 1 6 0 0 0 17 24 1 6 0 0 0 23 24 1 0 0 0 0 21 25 1 1 0 0 0 17 26 1 1 0 0 0 M END " f 12 9 0 0 1 0 4 NA 2 0 InChI=1S/C21H24ClNO/c1-23-18-11-12-19(23)14-20(13-18)24-21(15-5-3-2-4-6-15)16-7-9-17(22)10-8-16/h2-10,18-21H,11-14H2,1H3/t18-,19+,20?,21? CN1[C@H]2CC[C@@H]1CC(C2)OC(C1=CC=CC=C1)C1=CC=C(Cl)C=C1 21 OCAXFDULERPAJM-WHSGIHJSSA-N 2205 C12H22I2O11(C6H9NO)n 3974 121602-88-8 kt-136 f NA 2206 C12H22O11 342.297 1628 -4.4 0.23 69-79-4 189.53 2 maltose " -INDIGO-08151712102D 23 24 0 0 0 0 0 0 0 0999 V2000 -2.1803 -3.2337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0053 -3.2337 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4179 -3.9482 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0054 -4.6627 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1804 -4.6627 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7679 -3.9482 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9429 -3.9482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1179 -3.9482 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1197 -3.2337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2947 -3.2337 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2946 -4.6627 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1196 -4.6627 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5321 -3.9482 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4179 -2.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2429 -3.9482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4179 -5.3772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0054 -1.8048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7679 -5.3772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1179 -2.5192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2946 -1.8048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -3.9482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5321 -5.3771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1179 -5.3772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 6 0 0 0 8 7 1 6 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 9 13 1 0 0 0 0 10 8 1 0 0 0 0 8 11 1 0 0 0 0 2 14 1 1 0 0 0 3 15 1 6 0 0 0 4 16 1 1 0 0 0 14 17 1 0 0 0 0 5 18 1 6 0 0 0 10 19 1 1 0 0 0 19 20 1 0 0 0 0 13 21 1 1 0 0 0 12 22 1 6 0 0 0 11 23 1 1 0 0 0 M END " A dextrodisaccharide from malt and starch. It is used as a sweetening agent and fermentable intermediate in brewing. (Grant & Hackh's Chemical Dictionary, 5th ed) f 0 12 0 0 0 0 4 NA 11 8 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O 8 GUBGYTABKSRVRQ-QUYVBRFLSA-N 2223 C13H12O7S2 344.35 2542 0.66 -3.11 57775-26-5 117.97 0 sultosilic acid " -INDIGO-08151712102D 22 23 0 0 0 0 0 0 0 0999 V2000 0.3562 -3.9263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -3.5128 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -3.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7697 -2.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 -2.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.9263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -2.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -3.9263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -4.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -3.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -2.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -5.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.9263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -1.4514 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2006 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6121 -1.4514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.0379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -2.2764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -5.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 11 16 2 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 M END " f 12 1 0 0 0 0 4 NA 7 2 InChI=1S/C13H12O7S2/c1-9-2-5-11(6-3-9)22(18,19)20-10-4-7-12(14)13(8-10)21(15,16)17/h2-8,14H,1H3,(H,15,16,17) CC1=CC=C(C=C1)S(=O)(=O)OC1=CC(=C(O)C=C1)S(O)(=O)=O 17 SVXZTCUBEFUKRQ-UHFFFAOYSA-N 2207 C12H22O11 342.297 1536 -3.59 0.36 4618-18-2 189.53 2 lactulose 32 " -INDIGO-08151712102D 23 24 0 0 1 0 0 0 0 0999 V2000 -0.8767 -5.4871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5411 -4.7334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2793 -4.6472 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6149 -3.8935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4354 -3.8073 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7709 -3.0536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9203 -4.4747 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7408 -4.3885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5847 -5.2284 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0697 -5.8959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7643 -5.3146 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4287 -6.0683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 -2.9674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0239 -3.0536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4610 -2.3862 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2061 -1.6016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8735 -1.1166 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3215 -0.5035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4256 -0.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1706 0.2811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5410 -1.6016 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3256 -1.3466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2860 -2.3862 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 1 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 1 0 0 0 5 7 1 0 0 0 0 7 8 1 6 0 0 0 7 9 1 0 0 0 0 9 10 1 1 0 0 0 9 11 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 1 0 0 0 13 14 1 0 0 0 0 15 14 1 1 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 1 0 0 0 17 19 1 6 0 0 0 19 20 1 0 0 0 0 17 21 1 0 0 0 0 21 22 1 1 0 0 0 21 23 1 0 0 0 0 15 23 1 0 0 0 0 23 6 1 1 0 0 0 M END " A synthetic disaccharide used in the treatment of constipation and hepatic encephalopathy. It has also been used in the diagnosis of gastrointestinal disorders. (From Martindale, The Extra Pharmacopoeia, 30th ed, p887) f 0 12 0 0 0 0 5 NA 11 8 InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9+,10+,11+,12-/m1/s1 OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 8 27 JCQLYHFGKNRPGE-RUKGUBFJSA-N OFP 2208 C12H22O11 342.297 1535 -4.4 0.23 63-42-3 189.53 2 lactose " -INDIGO-08151712102D 23 24 0 0 1 0 0 0 0 0999 V2000 2.0358 -1.9619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3213 -2.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3213 -3.1994 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6069 -3.6119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6069 -4.4369 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1076 -4.8494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3213 -4.8494 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3213 -5.6744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0358 -4.4369 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7503 -4.8494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0358 -3.6119 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7503 -3.1994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8221 -6.0869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5365 -5.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5365 -4.8494 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2510 -4.4369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2510 -3.6119 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9655 -3.1994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5365 -3.1994 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5365 -2.3744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8221 -3.6119 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1076 -3.1994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8221 -4.4369 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 6 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 6 0 0 0 5 7 1 0 0 0 0 7 8 1 1 0 0 0 7 9 1 0 0 0 0 9 10 1 6 0 0 0 9 11 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 6 0 0 0 13 14 1 0 0 0 0 15 14 1 1 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 6 0 0 0 17 19 1 0 0 0 0 19 20 1 6 0 0 0 19 21 1 0 0 0 0 21 22 1 1 0 0 0 21 23 1 0 0 0 0 15 23 1 0 0 0 0 23 6 1 6 0 0 0 M END " A disaccharide of GLUCOSE and GALACTOSE in human and cow milk. It is used in pharmacy for tablets, in medicine as a nutrient, and in industry. f 0 12 0 0 0 0 4 NA 11 8 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11+,12+/m1/s1 OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O 8 GUBGYTABKSRVRQ-XLOQQCSPSA-N 2210 C22H30O3 342.479 3546 5.23 -5.46 22733-60-4 38.69 1 siccanin " -INDIGO-08151712102D 28 32 0 0 0 0 0 0 0 0999 V2000 0.3562 -4.0574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.2324 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3562 -2.3992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3562 -3.6480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -3.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -1.9837 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3562 -1.9837 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0686 -3.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 -3.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 -2.3992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3562 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -2.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 -3.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4934 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4955 -3.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2079 -2.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4934 -2.9786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4934 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 -1.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4955 -2.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2099 -3.6439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.5742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 -1.5742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.8087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 26 1 1 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 10 6 1 0 0 0 0 6 11 1 1 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 28 1 1 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 10 9 1 0 0 0 0 10 16 1 0 0 0 0 10 27 1 1 0 0 0 11 13 1 0 0 0 0 12 17 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 M END " f 6 16 0 0 0 0 0 NA 3 1 InChI=1S/C22H30O3/c1-13-10-14(23)17-15(11-13)25-21(4)9-6-16-20(2,3)7-5-8-22(16)12-24-18(17)19(21)22/h10-11,16,18-19,23H,5-9,12H2,1-4H3/t16-,18-,19-,21-,22-/m0/s1 CC1=CC(O)=C2[C@@H]3OC[C@@]45CCCC(C)(C)[C@@H]4CC[C@](C)(OC2=C1)[C@H]35 23 UGGAILYEBCSZIV-ITJSPEIASA-N 2211 C24H32O4 384.516 1667 3.77 -5.06 595-33-5 60.44 0 megestrol acetate 33 -gest- " -INDIGO-08151712102D 31 34 0 0 0 0 0 0 0 0999 V2000 1.4248 -1.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -2.3890 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4248 -3.2222 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1372 -1.9735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7124 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -3.6378 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8497 -3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8497 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2222 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7124 -4.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -3.6378 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -4.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -2.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -4.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.7095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -4.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -3.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -4.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8537 -4.8804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -2.8128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -4.0472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5662 -1.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2806 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5662 -2.7995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 28 1 6 0 0 0 4 8 1 1 0 0 0 4 9 1 6 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 12 6 1 0 0 0 0 6 13 1 0 0 0 0 6 26 1 1 0 0 0 7 10 1 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 12 11 1 0 0 0 0 12 16 1 0 0 0 0 12 27 1 6 0 0 0 13 17 2 0 0 0 0 16 18 1 1 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 19 22 2 0 0 0 0 20 23 1 0 0 0 0 22 24 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 9 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 M END " Megestrol acetate is a progestogen with actions and uses similar to those of the progestogens in general. It also has anti-androgenic properties. It is given by mouth in the palliative treatment or as an adjunct to other therapy in endometrial carcinoma and in breast cancer. Megestrol acetate has been approved to treat anorexia and cachexia. (From Reynolds JEF(Ed): Martindale: The Extra Pharmacopoeia (electronic version). Micromedex, Inc, Englewood, CO, 1995) f 0 17 7 0 0 3 3 NA 4 0 InChI=1S/C24H32O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h12-13,18-20H,6-11H2,1-5H3/t18-,19+,20+,22-,23+,24+/m1/s1 CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)=O 24 31 RQZAXGRLVPAYTJ-GQFGMJRRSA-N OFP 2212 C19H16ClFN2O 342.8 1226 3.73 -5.01 25967-29-7 32.67 0 flutoprazepam -azepam " -INDIGO-08151712102D 24 27 0 0 0 0 0 0 0 0999 V2000 0.4340 -5.6112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2886 -5.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4340 -6.4362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1157 -5.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4319 -7.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1464 -6.8518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5783 -5.8958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -3.2120 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -2.3870 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 17 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 2 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 M END " Flunitrazepam is a short-acting benzodiazepine with general properties similar to diazepam. f 12 5 2 0 2 2 3 NA 3 0 InChI=1S/C19H16ClFN2O/c20-13-7-8-17-15(9-13)19(14-3-1-2-4-16(14)21)22-10-18(24)23(17)11-12-5-6-12/h1-4,7-9,12H,5-6,10-11H2 FC1=C(C=CC=C1)C1=NCC(=O)N(CC2CC2)C2=CC=C(Cl)C=C12 22 OFVXPDXXVSGEPX-UHFFFAOYSA-N 2213 C17H15ClN4S 342.85 1102 3.02 -3.91 40054-69-1 43.07 0 etizolam -azepam " -INDIGO-08151712102D 23 26 0 0 0 0 0 0 0 0999 V2000 0.4831 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0666 -1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0666 -2.1434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4811 -1.3184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3603 -2.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7749 -2.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4811 -2.1434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3603 -3.3819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3480 -2.1434 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7749 -3.3819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6551 -4.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0543 -3.3819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0543 -2.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4801 -4.1475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0594 -4.5590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7687 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0450 -5.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7820 -4.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4832 -2.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6694 -5.7955 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7533 -5.8098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4883 -4.5836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4739 -5.4086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 13 2 0 0 0 0 13 16 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 M END " f 12 4 1 0 1 1 2 NA 4 0 InChI=1S/C17H15ClN4S/c1-3-11-8-13-16(12-6-4-5-7-14(12)18)19-9-15-21-20-10(2)22(15)17(13)23-11/h4-8H,3,9H2,1-2H3 CCC1=CC2=C(S1)N1C(C)=NN=C1CN=C2C1=C(Cl)C=CC=C1 21 VMZUTJCNQWMAGF-UHFFFAOYSA-N 2224 C19H24N2O4 344.411 1239 1.26 -3.92 73573-87-2 90.82 0 formoterol 7 -terol " -INDIGO-08151712102D 25 26 0 0 0 0 0 0 0 0999 V2000 1.7851 -1.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.5619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -1.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9304 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -4.0369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9304 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6449 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4995 -1.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -4.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4995 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9304 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6449 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 8 5 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 M END " An ADRENERGIC BETA-2 RECEPTOR AGONIST with a prolonged duration of action. It is used to manage ASTHMA and in the treatment of CHRONIC OBSTRUCTIVE PULMONARY DISEASE. t 12 6 1 0 0 1 8 NA 6 4 InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22) COC1=CC=C(CC(C)NCC(O)C2=CC(NC=O)=C(O)C=C2)C=C1 14 5 BPZSYCZIITTYBL-UHFFFAOYSA-N OFP 2214 C17H12Cl2N4 343.21 2729 2.62 -4.27 28911-01-5 43.07 0 triazolam 15 -azepam " -INDIGO-08151712102D 23 26 0 0 0 0 0 0 0 0999 V2000 0.1434 -0.7373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7169 -1.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7148 -2.1526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1444 -1.3293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -2.5664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4276 -2.5664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1444 -2.1547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -3.3918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7148 -2.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4276 -3.3918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3134 -4.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7148 -3.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4296 -2.5664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1429 -4.1537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4014 -4.5654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4296 -3.3918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3871 -5.3887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1244 -4.1660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1444 -3.8035 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3277 -5.8004 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0937 -5.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8311 -4.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8167 -5.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 16 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 M END " A short-acting benzodiazepine used in the treatment of insomnia. Some countries temporarily withdrew triazolam from the market because of concerns about adverse reactions, mostly psychological, associated with higher dose ranges. Its use at lower doses with appropriate care and labeling has been reaffirmed by the FDA and most other countries. f 14 2 1 0 2 1 1 NA 4 0 InChI=1S/C17H12Cl2N4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3 CC1=NN=C2CN=C(C3=CC(Cl)=CC=C3N12)C1=C(Cl)C=CC=C1 22 12 JOFWLTCLBGQGBO-UHFFFAOYSA-N OFP 2216 C20H25NO4 343.423 69 2.16 -3.41 3861-72-1 48 0 acetyldihydrocodeine " -INDIGO-08151712102D 28 32 0 0 0 0 0 0 0 0999 V2000 2.0138 -4.4116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7303 -3.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2974 -3.9969 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4467 -4.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7303 -3.1696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4701 -3.9969 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7100 -3.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0554 -3.2887 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3859 -4.5676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2974 -2.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7719 -3.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4701 -2.5784 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3551 -2.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1845 -3.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1845 -2.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0554 -1.8701 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3592 -1.1516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0118 -3.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7719 -1.8701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0118 -2.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4680 -1.1516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7282 -4.4116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4265 -3.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1845 -0.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4467 -3.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8827 -1.8640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4701 -4.8242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8950 -1.3857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 1 1 6 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 8 6 1 0 0 0 0 6 9 1 0 0 0 0 6 27 1 1 0 0 0 7 10 1 0 0 0 0 8 11 1 6 0 0 0 12 8 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 12 10 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 26 1 1 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 2 0 0 0 0 16 19 1 0 0 0 0 16 21 1 0 0 0 0 16 28 1 6 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 23 2 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 M END " f 6 13 1 0 0 1 3 NA 5 0 InChI=1S/C20H25NO4/c1-11(22)24-16-7-5-13-14-10-12-4-6-15(23-3)18-17(12)20(13,19(16)25-18)8-9-21(14)2/h4,6,13-14,16,19H,5,7-10H2,1-3H3/t13-,14+,16-,19-,20-/m0/s1 COC1=CC=C2C[C@@H]3[C@@H]4CC[C@H](OC(C)=O)[C@@H]5OC1=C2[C@]45CCN3C 24 LGGDXXJAGWBUSL-BKRJIHRRSA-N 2217 C20H29N3O2 343.471 859 5.42 -3.95 85-79-0 54.46 1 cinchocaine 9 -caine " -INDIGO-08151712102D 25 26 0 0 0 0 0 0 0 0999 V2000 -1.0751 -3.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3604 -3.6368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7897 -3.6368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0751 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -3.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3625 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -3.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5003 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3625 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7836 -3.2252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0751 -0.7372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5003 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2129 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 -0.7392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 -3.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7836 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2129 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2129 -3.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 -1.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -0.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2109 -0.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 14 19 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 M END " A local anesthetic of the amide type now generally used for surface anesthesia. It is one of the most potent and toxic of the long-acting local anesthetics and its parenteral use is restricted to spinal anesthesia. (From Martindale, The Extra Pharmacopoeia, 30th ed, p1006) f 9 10 1 0 0 1 10 NA 5 1 InChI=1S/C20H29N3O2/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24) CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC 13 9 PUFQVTATUTYEAL-UHFFFAOYSA-N OFM 2218 C18H18ClN3S 343.87 717 4.28 -4.38 2058-52-8 18.84 0 clotiapine -apine " -INDIGO-08151712102D 23 26 0 0 0 0 0 0 0 0999 V2000 1.9594 3.9102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3173 3.1669 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1400 3.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4980 2.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0332 1.6803 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2105 1.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8526 2.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3912 0.9370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2162 0.9370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7305 0.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5189 0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1237 -0.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9401 -0.8303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1517 -1.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5470 -0.5123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8037 -0.8703 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0604 -0.5123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8768 0.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0884 0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4837 -0.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6953 0.2172 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6673 -0.8303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4556 -1.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 8 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 17 23 1 0 0 0 0 M END " f 12 5 1 0 1 1 0 NA 3 0 InChI=1S/C18H18ClN3S/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3 CN1CCN(CC1)C1=NC2=CC=CC=C2SC2=C1C=C(Cl)C=C2 22 KAAZGXDPUNNEFN-UHFFFAOYSA-N 2219 C21H26ClNO 343.9 671 5.45 -5.93 15686-51-8 12.47 1 clemastine 9 -astine " -INDIGO-08151712102D 24 26 0 0 0 0 0 0 0 0999 V2000 0.6674 -2.3870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0471 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3818 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3818 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7615 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3818 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0983 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3818 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4760 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0983 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8107 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3818 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1904 -2.3870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8107 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8435 -1.8813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4566 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5272 -0.7370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8435 -1.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5272 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2898 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 6 0 0 0 1 3 1 6 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 12 17 2 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 18 1 0 0 0 0 16 11 1 1 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 23 24 1 0 0 0 0 M END " A histamine H1 antagonist used as the hydrogen fumarate in hay fever, rhinitis, allergic skin conditions, and pruritus. It causes drowsiness. f 12 9 0 0 1 0 6 NA 2 0 InChI=1S/C21H26ClNO/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3/t20-,21-/m1/s1 CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1 16 9 YNNUSGIPVFPVBX-NHCUHLMSSA-N OFP 2220 C14H22BrN3O2 344.253 406 2.54 -3.16 4093-35-0 67.59 0 bromopride -pride " -INDIGO-08151712102D 20 20 0 0 0 0 0 0 0 0999 V2000 -0.7142 -1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7142 -1.1481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4285 -2.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7142 -1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1407 -1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4285 -3.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4285 -2.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1407 -1.1481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8570 -2.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1407 -3.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1427 -1.9729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8570 -0.7368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8570 -3.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1407 -4.4471 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8570 -2.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1427 -1.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5712 -3.6224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5712 -1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8570 -0.7368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 M END " f 6 7 1 0 1 1 7 NA 5 2 InChI=1S/C14H22BrN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19) CCN(CC)CCNC(=O)C1=C(OC)C=C(N)C(Br)=C1 8 GIYAQDDTCWHPPL-UHFFFAOYSA-N 2221 C12H24O11 344.313 1534 -4.23 0.04 585-86-4 200.53 2 lactitol 1 " -INDIGO-08151712102D 24 24 0 0 0 0 0 0 0 0999 V2000 -1.0625 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3480 -1.9735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0625 -3.2120 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3582 -2.3993 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3480 -1.1485 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3480 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7790 -3.6235 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0727 -1.9857 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3582 -3.2243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0625 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3664 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3480 -4.4485 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4934 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7790 -4.4485 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7790 -2.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.1607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7687 -1.1607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3664 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0625 -4.8620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4934 -4.8620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4934 -1.9980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0809 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0625 -5.6870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0625 -1.5620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 4 2 1 0 0 0 0 2 5 1 0 0 0 0 2 24 1 1 0 0 0 3 1 1 6 0 0 0 3 6 1 0 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 4 9 1 1 0 0 0 5 10 1 0 0 0 0 5 11 1 1 0 0 0 12 6 1 0 0 0 0 7 13 1 1 0 0 0 14 7 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 1 0 0 0 10 17 1 0 0 0 0 12 18 1 6 0 0 0 19 12 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 6 0 0 0 15 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 6 0 0 0 M END " f 0 12 0 0 0 0 8 NA 11 9 InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-/m0/s1 OC[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO 4 1 VQHSOMBJVWLPSR-JVCRWLNRSA-N OFM 2225 C22H20N2O2 344.414 2165 3.88 -5.16 60576-13-8 59.06 0 piketoprofen -profen " -INDIGO-08151712102D 26 28 0 0 0 0 0 0 0 0999 V2000 2.1433 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -2.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -4.0369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2887 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 13 9 1 0 0 0 0 9 14 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 24 26 1 0 0 0 0 M END " t 17 3 2 0 0 2 5 NA 4 1 InChI=1S/C22H20N2O2/c1-15-11-12-23-20(13-15)24-22(26)16(2)18-9-6-10-19(14-18)21(25)17-7-4-3-5-8-17/h3-14,16H,1-2H3,(H,23,24,26) CC(C(=O)NC1=CC(C)=CC=N1)C1=CC=CC(=C1)C(=O)C1=CC=CC=C1 21 ASFKKFRSMGBFRO-UHFFFAOYSA-N 2226 C21H28O4 344.451 1237 2.06 -3.76 2454-11-7 74.6 0 formebolone -bolone " -INDIGO-08151712102D 28 31 0 0 0 0 0 0 0 0999 V2000 -0.3562 -2.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.2243 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3583 -2.8087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3562 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -3.2243 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3583 -1.9776 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3583 -4.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -4.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 -3.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -2.8087 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0707 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.5640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4955 -2.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -1.9776 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2079 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4955 -4.4689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2099 -3.2243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -1.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4955 -1.5620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2079 -1.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2099 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4955 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -2.3993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -3.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -3.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 27 1 6 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 26 1 1 0 0 0 7 13 1 6 0 0 0 7 14 1 0 0 0 0 8 12 1 0 0 0 0 9 15 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 28 1 6 0 0 0 17 14 1 0 0 0 0 15 19 2 0 0 0 0 16 20 2 0 0 0 0 17 21 1 1 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 6 0 0 0 22 25 1 1 0 0 0 M END " f 0 15 6 0 0 2 1 NA 4 2 InChI=1S/C21H28O4/c1-19-9-12(11-22)16(23)8-13(19)4-5-14-15-6-7-21(3,25)20(15,2)10-17(24)18(14)19/h8-9,11,14-15,17-18,24-25H,4-7,10H2,1-3H3/t14-,15-,17+,18+,19-,20-,21-/m0/s1 C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C(C=O)=C[C@]4(C)[C@H]3[C@H](O)C[C@]12C 22 AMVODTGMYSRMNP-GNIMZFFESA-N 2228 C20H28N2O3 344.455 2026 4.45 -3.78 125-53-1 62.13 0 oxyphencyclimine " -INDIGO-08151712102D 25 27 0 0 0 0 0 0 0 0999 V2000 -0.9499 -2.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2354 -2.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9499 -1.7012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6643 -2.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9079 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4790 -2.5262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2354 -3.7647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3788 -2.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6643 -3.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9079 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6203 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1935 -2.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0932 -2.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3788 -4.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6203 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3368 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9079 -2.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0932 -3.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3368 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6203 -2.9397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9079 -1.7012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6203 -3.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3368 -2.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6203 -1.2897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3368 -1.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 23 25 1 0 0 0 0 24 25 1 0 0 0 0 M END " cholinergic blocking agent used as an adjunct in the treatment of peptic ulcer t 6 12 2 0 0 2 6 NA 5 1 InChI=1S/C20H28N2O3/c1-22-14-8-13-21-18(22)15-25-19(23)20(24,16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2,4-5,9-10,17,24H,3,6-8,11-15H2,1H3 CN1CCCN=C1COC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1 18 DUDKAZCAISNGQN-UHFFFAOYSA-N OFM 2229 C22H32O3 344.495 1662 3.36 -4.01 2668-66-8 54.37 0 medrysone -cort- " -INDIGO-08151712102D 28 31 0 0 0 0 0 0 0 0999 V2000 -0.7124 -2.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -3.6378 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -3.2222 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7124 -4.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -3.6378 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -2.3890 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -4.8845 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4269 -4.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -3.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -3.2222 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7124 -4.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.9776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.7095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -4.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -2.3890 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8497 -3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8537 -4.8804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -1.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -1.9735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8497 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -2.8128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -4.0472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 27 1 6 0 0 0 8 4 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 26 1 1 0 0 0 7 13 1 1 0 0 0 7 14 1 0 0 0 0 8 12 1 0 0 0 0 8 15 1 6 0 0 0 9 16 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 28 1 6 0 0 0 17 14 1 0 0 0 0 16 19 2 0 0 0 0 17 20 1 1 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 1 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 M END " f 0 18 4 0 0 2 1 NA 3 1 InChI=1S/C22H32O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h10,12,15-17,19-20,25H,5-9,11H2,1-4H3/t12-,15-,16+,17-,19-,20+,21-,22+/m0/s1 C[C@H]1C[C@H]2[C@@H]3CC[C@H](C(C)=O)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)CCC(=O)C=C12 22 GZENKSODFLBBHQ-ILSZZQPISA-N OFM 2230 C24H34O4 386.532 1659 4.2 -5.24 71-58-9 60.44 0 medroxyprogesterone 91 -gest- " -INDIGO-08151712102D 31 34 0 0 0 0 0 0 0 0999 V2000 1.4248 -1.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -2.3890 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4248 -3.2222 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1372 -1.9735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7124 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -3.6378 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8497 -3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8497 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2222 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7124 -4.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -3.6378 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -4.8845 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7124 -2.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -4.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.7095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -4.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -3.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -4.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8537 -4.8804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -2.8128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -4.0472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5662 -1.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2806 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5662 -2.7995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 28 1 6 0 0 0 4 8 1 1 0 0 0 4 9 1 6 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 12 6 1 0 0 0 0 6 13 1 0 0 0 0 6 26 1 1 0 0 0 7 10 1 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 12 11 1 0 0 0 0 12 16 1 0 0 0 0 12 27 1 6 0 0 0 17 13 1 0 0 0 0 16 18 1 1 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 6 0 0 0 19 22 2 0 0 0 0 20 23 1 0 0 0 0 22 24 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 9 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 M END " A synthetic progestin that is derived from 17-hydroxyprogesterone. It is a long-acting contraceptive that is effective both orally or by intramuscular injection and has also been used to treat breast and endometrial neoplasms. f 0 19 5 0 0 3 3 NA 4 0 InChI=1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3/t14-,18+,19-,20-,22+,23-,24-/m0/s1 C[C@H]1C[C@H]2[C@@H]3CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 24 59 PSGAAPLEWMOORI-PEINSRQWSA-N OFP 2231 C7H5Br3O 344.828 3625 4.44 -4.36 4619-74-3 20.23 0 tribromometacresol " -INDIGO-08151712102D 11 11 0 0 0 0 0 0 0 0999 V2000 1.4289 -1.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7370 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.2119 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -1.5619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -3.2119 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 M END " f 6 1 0 0 3 0 0 NA 1 1 InChI=1S/C7H5Br3O/c1-3-4(8)2-5(9)7(11)6(3)10/h2,11H,1H3 CC1=C(Br)C(O)=C(Br)C=C1Br 6 QKHROXOPRBWBDD-UHFFFAOYSA-N 2232 C22H17ClN2 344.84 719 5 -5.37 23593-75-1 17.82 0 clotrimazole 267 " -INDIGO-08151712102D 25 28 0 0 0 0 0 0 0 0999 V2000 -0.3009 -2.5364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6551 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0154 -2.1249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3009 -3.6419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4135 -2.9499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6551 -1.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3695 -2.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8465 -2.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7472 -1.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0154 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4135 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4135 -3.7749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1300 -2.5364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0512 -0.7370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3695 -0.7472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0840 -1.9857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0840 -1.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4023 -0.8475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0154 -4.8804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4135 -4.8804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1300 -4.1864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8424 -2.9499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0840 -1.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3009 -5.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8424 -3.7749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 2 0 0 0 0 4 11 1 0 0 0 0 5 12 2 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 2 0 0 0 0 8 17 2 0 0 0 0 9 18 2 0 0 0 0 10 19 1 0 0 0 0 11 20 2 0 0 0 0 12 21 1 0 0 0 0 13 22 2 0 0 0 0 15 23 2 0 0 0 0 16 23 1 0 0 0 0 17 18 1 0 0 0 0 19 24 2 0 0 0 0 20 24 1 0 0 0 0 21 25 2 0 0 0 0 22 25 1 0 0 0 0 M END " An imidazole derivative with a broad spectrum of antimycotic activity. It inhibits biosynthesis of the sterol ergostol, an important component of fungal CELL MEMBRANES. Its action leads to increased membrane permeability and apparent disruption of enzyme systems bound to the membrane. f 21 1 0 0 1 0 4 NA 2 0 InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H ClC1=C(C=CC=C1)C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1 23 265 VNFPBHJOKIVQEB-UHFFFAOYSA-N OFP 2233 C21H25ClO2 344.88 3623 4.24 -5.23 5192-84-7 34.14 0 trengestone -gest- " -INDIGO-08151712102D 27 30 0 0 0 0 0 0 0 0999 V2000 -0.7124 -2.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -3.6378 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -3.2223 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7124 -4.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -3.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -3.6378 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -2.3891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.8846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -4.8846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -3.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -3.2223 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7124 -4.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.7096 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -4.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -2.3891 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8497 -3.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8538 -4.8805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -1.5641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1373 -1.9735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8497 -2.3891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1373 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -2.8128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -4.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 26 1 1 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 25 1 1 0 0 0 7 13 1 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 27 1 6 0 0 0 16 13 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 1 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 1 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 M END " f 0 13 8 0 1 2 1 NA 2 0 InChI=1S/C21H25ClO2/c1-12(23)15-4-5-16-14-11-19(22)18-10-13(24)6-8-21(18,3)17(14)7-9-20(15,16)2/h6,8,10-11,14-17H,4-5,7,9H2,1-3H3/t14-,15+,16-,17+,20+,21-/m0/s1 CC(=O)[C@H]1CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)C=C[C@@]4(C)[C@@H]3CC[C@]12C 22 USXVMPAWZOOYDE-OAYGGAORSA-N 2234 C19H21ClN2S 344.9 3912 5.59 -5.21 13448-22-1 6.48 1 clorotepine -tepine " -INDIGO-08151712102D 23 26 0 0 0 0 0 0 0 0999 V2000 1.9594 3.9102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3173 3.1669 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1400 3.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4980 2.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0332 1.6803 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2105 1.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8526 2.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3912 0.9370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2162 0.9370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7305 0.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5189 0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1237 -0.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9401 -0.8303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1517 -1.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5470 -0.5123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8037 -0.8703 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0604 -0.5123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8768 0.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0884 0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4837 -0.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6953 0.2172 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6673 -0.8303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4556 -1.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 8 5 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 8 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 17 23 1 0 0 0 0 M END " major tranquilizer with action similar to those of the phenothiazines; used in schizophrenic & manic psychoses; minor decriptor (77-86); on-line & INDEX MEDICUS search DIBENZOTHIEPINS (77-86); RN given refers to parent cpd without isomeric designation t 12 7 0 0 1 0 1 NA 2 0 InChI=1S/C19H21ClN2S/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)23-19-7-6-15(20)13-16(17)19/h2-7,13,17H,8-12H2,1H3 CN1CCN(CC1)C1CC2=CC=CC=C2SC2=C1C=C(Cl)C=C2 20 XRYLGRGAWQSVQW-UHFFFAOYSA-N 2235 C12H6Cl2N2O6 345.09 1686 4.5 -4.54 10331-57-4 132.1 0 niclofolan " -INDIGO-08151712102D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.0706 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -5.2734 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -4.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -0.7370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -4.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -2.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 2 0 0 0 0 8 9 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 M CHG 4 7 1 12 -1 18 1 22 -1 M END " Proposed fasciolacide. Synonyms: Dertil; Bilevon; Bay 9015. f 12 0 0 0 2 0 3 NA 8 2 InChI=1S/C12H6Cl2N2O6/c13-5-1-7(11(17)9(3-5)15(19)20)8-2-6(14)4-10(12(8)18)16(21)22/h1-4,17-18H OC1=C(C=C(Cl)C=C1[N+]([O-])=O)C1=C(O)C(=CC(Cl)=C1)[N+]([O-])=O 14 XULACPAEUUWKFX-UHFFFAOYSA-N 2236 C19H23NO5 345.395 2723 1.67 -3.54 30418-38-3 80.18 0 tretoquinol -quine " -INDIGO-08151712102D 25 27 0 0 0 0 0 0 0 0999 V2000 -0.3603 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -4.4485 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3542 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -4.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3521 -4.8640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0666 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -5.6952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3521 -5.6952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0666 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -6.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -6.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -4.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0666 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -5.6952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -4.4526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -6.1087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 1 1 6 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 14 1 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 22 25 1 0 0 0 0 M END " An adrenergic beta-agonist used as a bronchodilator agent in asthma therapy. f 12 7 0 0 0 0 5 NA 6 3 InChI=1S/C19H23NO5/c1-23-17-7-11(8-18(24-2)19(17)25-3)6-14-13-10-16(22)15(21)9-12(13)4-5-20-14/h7-10,14,20-22H,4-6H2,1-3H3/t14-/m0/s1 COC1=CC(C[C@@H]2NCCC3=CC(O)=C(O)C=C23)=CC(OC)=C1OC 16 RGVPOXRFEPSFGH-AWEZNQCLSA-N 2237 C17H19N3O3S 345.42 1990 2.56 -2.98 73590-58-6 77.1 0 omeprazole 408 -prazole " -INDIGO-08151712102D 24 26 0 0 0 0 0 0 0 0999 V2000 3.4990 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 0.6979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 1.5229 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 2.2374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1034 0.0940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 0.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3409 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1659 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3409 2.2374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 2.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1034 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 12 10 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 20 23 2 0 0 0 0 15 23 1 0 0 0 0 23 24 1 0 0 0 0 M END " A 4-methoxy-3,5-dimethylpyridyl, 5-methoxybenzimidazole derivative of timoprazole that is used in the therapy of STOMACH ULCERS and ZOLLINGER-ELLISON SYNDROME. The drug inhibits an H(+)-K(+)-EXCHANGING ATPASE which is found in GASTRIC PARIETAL CELLS. t 12 5 0 0 0 0 5 NA 6 1 InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20) COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1C 17 328 SUBDBMMJDZJVOS-UHFFFAOYSA-N OFP 2238 C17H19N3O3S 345.42 1055 2.56 -2.98 119141-88-7 77.1 0 esomeprazole 191 -prazole " -INDIGO-08151712102D 24 26 0 0 0 0 0 0 0 0999 V2000 0.3582 -1.9735 0.0000 S 0 0 2 0 0 0 0 0 0 0 0 0 1.0727 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 11 16 2 0 0 0 0 13 17 1 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 23 24 1 0 0 0 0 M END " The S-isomer of omeprazole. f 12 5 0 0 0 0 5 NA 6 1 InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)/t24-/m0/s1 COC1=CC=C2N=C(NC2=C1)[S@@](=O)CC1=C(C)C(OC)=C(C)C=N1 17 155 SUBDBMMJDZJVOS-DEOSSOPVSA-N OFP 2239 C20H27NO4 345.439 360 2.8 -4.4 59170-23-9 59.95 0 bevantolol -olol " -INDIGO-08151712102D 25 26 0 0 0 0 0 0 0 0999 V2000 4.6450 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3595 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3595 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 14 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 23 25 1 0 0 0 0 M END " a beta-1 adrenoceptor antagonist that has been shown to be as effective as other beta blockers for the treatment of angina pectoris and hypertension t 12 8 0 0 0 0 10 NA 5 2 InChI=1S/C20H27NO4/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3 COC1=C(OC)C=C(CCNCC(O)COC2=CC(C)=CC=C2)C=C1 12 HXLAFSUPPDYFEO-UHFFFAOYSA-N 4140 C16H19ClN2 274.79 4411 3.15 -3.72 25523-97-1 16.13 0 dexchlorpheniramine 14 " -INDIGO-08151712132D 19 20 0 0 0 0 0 0 0 0999 V2000 0.3583 -3.2119 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3583 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.8619 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 6 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 17 19 1 0 0 0 0 M END " f 11 5 0 0 1 0 5 NA 2 0 InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3/t15-/m0/s1 CN(C)CC[C@@H](C1=CC=C(Cl)C=C1)C1=CC=CC=N1 12 14 SOYKEARSMXGVTM-HNNXBMFYSA-N OFP 2240 C14H20ClN3O3S 345.84 706 2.37 -3.4 636-54-4 92.5 0 clopamide -pamide " -INDIGO-08151712102D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.0727 -3.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -4.1844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -4.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -5.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -3.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -2.3870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3582 -1.1484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3582 -5.4229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -4.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -6.2479 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -5.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -6.6594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 -6.9623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1832 -6.2479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -5.4229 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 8 5 1 0 0 0 0 9 5 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 6 0 0 0 8 13 1 0 0 0 0 9 14 1 6 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 2 0 0 0 0 11 17 1 0 0 0 0 13 18 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 2 0 0 0 0 16 21 2 0 0 0 0 17 22 1 0 0 0 0 M END " A sulfamoylbenzamide piperidine. It is considered a thiazide-like diuretic. f 6 7 1 0 1 1 3 NA 6 2 InChI=1S/C14H20ClN3O3S/c1-9-4-3-5-10(2)18(9)17-14(19)11-6-7-12(15)13(8-11)22(16,20)21/h6-10H,3-5H2,1-2H3,(H,17,19)(H2,16,20,21)/t9-,10+ C[C@H]1CCC[C@@H](C)N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O 14 LBXHRAWDUMTPSE-AOOOYVTPSA-N 2241 C20H24ClNO2 345.87 1749 4.9 -4.88 2154-02-1 21.7 1 metofoline " -INDIGO-08151712102D 24 26 0 0 0 0 0 0 0 0999 V2000 -0.0031 -4.4553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -4.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7114 -4.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4312 -4.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4275 -4.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7151 -3.2181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -5.2821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1455 -4.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1473 -4.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4238 -5.2768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -2.8051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4349 -2.8025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1455 -5.6946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8600 -4.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8634 -4.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1510 -3.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -5.6877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8601 -5.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8607 -5.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1418 -6.5122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5746 -5.6923 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5761 -5.6841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 -6.9252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5752 -6.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 12 16 1 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 22 24 1 0 0 0 0 M END " t 12 8 0 0 1 0 5 NA 3 0 InChI=1S/C20H24ClNO2/c1-22-11-10-15-12-19(23-2)20(24-3)13-17(15)18(22)9-6-14-4-7-16(21)8-5-14/h4-5,7-8,12-13,18H,6,9-11H2,1-3H3 COC1=C(OC)C=C2C(CCC3=CC=C(Cl)C=C3)N(C)CCC2=C1 16 YBCPYHQFUMNOJG-UHFFFAOYSA-N 2242 C17H18N2O6 346.339 1922 3.12 -4.29 21829-25-4 110.45 0 nifedipine 139 -dipine " -INDIGO-08151712102D 25 26 0 0 0 0 0 0 0 0999 V2000 0.1126 -4.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -3.8998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1126 -5.1383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6100 -3.9121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5394 -4.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6100 -3.0871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3265 -4.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3265 -2.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3183 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3265 -5.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0389 -3.9121 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3265 -1.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0389 -3.0871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0328 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3183 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6121 -1.4371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0389 -1.4371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7534 -2.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0328 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7472 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0328 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 -1.8383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7534 -3.6132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3245 -3.6377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7472 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 11 13 1 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 16 22 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 25 2 0 0 0 0 21 25 1 0 0 0 0 M CHG 2 19 1 24 -1 M END " A potent vasodilator agent with calcium antagonistic action. It is a useful anti-anginal agent that also lowers blood pressure. f 6 5 6 0 0 2 6 NA 8 1 InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3 COC(=O)C1=C(C)NC(C)=C(C1C1=C(C=CC=C1)[N+]([O-])=O)C(=O)OC 17 101 HYIMSNHJOBLJNT-UHFFFAOYSA-N OFP 2243 C22H16F2N2 346.381 1227 4.58 -5.59 119006-77-8 17.82 0 flutrimazole " -INDIGO-08151712102D 26 29 0 0 0 0 0 0 0 0999 V2000 -0.3009 -2.5364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6551 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3009 -3.6418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0154 -2.1249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4135 -2.9499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6551 -1.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3695 -2.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0154 -4.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4135 -4.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8465 -2.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7472 -1.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4135 -3.7749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1300 -2.5364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0512 -0.7370 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3695 -0.7472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0840 -1.9857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0154 -4.8803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4135 -4.8803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0840 -1.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4023 -0.8475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1300 -4.1864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8424 -2.9499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0840 -1.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3009 -5.2918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8424 -3.7749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3009 -6.1168 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 2 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 2 0 0 0 0 8 17 1 0 0 0 0 9 18 2 0 0 0 0 10 19 2 0 0 0 0 11 20 2 0 0 0 0 12 21 1 0 0 0 0 13 22 2 0 0 0 0 15 23 2 0 0 0 0 16 23 1 0 0 0 0 17 24 2 0 0 0 0 18 24 1 0 0 0 0 19 20 1 0 0 0 0 21 25 2 0 0 0 0 22 25 1 0 0 0 0 24 26 1 0 0 0 0 M END " t 21 1 0 0 2 0 4 NA 2 0 InChI=1S/C22H16F2N2/c23-19-12-10-18(11-13-19)22(26-15-14-25-16-26,17-6-2-1-3-7-17)20-8-4-5-9-21(20)24/h1-16H FC1=CC=C(C=C1)C(N1C=CN=C1)(C1=CC=CC=C1)C1=C(F)C=CC=C1 23 QHMWCHQXCUNUAK-UHFFFAOYSA-N 2245 C20H23ClO3 346.85 292 6.13 -6.45 55937-99-0 35.53 1 beclobrate " -INDIGO-08151712102D 24 25 0 0 0 0 0 0 0 0999 V2000 1.1314 -0.7721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8459 -1.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4169 -1.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5521 -0.7619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4169 -2.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2996 -0.7721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2996 -2.4221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0120 -1.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0120 -2.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7264 -2.4221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4409 -2.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4409 -1.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1574 -2.4221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1574 -0.7721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8698 -2.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8698 -1.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5863 -0.7721 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2734 -1.1623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2625 -1.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4292 -1.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4760 -2.5659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5383 0.0630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9809 -0.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7022 -1.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 4 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 19 21 1 0 0 0 0 4 22 2 0 0 0 0 18 23 1 0 0 0 0 23 24 1 0 0 0 0 M END " t 12 7 1 0 1 1 8 NA 3 0 InChI=1S/C20H23ClO3/c1-4-20(3,19(22)23-5-2)24-18-12-8-16(9-13-18)14-15-6-10-17(21)11-7-15/h6-13H,4-5,14H2,1-3H3 CCOC(=O)C(C)(CC)OC1=CC=C(CC2=CC=C(Cl)C=C2)C=C1 14 YWQGBCXVCXMSLJ-UHFFFAOYSA-N 2246 C19H23ClN2S 346.92 619 6.56 -5.51 84-01-5 6.48 1 chlorproethazine " -INDIGO-08151712102D 23 25 0 0 0 0 0 0 0 0999 V2000 -2.2539 1.0461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.0461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0164 1.7605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0164 3.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1914 1.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2211 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0461 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4586 3.1895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2836 3.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6961 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5211 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9336 3.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5211 3.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6961 3.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2836 4.6184 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4586 4.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0461 3.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2211 3.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1914 4.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0164 4.6184 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2211 5.3329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0461 5.3329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 9 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 17 23 1 0 0 0 0 M END " f 12 7 0 0 1 0 6 NA 2 0 InChI=1S/C19H23ClN2S/c1-3-21(4-2)12-7-13-22-16-8-5-6-9-18(16)23-19-11-10-15(20)14-17(19)22/h5-6,8-11,14H,3-4,7,12-13H2,1-2H3 CCN(CC)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2 16 DBOUGBAQLIXZLV-UHFFFAOYSA-N 2247 C10H14N5O7P 347.224 92 -3.28 -2.02 61-19-8 186.07 1 adenosine phosphate " -INDIGO-08151712102D 23 25 0 0 0 0 0 0 0 0999 V2000 -0.5589 -4.6511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0737 -3.9837 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3112 -3.2119 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7574 -3.9837 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0256 -2.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3705 -2.7063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2324 -4.6593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -3.2119 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4566 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0256 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4566 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1690 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7401 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4545 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1690 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8854 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1690 -2.7984 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.1690 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8854 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7554 -2.0840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8834 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5804 -2.0840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 6 0 0 0 4 7 1 1 0 0 0 8 4 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 8 6 1 0 0 0 0 8 11 1 6 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 2 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 M END " Adenine nucleotide containing one phosphate group esterified to the sugar moiety in the 2'-, 3'-, or 5'-position. f 5 5 0 0 0 0 4 NA 12 5 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O 16 UDMBCSSLTHHNCD-KQYNXXCUSA-N OFP 2244 3552 1338-39-2 sorbitan laurate f NA 2248 C11H14AsNO3S2 347.28 3007 1.5 -3.03 119-96-0 69.56 0 arsthinol " -INDIGO-08151712102D 18 19 0 0 0 0 0 0 0 0999 V2000 1.2631 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5486 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2631 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1658 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5486 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5486 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9775 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5486 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6920 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9775 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2631 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1658 -4.4485 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 -0.4340 -5.2202 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8209 -3.9428 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2651 -5.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5026 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9796 -5.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6941 -5.2202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 10 11 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 M END " nanosuspensions of arsthinol could be used for treatment of acute promyelocytic leukaemia f 6 4 1 0 0 1 3 NA 4 3 InChI=1S/C11H14AsNO3S2/c1-7(15)13-10-4-8(2-3-11(10)16)12-17-6-9(5-14)18-12/h2-4,9,14,16H,5-6H2,1H3,(H,13,15) CC(=O)NC1=C(O)C=CC(=C1)[As]1SCC(CO)S1 12 MRUDSZSRLQAPOG-UHFFFAOYSA-N 2249 C19H17N5O2 347.378 1867 2.3 -4.01 81525-10-2 138.07 0 nafamostat -mostat " -INDIGO-08151712102D 26 28 0 0 0 0 0 0 0 0999 V2000 -4.2859 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2859 -0.7372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0005 -1.9740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5712 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8586 -1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5712 -2.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1460 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8586 -3.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1460 -2.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4334 -1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4334 -3.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7208 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7208 -2.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0062 -3.2190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -2.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -1.9801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -3.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -4.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -2.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -4.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -3.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -4.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5692 -4.4559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2838 -4.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2838 -3.2190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9985 -4.4559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 M END " inhibitor of trypsin, plasmin, pancreatic kallikrein, plasma kallikrein & thrombin; strongly inhibits esterolytic activities of C1r & C1 esterase complement-mediated hemolysis; antineoplastic; RN given refers to parent cpd f 16 0 3 0 0 3 5 NA 7 5 InChI=1S/C19H17N5O2/c20-17(21)14-2-1-13-10-16(8-5-12(13)9-14)26-18(25)11-3-6-15(7-4-11)24-19(22)23/h1-10H,(H3,20,21)(H4,22,23,24) NC(=N)NC1=CC=C(C=C1)C(=O)OC1=CC=C2C=C(C=CC2=C1)C(N)=N 22 MQQNFDZXWVTQEH-UHFFFAOYSA-N 2250 C14H21NO7S 347.38 2493 1.77 -2.18 69388-79-0 107.05 0 sulbactam pivoxyl " -INDIGO-08151712102D 24 25 0 0 0 0 0 0 0 0999 V2000 -1.0018 0.5304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8268 0.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8268 -0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0018 -0.2946 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2172 -0.5496 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2677 0.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2172 0.7853 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4101 1.1137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0018 -1.1196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5797 -0.7631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4307 -1.3465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8511 0.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9822 -0.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0378 1.5699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5142 2.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8448 1.7414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4282 1.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2250 1.3715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8084 0.7882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6053 1.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5949 -0.0087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1887 0.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8188 1.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4022 1.2152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 5 1 0 0 0 0 1 7 1 0 0 0 0 2 8 2 0 0 0 0 4 9 1 1 0 0 0 5 10 2 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 1 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 M END " f 0 11 3 0 0 3 6 NA 8 0 InChI=1S/C14H21NO7S/c1-13(2,3)12(18)22-7-21-11(17)10-14(4,5)23(19,20)9-6-8(16)15(9)10/h9-10H,6-7H2,1-5H3/t9-,10+/m1/s1 CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2[C@@H](CC2=O)S(=O)(=O)C1(C)C 15 OHPVYKXTRACOSQ-ZJUUUORDSA-N 2251 C16H17N3O4S 347.39 571 -1.84 -3.07 15686-71-2 112.73 0 cefalexin 254 cef- " -INDIGO-08151712102D 25 27 0 0 0 0 0 0 0 0999 V2000 0.0757 -3.3819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6592 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6592 -1.9735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4842 -1.9735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2007 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2007 -1.5620 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2007 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9131 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7697 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9131 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4863 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9152 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6276 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 -1.5620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7697 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1987 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9131 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1987 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6276 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9131 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6276 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 -1.1485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 5 4 1 0 0 0 0 4 7 1 1 0 0 0 5 8 1 0 0 0 0 5 25 1 6 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 16 11 1 0 0 0 0 11 17 2 0 0 0 0 16 18 1 1 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 M END " A semisynthetic cephalosporin antibiotic with antimicrobial activity similar to that of CEPHALORIDINE or CEPHALOTHIN, but somewhat less potent. It is effective against both gram-positive and gram-negative organisms. f 6 5 5 0 0 3 4 NA 7 3 InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1 CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)C1=CC=CC=C1)C2=O)C(O)=O 19 195 ZAIPMKNFIOOWCQ-UEKVPHQBSA-N OFP 2252 C20H29NO4 347.455 1139 2.09 -3.17 23271-74-1 48 0 fedrilate " -INDIGO-08151712102D 25 27 0 0 0 0 0 0 0 0999 V2000 -1.4289 -3.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.5344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -4.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -3.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -5.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -3.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -4.5979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -5.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -3.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -4.5979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 11 16 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 17 20 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 25 1 0 0 0 0 M END " f 6 13 1 0 0 1 7 NA 5 0 InChI=1S/C20H29NO4/c1-17(7-10-21-11-15-24-16-12-21)25-19(22)20(8-13-23-14-9-20)18-5-3-2-4-6-18/h2-6,17H,7-16H2,1H3 CC(CCN1CCOCC1)OC(=O)C1(CCOCC1)C1=CC=CC=C1 16 RDEOYUSTRWNWLX-UHFFFAOYSA-N 2253 C22H25N3O 347.462 3685 2.68 -3.88 53-89-4 35.58 0 benzpiperylone -buzone " -INDIGO-08151712102D 26 29 0 0 0 0 0 0 0 0999 V2000 -1.5026 -3.5703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7882 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5026 -4.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0256 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0430 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2171 -4.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7882 -4.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3439 -1.8814 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7401 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5159 -3.8344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3112 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2171 -5.6318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7882 -5.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7401 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4546 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5026 -6.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4546 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1690 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1690 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4546 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4546 -1.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1690 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 11 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 18 22 2 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 23 25 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M END " spelled benzopiperylone in title f 12 7 3 0 0 1 4 NA 4 1 InChI=1S/C22H25N3O/c1-24-14-12-19(13-15-24)25-22(26)20(16-17-8-4-2-5-9-17)21(23-25)18-10-6-3-7-11-18/h2-11,19,23H,12-16H2,1H3 CN1CCC(CC1)N1NC(=C(CC2=CC=CC=C2)C1=O)C1=CC=CC=C1 22 KMGARVOVYXNAOF-UHFFFAOYSA-N 2254 C22H25N3O 347.462 1443 2.84 -4.6 26844-12-2 48.13 0 indoramin " -INDIGO-08151712102D 26 29 0 0 0 0 0 0 0 0999 V2000 -1.4310 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5744 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5744 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0033 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0033 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.6235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 12 16 1 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 M END " An alpha-1 adrenergic antagonist that is commonly used as an antihypertensive agent. f 14 7 1 0 0 1 5 NA 4 2 InChI=1S/C22H25N3O/c26-22(17-6-2-1-3-7-17)24-19-11-14-25(15-12-19)13-10-18-16-23-21-9-5-4-8-20(18)21/h1-9,16,19,23H,10-15H2,(H,24,26) O=C(NC1CCN(CCC2=CNC3=C2C=CC=C3)CC1)C1=CC=CC=C1 22 JXZZEXZZKAWDSP-UHFFFAOYSA-N 2255 C18H18ClNO4 347.8 3104 3.36 -4.17 30544-61-7 66.84 0 clanobutin " -INDIGO-08151712102D 24 25 0 0 0 0 0 0 0 0999 V2000 0.0000 -2.8107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.0472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4350 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -1.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1495 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -4.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8722 -1.9612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1495 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -4.4607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.5722 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -4.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 22 24 1 0 0 0 0 M END " f 12 4 2 0 1 2 7 NA 5 1 InChI=1S/C18H18ClNO4/c1-24-16-10-8-15(9-11-16)20(12-2-3-17(21)22)18(23)13-4-6-14(19)7-5-13/h4-11H,2-3,12H2,1H3,(H,21,22) COC1=CC=C(C=C1)N(CCCC(O)=O)C(=O)C1=CC=C(Cl)C=C1 15 VUPBWNXFSDRWJE-UHFFFAOYSA-N 2256 C18H22BrNO 348.284 998 4.71 -5.35 3565-72-8 12.47 0 embramine " -INDIGO-08151712102D 21 22 0 0 0 0 0 0 0 0999 V2000 -0.3582 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -4.4484 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 M END " t 12 6 0 0 1 0 6 NA 2 0 InChI=1S/C18H22BrNO/c1-18(21-14-13-20(2)3,15-7-5-4-6-8-15)16-9-11-17(19)12-10-16/h4-12H,13-14H2,1-3H3 CN(C)CCOC(C)(C1=CC=CC=C1)C1=CC=C(Br)C=C1 12 URSRSKSNFPUKGH-UHFFFAOYSA-N 2257 C16H16N2O5S 348.37 3556 0.9 -3.64 5934-14-5 126.56 0 succisulfone " -INDIGO-08151712102D 24 25 0 0 0 0 0 0 0 0999 V2000 -1.7872 -1.4514 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1986 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3736 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -3.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -3.1014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -3.1014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.8629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -3.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -2.6879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -3.9264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 M END " f 12 2 2 0 0 2 6 NA 7 3 InChI=1S/C16H16N2O5S/c17-11-1-5-13(6-2-11)24(22,23)14-7-3-12(4-8-14)18-15(19)9-10-16(20)21/h1-8H,9-10,17H2,(H,18,19)(H,20,21) NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(NC(=O)CCC(O)=O)C=C1 17 QAJQUUOBVOKLOD-UHFFFAOYSA-N 2265 C23H28N2O 348.49 3765 7.15 -4.9 5633-16-9 17.4 1 leiopyrrole " -INDIGO-08151712102D 26 28 0 0 0 0 0 0 0 0999 V2000 -0.3664 -3.4617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4176 -3.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1014 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6551 -4.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7544 -3.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1014 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4862 -4.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4689 -3.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3869 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8158 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4689 -2.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1854 -3.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3275 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3869 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8158 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1854 -2.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8978 -3.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0420 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1014 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8978 -2.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7564 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4709 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1854 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4709 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8998 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1854 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 M END " spasmolytic leioplegil is the HCl of leiopyrrole; RN given refers to leiopyrrole; no RN available for HCl; structure f 16 7 0 0 0 0 7 NA 3 0 InChI=1S/C23H28N2O/c1-4-24(5-2)17-18-26-23-14-10-9-13-22(23)25-19(3)15-16-21(25)20-11-7-6-8-12-20/h6-16H,4-5,17-18H2,1-3H3 CCN(CC)CCOC1=C(C=CC=C1)N1C(C)=CC=C1C1=CC=CC=C1 17 DQIUUHJEYNMMLD-UHFFFAOYSA-N 2258 C18H24N2O5 348.399 1006 0.75 -2.6 76420-72-9 106.94 0 enalaprilat 4 -prilat " -INDIGO-08151712102D 25 26 0 0 0 0 0 0 0 0999 V2000 1.8261 -2.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1116 -1.9857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5385 -1.9857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8261 -3.2222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3890 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1116 -1.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4791 -3.7279 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1423 -3.7279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3234 -1.9734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1935 -3.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2109 -4.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3798 -4.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0461 -2.3747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3234 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9080 -3.7279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1935 -2.4914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7605 -1.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0379 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3910 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4811 -2.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4811 -3.1874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1976 -1.9489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1976 -3.5989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9101 -2.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9101 -3.1874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 1 0 0 0 7 4 1 0 0 0 0 4 8 1 0 0 0 0 9 5 1 1 0 0 0 7 10 1 6 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 11 12 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 19 2 0 0 0 0 17 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 M END " The active metabolite of ENALAPRIL and one of the potent, intravenously administered, ANGIOTENSIN-CONVERTING ENZYME INHIBITORS. It is an effective agent for the treatment of essential hypertension and has beneficial hemodynamic effects in heart failure. The drug produces renal vasodilation with an increase in sodium excretion. f 6 9 3 0 0 3 8 NA 7 3 InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m0/s1 C[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O 14 3 LZFZMUMEGBBDTC-QEJZJMRPSA-N OFP 2259 C16H20N4O3S 348.42 2708 3.21 -3.77 56211-40-6 100.19 0 torsemide 47 -semide " -INDIGO-08151712102D 24 25 0 0 0 0 0 0 0 0999 V2000 -0.7145 -4.8620 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3030 -5.5764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1280 -5.5764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.6870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 22 24 1 0 0 0 0 M END " A pyridine and sulfonamide derivative that acts as a sodium-potassium chloride symporter inhibitor (loop diuretic). It is used for the treatment of EDEMA associated with CONGESTIVE HEART FAILURE; CHRONIC RENAL INSUFFICIENCY; and LIVER DISEASES. It is also used for the management of HYPERTENSION. f 11 4 1 0 0 1 4 NA 7 3 InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21) CC(C)NC(=O)NS(=O)(=O)C1=CN=CC=C1NC1=CC(C)=CC=C1 18 23 NGBFQHCMQULJNZ-UHFFFAOYSA-N OFP 2261 C22H24N2O2 348.446 82 1.46 -4.54 87848-99-5 53.43 0 acrivastine 1 -astine " -INDIGO-08151712102D 26 28 0 0 0 0 0 0 0 0999 V2000 -0.3132 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4033 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0277 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3132 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1177 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0277 -3.6235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7401 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0277 -6.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4012 -6.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8322 -4.4485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7401 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4566 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0277 -6.9235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4012 -6.9235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4852 -4.9541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0983 -3.6767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7401 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4566 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3132 -7.3370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1690 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9295 -3.6767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4545 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3132 -8.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4545 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1690 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7401 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 12 18 2 0 0 0 0 13 19 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 M END " a second generation antihistamine f 11 6 5 0 0 1 6 NA 4 1 InChI=1S/C22H24N2O2/c1-17-7-9-18(10-8-17)20(13-16-24-14-2-3-15-24)21-6-4-5-19(23-21)11-12-22(25)26/h4-13H,2-3,14-16H2,1H3,(H,25,26)/b12-11+,20-13+ CC1=CC=C(C=C1)C(=C/CN1CCCC1)\C1=CC=CC(\C=C\C(O)=O)=N1 19 1 PWACSDKDOHSSQD-IUTFFREVSA-N OFM 2263 C21H24N4O 348.45 1446 4.57 -4.49 125974-72-3 64.18 0 intoplicine " -INDIGO-08151712102D 26 29 0 0 0 0 0 0 0 0999 V2000 -0.7145 -1.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -1.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.6235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 13 20 2 0 0 0 0 15 21 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 24 2 0 0 0 0 20 22 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M END " f 15 6 0 0 0 0 5 NA 5 3 InChI=1S/C21H24N4O/c1-13-12-23-21(22-9-4-10-25(2)3)19-18-16-7-6-15(26)11-14(16)5-8-17(18)24-20(13)19/h5-8,11-12,24,26H,4,9-10H2,1-3H3,(H,22,23) CN(C)CCCNC1=NC=C(C)C2=C1C1=C3C=CC(O)=CC3=CC=C1N2 20 QROONAIPJKQFMC-UHFFFAOYSA-N 2264 C24H28O2 348.486 361 8.19 -6.37 153559-49-0 37.3 1 bexarotene 7 -arotene " -INDIGO-08151712102D 26 28 0 0 0 0 0 0 0 0999 V2000 -2.8578 -1.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -2.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -1.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 -2.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -3.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7186 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7186 -2.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -3.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5682 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4412 -0.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4412 -3.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2745 -3.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2745 -0.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 1 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 1 26 1 0 0 0 0 M END " A tetrahydronaphthalene derivative and RETINOID X RECEPTOR antagonist that is used in the treatment of CUTANEOUS T-CELL LYMPHOMA. f 12 9 3 0 0 1 3 NA 2 1 InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26) CC1=C(C=C2C(=C1)C(C)(C)CCC2(C)C)C(=C)C1=CC=C(C=C1)C(O)=O 18 7 NAVMQTYZDKMPEU-UHFFFAOYSA-N OFP 2266 C21H34NO3 348.506 2039 0.88 -6.45 14214-84-7 46.53 0 oxyphenonium " -INDIGO-08151712102D 25 26 0 0 0 0 0 0 0 0999 V2000 1.3122 -2.6675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1126 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3122 -1.8424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0267 -3.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5978 -3.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6019 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1126 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0267 -3.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7432 -2.6675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1146 -2.6675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5978 -3.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3163 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7432 -4.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4577 -3.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8311 -3.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1146 -4.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0308 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4577 -3.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8311 -3.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7453 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4515 -2.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7453 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4597 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4515 -3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4597 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 M CHG 1 20 1 M END " A quaternary ammonium anticholinergic agent with peripheral side effects similar to those of ATROPINE. It is used as an adjunct in the treatment of gastric and duodenal ulcer, and to relieve visceral spasms. The drug has also been used in the form of eye drops for mydriatic effect. t 6 14 1 0 0 1 9 NA 4 1 InChI=1S/C21H34NO3/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6,8-9,12-13,19,24H,4-5,7,10-11,14-17H2,1-3H3/q+1 CC[N+](C)(CC)CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1 12 GFRUPHOKLBPHTQ-UHFFFAOYSA-N OFM 2267 C20H28O3S 348.5 3197 6.18 -6.43 5560-69-0 43.37 1 ethyl dibunate " -INDIGO-08151712102D 24 25 0 0 0 0 0 0 0 0999 V2000 0.7124 -1.4514 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -1.0379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2989 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1126 -1.4514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -2.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -2.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -2.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8558 -1.0379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -3.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -3.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -3.9387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.9387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -2.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -3.9346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -3.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 -3.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -4.7596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 -4.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -3.9346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -3.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -4.7596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -4.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 14 17 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 M END " f 10 10 0 0 0 0 5 NA 3 0 InChI=1S/C20H28O3S/c1-8-23-24(21,22)18-13-16(20(5,6)7)12-14-11-15(19(2,3)4)9-10-17(14)18/h9-13H,8H2,1-7H3 CCOS(=O)(=O)C1=CC(=CC2=CC(=CC=C12)C(C)(C)C)C(C)(C)C 14 ZAMACTJOCIFTPJ-UHFFFAOYSA-N 2268 C17H14ClFN2O3 348.76 955 1.58 -3.75 40762-15-0 73.13 0 doxefazepam -azepam " -INDIGO-08151712102D 24 26 0 0 0 0 0 0 0 0999 V2000 -0.6674 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3818 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0963 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0471 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3818 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0471 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7636 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0963 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3818 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2395 -3.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7636 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4760 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1925 -3.3696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -3.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4749 -4.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4760 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4893 -5.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1812 -3.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1904 -3.6234 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2252 -5.6214 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2119 -5.6112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9038 -4.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9182 -5.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 9 2 0 0 0 0 10 6 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 13 17 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 2 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 M END " t 12 3 2 0 2 2 3 NA 5 2 InChI=1S/C17H14ClFN2O3/c18-10-5-6-14-12(9-10)15(11-3-1-2-4-13(11)19)20-16(23)17(24)21(14)7-8-22/h1-6,9,16,22-23H,7-8H2 OCCN1C2=CC=C(Cl)C=C2C(=NC(O)C1=O)C1=C(F)C=CC=C1 19 VOJLELRQLPENHL-UHFFFAOYSA-N 2269 C14H9Cl2F3N2O 349.13 3108 5.79 -5.56 369-77-7 41.13 1 halocarban " -INDIGO-08151712102D 22 23 0 0 0 0 0 0 0 0999 V2000 -0.3582 -3.9244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -4.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -5.1629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -5.1629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -4.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.2744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -3.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -5.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -3.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -4.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.0379 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2007 -0.7370 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6122 -1.4494 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -2.2744 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -3.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -3.5129 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 16 21 1 0 0 0 0 21 22 1 0 0 0 0 M END " f 12 1 1 0 5 1 3 NA 3 2 InChI=1S/C14H9Cl2F3N2O/c15-8-1-3-9(4-2-8)20-13(22)21-10-5-6-12(16)11(7-10)14(17,18)19/h1-7H,(H2,20,21,22) FC(F)(F)C1=C(Cl)C=CC(NC(=O)NC2=CC=C(Cl)C=C2)=C1 15 ZFSXZJXLKAJIGS-UHFFFAOYSA-N 2270 C11H13BrN2O6 349.137 2463 -1.15 -1.37 77181-69-2 119.33 0 sorivudine -vudine " -INDIGO-08151712102D 20 21 0 0 0 0 0 0 0 0999 V2000 -1.3818 -1.3593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3818 -2.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6694 -2.5958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0983 -2.5958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6694 -3.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0450 -2.1843 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0983 -3.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3818 -3.8343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6981 -2.6879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3132 -1.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8128 -3.8343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3818 -4.6593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3818 -2.1843 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1617 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1444 -1.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0983 -5.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0963 -2.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6275 -0.7452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0983 -5.8958 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8107 -2.1843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 6 3 1 0 0 0 0 6 9 1 1 0 0 0 10 6 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 13 9 1 0 0 0 0 10 14 1 1 0 0 0 15 10 1 0 0 0 0 12 16 2 0 0 0 0 15 13 1 0 0 0 0 13 17 1 1 0 0 0 15 18 1 6 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 M END " f 0 5 6 0 1 2 3 NA 8 4 InChI=1S/C11H13BrN2O6/c12-2-1-5-3-14(11(19)13-9(5)18)10-8(17)7(16)6(4-15)20-10/h1-3,6-8,10,15-17H,4H2,(H,13,18,19)/b2-1+/t6-,7-,8+,10-/m1/s1 OC[C@H]1O[C@H]([C@@H](O)[C@@H]1O)N1C=C(\C=C\Br)C(=O)NC1=O 13 GCQYYIHYQMVWLT-HQNLTJAPSA-N 2271 C17H14Cl2N2O2 349.21 721 4.3 -4.12 24166-13-0 41.57 0 cloxazolam -azepam " -INDIGO-08151712102D 23 26 0 0 0 0 0 0 0 0999 V2000 0.4790 -0.7513 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2416 -1.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2416 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9560 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9560 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6705 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -2.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -2.9397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -1.7053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6705 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -3.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -3.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.7053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3132 -4.5263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1403 -4.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.5262 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6029 -5.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 2 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 15 20 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 M END " analog of oxazolam; structure t 12 4 1 0 2 1 1 NA 4 1 InChI=1S/C17H14Cl2N2O2/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)21(7-8-23-17)10-16(22)20-15/h1-6,9H,7-8,10H2,(H,20,22) ClC1=CC=C2NC(=O)CN3CCOC3(C2=C1)C1=C(Cl)C=CC=C1 23 ZIXNZOBDFKSQTC-UHFFFAOYSA-N 2272 C16H14F3N5O 349.317 2846 0.79 -3.55 137234-62-9 76.72 0 voriconazole 58 -conazole " -INDIGO-08151712102D 25 27 0 0 0 0 0 0 0 0999 V2000 -0.0471 -1.9735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6694 -1.5620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7616 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6694 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -3.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6694 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3839 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4760 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7595 -3.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6694 -3.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0963 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3839 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7421 -2.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1290 -1.4678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4678 -3.0666 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7595 -4.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6694 -4.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0963 -0.7370 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8128 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0963 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5733 -2.7452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8128 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -4.7289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8128 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -5.5539 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 6 0 0 0 1 4 1 6 0 0 0 1 5 1 0 0 0 0 2 6 1 1 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 2 0 0 0 0 11 18 1 0 0 0 0 11 19 2 0 0 0 0 12 20 1 0 0 0 0 13 21 2 0 0 0 0 14 22 2 0 0 0 0 16 23 2 0 0 0 0 17 23 1 0 0 0 0 19 24 1 0 0 0 0 20 24 2 0 0 0 0 21 22 1 0 0 0 0 23 25 1 0 0 0 0 M END " A triazole antifungal agent that specifically inhibits STEROL 14-ALPHA-DEMETHYLASE and CYTOCHROME P-450 CYP3A. f 12 4 0 0 3 0 5 NA 6 1 InChI=1S/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/m0/s1 C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1 17 36 BCEHBSKCWLPMDN-MGPLVRAMSA-N OFP 2273 C21H19NO4 349.386 3711 3.95 -5.11 20168-99-4 68.53 0 cinmetacin -metacin " -INDIGO-08151712102D 26 28 0 0 0 0 0 0 0 0999 V2000 -0.7144 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -2.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -5.2734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5743 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5743 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 M END " f 14 3 4 0 0 2 5 NA 5 1 InChI=1S/C21H19NO4/c1-14-17(13-21(24)25)18-12-16(26-2)9-10-19(18)22(14)20(23)11-8-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H,24,25)/b11-8+ COC1=CC2=C(C=C1)N(C(=O)\C=C\C1=CC=CC=C1)C(C)=C2CC(O)=O 19 NKPPORKKCMYYTO-DHZHZOJOSA-N 2275 C16H19N3O4S 349.41 576 -1.73 -2.65 38821-53-3 112.73 0 cefradine cef- " -INDIGO-08151712102D 25 27 0 0 0 0 0 0 0 0999 V2000 0.0757 -3.3819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6592 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6592 -1.9735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4842 -1.9735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2007 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2007 -1.5620 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2007 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9131 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7697 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9131 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4863 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9152 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6276 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 -1.5620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7697 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1987 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1987 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9131 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9131 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6276 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6276 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 -1.1485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 5 4 1 0 0 0 0 4 7 1 1 0 0 0 5 8 1 0 0 0 0 5 25 1 6 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 16 11 1 0 0 0 0 11 17 2 0 0 0 0 16 18 1 1 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 M END " A semi-synthetic cephalosporin antibiotic. f 0 7 9 0 0 3 4 NA 7 3 InChI=1S/C16H19N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1 CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)C1=CCC=CC1)C2=O)C(O)=O 19 RDLPVSKMFDYCOR-UEKVPHQBSA-N OFM 2276 C16H19N3O4S 349.41 198 -1.2 -2.76 69-53-4 112.73 0 ampicillin 156 -cillin " -INDIGO-08151712102D 24 26 0 0 1 0 0 0 0 0999 V2000 2.5600 0.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9469 1.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5600 1.8968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4620 0.6773 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6773 0.9323 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1477 0.9323 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7310 0.3489 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5279 0.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7414 1.3593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1113 -0.0209 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8977 -0.8178 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9082 0.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4915 -0.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2884 -0.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5019 0.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9186 1.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1217 0.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1477 1.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7310 2.3406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6773 1.7573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4620 2.0122 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7169 2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1649 3.4099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5239 2.9684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 6 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 6 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 5 20 1 6 0 0 0 20 21 1 0 0 0 0 2 21 1 0 0 0 0 21 22 1 1 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 M END " Semi-synthetic derivative of penicillin that functions as an orally active broad-spectrum antibiotic. f 6 7 3 0 0 3 4 NA 7 3 InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1 CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)C3=CC=CC=C3)C(=O)N2[C@H]1C(O)=O 18 78 AVKUERGKIZMTKX-NJBDSQKTSA-N OFP 2277 C24H31NO 349.518 921 5.3 -5.66 467-83-4 20.31 1 dipipanone " -INDIGO-08151712102D 26 28 0 0 0 0 0 0 0 0999 V2000 -0.5937 -2.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1208 -3.0585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5937 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5497 -3.2038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3081 -2.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8352 -2.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1208 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3081 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2621 -2.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5497 -4.0288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3081 -1.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0226 -2.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8352 -1.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5497 -3.0585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8352 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9786 -3.2038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2621 -4.4403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0226 -0.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7391 -2.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2621 -2.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5497 -3.8835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9786 -4.0288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7391 -1.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9786 -3.0585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2621 -4.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9786 -3.8835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 6 2 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 2 0 0 0 0 11 18 1 0 0 0 0 12 19 2 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 16 22 2 0 0 0 0 17 22 1 0 0 0 0 18 23 2 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 24 26 1 0 0 0 0 25 26 1 0 0 0 0 M END " piperidyl analog of methadone where piperidino group replaces dimethylamino group; RN given refers to parent cpd without isomeric designation; structure t 12 11 1 0 0 1 7 NA 2 0 InChI=1S/C24H31NO/c1-3-23(26)24(21-13-7-4-8-14-21,22-15-9-5-10-16-22)19-20(2)25-17-11-6-12-18-25/h4-5,7-10,13-16,20H,3,6,11-12,17-19H2,1-2H3 CCC(=O)C(CC(C)N1CCCCC1)(C1=CC=CC=C1)C1=CC=CC=C1 17 SVDHSZFEQYXRDC-UHFFFAOYSA-N 2278 C20H31NO2S 349.53 580 5.96 -4.67 14176-10-4 29.54 1 cetiedil -dil " -INDIGO-08151712102D 24 26 0 0 0 0 0 0 0 0999 V2000 1.6889 -2.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9744 -1.8998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4034 -1.8998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6889 -3.1362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2600 -2.3112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9744 -1.0748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6715 -1.1280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0585 -2.4054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9744 -3.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4034 -3.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4545 -1.8998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5027 -1.1280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7402 -1.8998 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9744 -4.3748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4034 -4.3748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1689 -2.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6889 -4.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8834 -1.8998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0656 -1.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3993 -2.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8107 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2243 -2.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5518 -1.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7402 -1.8998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 14 17 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 24 1 0 0 0 0 M END " t 4 15 1 0 0 1 7 NA 3 0 InChI=1S/C20H31NO2S/c22-20(23-14-13-21-11-6-1-2-7-12-21)19(18-10-15-24-16-18)17-8-4-3-5-9-17/h10,15-17,19H,1-9,11-14H2 O=C(OCCN1CCCCCC1)C(C1CCCCC1)C1=CSC=C1 15 MMNICIJVQJJHHF-UHFFFAOYSA-N 2279 C16H16ClN3O4 349.77 1603 -0.47 -3.03 76470-66-1 112.73 0 loracarbef -carbef " -INDIGO-08151712102D 25 27 0 0 0 0 0 0 0 0999 V2000 0.0757 -3.3819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6592 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 -2.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6592 -1.9734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4842 -1.9734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1986 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1986 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1986 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9131 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7697 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9131 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9131 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6275 -3.2119 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4862 -1.5620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7697 -2.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4862 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2007 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9131 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2007 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6296 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9131 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6296 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 -1.1484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 5 4 1 0 0 0 0 4 7 1 1 0 0 0 5 8 1 0 0 0 0 5 25 1 6 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 16 11 1 0 0 0 0 11 17 2 0 0 0 0 16 18 1 1 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 M END " 1-carbacephem antibiotic; has a broad spectrum of antimicrobial activity; structure given in first source; carbacephems differ from cephalosporins in the substitution of a sulfur atom in the dihydrothiazine ring with a methylene group to form a tetrahydropyridine ring f 6 5 5 0 1 3 4 NA 7 3 InChI=1S/C16H16ClN3O4/c17-9-6-7-10-12(15(22)20(10)13(9)16(23)24)19-14(21)11(18)8-4-2-1-3-5-8/h1-5,10-12H,6-7,18H2,(H,19,21)(H,23,24)/t10-,11-,12+/m1/s1 N[C@@H](C(=O)N[C@H]1[C@H]2CCC(Cl)=C(N2C1=O)C(O)=O)C1=CC=CC=C1 19 JAPHQRWPEGVNBT-UTUOFQBUSA-N OFM 2280 C17H20ClN3O3 349.82 267 1.54 -2.96 123040-69-7 61.88 0 azasetron -setron " -INDIGO-08151712102D 25 28 0 0 0 0 0 0 0 0999 V2000 0.0020 -4.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -4.4607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -4.4607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -3.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -2.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -2.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -4.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4268 -3.2242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8537 -4.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4381 -3.8711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -2.8025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4268 -1.5619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -1.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1392 -2.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 -1.5640 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8537 -3.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9038 -3.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4268 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1392 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 -1.5640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -3.6367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 2 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 2 0 0 0 0 11 18 1 0 0 0 0 12 17 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 18 23 1 0 0 0 0 23 24 2 0 0 0 0 5 25 1 0 0 0 0 M END " a selective 5-HT3 receptor antagonist; structure given in first source t 6 9 2 0 1 2 2 NA 6 1 InChI=1S/C17H20ClN3O3/c1-20-14-7-11(18)6-12(16(14)24-9-15(20)22)17(23)19-13-8-21-4-2-10(13)3-5-21/h6-7,10,13H,2-5,8-9H2,1H3,(H,19,23) CN1C(=O)COC2=C(C=C(Cl)C=C12)C(=O)NC1CN2CCC1CC2 23 WUKZPHOXUVCQOR-UHFFFAOYSA-N 2282 C16H18N2O5S 350.39 2083 1.94 -2.89 87-08-1 95.94 0 phenoxymethylpenicillin 114 -cillin " -INDIGO-08151712102D 24 26 0 0 1 0 0 0 0 0999 V2000 -5.0414 3.6436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5921 2.9517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3272 2.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9509 3.4709 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2590 3.0216 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4621 2.8080 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7477 3.2205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0332 2.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0332 1.9830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3187 3.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3957 2.8080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1102 3.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1102 4.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8247 4.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5392 4.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5392 3.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8247 2.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6757 2.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2632 1.2967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4726 2.2247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2964 2.1815 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7457 1.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3712 0.7545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5696 1.5328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 6 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 5 20 1 6 0 0 0 20 21 1 0 0 0 0 2 21 1 0 0 0 0 21 22 1 1 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 M END " A broad-spectrum penicillin antibiotic used orally in the treatment of mild to moderate infections by susceptible gram-positive organisms. f 6 7 3 0 0 3 5 NA 7 2 InChI=1S/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1 CC1(C)S[C@@H]2[C@H](NC(=O)COC3=CC=CC=C3)C(=O)N2[C@H]1C(O)=O 18 94 BPLBGHOLXOTWMN-MBNYWOFBSA-N OFP 2283 C15H18N4O4S 350.39 365 -7.64 -2.17 120410-24-4 102.37 0 biapenem -penem " -INDIGO-08151712102D 28 31 0 0 0 0 0 0 0 0999 V2000 -2.0625 -3.5946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8875 -3.5946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8875 -4.4196 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0625 -4.4196 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2779 -4.6746 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7930 -4.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2779 -3.3397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2226 -4.0072 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 -3.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4556 -3.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6271 -2.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9127 -1.9870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2996 -2.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0842 -1.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9047 -1.0939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2402 -1.8475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0229 -2.5551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5749 -1.9420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2159 -2.3836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4709 -3.0113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7125 -4.4196 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1250 -5.1341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1250 -3.7052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 -5.2446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8875 -5.2446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0230 -5.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6904 -5.3891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4990 -5.2165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 1 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 7 1 0 0 0 0 4 5 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 12 14 1 0 0 0 0 7 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 2 20 2 0 0 0 0 3 21 1 0 0 0 0 21 22 1 6 0 0 0 21 23 1 0 0 0 0 4 24 1 1 0 0 0 3 25 1 6 0 0 0 5 26 1 6 0 0 0 5 27 1 1 0 0 0 21 28 1 1 0 0 0 M CHG 2 11 1 19 -1 M END " f 2 9 4 0 0 2 4 NA 8 1 InChI=1S/C15H18N4O4S/c1-7-11-10(8(2)20)14(21)19(11)12(15(22)23)13(7)24-9-3-17-5-16-6-18(17)4-9/h5-11,20H,3-4H2,1-2H3/t7-,8-,10-,11-/m1/s1 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(SC3CN4C=NC=[N+]4C3)=C(N2C1=O)C([O-])=O 19 MRMBZHPJVKCOMA-YJFSRANCSA-N 2284 C18H26N2O5 350.415 3161 1.1 -3.88 65717-97-7 106.94 0 disofenin -fenin " -INDIGO-08151712102D 25 25 0 0 0 0 0 0 0 0999 V2000 1.0707 -3.8834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.4719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -5.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -3.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -2.6469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -5.4577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -5.4577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.4719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -5.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -6.2827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -5.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -6.2827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -3.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -5.4577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -4.2191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -6.6941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -5.4577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -4.2191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.4719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -3.8834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.6469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 2 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 17 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 24 1 0 0 0 0 21 25 2 0 0 0 0 M END " f 6 9 3 0 0 3 9 NA 7 3 InChI=1S/C18H26N2O5/c1-11(2)13-6-5-7-14(12(3)4)18(13)19-15(21)8-20(9-16(22)23)10-17(24)25/h5-7,11-12H,8-10H2,1-4H3,(H,19,21)(H,22,23)(H,24,25) CC(C)C1=CC=CC(C(C)C)=C1NC(=O)CN(CC(O)=O)CC(O)=O 10 UDUSOMRJOPCWHT-UHFFFAOYSA-N OFM 2286 C22H26N2O2 350.462 2828 4.83 -4.14 42971-09-5 34.47 0 vinpocetine vin- " -INDIGO-08151712102D 27 31 0 0 0 0 0 0 0 0999 V2000 2.1379 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -3.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -3.2232 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7085 -3.6389 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4232 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1358 -3.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -3.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -4.4702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1358 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -2.3897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -3.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -4.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -4.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4293 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4293 -3.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 -3.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8546 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8546 -3.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8546 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -2.8136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 1 0 0 0 4 3 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 27 1 1 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 14 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 2 0 0 0 0 16 17 1 0 0 0 0 16 21 2 0 0 0 0 17 22 2 0 0 0 0 19 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 24 25 2 0 0 0 0 M END " whole issue of Arzneim Forsch (23 articles) discuss this drug; Arzneim Forsch 26(10a);1976; RN given refers to parent cpd with unspecified isomeric designation f 8 11 3 0 0 1 4 NA 4 0 InChI=1S/C22H26N2O2/c1-3-22-11-7-12-23-13-10-16-15-8-5-6-9-17(15)24(19(16)20(22)23)18(14-22)21(25)26-4-2/h5-6,8-9,14,20H,3-4,7,10-13H2,1-2H3/t20-,22+/m1/s1 CCOC(=O)C1=C[C@]2(CC)CCCN3CCC4=C([C@H]23)N1C1=CC=CC=C41 25 DDNCQMVWWZOMLN-IRLDBZIGSA-N 2287 C9H6INO4S 351.11 3287 0.19 -2.85 547-91-1 87.49 0 loretin " -INDIGO-08151712102D 16 17 0 0 0 0 0 0 0 0999 V2000 -0.3561 -4.0480 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0573 -4.7623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4687 -4.0480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0703 -4.4594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3561 -3.2233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3581 -2.8078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0683 -2.8078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3581 -1.9769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0703 -3.2233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0683 -1.9769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3561 -1.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0703 -1.5615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -2.8078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -1.5636 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.3561 -0.7368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -1.9769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 16 1 0 0 0 0 M END " f 9 0 0 0 1 0 1 NA 5 2 InChI=1S/C9H6INO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15) OC1=C2N=CC=CC2=C(C=C1I)S(O)(=O)=O 13 ZBJWWKFMHOAPNS-UHFFFAOYSA-N 2293 C16H21N3O4S 351.42 1025 -1.09 -2.65 26774-90-3 112.73 0 epicillin -cillin " -INDIGO-08151712102D 25 27 0 0 0 0 0 0 0 0999 V2000 3.2631 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9776 -2.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2631 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5466 -2.7984 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1321 -2.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5466 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1321 -1.9734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3071 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8404 -1.5620 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3071 -1.9734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2743 -3.3819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4074 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1218 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8363 -1.5620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1218 -2.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8363 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5507 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5507 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2631 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2631 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9796 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9796 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1321 -1.1484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9591 -1.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2611 -2.3859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 1 1 6 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 7 5 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 9 1 0 0 0 0 10 7 1 0 0 0 0 7 23 1 6 0 0 0 10 8 1 0 0 0 0 8 11 2 0 0 0 0 10 12 1 1 0 0 0 12 13 1 0 0 0 0 14 13 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 1 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 M END " semisynthetic penicillin type antibiotic; minor descriptor (75-85); on-line & Index Medicus search AMPICILLIN/AA (75-85); RN given refers to (2s(2alpha,5alpha,6beta(S*)))-isomer f 0 9 7 0 0 3 4 NA 7 3 InChI=1S/C16H21N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-4,7,9-11,14H,5-6,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1 CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)C3=CCC=CC3)C(=O)N2[C@H]1C(O)=O 18 RPBAFSBGYDKNRG-NJBDSQKTSA-N 2288 C17H19F2N3O3 351.354 1594 0.14 -3.52 98079-51-7 72.88 0 lomefloxacin -floxacin " -INDIGO-08151712102D 25 27 0 0 0 0 0 0 0 0999 V2000 1.4273 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1420 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4273 -1.9740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7147 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7147 -3.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -3.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4273 -3.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -3.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -1.1488 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7106 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8546 -3.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4273 -4.4621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7106 -3.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -1.9781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5692 -3.2211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8546 -4.4600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -3.6348 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1399 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1399 -0.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5713 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -1.1529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 22 20 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 25 1 0 0 0 0 M END " A synthetic broad-spectrum fluoroquinolone with antibacterial activity. Lomefloxacin inhibits DNA gyrase, a type II topoisomerase involved in the induction or relaxation of supercoiling during DNA replication. This inhibition leads to a decrease in DNA synthesis during bacterial replication, resulting in cell growth inhibition and eventually cell lysis. t 6 7 4 0 2 2 3 NA 6 2 InChI=1S/C17H19F2N3O3/c1-3-21-8-11(17(24)25)16(23)10-6-12(18)15(13(19)14(10)21)22-5-4-20-9(2)7-22/h6,8-9,20H,3-5,7H2,1-2H3,(H,24,25) CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(N3CCNC(C)C3)C(F)=C12 17 ZEKZLJVOYLTDKK-UHFFFAOYSA-N OFM 2289 C19H20F3NO2 351.369 307 4.89 -5.44 23602-78-0 38.33 0 benfluorex -orex " -INDIGO-08151712102D 25 26 0 0 0 0 0 0 0 0999 V2000 -1.4281 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8582 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8582 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2842 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -1.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9982 -1.9723 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6975 -3.0996 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.8730 -3.0996 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 -3.2101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2862 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2862 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9982 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9982 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 M END " t 12 6 1 0 3 1 9 NA 3 1 InChI=1S/C19H20F3NO2/c1-14(12-15-6-5-9-17(13-15)19(20,21)22)23-10-11-25-18(24)16-7-3-2-4-8-16/h2-9,13-14,23H,10-12H2,1H3 CC(CC1=CC(=CC=C1)C(F)(F)F)NCCOC(=O)C1=CC=CC=C1 14 CJAVTWRYCDNHSM-UHFFFAOYSA-N 2290 C20H21N3O3 351.406 3785 2.14 -2.57 19395-58-5 53.09 0 moquizone " -INDIGO-08151712102D 26 29 0 0 0 0 0 0 0 0999 V2000 -0.3624 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3521 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0768 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3624 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0666 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0748 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3501 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0666 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0748 -3.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3501 -3.2202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3624 -3.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0666 -3.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3624 -4.4608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -3.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0666 -4.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 -3.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 -4.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4955 -3.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4955 -4.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 12 15 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 16 21 1 0 0 0 0 17 21 2 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 M END " f 12 6 2 0 0 2 3 NA 6 0 InChI=1S/C20H21N3O3/c24-19(14-21-10-12-26-13-11-21)23-15-22(16-6-2-1-3-7-16)20(25)17-8-4-5-9-18(17)23/h1-9H,10-15H2 O=C(CN1CCOCC1)N1CN(C(=O)C2=CC=CC=C12)C1=CC=CC=C1 24 VCRQLDNIOXNDMT-UHFFFAOYSA-N 2291 C14H13N3O4S2 351.4 1676 2.44 -3.36 71125-38-7 99.6 0 meloxicam 149 -icam " -INDIGO-08151712102D 23 25 0 0 0 0 0 0 0 0999 V2000 -0.7945 -2.5863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7945 -3.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5071 -3.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0819 -3.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5071 -4.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2197 -3.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6328 -3.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0819 -4.6586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7945 -5.0743 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2197 -5.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9324 -3.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6328 -2.5883 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3495 -3.8272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6328 -5.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3249 -5.7070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2642 -5.7070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9324 -4.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3495 -2.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0027 -2.6805 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6157 -1.4047 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6846 -2.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4470 -1.4047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9324 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 2 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 9 16 2 0 0 0 0 10 17 1 0 0 0 0 11 17 2 0 0 0 0 12 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 M END " Meloxicam is a nonsteroidal anti-inflammatory drug (NSAID) that exhibits anti-inflammatory, analgesic, and antipyretic activities in animal models. The mechanism of action of meloxicam, like that of other NSAIDs, may be related to prostaglandin synthetase (cyclo-oxygenase) inhibition. f 9 2 3 0 0 1 2 NA 7 2 InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19) CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=CC=CC=C2S1(=O)=O 20 114 ZRVUJXDFFKFLMG-UHFFFAOYSA-N OFP 2292 C19H21N5O2 351.41 2200 -0.35 -2.71 28797-61-7 68.78 0 pirenzepine -zepine " -INDIGO-08151712102D 26 29 0 0 0 0 0 0 0 0999 V2000 -0.0020 -4.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7201 -4.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7160 -4.6745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -3.4369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7201 -5.4847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -3.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7099 -3.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 -5.8979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4320 -5.8979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -2.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4259 -3.4369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7099 -2.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4218 -3.4369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 -6.7223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4320 -6.7223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4173 -1.4197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4259 -1.7757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1378 -3.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4132 -1.4197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4218 -1.7757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1358 -3.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7181 -7.1335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1378 -2.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8756 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1358 -2.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7181 -7.9580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 2 0 0 0 0 12 19 1 0 0 0 0 12 20 2 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 15 22 1 0 0 0 0 16 19 1 0 0 0 0 17 23 2 0 0 0 0 18 23 1 0 0 0 0 19 24 2 0 0 0 0 20 25 1 0 0 0 0 21 25 2 0 0 0 0 22 26 1 0 0 0 0 M END " An antimuscarinic agent that inhibits gastric secretion at lower doses than are required to affect gastrointestinal motility, salivary, central nervous system, cardiovascular, ocular, and urinary function. It promotes the healing of duodenal ulcers and due to its cytoprotective action is beneficial in the prevention of duodenal ulcer recurrence. It also potentiates the effect of other antiulcer agents such as CIMETIDINE and RANITIDINE. It is generally well tolerated by patients. f 11 6 2 0 0 2 2 NA 7 1 InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26) CN1CCN(CC(=O)N2C3=CC=CC=C3C(=O)NC3=C2N=CC=C3)CC1 24 RMHMFHUVIITRHF-UHFFFAOYSA-N 2294 C19H29NO5 351.443 922 1.75 -3.78 52365-63-6 84.86 0 dipivefrine -frine " -INDIGO-08151712102D 25 25 0 0 0 0 0 0 0 0999 V2000 -1.4289 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8496 -1.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 13 15 1 0 0 0 0 16 13 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 19 24 1 0 0 0 0 24 25 1 0 0 0 0 M END " used in treatment of both primary & open angle glaucoma; RN given refers to (+-)-isomer t 6 11 2 0 0 2 9 NA 6 2 InChI=1S/C19H29NO5/c1-18(2,3)16(22)24-14-9-8-12(13(21)11-20-7)10-15(14)25-17(23)19(4,5)6/h8-10,13,20-21H,11H2,1-7H3 CNCC(O)C1=CC(OC(=O)C(C)(C)C)=C(OC(=O)C(C)(C)C)C=C1 10 OCUJLLGVOUDECM-UHFFFAOYSA-N OFM 2295 C22H25NO3 351.446 3580 6.38 -5.79 94497-51-5 66.4 1 tamibarotene -arotene " -INDIGO-08151712102D 26 28 0 0 0 0 0 0 0 0999 V2000 -1.7384 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4529 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4529 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7384 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0239 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0239 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1673 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8818 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8818 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1673 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3095 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4050 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1195 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8340 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5485 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5485 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8340 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1195 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4050 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2629 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2629 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9774 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7507 -1.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5840 -1.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7507 -4.7084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5840 -4.7084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 3 7 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 14 1 0 0 0 0 13 18 2 0 0 0 0 12 19 2 0 0 0 0 16 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 M END " has retinoid-binding activity f 12 8 2 0 0 2 3 NA 4 2 InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-16(9-10-17(18)21)23-19(24)14-5-7-15(8-6-14)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26) CC1(C)CCC(C)(C)C2=CC(NC(=O)C3=CC=C(C=C3)C(O)=O)=CC=C12 19 MUTNCGKQJGXKEM-UHFFFAOYSA-N 2296 C22H25NO3 351.446 2194 3.66 -4.35 23744-24-3 38.77 0 pipoxolan " -INDIGO-08151712102D 26 29 0 0 0 0 0 0 0 0999 V2000 -1.9039 -2.6982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1193 -2.9531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4519 -2.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8644 -3.7377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2156 -2.9531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0591 -1.9098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0469 -1.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0394 -3.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8464 -2.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8792 -1.1046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4668 -1.0393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7781 -1.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4456 -4.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4537 -1.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4865 -0.5462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0618 -0.3206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1831 -1.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2660 -4.3189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2737 -0.7929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7631 -0.3119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7510 -4.9864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5714 -4.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4154 -5.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0564 -5.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9003 -6.4075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7208 -6.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 26 1 0 0 0 0 M END " synonyms BR-18 & rowapraxin refer to HCl; structure f 12 9 1 0 0 1 5 NA 4 0 InChI=1S/C22H25NO3/c24-21-22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)26-20(25-21)14-17-23-15-8-3-9-16-23/h1-2,4-7,10-13,20H,3,8-9,14-17H2 O=C1OC(CCN2CCCCC2)OC1(C1=CC=CC=C1)C1=CC=CC=C1 22 DXSUDONPFZKWOO-UHFFFAOYSA-N 2297 C21H21NO2S 351.46 2571 6.08 -5.67 118292-40-3 39.19 1 tazarotene 26 -arotene " -INDIGO-08151712102D 25 27 0 0 0 0 0 0 0 0999 V2000 -1.9152 -4.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6296 -4.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6296 -5.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9152 -5.9518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2007 -5.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2007 -4.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3441 -5.9518 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0586 -5.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0586 -4.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3441 -4.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4862 -4.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2282 -3.8893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9427 -3.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6572 -3.8893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3717 -3.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3717 -2.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6572 -2.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9427 -2.6518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0861 -2.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0861 -1.4143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8006 -2.6518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5151 -2.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2296 -2.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9275 -3.7184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7608 -3.7184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 3 7 1 0 0 0 0 6 11 1 0 0 0 0 11 12 3 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 14 1 0 0 0 0 13 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 M END " a topical acetylenic retinoid; a topical kerytolytic f 11 7 1 2 0 1 5 NA 3 0 InChI=1S/C21H21NO2S/c1-4-24-20(23)16-7-9-17(22-14-16)8-5-15-6-10-19-18(13-15)21(2,3)11-12-25-19/h6-7,9-10,13-14H,4,11-12H2,1-3H3 CCOC(=O)C1=CN=C(C=C1)C#CC1=CC=C2SCCC(C)(C)C2=C1 19 21 OGQICQVSFDPSEI-UHFFFAOYSA-N OFP 2298 C23H29NO2 351.49 3435 3.88 -4.87 467-84-5 29.54 0 phenadoxone " -INDIGO-08151712102D 26 28 0 0 0 0 0 0 0 0999 V2000 -0.5937 -2.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1208 -3.0585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5937 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5497 -3.2038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3081 -2.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8352 -2.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1208 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3081 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2621 -2.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5497 -4.0288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3081 -1.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0226 -2.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8352 -1.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5497 -3.0585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8352 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9786 -3.2038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2621 -4.4403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0226 -0.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7391 -2.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5497 -3.8835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2621 -2.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9786 -4.0288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7391 -1.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2621 -4.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9786 -3.0585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9786 -3.8835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 6 2 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 2 0 0 0 0 11 18 1 0 0 0 0 12 19 2 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 16 22 2 0 0 0 0 17 22 1 0 0 0 0 18 23 2 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 24 26 1 0 0 0 0 25 26 1 0 0 0 0 M END " t 12 10 1 0 0 1 7 NA 3 0 InChI=1S/C23H29NO2/c1-3-22(25)23(20-10-6-4-7-11-20,21-12-8-5-9-13-21)18-19(2)24-14-16-26-17-15-24/h4-13,19H,3,14-18H2,1-2H3 CCC(=O)C(CC(C)N1CCOCC1)(C1=CC=CC=C1)C1=CC=CC=C1 17 LOXCOAXRHYDLOW-UHFFFAOYSA-N 2299 C19H18ClN5 351.84 93 2.12 -3.72 37115-32-5 46.31 0 adinazolam -azepam " -INDIGO-08151712102D 25 28 0 0 0 0 0 0 0 0999 V2000 0.0021 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -1.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7104 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.2079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -3.6214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -3.6214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -4.4464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -4.4464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3132 -5.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.6214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1423 -5.2080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4012 -5.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.4464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1157 -5.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4012 -6.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -4.8579 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8302 -5.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1157 -6.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8302 -6.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 19 2 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 M END " f 14 4 1 0 1 1 3 NA 5 0 InChI=1S/C19H18ClN5/c1-24(2)12-18-23-22-17-11-21-19(13-6-4-3-5-7-13)15-10-14(20)8-9-16(15)25(17)18/h3-10H,11-12H2,1-2H3 CN(C)CC1=NN=C2CN=C(C3=CC=CC=C3)C3=CC(Cl)=CC=C3N12 22 GJSLOMWRLALDCT-UHFFFAOYSA-N 2300 C10H8O10S2 352.28 3573 -2.02 -3.15 29334-07-4 153.5 0 sulmarin " -INDIGO-08151712102D 22 23 0 0 0 0 0 0 0 0999 V2000 1.4273 -3.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4273 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7147 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7147 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4273 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7106 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8546 -0.7392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7106 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4191 -2.4082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -0.7392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4191 -3.2334 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 -1.1529 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8307 -3.9481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2443 -3.2334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6962 -3.6327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5535 -1.8675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7283 -1.8675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -0.7392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 M END " f 6 1 3 0 0 1 4 NA 10 2 InChI=1S/C10H8O10S2/c1-5-2-10(11)18-7-4-9(20-22(15,16)17)8(3-6(5)7)19-21(12,13)14/h2-4H,1H3,(H,12,13,14)(H,15,16,17) CC1=CC(=O)OC2=CC(OS(O)(=O)=O)=C(OS(O)(=O)=O)C=C12 18 SZNQDPUZKFSCNG-UHFFFAOYSA-N 2301 C18H19F3N2S 352.42 2742 5.81 -5.29 146-54-3 6.48 1 triflupromazine " -INDIGO-08151712102D 24 26 0 0 0 0 0 0 0 0999 V2000 -4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.8875 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 2.0625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 2.0625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 7 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 M END " A phenothiazine used as an antipsychotic agent and as an antiemetic. f 12 6 0 0 3 0 5 NA 2 0 InChI=1S/C18H19F3N2S/c1-22(2)10-5-11-23-14-6-3-4-7-16(14)24-17-9-8-13(12-15(17)23)18(19,20)21/h3-4,6-9,12H,5,10-11H2,1-2H3 CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F 16 XSCGXQMFQXDFCW-UHFFFAOYSA-N OFM 2302 C17H28N4O4 352.435 3484 0.22 -1.86 78664-73-0 121.6 0 posatirelin -tirelin " -INDIGO-08151712102D 27 28 0 0 0 0 0 0 0 0999 V2000 1.6173 -3.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9028 -3.8528 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3317 -3.8528 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1883 -3.4413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5261 -3.8528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5261 -4.6778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2406 -3.4413 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3338 -4.6778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2406 -2.6163 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9530 -3.8528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9530 -2.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6695 -3.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9530 -1.3777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6695 -2.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2406 -4.2663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6173 -2.6163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1190 -4.9308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6022 -4.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1157 -3.5959 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3687 -2.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8152 -2.1989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1753 -2.6372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3194 -4.4361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4862 -4.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2726 -5.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8560 -5.8164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4757 -5.4465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 5 1 6 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 14 1 0 0 0 0 7 15 1 1 0 0 0 1 16 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 3 19 1 0 0 0 0 8 17 1 0 0 0 0 3 8 1 0 0 0 0 19 20 1 6 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 2 23 1 1 0 0 0 2 24 1 6 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 M END " stimulates oxygen consumption f 0 13 4 0 0 4 6 NA 8 3 InChI=1S/C17H28N4O4/c1-10(2)9-12(17(25)21-8-4-6-13(21)15(18)23)20-16(24)11-5-3-7-14(22)19-11/h10-13H,3-9H2,1-2H3,(H2,18,23)(H,19,22)(H,20,24)/t11-,12-,13-/m0/s1 CC(C)C[C@H](NC(=O)[C@@H]1CCCC(=O)N1)C(=O)N1CCC[C@H]1C(N)=O 15 DPNGIIPSQYKWQA-AVGNSLFASA-N 2303 C22H26NO3 352.453 676 -0.05 -6.01 7020-55-5 46.53 0 clidinium 12 -clidinium " -INDIGO-08151712102D 26 29 0 0 0 0 0 0 0 0999 V2000 0.7124 -3.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -3.6337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -4.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -3.2202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.9837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -4.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -4.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8558 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -5.2838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -5.2838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -1.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8558 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -5.6952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4402 -2.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -1.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9059 -2.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 M CHG 1 23 1 M END " a synthetic anticholinergic agent that has antispasmodic and antisecretory effect on the gastrointestinal tract f 12 9 1 0 0 1 5 NA 4 1 InChI=1S/C22H26NO3/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,17,20,25H,12-16H2,1H3/q+1 C[N+]12CCC(CC1)C(C2)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1 23 12 HOOSGZJRQIVJSZ-UHFFFAOYSA-N OFP 2304 C20H32O5 352.471 1034 2.08 -3.41 35121-78-9 86.99 0 epoprostenol 6 -prost- " -INDIGO-08151712102D 27 28 0 0 0 0 0 0 0 0999 V2000 -1.0734 -4.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -4.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -4.0395 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5032 -4.4513 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0734 -4.0395 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3585 -3.2140 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2181 -4.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -5.2768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -3.2140 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5032 -4.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -2.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9330 -4.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7883 -2.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6479 -4.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3628 -4.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0777 -4.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9330 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6479 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3628 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0777 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3628 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -4.8651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -2.3885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 4 2 1 0 0 0 0 3 1 1 1 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 1 0 0 0 9 5 1 0 0 0 0 5 10 1 0 0 0 0 5 26 1 1 0 0 0 6 11 1 6 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 27 1 1 0 0 0 10 15 1 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 M END " A prostaglandin that is a powerful vasodilator and inhibits platelet aggregation. It is biosynthesized enzymatically from PROSTAGLANDIN ENDOPEROXIDES in human vascular tissue. The sodium salt has been also used to treat primary pulmonary hypertension (HYPERTENSION, PULMONARY). f 0 15 5 0 0 1 10 NA 5 3 InChI=1S/C20H32O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,14,16-19,21-22H,2-7,9,12-13H2,1H3,(H,23,24)/b11-10+,15-8-/t14-,16+,17+,18+,19-/m0/s1 CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@@H]2O\C(C[C@H]12)=C/CCCC(O)=O 12 3 KAQKFAOMNZTLHT-OZUDYXHBSA-N OFP 2305 C20H32O5 352.471 913 2.01 -3.9 363-24-6 94.83 0 dinoprostone 3 -prost- " -INDIGO-08151712102D 25 25 0 0 0 0 0 0 0 0999 V2000 -0.6199 -1.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3339 -1.5835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6199 -2.8213 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1584 -1.5835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0327 -3.3267 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3033 -3.3267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8786 -1.9845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7468 -2.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2332 -4.0980 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0868 -3.0709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0639 -4.0980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5926 -1.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4608 -3.3267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2394 -4.7731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3148 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1748 -2.9134 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0268 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8888 -3.3267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1748 -2.0889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7490 -1.9600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0268 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6029 -2.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3189 -3.3267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0329 -2.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7470 -3.3267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 1 1 6 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 1 0 0 0 9 5 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 11 1 0 0 0 0 9 14 1 6 0 0 0 12 15 1 0 0 0 0 16 13 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 1 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 M END " The most common and most biologically active of the mammalian prostaglandins. It exhibits most biological activities characteristic of prostaglandins and has been used extensively as an oxytocic agent. The compound also displays a protective effect on the intestinal mucosa. f 0 14 6 0 0 2 12 NA 5 3 InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1 CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=O 8 3 XEYBRNLFEZDVAW-ARSRFYASSA-N OFP 2306 C19H32N2O4 352.475 3023 4.42 -3.45 3818-62-0 74.02 0 betoxycaine -caine " -INDIGO-08151712102D 25 25 0 0 0 0 0 0 0 0999 V2000 -0.3562 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6449 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6449 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3594 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6449 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3594 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0738 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3594 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0738 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 M END " f 6 12 1 0 0 1 14 NA 6 1 InChI=1S/C19H32N2O4/c1-4-7-11-24-18-9-8-16(15-17(18)20)19(22)25-14-13-23-12-10-21(5-2)6-3/h8-9,15H,4-7,10-14,20H2,1-3H3 CCCCOC1=C(N)C=C(C=C1)C(=O)OCCOCCN(CC)CC 8 CXYOBRKOFHQONJ-UHFFFAOYSA-N 2307 C22H28N2O2 352.478 1007 3.52 -4.94 66778-36-7 41.57 0 encainide " -INDIGO-08151712102D 27 29 0 0 0 0 0 0 0 0999 V2000 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -6.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -9.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -8.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 20 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 20 25 1 0 0 0 0 25 26 1 0 0 0 0 20 27 1 0 0 0 0 M END " One of the ANTI-ARRHYTHMIA AGENTS, it blocks VOLTAGE-GATED SODIUM CHANNELS and slows conduction within the His-Purkinje system and MYOCARDIUM. t 12 9 1 0 0 1 6 NA 4 1 InChI=1S/C22H28N2O2/c1-24-16-6-5-8-19(24)13-10-17-7-3-4-9-21(17)23-22(25)18-11-14-20(26-2)15-12-18/h3-4,7,9,11-12,14-15,19H,5-6,8,10,13,16H2,1-2H3,(H,23,25) COC1=CC=C(C=C1)C(=O)NC1=CC=CC=C1CCC1CCCCN1C 18 PJWPNDMDCLXCOM-UHFFFAOYSA-N 2308 C22H28N2O2 352.478 220 3.1 -4.46 144-14-9 55.56 0 anileridine -eridine " -INDIGO-08151712102D 26 28 0 0 0 0 0 0 0 0999 V2000 -1.7871 -4.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -5.0093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -5.0093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -4.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3480 -5.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -2.3869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M END " minor descriptor (64-86); on line & INDEX MEDICUS search ISONIPECOTIC ACIDS (68-86); RN given refers to parent cpd f 12 9 1 0 0 1 7 NA 4 1 InChI=1S/C22H28N2O2/c1-2-26-21(25)22(19-6-4-3-5-7-19)13-16-24(17-14-22)15-12-18-8-10-20(23)11-9-18/h3-11H,2,12-17,23H2,1H3 CCOC(=O)C1(CCN(CCC2=CC=C(N)C=C2)CC1)C1=CC=CC=C1 18 LKYQLAWMNBFNJT-UHFFFAOYSA-N OFM 2309 C24H32O2 352.518 3823 5.77 -5.55 2487-63-0 26.3 1 quinbolone -bolone " -INDIGO-08151712102D 29 33 0 0 0 0 0 0 0 0999 V2000 -1.3805 -3.5811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3805 -4.4054 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6667 -3.9902 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3805 -5.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0922 -3.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0450 -4.4054 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6667 -3.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6667 -5.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0922 -5.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8040 -4.4054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7567 -3.9902 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0450 -5.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0450 -2.7426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8040 -5.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7567 -3.1598 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1802 -3.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5178 -5.6468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7567 -2.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4685 -2.7426 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1802 -3.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4685 -1.9184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1822 -1.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4502 -0.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8347 -2.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2805 -0.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5178 -1.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0450 -3.5811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6667 -4.8144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7567 -4.8144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 28 1 6 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 27 1 1 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 9 14 1 0 0 0 0 10 14 1 0 0 0 0 15 11 1 0 0 0 0 11 16 1 0 0 0 0 11 29 1 6 0 0 0 15 13 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 1 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 1 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 26 1 0 0 0 0 M END " f 0 17 7 0 0 1 2 NA 2 0 InChI=1S/C24H32O2/c1-23-13-11-17(25)15-16(23)7-8-19-20-9-10-22(26-18-5-3-4-6-18)24(20,2)14-12-21(19)23/h5,11,13,15,19-22H,3-4,6-10,12,14H2,1-2H3/t19-,20-,21-,22-,23-,24-/m0/s1 C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@@H]2OC1=CCCC1 26 IUVKMZGDUIUOCP-BTNSXGMBSA-N 2310 C17H12ClF3N2O 352.74 1348 3.94 -5.32 23092-17-3 32.67 0 halazepam -azepam " -INDIGO-08151712102D 24 26 0 0 0 0 0 0 0 0999 V2000 -0.7145 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.6879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.8629 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8404 -0.7370 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0154 -0.7370 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.6879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2866 -4.6880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -4.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1157 -4.6880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4279 -5.0995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4279 -5.9245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1444 -4.6880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.3379 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1444 -6.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8568 -5.0995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8568 -5.9245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 12 16 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 18 2 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 M END " f 12 3 2 0 4 2 3 NA 3 0 InChI=1S/C17H12ClF3N2O/c18-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)22-9-15(24)23(14)10-17(19,20)21/h1-8H,9-10H2 FC(F)(F)CN1C2=CC=C(Cl)C=C2C(=NCC1=O)C1=CC=CC=C1 19 WYCLKVQLVUQKNZ-UHFFFAOYSA-N OFM 2311 C17H17ClO6 352.77 1331 2.05 -3.84 126-07-8 71.06 0 griseofulvin 17 " -INDIGO-08151712102D 25 27 0 0 0 0 0 0 0 0999 V2000 3.1396 -1.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4246 -2.3444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4246 -3.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1396 -3.5819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8546 -3.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8546 -2.3444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1396 -1.1069 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1396 -4.4069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7096 -1.9319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6383 -3.4238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1242 -2.7569 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6383 -2.0877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5367 -3.4719 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3617 -3.4719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7742 -2.7569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3617 -2.0419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5367 -2.0419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5992 -2.7569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1242 -1.3269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1242 -4.4069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6383 -4.2488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0408 -4.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9946 -2.3444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4246 -4.8194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5367 -0.6119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 5 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 4 8 1 0 0 0 0 2 9 1 0 0 0 0 5 10 1 0 0 0 0 11 10 1 1 0 0 0 11 12 1 6 0 0 0 6 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 11 17 1 0 0 0 0 15 18 2 0 0 0 0 17 19 1 0 0 0 0 13 20 1 6 0 0 0 10 21 2 0 0 0 0 13 22 1 1 0 0 0 9 23 1 0 0 0 0 8 24 1 0 0 0 0 19 25 1 0 0 0 0 M END " An antifungal agent used in the treatment of TINEA infections. f 6 7 4 0 1 2 3 NA 6 0 InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3/t8-,17+/m1/s1 COC1=CC(OC)=C(Cl)C2=C1C(=O)[C@]1(O2)[C@H](C)CC(=O)C=C1OC 17 12 DDUHZTYCFQRHIY-RBHXEPJQSA-N OFP 2312 C19H15NO6 353.33 48 2.64 -4.52 152-72-7 106.74 0 acenocoumarol -arol " -INDIGO-03252019382D 27 29 0 0 0 0 0 0 0 0999 V2000 0.6046 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1099 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8244 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5389 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5389 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2533 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2533 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5389 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8244 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1099 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9678 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6823 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6823 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9678 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3190 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6046 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3190 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0335 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0335 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7480 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7480 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4624 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4734 -2.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2599 -3.0303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8433 -3.6136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5370 -3.2438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6121 -2.3045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 6 14 1 0 0 0 0 16 1 2 0 0 0 0 1 17 1 0 0 0 0 15 16 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 15 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 2 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 2 27 1 0 0 0 0 M CHG 2 20 1 22 -1 M END " A coumarin that is used as an anticoagulant. Its actions and uses are similar to those of WARFARIN. (From Martindale, The Extra Pharmacopoeia, 30th ed, p233) t 12 2 4 0 0 2 5 NA 8 2 InChI=1S/C19H15NO6/c1-11(21)10-15(12-6-8-13(9-7-12)20(24)25)17-18(22)14-4-2-3-5-16(14)26-19(17)23/h2-9,15,22H,10H2,1H3 CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=C(OC1=O)C=CC=C2 20 VABCILAOYCMVPS-UHFFFAOYSA-N 2315 C22H27NO3 353.462 3733 3.91 -4.36 467-86-7 38.77 0 dioxaphetyl butyrate " -INDIGO-08151712102D 26 28 0 0 0 0 0 0 0 0999 V2000 -0.5937 -2.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1208 -2.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5937 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5497 -3.0912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3081 -2.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8352 -2.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1208 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3081 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2621 -2.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5497 -3.9162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3081 -1.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0226 -2.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5497 -2.9479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8352 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9786 -3.0912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2621 -4.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0226 -0.8844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7391 -2.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5497 -3.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2621 -2.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5497 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9786 -3.9162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7391 -1.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2621 -4.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9786 -2.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9786 -3.7729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 15 22 2 0 0 0 0 16 22 1 0 0 0 0 17 23 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 24 26 1 0 0 0 0 25 26 1 0 0 0 0 M END " f 12 9 1 0 0 1 8 NA 4 0 InChI=1S/C22H27NO3/c1-2-26-21(24)22(19-9-5-3-6-10-19,20-11-7-4-8-12-20)13-14-23-15-17-25-18-16-23/h3-12H,2,13-18H2,1H3 CCOC(=O)C(CCN1CCOCC1)(C1=CC=CC=C1)C1=CC=CC=C1 18 LQGIXNQCOXNCRP-UHFFFAOYSA-N 2316 C21H27N3O2 353.466 1775 2.22 -3.2 361-37-5 57.5 0 methysergide -erg- " -INDIGO-08151712102D 27 30 0 0 0 0 0 0 0 0999 V2000 -2.7268 -6.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -5.7156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -4.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7185 -5.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -4.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -4.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7185 -4.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -3.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -3.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -4.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7185 -3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -3.6378 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7185 -2.3911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7083 -3.2222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -1.9735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4228 -3.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7083 -2.3911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7185 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -1.1485 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1393 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -2.8128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 12 2 0 0 0 0 13 10 1 0 0 0 0 13 11 1 0 0 0 0 11 14 2 0 0 0 0 13 15 1 0 0 0 0 13 27 1 1 0 0 0 16 14 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 1 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 22 20 1 1 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 M END " An ergot derivative that is a congener of LYSERGIC ACID DIETHYLAMIDE. It antagonizes the effects of serotonin in blood vessels and gastrointestinal smooth muscle, but has few of the properties of other ergot alkaloids. Methysergide is used prophylactically in migraine and other vascular headaches and to antagonize serotonin in the carcinoid syndrome. f 8 10 3 0 0 1 4 NA 5 2 InChI=1S/C21H27N3O2/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26)/t14-,15+,19-/m1/s1 CC[C@@H](CO)NC(=O)[C@H]1CN(C)[C@@H]2CC3=CN(C)C4=CC=CC(=C34)C2=C1 21 KPJZHOPZRAFDTN-ZRGWGRIASA-N OFM 2317 C23H31NO2 353.506 1849 6.16 -5.66 56281-36-8 38.33 1 motretinide -retin- " -INDIGO-08151712102D 26 26 0 0 0 0 0 0 0 0999 V2000 -2.1468 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4319 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8617 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5766 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8617 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5766 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2915 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1468 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5766 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7129 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0064 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2915 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4278 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0064 -3.2140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1427 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7213 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8576 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1427 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5725 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2874 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5725 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0044 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7193 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 M END " exerts a therapeutic influence on chemically induced papillomas & carcinomas of the skin in mice; RN given refers to cpd without isomeric designation; structure f 6 8 9 0 0 1 7 NA 3 1 InChI=1S/C23H31NO2/c1-8-24-23(25)14-17(3)11-9-10-16(2)12-13-21-18(4)15-22(26-7)20(6)19(21)5/h9-15H,8H2,1-7H3,(H,24,25)/b11-9+,13-12+,16-10+,17-14+ CCNC(=O)\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)C(C)=C(OC)C=C1C 12 IYIYMCASGKQOCZ-DJRRULDNSA-N 2318 C23H31NO2 353.506 1729 4.59 -5.3 509-74-0 29.54 0 acetylmethadol -adol " -INDIGO-08151712102D 26 27 0 0 0 0 0 0 0 0999 V2000 0.5978 -3.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6019 -2.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5978 -2.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3122 -3.6501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1167 -3.6501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3163 -2.9561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6019 -1.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3573 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3122 -4.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0267 -3.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8312 -3.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1167 -4.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0308 -2.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1126 -1.3061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3573 -1.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0717 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0267 -4.8866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7411 -3.6501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5456 -3.6501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8312 -4.8866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7432 -2.9561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0308 -1.7196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0717 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6428 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7411 -4.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5456 -4.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 8 3 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 2 0 0 0 0 11 19 1 0 0 0 0 12 20 2 0 0 0 0 13 21 1 0 0 0 0 13 22 2 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 17 25 2 0 0 0 0 18 25 1 0 0 0 0 19 26 2 0 0 0 0 20 26 1 0 0 0 0 M END " A narcotic analgesic with a long onset and duration of action. t 12 10 1 0 0 1 9 NA 3 0 InChI=1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3 CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1 14 XBMIVRRWGCYBTQ-UHFFFAOYSA-N 2319 C23H31NO2 353.506 1571 4.59 -5.3 1477-40-3 29.54 0 levomethadyl acetate " -INDIGO-08151712102D 26 27 0 0 0 0 0 0 0 0999 V2000 0.5978 -3.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6019 -2.5446 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5978 -2.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3122 -3.6501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1167 -3.6501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3163 -2.9561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6019 -1.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3573 -1.9735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3122 -4.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0267 -3.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8312 -3.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1167 -4.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0308 -2.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1126 -1.3061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3573 -1.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0717 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0267 -4.8866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7411 -3.6501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5456 -3.6501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8312 -4.8866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7432 -2.9561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0308 -1.7196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0717 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6428 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7411 -4.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5456 -4.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 1 0 0 0 2 7 1 0 0 0 0 8 3 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 1 0 0 0 9 17 1 0 0 0 0 10 18 2 0 0 0 0 11 19 1 0 0 0 0 12 20 2 0 0 0 0 13 21 1 0 0 0 0 13 22 2 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 17 25 2 0 0 0 0 18 25 1 0 0 0 0 19 26 2 0 0 0 0 20 26 1 0 0 0 0 M END " f 12 10 1 0 0 1 9 NA 3 0 InChI=1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3/t18-,22-/m0/s1 CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1 14 XBMIVRRWGCYBTQ-AVRDEDQJSA-N OFM 2320 C23H33N2O 353.529 1500 -0.2 -6.96 7492-32-2 43.09 0 isopropamide " -INDIGO-08151712102D 26 27 0 0 0 0 0 0 0 0999 V2000 0.4401 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2723 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4401 -2.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1566 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2743 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2723 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1566 -1.7135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2723 -1.7135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1566 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8711 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9867 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2743 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9867 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8711 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5855 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7032 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9867 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8731 -2.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9867 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7012 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5855 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7032 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5876 -2.0963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8731 -3.3327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2723 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7012 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 2 0 0 0 0 15 21 1 0 0 0 0 16 22 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 19 26 1 0 0 0 0 M CHG 1 13 1 M END " f 12 10 1 0 0 1 8 NA 3 1 InChI=1S/C23H32N2O/c1-18(2)25(5,19(3)4)17-16-23(22(24)26,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,18-19H,16-17H2,1-5H3,(H-,24,26)/p+1 CC(C)[N+](C)(CCC(C(N)=O)(C1=CC=CC=C1)C1=CC=CC=C1)C(C)C 13 JTPUMZTWMWIVPA-UHFFFAOYSA-O OFM 2321 C11H16ClN3O4S2 353.84 446 1.61 -2.85 2043-38-1 118.36 0 butizide -tizide " -INDIGO-08151712102D 21 22 0 0 0 0 0 0 0 0999 V2000 -0.1739 -3.0300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -2.3978 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8859 -3.0300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0679 -1.9825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -2.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0679 -1.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.7365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7820 -1.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7820 -0.7386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7820 -1.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4960 -2.3957 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4960 -1.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4960 -0.7386 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2100 -1.9825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9072 -3.1098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0827 -3.1098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2100 -0.7386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4960 -1.9763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 8 5 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 14 19 2 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 M END " 3-isobutyl analog of hydrochlorothiazide; structure t 6 5 0 0 1 0 3 NA 7 3 InChI=1S/C11H16ClN3O4S2/c1-6(2)3-11-14-8-4-7(12)9(20(13,16)17)5-10(8)21(18,19)15-11/h4-6,11,14-15H,3H2,1-2H3,(H2,13,16,17) CC(C)CC1NC2=C(C=C(C(Cl)=C2)S(N)(=O)=O)S(=O)(=O)N1 15 HGBFRHCDYZJRAO-UHFFFAOYSA-N 2322 C9H11IN2O5 354.1 1417 -0.42 -1.18 54-42-2 99.1 0 idoxuridine -uridine " -INDIGO-08151712102D 17 18 0 0 0 0 0 0 0 0999 V2000 -1.3827 -1.3520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3827 -2.1775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6698 -2.5892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0996 -2.5892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0451 -2.1775 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6698 -3.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0996 -3.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6985 -2.6814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3134 -1.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3827 -3.8285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8146 -3.8285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3827 -2.1775 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1451 -1.4052 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3827 -4.6541 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2.0976 -2.5892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6285 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8125 -2.1775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 3 1 0 0 0 0 5 8 1 1 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 12 8 1 0 0 0 0 13 9 1 0 0 0 0 10 14 1 0 0 0 0 13 12 1 0 0 0 0 12 15 1 1 0 0 0 13 16 1 6 0 0 0 15 17 1 0 0 0 0 M END " An analog of DEOXYURIDINE that inhibits viral DNA synthesis. The drug is used as an antiviral agent. f 0 5 4 0 1 2 2 NA 7 3 InChI=1S/C9H11IN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1 OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(I)C(=O)NC1=O 12 XQFRJNBWHJMXHO-RRKCRQDMSA-N OFM 2323 C16H13Cl2NO4 354.18 2344 3.75 -4.05 62265-68-3 59.75 0 quinfamide " -INDIGO-08151712102D 23 25 0 0 0 0 0 0 0 0999 V2000 2.0942 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8087 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3798 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0942 -2.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5231 -1.9734 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8087 -0.7370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3818 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8066 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3818 -4.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6694 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8066 -4.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6694 -4.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0942 -4.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0450 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0450 -4.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7595 -4.4587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4739 -4.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4739 -3.2201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1884 -4.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4545 -5.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8414 -3.9530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2857 -5.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5252 -4.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 23 2 0 0 0 0 M END " f 10 4 2 0 2 2 4 NA 5 0 InChI=1S/C16H13Cl2NO4/c17-14(18)15(20)19-7-1-3-10-9-11(5-6-12(10)19)23-16(21)13-4-2-8-22-13/h2,4-6,8-9,14H,1,3,7H2 ClC(Cl)C(=O)N1CCCC2=CC(OC(=O)C3=CC=CO3)=CC=C12 19 SBJGFIXQRZOVTO-UHFFFAOYSA-N 2324 C16H13Cl2NO4 354.18 43 4.59 -5.25 89796-99-6 75.63 0 aceclofenac 1 -ac " -INDIGO-08151712102D 23 24 0 0 0 0 0 0 0 0999 V2000 -1.4289 -2.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.9734 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.4484 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8558 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8558 -2.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 2 0 0 0 0 8 15 1 0 0 0 0 9 16 2 0 0 0 0 10 16 1 0 0 0 0 12 17 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 M END " f 12 2 2 0 2 2 7 NA 5 2 InChI=1S/C16H13Cl2NO4/c17-11-5-3-6-12(18)16(11)19-13-7-2-1-4-10(13)8-15(22)23-9-14(20)21/h1-7,19H,8-9H2,(H,20,21) OC(=O)COC(=O)CC1=C(NC2=C(Cl)C=CC=C2Cl)C=CC=C1 15 1 MNIPYSSQXLZQLJ-UHFFFAOYSA-N 2325 C14H22N6O5 354.367 2801 -1.6 -1.89 175865-59-5 167.08 1 valganciclovir 1 -ciclovir " -INDIGO-08151712102D 25 26 0 0 1 0 0 0 0 0999 V2000 -6.9260 -1.7052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2116 -2.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2116 -2.9427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4971 -1.7052 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4971 -0.8802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7826 -2.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7826 -2.9427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0681 -1.7052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3537 -2.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6392 -1.7052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6392 -0.8802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9247 -0.4677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9247 -2.1177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2103 -1.7052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4958 -2.1177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4095 -2.9382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3974 -3.1097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8099 -2.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2579 -1.7821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5128 -0.9975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3198 -0.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5747 -0.0414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8718 -1.4391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6169 -2.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1689 -2.8368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 6 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 10 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 15 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 18 24 1 0 0 0 0 24 25 2 0 0 0 0 M END " Valganciclovir is an L-valyl ester (prodrug) of ganciclovir that exists as a mixture of two diastereomers. After oral administration, both diastereomers are rapidly converted to ganciclovir by intestinal and hepatic esterases. Ganciclovir is a synthetic analogue of 2'-deoxyguanosine, which inhibits replication of human CMV in cell culture and in vivo. t 3 8 3 0 0 3 9 NA 11 4 InChI=1S/C14H22N6O5/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22/h5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22)/t8?,9-/m0/s1 CC(C)[C@H](N)C(=O)OCC(CO)OCN1C=NC2=C1N=C(N)NC2=O 13 1 WPVFJKSGQUFQAP-GKAPJAKFSA-N OFP 2326 C19H14O5S 354.38 3439 2.38 -4.29 143-74-8 83.83 0 phenolsulfonphthalein " -INDIGO-08151712102D 25 28 0 0 0 0 0 0 0 0999 V2000 -1.2242 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.3859 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1761 -0.7636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -1.7974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 -1.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -2.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 -2.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1475 -1.3859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -3.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7185 -3.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1475 -3.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8619 -1.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -4.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -4.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -3.8487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -2.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8619 -2.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -4.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -4.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -4.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -3.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -5.3799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1475 -3.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -6.2049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 -4.2601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 18 22 2 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 M END " Red dye, pH indicator, and diagnostic aid for determination of renal function. It is used also for studies of the gastrointestinal and other systems. f 18 1 0 0 0 0 2 NA 5 2 InChI=1S/C19H14O5S/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)25(22,23)24-19/h1-12,20-21H OC1=CC=C(C=C1)C1(OS(=O)(=O)C2=C1C=CC=C2)C1=CC=C(O)C=C1 24 BELBBZDIHDAJOR-UHFFFAOYSA-N 2327 C23H18N2O2 354.409 1492 4.55 -5.42 50270-33-2 55.12 0 isofezolac -ac " -INDIGO-08151712102D 27 30 0 0 0 0 0 0 0 0999 V2000 -1.1362 -3.5825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1362 -4.4075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4299 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8506 -4.8210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4238 -4.8210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4012 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6694 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1157 -3.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0143 -1.8813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3818 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3839 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1157 -4.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8322 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3818 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0963 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3839 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0983 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8322 -4.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5446 -3.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0963 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8128 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0983 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8128 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5446 -4.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8128 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8128 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 2 0 0 0 0 15 21 1 0 0 0 0 16 22 2 0 0 0 0 17 23 1 0 0 0 0 18 24 2 0 0 0 0 19 25 2 0 0 0 0 20 25 1 0 0 0 0 21 26 2 0 0 0 0 22 26 1 0 0 0 0 23 27 2 0 0 0 0 24 27 1 0 0 0 0 M END " f 21 1 1 0 0 1 5 NA 4 1 InChI=1S/C23H18N2O2/c26-21(27)16-20-22(17-10-4-1-5-11-17)23(18-12-6-2-7-13-18)24-25(20)19-14-8-3-9-15-19/h1-15H,16H2,(H,26,27) OC(=O)CC1=C(C(=NN1C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1 24 LZRDDINFIHUVCX-UHFFFAOYSA-N 2328 C22H26O4 354.446 2432 4.95 -4.99 112665-43-7 71.44 0 seratrodast -trodast " -INDIGO-08151712102D 26 27 0 0 0 0 0 0 0 0999 V2000 0.3319 -3.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0464 -3.8955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3817 -3.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3328 -2.6585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7617 -3.4835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3836 -4.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0961 -3.4835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0453 -2.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3817 -2.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7745 -2.6588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3309 -5.1347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0961 -5.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0970 -2.6580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8125 -3.8972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0472 -1.4210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3836 -1.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4899 -2.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0970 -5.9579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8106 -4.7209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5270 -3.4847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3328 -1.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5027 -1.4222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5259 -5.1329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 -1.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2319 -0.1838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9307 -1.4217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 2 0 0 0 0 10 17 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 19 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 M END " has thromboxane A2 & prostaglandin H2 receptor antagonistic action t 6 9 7 0 0 3 8 NA 4 1 InChI=1S/C22H26O4/c1-14-15(2)22(26)20(16(3)21(14)25)18(17-10-6-4-7-11-17)12-8-5-9-13-19(23)24/h4,6-7,10-11,18H,5,8-9,12-13H2,1-3H3,(H,23,24) CC1=C(C)C(=O)C(C(CCCCCC(O)=O)C2=CC=CC=C2)=C(C)C1=O 15 ZBVKEHDGYSLCCC-UHFFFAOYSA-N 2329 C21H26N2O3 354.45 3659 2.17 -3.01 146-48-5 65.56 0 yohimbine 1 " -INDIGO-08151712102D 29 33 0 0 0 0 0 0 0 0999 V2000 0.7085 -4.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -4.4805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -5.7173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -4.4805 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7208 -4.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -3.6491 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1378 -4.8962 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7106 -3.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -3.2334 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1378 -5.7214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8505 -4.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -2.4000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1378 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8505 -3.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -1.9843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7147 -2.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4273 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4273 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1399 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1399 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8525 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8525 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -1.5747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -2.8239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -4.0586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 5 1 0 0 0 0 4 1 1 6 0 0 0 6 4 1 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 9 6 1 0 0 0 0 6 28 1 6 0 0 0 7 10 1 6 0 0 0 7 11 1 0 0 0 0 12 8 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 29 1 1 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 27 1 6 0 0 0 13 16 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 M END " A plant alkaloid with alpha-2-adrenergic blocking activity. Yohimbine has been used as a mydriatic and in the treatment of ERECTILE DYSFUNCTION. f 8 12 1 0 0 1 2 NA 5 2 InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1 COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCC4=C(NC5=C4C=CC=C5)[C@@H]3C[C@H]12 26 1 BLGXFZZNTVWLAY-SCYLSFHTSA-N 2330 C21H26N2O3 354.45 3643 4.46 -3.21 1617-90-9 54.7 0 vincamine vin- " -INDIGO-08151712102D 27 31 0 0 0 0 0 0 0 0999 V2000 0.7105 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7105 -1.9740 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1398 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -2.3897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4273 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -3.2231 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7105 -3.6388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7147 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4273 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1358 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7105 -4.4702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7147 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8545 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1358 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -4.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -4.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8545 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7105 -2.8135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 1 1 1 0 0 0 2 5 1 0 0 0 0 4 6 1 6 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 11 8 1 0 0 0 0 12 9 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 12 11 1 0 0 0 0 11 16 1 1 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 27 1 1 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 14 20 2 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 19 24 1 0 0 0 0 20 26 1 0 0 0 0 21 26 2 0 0 0 0 23 25 1 0 0 0 0 M END " A major alkaloid of Vinca minor L., Apocynaceae. It has been used therapeutically as a vasodilator and antihypertensive agent, particularly in cerebrovascular disorders. f 8 12 1 0 0 1 3 NA 5 1 InChI=1S/C21H26N2O3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3/t18-,20+,21+/m1/s1 CC[C@@]12CCCN3CCC4=C([C@H]13)N(C1=CC=CC=C41)[C@](O)(C2)C(=O)OC 25 RXPRRQLKFXBCSJ-GIVPXCGWSA-N 2331 C20H26N4O2 354.454 3275 2.84 -4.4 3811-75-4 118.2 0 hexamidine " -INDIGO-08151712102D 26 27 0 0 0 0 0 0 0 0999 V2000 -2.5016 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3595 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3595 -5.2735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0739 -4.0370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9326 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9326 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3595 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3595 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0739 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 M END " f 12 6 2 0 0 2 11 NA 6 4 InChI=1S/C20H26N4O2/c21-19(22)15-5-9-17(10-6-15)25-13-3-1-2-4-14-26-18-11-7-16(8-12-18)20(23)24/h5-12H,1-4,13-14H2,(H3,21,22)(H3,23,24) NC(=N)C1=CC=C(OCCCCCCOC2=CC=C(C=C2)C(N)=N)C=C1 14 OQLKNTOKMBVBKV-UHFFFAOYSA-N 2332 C22H28NO3 354.469 3024 0.78 -6.12 33371-53-8 46.53 0 bevonium " -INDIGO-08151712102D 26 28 0 0 0 0 0 0 0 0999 V2000 -0.9499 -2.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2354 -2.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9499 -1.7012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6643 -2.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9080 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4790 -2.5262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2354 -3.7647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3788 -2.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6643 -3.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9080 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6204 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1935 -2.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0933 -2.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3788 -4.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6204 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3369 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9080 -2.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0933 -3.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3369 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9080 -1.7012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6204 -2.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1935 -1.2897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9080 -0.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6204 -1.2897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3369 -2.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3369 -1.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 24 26 1 0 0 0 0 25 26 1 0 0 0 0 M CHG 1 20 1 M END " f 12 9 1 0 0 1 6 NA 4 1 InChI=1S/C22H28NO3/c1-23(2)16-10-9-15-20(23)17-26-21(24)22(25,18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-8,11-14,20,25H,9-10,15-17H2,1-2H3/q+1 C[N+]1(C)CCCCC1COC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1 18 UHUMRJKDOOEQIG-UHFFFAOYSA-N 2333 C22H28NO3 354.469 2185 0.69 -6.02 13473-38-6 46.53 0 pipenzolate " -INDIGO-08151712102D 26 28 0 0 0 0 0 0 0 0999 V2000 -0.9519 -2.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2375 -2.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9519 -1.7012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6664 -2.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9079 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2375 -3.7647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4790 -2.5262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3788 -2.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6664 -3.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9079 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6203 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4790 -4.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0953 -2.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3788 -4.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6203 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3369 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1935 -3.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4790 -5.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0953 -3.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3369 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9079 -4.1762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1935 -5.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6224 -3.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9079 -3.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9079 -5.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3369 -4.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 M CHG 1 21 1 M END " f 12 9 1 0 0 1 6 NA 4 1 InChI=1S/C22H28NO3/c1-3-23(2)16-10-15-20(17-23)26-21(24)22(25,18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-9,11-14,20,25H,3,10,15-17H2,1-2H3/q+1 CC[N+]1(C)CCCC(C1)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1 18 WPUKUEMZZRVAKZ-UHFFFAOYSA-N 2334 C22H28NO3 354.469 320 0.66 -6.02 16175-92-1 46.53 0 benzilonium " -INDIGO-08151712102D 26 28 0 0 0 0 0 0 0 0999 V2000 0.1781 -4.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5364 -4.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8905 -5.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8987 -4.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1781 -5.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5364 -3.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2508 -4.8885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8987 -3.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6152 -4.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 -6.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5364 -6.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2590 -3.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6152 -3.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3276 -4.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 -6.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5364 -6.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9908 -2.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0901 -3.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3276 -3.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1781 -7.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6438 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3276 -2.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9294 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6438 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2149 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9294 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 M CHG 1 21 1 M END " f 12 9 1 0 0 1 7 NA 4 1 InChI=1S/C22H28NO3/c1-3-23(4-2)16-15-20(17-23)26-21(24)22(25,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,20,25H,3-4,15-17H2,1-2H3/q+1 CC[N+]1(CC)CCC(C1)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1 18 ZKCWITXZGWUJAV-UHFFFAOYSA-N 2335 C17H26N2O4S 354.47 2541 2.03 -3.25 53583-79-2 75.71 0 sultopride -pride " -INDIGO-08151712102D 24 25 0 0 0 0 0 0 0 0999 V2000 -0.4033 -2.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1177 -2.4791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4033 -1.2406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3112 -2.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8322 -2.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3112 -3.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -2.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5487 -2.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4033 -3.7156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -3.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 -2.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2017 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8148 -3.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1177 -3.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 -3.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4545 -2.0656 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2017 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8834 -2.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6460 -3.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1690 -2.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0410 -1.3511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4873 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8834 -2.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 8 5 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 16 22 2 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 20 24 1 0 0 0 0 M END " t 6 10 1 0 0 1 7 NA 6 1 InChI=1S/C17H26N2O4S/c1-4-19-10-6-7-13(19)12-18-17(20)15-11-14(24(21,22)5-2)8-9-16(15)23-3/h8-9,11,13H,4-7,10,12H2,1-3H3,(H,18,20) CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(=O)(=O)CC 14 UNRHXEPDKXPRTM-UHFFFAOYSA-N 2349 C20H22ClN3O 355.87 186 5.32 -4.61 86-42-0 48.39 1 amodiaquine -quine " -INDIGO-08151712102D 25 27 0 0 0 0 0 0 0 0999 V2000 -0.0041 -3.2251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -2.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -3.6367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -1.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -1.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -4.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4273 -3.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4293 -2.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4273 -4.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -3.6367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4293 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -0.7372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 -1.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4273 -5.7008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -4.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -6.1124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8545 -4.8756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -0.7392 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -5.7008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -6.9376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -6.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -7.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 14 2 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 M END " A 4-aminoquinoline compound with anti-inflammatory properties. f 15 5 0 0 1 0 6 NA 4 2 InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23) CCN(CC)CC1=C(O)C=CC(NC2=CC=NC3=CC(Cl)=CC=C23)=C1 17 OVCDSSHSILBFBN-UHFFFAOYSA-N OFM 3546 C29H38N8O8 626.671 3273 -3.64 -3.35 16545-11-2 259.86 3 guamecycline -cycline " -INDIGO-08151712112D 47 51 0 0 0 0 0 0 0 0999 V2000 -2.1481 -4.0463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1481 -3.2211 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1481 -2.3897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8607 -3.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4355 -3.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8607 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4355 -1.9740 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8607 -4.4620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5733 -3.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4355 -4.4620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7229 -3.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5733 -2.3897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4355 -1.1488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7229 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2880 -3.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0082 -3.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2880 -1.9740 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7208 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1501 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0082 -1.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2880 -4.4620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0006 -3.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7065 -3.2211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0082 -4.4600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2880 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1234 -1.4907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0006 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7132 -3.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -3.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7132 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7132 -4.4620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4258 -3.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -3.2211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4258 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -3.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -2.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5672 -3.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5672 -2.3958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2818 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9965 -2.3958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2818 -1.1590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7111 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7111 -1.1590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4258 -2.3958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5733 -1.5645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1481 -1.5645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 7 3 1 0 0 0 0 3 47 1 6 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 12 6 1 0 0 0 0 7 13 1 6 0 0 0 7 14 1 0 0 0 0 12 9 1 0 0 0 0 9 15 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 46 1 6 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 16 24 2 0 0 0 0 17 25 1 6 0 0 0 17 26 1 1 0 0 0 17 27 1 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 28 32 2 0 0 0 0 29 33 1 0 0 0 0 30 34 2 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 2 0 0 0 0 41 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 M END " f 6 14 9 0 0 5 4 NA 16 10 InChI=1S/C29H38N8O8/c1-28(44)13-5-4-6-16(38)17(13)21(39)18-14(28)11-15-20(35(2)3)22(40)19(24(42)29(15,45)23(18)41)25(43)33-12-36-7-9-37(10-8-36)27(32)34-26(30)31/h4-6,14-15,20,38,40-41,44-45H,7-12H2,1-3H3,(H,33,43)(H5,30,31,32,34)/t14-,15-,20-,28+,29-/m0/s1 CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)[C@]2(O)C(=O)C(C(=O)NCN2CCN(CC2)C(=N)NC(N)=N)=C1O)C(=O)C1=C(C=CC=C1O)[C@@]3(C)O 34 DIRJDIBCAHCCFL-AQFAATAFSA-N 2336 C20H34O5 354.487 912 2.27 -3.48 551-11-1 97.99 0 dinoprost -prost " -INDIGO-08151712102D 25 25 0 0 0 0 0 0 0 0999 V2000 -0.6199 -1.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3339 -1.5835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6199 -2.8213 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1584 -1.5835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0327 -3.3267 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3033 -3.3267 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8786 -1.9845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7468 -2.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2332 -4.0980 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0868 -3.0709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0639 -4.0980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5926 -1.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4608 -3.3267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2394 -4.7731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3148 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1748 -2.9134 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0268 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8888 -3.3267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1748 -2.0889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7490 -1.9600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0268 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6029 -2.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3189 -3.3267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0329 -2.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7470 -3.3267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 1 1 6 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 1 0 0 0 9 5 1 0 0 0 0 6 10 1 6 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 11 1 0 0 0 0 9 14 1 6 0 0 0 12 15 1 0 0 0 0 16 13 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 1 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 M END " A naturally occurring prostaglandin that has oxytocic, luteolytic, and abortifacient activities. Due to its vasocontractile properties, the compound has a variety of other biological actions. f 0 15 5 0 0 1 12 NA 5 4 InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1 CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O 7 PXGPLTODNUVGFL-YNNPMVKQSA-N OFM 2337 C20H34O5 354.487 138 2.5 -3.65 745-65-3 94.83 0 alprostadil 15 -prost- " -INDIGO-08151712102D 25 25 0 0 0 0 0 0 0 0999 V2000 0.3257 -3.3061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0426 -3.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3892 -3.7179 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7576 -3.3061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0426 -3.2140 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6555 -4.4901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4725 -3.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0426 -2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7248 -3.7179 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1823 -5.1661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4872 -4.4901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1873 -3.3061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7576 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5114 -3.4639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9023 -3.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7576 -1.1492 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6172 -3.3061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4725 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0426 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3320 -3.7179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6172 -2.4806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1873 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9023 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6172 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3320 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 3 1 1 1 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 6 0 0 0 9 5 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 11 1 0 0 0 0 9 14 1 1 0 0 0 12 15 1 0 0 0 0 16 13 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 6 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 M END " A potent vasodilator agent that increases peripheral blood flow. f 0 16 4 0 0 2 13 NA 5 3 InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,19+/m0/s1 CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O 7 7 GMVPRGQOIOIIMI-DWKJAMRDSA-N OFP 2338 C23H30O3 354.49 1116 6.82 -5.94 54350-48-0 35.53 1 etretinate -retin- " -INDIGO-08151712102D 26 26 0 0 0 0 0 0 0 0999 V2000 -2.1468 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4319 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8617 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5766 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8617 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5766 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2915 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1468 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5766 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7129 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0064 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2915 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4278 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0064 -3.2140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1427 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7213 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8576 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1427 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5725 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2874 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5725 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0044 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7193 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 M END " An oral retinoid used in the treatment of keratotic genodermatosis, lichen planus, and psoriasis. Beneficial effects have also been claimed in the prophylaxis of epithelial neoplasia. The compound may be teratogenic. f 6 8 9 0 0 1 8 NA 3 0 InChI=1S/C23H30O3/c1-8-26-23(24)14-17(3)11-9-10-16(2)12-13-21-18(4)15-22(25-7)20(6)19(21)5/h9-15H,8H2,1-7H3/b11-9+,13-12+,16-10+,17-14+ CCOC(=O)\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)C(C)=C(OC)C=C1C 12 HQMNCQVAMBCHCO-DJRRULDNSA-N OFM 2339 C22H30N2O2 354.494 1038 2.37 -3.31 32665-36-4 35.94 0 eprozinol " -INDIGO-08151712102D 26 28 0 0 0 0 0 0 0 0999 V2000 2.5016 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9326 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9326 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 M END " f 12 10 0 0 0 0 8 NA 4 1 InChI=1S/C22H30N2O2/c1-26-22(20-10-6-3-7-11-20)18-24-16-14-23(15-17-24)13-12-21(25)19-8-4-2-5-9-19/h2-11,21-22,25H,12-18H2,1H3 COC(CN1CCN(CCC(O)C2=CC=CC=C2)CC1)C1=CC=CC=C1 16 QSRHLIUOSXVKTG-UHFFFAOYSA-N 2340 C21H38O4 354.531 3529 2.65 -3.99 77287-05-9 77.76 0 rioprostil -prostil " -INDIGO-08151712102D 28 28 0 0 0 0 0 0 0 0999 V2000 -0.5893 0.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3038 -0.0295 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3038 -0.8545 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5893 -1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0883 -1.1094 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5733 -0.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0884 0.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3038 0.7955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3038 -1.6795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3433 1.0101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8028 -1.5219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8748 -1.9063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1252 -0.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8397 0.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5541 -0.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2686 0.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9831 -0.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6975 0.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4120 -0.0294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1252 -0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8397 -1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8396 -2.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5541 -2.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2686 -2.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9831 -2.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4271 -2.8065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0428 -1.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6975 -2.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 1 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 3 5 1 0 0 0 0 2 8 1 1 0 0 0 3 9 1 6 0 0 0 7 10 2 0 0 0 0 5 11 1 6 0 0 0 5 12 1 1 0 0 0 1 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 4 20 2 0 0 0 0 20 21 1 0 0 0 0 22 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 22 26 1 0 0 0 0 22 27 1 0 0 0 0 25 28 1 0 0 0 0 M END " A synthetic methylprostaglandin E1 analog that reduces gastric acid secretion and enhances the gastric mucus-bicarbonate barrier. It is effective in the therapy of gastric ulcers and gives significant protection against NSAID-induced gastric mucosal damage. The drug also prevents cyclosporin A-induced damage to endocrine and exocrine pancreatic secretions. It shows a low order of acute toxicity and there is no evidence of embryotoxicity, fetotoxicity, teratogenicity, or mutagenicity in animal studies. t 0 18 3 0 0 1 13 NA 4 3 InChI=1S/C21H38O4/c1-3-4-13-21(2,25)14-10-12-18-17(19(23)16-20(18)24)11-8-6-5-7-9-15-22/h10,12,17-18,20,22,24-25H,3-9,11,13-16H2,1-2H3/b12-10+/t17-,18-,20-,21?/m1/s1 CCCCC(C)(O)C\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCCO 6 SPOAFZKFCYREMW-FWYLUGOYSA-N 2341 C15H15ClN2O4S 354.81 2853 2.12 -4.16 14293-44-8 109.49 0 xipamide -pamide " -INDIGO-08151712102D 23 24 0 0 0 0 0 0 0 0999 V2000 0.0901 -2.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6244 -2.4914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0901 -1.2528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8045 -2.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5210 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8045 -3.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5210 -2.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2375 -2.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5210 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5210 -3.7278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5210 -1.2528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2334 -2.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2375 -3.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9499 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8066 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2375 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5210 -4.5528 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2334 -3.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9499 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8066 -4.9664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9325 -5.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3460 -4.5528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9479 -3.7278 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 2 0 0 0 0 10 17 1 0 0 0 0 10 18 2 0 0 0 0 12 18 1 0 0 0 0 14 19 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 17 22 2 0 0 0 0 18 23 1 0 0 0 0 M END " A sulfamoylbenzamide analog of CLOPAMIDE. It is diuretic and saluretic with antihypertensive activity. It is bound to PLASMA PROTEINS, thus has a delayed onset and prolonged action. f 12 2 1 0 1 1 3 NA 6 3 InChI=1S/C15H15ClN2O4S/c1-8-4-3-5-9(2)14(8)18-15(20)10-6-13(23(17,21)22)11(16)7-12(10)19/h3-7,19H,1-2H3,(H,18,20)(H2,17,21,22) CC1=CC=CC(C)=C1NC(=O)C1=CC(=C(Cl)C=C1O)S(N)(=O)=O 16 MTZBBNMLMNBNJL-UHFFFAOYSA-N 2342 C20H21NO5 355.39 2367 3.31 -4.72 73080-51-0 81.7 0 repirinast -ast " -INDIGO-08151712102D 26 28 0 0 0 0 0 0 0 0999 V2000 1.7851 -4.8620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -4.8620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5037 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5037 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 M END " f 6 7 7 0 0 3 5 NA 6 1 InChI=1S/C20H21NO5/c1-10(2)7-8-25-20(24)15-9-14(22)16-18(26-15)13-6-5-11(3)12(4)17(13)21-19(16)23/h5-6,9-10H,7-8H2,1-4H3,(H,21,23) CC(C)CCOC(=O)C1=CC(=O)C2=C(O1)C1=C(NC2=O)C(C)=C(C)C=C1 20 NFQIAEMCQGTTIR-UHFFFAOYSA-N 2343 C13H13N3O5S2 355.38 2490 0.73 -3.28 116-43-8 125.46 0 succinylsulfathiazole -sulfa- " -INDIGO-08151712102D 23 24 0 0 0 0 0 0 0 0999 V2000 -1.8354 -3.2140 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5503 -2.8002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4216 -3.9289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2471 -3.9289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1205 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2652 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1205 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4035 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9187 -2.7080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5315 -3.9862 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4035 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3093 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6028 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3652 -3.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3093 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0242 -1.5630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7412 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4561 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7412 -2.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1710 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8859 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6008 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8859 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 M END " intestinal antimicrobial agent; structure f 9 2 2 0 0 2 6 NA 8 3 InChI=1S/C13H13N3O5S2/c17-11(5-6-12(18)19)15-9-1-3-10(4-2-9)23(20,21)16-13-14-7-8-22-13/h1-4,7-8H,5-6H2,(H,14,16)(H,15,17)(H,18,19) OC(=O)CCC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CS1 17 SKVLYVHULOWXTD-UHFFFAOYSA-N 2344 C22H26FNO2 355.453 1837 3.63 -4.54 1050-79-9 40.54 0 moperone -perone " -INDIGO-08151712102D 26 28 0 0 0 0 0 0 0 0999 V2000 -2.1454 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0032 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -0.7370 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M END " f 12 9 1 0 1 1 6 NA 3 1 InChI=1S/C22H26FNO2/c1-17-4-8-19(9-5-17)22(26)12-15-24(16-13-22)14-2-3-21(25)18-6-10-20(23)11-7-18/h4-11,26H,2-3,12-16H2,1H3 CC1=CC=C(C=C1)C1(O)CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1 17 AGAHNABIDCTLHW-UHFFFAOYSA-N 2345 C22H31N2O2 355.501 325 0.04 -5.61 17010-68-3 40.54 0 benzomethamine " -INDIGO-08151712102D 26 27 0 0 0 0 0 0 0 0999 V2000 0.9560 -3.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2436 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9560 -3.0789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6705 -4.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2416 -4.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2436 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9560 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6705 -5.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3870 -3.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4708 -3.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2416 -5.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9560 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4708 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3870 -5.5539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0994 -4.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1874 -4.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4708 -5.5539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6705 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0994 -5.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1874 -5.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3849 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0912 -2.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3849 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0994 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0912 -3.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6705 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 1 0 0 0 0 14 19 2 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 M CHG 1 21 1 M END " f 12 9 1 0 0 1 8 NA 4 1 InChI=1S/C22H31N2O2/c1-5-24(4,6-2)18-17-23(3)21(25)22(26,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7-16,26H,5-6,17-18H2,1-4H3/q+1 CC[N+](C)(CC)CCN(C)C(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1 14 XCEPXSCPQIRLCL-UHFFFAOYSA-N 2346 C20H21NOS2 355.51 3843 3.99 -4.43 66788-41-8 32.26 0 tinofedrine -drine " -INDIGO-08151712102D 24 26 0 0 0 0 0 0 0 0999 V2000 50.3115 52.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.3115 51.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.0261 51.3372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.0261 50.5122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 51.7406 50.0986 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 52.4550 50.5122 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 52.4550 51.3372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 53.1695 50.0986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.1695 49.2737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.8860 48.8622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.5984 49.2737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.5984 50.0986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.8860 50.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.7406 49.2737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.5970 52.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.7661 52.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.5264 53.7590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.2103 54.2626 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 49.8633 53.7590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.0261 52.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.2922 53.7590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.1234 53.7590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.3629 52.9872 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 51.6791 52.4817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 15 1 0 0 0 0 1 20 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 5 14 1 6 0 0 0 6 7 1 6 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 12 11 1 0 0 0 0 13 12 2 0 0 0 0 15 16 1 0 0 0 0 15 19 2 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 19 18 1 0 0 0 0 20 21 1 0 0 0 0 20 24 2 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 24 23 1 0 0 0 0 M END " improves cerebral and peripheral blood flow f 14 4 2 0 0 0 7 NA 2 2 InChI=1S/C20H21NOS2/c1-15(20(22)16-5-3-2-4-6-16)21-10-7-19(17-8-11-23-13-17)18-9-12-24-14-18/h2-9,11-15,20-22H,10H2,1H3/t15-,20-/m0/s1 C[C@H](NCC=C(C1=CSC=C1)C1=CSC=C1)[C@H](O)C1=CC=CC=C1 17 JQSHEDRVRBSFCZ-YWZLYKJASA-N 2347 C16H22ClN3O4 355.82 2221 2.77 -3.1 63394-05-8 79.9 0 plafibride " -INDIGO-08151712102D 24 25 0 0 0 0 0 0 0 0999 V2000 -2.8558 -2.3993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1495 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -3.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4351 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8640 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1495 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 -3.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7206 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4351 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 -4.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -4.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -4.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7083 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -5.6993 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5682 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5682 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 11 14 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 24 1 0 0 0 0 M END " morpholino-methylurea analog of clofibric acid f 6 8 2 0 1 2 5 NA 7 2 InChI=1S/C16H22ClN3O4/c1-16(2,24-13-5-3-12(17)4-6-13)14(21)19-15(22)18-11-20-7-9-23-10-8-20/h3-6H,7-11H2,1-2H3,(H2,18,19,21,22) CC(C)(OC1=CC=C(Cl)C=C1)C(=O)NC(=O)NCN1CCOCC1 15 DDDQVDIPBFGVIG-UHFFFAOYSA-N 2348 C15H18ClN3O3S 355.84 2653 0.67 -2.14 32527-55-2 64.09 0 tiaramide " -INDIGO-08151712102D 23 25 0 0 0 0 0 0 0 0999 V2000 -0.3583 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -0.7370 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -2.3870 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 14 18 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 M END " NTA-194, solantal, FK 1160 refer to mono-HCl salt; RN given refers to parent cpd; structure f 6 7 2 0 1 2 4 NA 6 1 InChI=1S/C15H18ClN3O3S/c16-11-1-2-13-12(9-11)19(15(22)23-13)10-14(21)18-5-3-17(4-6-18)7-8-20/h1-2,9,20H,3-8,10H2 OCCN1CCN(CC1)C(=O)CN1C(=O)SC2=C1C=C(Cl)C=C2 17 HTJXMOGUGMSZOG-UHFFFAOYSA-N 2351 C10H16Br2N2O2 356.058 2192 0.23 -2.2 54-91-1 40.62 0 pipobroman " -INDIGO-08151712102D 16 16 0 0 0 0 0 0 0 0999 V2000 1.4289 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.9735 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -2.7985 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 M END " An antineoplastic agent that acts by alkylation. f 0 8 2 0 2 2 4 NA 4 0 InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2 BrCCC(=O)N1CCN(CC1)C(=O)CCBr 8 NJBFOOCLYDNZJN-UHFFFAOYSA-N OFM 2352 C12H15Cl2NO5S 356.21 2624 -0.35 -2.2 15318-45-3 103.7 0 thiamphenicol " -INDIGO-08151712102D 21 21 0 0 0 0 0 0 0 0999 V2000 0.3585 -1.5630 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0734 -1.9747 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3585 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -3.4741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7883 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7883 -3.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -3.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7883 -4.7114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -3.8859 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -2.6486 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -3.2140 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9149 -3.9289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0894 -3.9289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 1 0 0 0 1 4 1 0 0 0 0 2 5 1 1 0 0 0 2 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 2 0 0 0 0 M END " A methylsulfonyl analog of CHLORAMPHENICOL. It is an antibiotic and immunosuppressive agent. f 6 5 1 0 2 1 6 NA 6 3 InChI=1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18)/t9-,10-/m1/s1 CS(=O)(=O)C1=CC=C(C=C1)[C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl 10 OTVAEFIXJLOWRX-NXEZZACHSA-N 2353 C20H17FO3S 356.41 2534 3.16 -4.15 38194-50-2 54.37 0 sulindac 34 -ac " -INDIGO-08151712102D 25 27 0 0 0 0 0 0 0 0999 V2000 4.7468 -3.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7468 -3.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4612 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1757 -3.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1757 -3.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4612 -4.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9622 -4.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4772 -3.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9622 -2.8454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6522 -3.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2592 -5.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7072 -4.9649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7072 -2.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2592 -1.4477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0043 -0.6631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0662 -1.6192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6182 -1.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3633 -0.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5563 -0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9153 0.3916 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6604 1.1762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7223 0.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8902 -4.3379 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0043 -6.3626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0662 -5.4065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 2 1 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 12 7 1 0 0 0 0 9 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 15 1 0 0 0 0 20 18 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 5 23 1 0 0 0 0 11 24 2 0 0 0 0 11 25 1 0 0 0 0 M END " A sulfinylindene derivative prodrug whose sulfinyl moiety is converted in vivo to an active NSAID analgesic. Specifically, the prodrug is converted by liver enzymes to a sulfide which is excreted in the bile and then reabsorbed from the intestine. This helps to maintain constant blood levels with reduced gastrointestinal side effects. t 12 3 5 0 1 1 4 NA 3 1 InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9- CC1=C(CC(O)=O)C2=C(C=CC(F)=C2)\C1=C/C1=CC=C(C=C1)S(C)=O 19 26 MLKXDPUZXIRXEP-MFOYZWKCSA-N OFP 2355 C20H25FN4O 356.445 1908 3.13 -3.32 27367-90-4 48.47 0 niaprazine " -INDIGO-08151712102D 26 28 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2888 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2888 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0012 -4.4485 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 21 24 2 0 0 0 0 22 25 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 M END " selective brain catecholamine depletor; RN given refers to parent cpd; structure t 11 8 1 0 1 1 6 NA 5 1 InChI=1S/C20H25FN4O/c1-16(23-20(26)17-3-2-9-22-15-17)8-10-24-11-13-25(14-12-24)19-6-4-18(21)5-7-19/h2-7,9,15-16H,8,10-14H2,1H3,(H,23,26) CC(CCN1CCN(CC1)C1=CC=C(F)C=C1)NC(=O)C1=CN=CC=C1 18 RSKQGBFMNPDPLR-UHFFFAOYSA-N 2356 C19H20N2O3S 356.44 2179 3.53 -4.91 111025-46-8 68.29 0 pioglitazone 145 -glitazone " -INDIGO-08151712102D 25 27 0 0 0 0 0 0 0 0999 V2000 -2.6469 -2.4258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3614 -2.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9325 -2.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0932 -1.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1925 -2.0144 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9325 -1.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2160 -2.4258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3010 -1.0154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7483 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4300 -1.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2160 -0.7759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5036 -2.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2140 -0.9867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5036 -1.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2129 -0.7759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9274 -1.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6418 -0.7759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3562 -1.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0686 -0.7759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3562 -2.0144 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7851 -1.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0686 -2.4258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7851 -2.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4996 -2.4258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2140 -2.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 9 10 1 0 0 0 0 10 13 2 0 0 0 0 11 14 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 M END " Pioglitazone is a thiazolidinedione that depends on the presence of insulin for its mechanism of action. Pioglitazone decreases insulin resistance in the periphery and in the liver resulting in increased insulin-dependent glucose disposal and decreased hepatic glucose output. Pioglitazone is not an insulin secretagogue. Pioglitazone is an agonist for peroxisome proliferator-activated receptor-gamma (PPAR-gamma). PPAR receptors are found in tissues important for insulin action such as adipose tissue, skeletal muscle, and liver. Activation of PPAR-gamma nuclear receptors modulates the transcription of a number of insulin responsive genes involved in the control of glucose and lipid metabolism. t 11 6 2 0 0 2 7 NA 5 1 InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23) CCC1=CC=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)N=C1 19 85 HYAFETHFCAUJAY-UHFFFAOYSA-N OFP 2357 C20H24N2O2S 356.48 1383 3.66 -4.33 3105-97-3 52.57 0 hycanthone " -INDIGO-08151712102D 25 27 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -1.9735 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.4485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -4.8620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -6.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 M END " Potentially toxic, but effective antischistosomal agent, it is a metabolite of LUCANTHONE. f 12 7 1 0 0 1 7 NA 4 2 InChI=1S/C20H24N2O2S/c1-3-22(4-2)12-11-21-16-10-9-14(13-23)20-18(16)19(24)15-7-5-6-8-17(15)25-20/h5-10,21,23H,3-4,11-13H2,1-2H3 CCN(CC)CCNC1=CC=C(CO)C2=C1C(=O)C1=CC=CC=C1S2 17 MFZWMTSUNYWVBU-UHFFFAOYSA-N 2358 C23H32O3 356.506 2341 5.26 -5.04 1169-79-5 49.69 1 quinestradol -estr- " -INDIGO-08151712102D 29 33 0 0 0 0 0 0 0 0999 V2000 2.0942 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0942 -1.9775 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0942 -2.8087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3798 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8066 -1.5620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3798 -3.2242 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5190 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8066 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5190 -1.9775 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6674 -2.8087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3798 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2335 -1.5640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0450 -3.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -4.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0450 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7574 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7574 -4.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4699 -3.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4699 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1843 -4.4689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8987 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1383 -3.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5825 -4.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9694 -3.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2355 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3798 -2.3992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -3.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0942 -3.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 29 1 6 0 0 0 4 8 1 0 0 0 0 5 9 1 1 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 27 1 1 0 0 0 10 7 1 0 0 0 0 11 8 1 0 0 0 0 10 13 1 6 0 0 0 11 14 1 0 0 0 0 11 28 1 6 0 0 0 12 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 26 1 0 0 0 0 M END " f 6 17 0 0 0 0 2 NA 3 2 InChI=1S/C23H32O3/c1-23-11-10-18-17-9-7-16(26-15-4-2-3-5-15)12-14(17)6-8-19(18)20(23)13-21(24)22(23)25/h7,9,12,15,18-22,24-25H,2-6,8,10-11,13H2,1H3/t18-,19-,20+,21-,22+,23+/m1/s1 C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(OC3CCCC3)=C4)[C@@H]1C[C@@H](O)[C@@H]2O 24 ODYKCPYPRCJXLY-PZORDLPLSA-N 2359 C23H32O3 356.506 1064 6.32 -5.76 979-32-8 46.53 1 estradiol valerate 13 estr- " -INDIGO-08151712102D 29 32 0 0 0 0 0 0 0 0999 V2000 1.4252 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -1.9781 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4252 -2.8095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7126 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -1.5624 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7126 -3.2252 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8525 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.8095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7126 -4.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -3.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -4.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -4.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1378 -3.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1378 -4.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8525 -4.4702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -2.3999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.6347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -3.6347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8523 -0.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8523 0.5003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5668 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2812 -0.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9957 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7102 -0.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 23 1 6 0 0 0 4 8 1 0 0 0 0 5 9 1 1 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 21 1 1 0 0 0 7 10 1 0 0 0 0 11 8 1 0 0 0 0 11 13 1 0 0 0 0 11 22 1 6 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 9 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 M END " The 17-beta-isomer of estradiol, an aromatized C18 steroid with hydroxyl group at 3-beta- and 17-beta-position. Estradiol-17-beta is the most potent form of mammalian estrogenic steroids f 6 16 1 0 0 1 5 NA 3 1 InChI=1S/C23H32O3/c1-3-4-5-22(25)26-21-11-10-20-19-8-6-15-14-16(24)7-9-17(15)18(19)12-13-23(20,21)2/h7,9,14,18-21,24H,3-6,8,10-13H2,1-2H3/t18-,19-,20+,21+,23+/m1/s1 CCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=C(C=CC(O)=C4)[C@H]3CC[C@]12C 22 7 RSEPBGGWRJCQGY-RBRWEJTLSA-N OFP 2360 C22H32N2O2 356.51 948 3.32 -5.17 86197-47-9 64.52 0 dopexamine -opamine " -INDIGO-08151712102D 26 27 0 0 0 0 0 0 0 0999 V2000 -3.5722 -1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8581 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2862 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -1.9722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9982 -1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2862 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4280 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7142 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9982 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4282 -1.9722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7142 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4282 -3.6213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 -2.3855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5701 -1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2841 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9982 -1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9982 -1.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7142 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7142 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4262 -1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4262 -1.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 M END " f 12 10 0 0 0 0 13 NA 4 4 InChI=1S/C22H32N2O2/c25-21-11-10-20(18-22(21)26)13-17-24-15-7-2-1-6-14-23-16-12-19-8-4-3-5-9-19/h3-5,8-11,18,23-26H,1-2,6-7,12-17H2 OC1=C(O)C=C(CCNCCCCCCNCCC2=CC=CC=C2)C=C1 12 RYBJORHCUPVNMB-UHFFFAOYSA-N 2361 C11H14Cl2N2O5S 357.2 3841 -0.55 -2.15 4302-95-8 129.72 0 tevenel " -INDIGO-08151712102D 21 21 0 0 0 0 0 0 0 0999 V2000 0.3585 -1.5630 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0734 -1.9747 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3585 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -3.4741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7883 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7883 -3.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -3.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7883 -4.7114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -3.8859 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -2.6486 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -3.2140 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -2.8002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9149 -3.9289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0894 -3.9289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 1 0 0 0 1 4 1 0 0 0 0 2 5 1 1 0 0 0 2 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 2 0 0 0 0 M END " sulfamoyl analog of D-threo-chloramphenicol; structure f 6 4 1 0 2 1 6 NA 7 4 InChI=1S/C11H14Cl2N2O5S/c12-10(13)11(18)15-8(5-16)9(17)6-1-3-7(4-2-6)21(14,19)20/h1-4,8-10,16-17H,5H2,(H,15,18)(H2,14,19,20)/t8-,9-/m1/s1 NS(=O)(=O)C1=CC=C(C=C1)[C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl 10 HODRFAVLXIFVTR-RKDXNWHRSA-N 2362 C17H15N3O6 357.322 284 3.31 -3.76 80573-04-2 148.65 0 balsalazide 9 -salazide " -INDIGO-08151712102D 26 27 0 0 0 0 0 0 0 0999 V2000 2.1434 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -7.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -9.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -8.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 17 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 M END " a mesalamine 5-aminosalicylate prodrug; 99% of ingested drug remains intact through the stomach and is delivered to and activated in the colon; used for inflammatory bowel disease, ulcerative colitis and radiation-induced proctosigmoiditis but avoided in patients with known hypersensitivity reaction to salicylates or mesalamine f 12 2 3 0 0 3 7 NA 9 4 InChI=1S/C17H15N3O6/c21-14-6-5-12(9-13(14)17(25)26)20-19-11-3-1-10(2-4-11)16(24)18-8-7-15(22)23/h1-6,9,21H,7-8H2,(H,18,24)(H,22,23)(H,25,26)/b20-19+ OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O 17 9 IPOKCKJONYRRHP-FMQUCBEESA-N OFP 2363 C16H11N3O5S 357.34 970 0.2 -4.05 90101-16-9 96.88 0 droxicam -icam " -INDIGO-08151712102D 25 28 0 0 0 0 0 0 0 0999 V2000 1.4309 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -2.3869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -2.3869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -4.8619 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1945 -5.5026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2446 -5.4944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8598 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8598 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8598 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8598 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 13 2 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 12 16 1 0 0 0 0 12 18 2 0 0 0 0 12 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 16 22 1 0 0 0 0 17 23 2 0 0 0 0 20 24 2 0 0 0 0 21 24 1 0 0 0 0 22 25 2 0 0 0 0 23 25 1 0 0 0 0 M END " f 11 1 4 0 0 2 1 NA 8 0 InChI=1S/C16H11N3O5S/c1-18-13-14(10-6-2-3-7-11(10)25(18,22)23)24-16(21)19(15(13)20)12-8-4-5-9-17-12/h2-9H,1H3 CN1C2=C(OC(=O)N(C2=O)C2=CC=CC=N2)C2=C(C=CC=C2)S1(=O)=O 26 OEHFRZLKGRKFAS-UHFFFAOYSA-N 2364 C16H14F3NO3S 357.35 2704 3.43 -4.67 82964-04-3 49.77 0 tolrestat -restat " -INDIGO-08151712102D 24 25 0 0 0 0 0 0 0 0999 V2000 -0.3562 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -1.5620 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -4.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -4.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -4.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -4.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -5.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -4.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -5.6993 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6571 -6.0002 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2457 -5.2857 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -4.4587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 -4.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 16 2 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 23 24 1 0 0 0 0 M END " f 10 4 2 0 3 2 5 NA 4 1 InChI=1S/C16H14F3NO3S/c1-20(8-13(21)22)15(24)11-5-3-4-10-9(11)6-7-12(23-2)14(10)16(17,18)19/h3-7H,8H2,1-2H3,(H,21,22) COC1=CC=C2C(=CC=CC2=C1C(F)(F)F)C(=S)N(C)CC(O)=O 13 LUBHDINQXIHVLS-UHFFFAOYSA-N 5609 5405 2050232-20-5 belantamab mafodotin -tamab " Mrv2001 12112006090D 0 0 0 0 0 999 V3000 M V30 BEGIN CTAB M V30 COUNTS 0 0 0 0 0 M V30 BEGIN ATOM M V30 END ATOM M V30 END CTAB M END " Belantamab mafodotin-blmf is an antibody-drug conjugate (ADC). The antibody component is an afucosylated IgG1 directed against BCMA, a protein expressed on normal B lymphocytes and multiple myeloma cells. The small molecule component is MMAF, a microtubule inhibitor. Upon binding to BCMA, belantamab mafodotin-blmf is internalized followed by release of MMAF via proteolytic cleavage. The released MMAF intracellularly disrupts the microtubule network, leading to cell cycle arrest and apoptosis. f NA 2365 C19H19NO6 357.362 1070 2.42 -4.43 62992-61-4 90.93 0 etersalate " -INDIGO-08151712102D 26 27 0 0 0 0 0 0 0 0999 V2000 3.5722 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0011 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8598 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2887 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8598 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2887 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -2.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0011 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 M END " f 12 4 3 0 0 3 9 NA 7 1 InChI=1S/C19H19NO6/c1-13(21)20-15-7-9-16(10-8-15)24-11-12-25-19(23)17-5-3-4-6-18(17)26-14(2)22/h3-10H,11-12H2,1-2H3,(H,20,21) CC(=O)NC1=CC=C(OCCOC(=O)C2=C(OC(C)=O)C=CC=C2)C=C1 18 PXBFSRVXEKCBFP-UHFFFAOYSA-N 2366 C18H23N5O3 357.414 462 0.9 -2.36 58166-83-9 90.7 0 cafedrine -drine " -INDIGO-08151712102D 26 28 0 0 0 0 0 0 0 0999 V2000 -0.3580 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0721 -2.7968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -3.2101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0721 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7841 -2.7968 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5001 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2142 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7841 -1.5611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4981 -3.2101 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7841 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2142 -1.5611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2142 -4.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9282 -2.7968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4981 -4.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2121 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2142 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9282 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6423 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2121 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9282 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6423 -1.5611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9282 -1.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6423 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6423 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 7 4 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 11 7 1 0 0 0 0 7 12 1 1 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 11 16 1 1 0 0 0 11 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 19 23 2 0 0 0 0 21 24 1 0 0 0 0 22 25 2 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 M END " f 9 7 2 0 0 2 6 NA 8 2 InChI=1S/C18H23N5O3/c1-12(15(24)13-7-5-4-6-8-13)19-9-10-23-11-20-16-14(23)17(25)22(3)18(26)21(16)2/h4-8,11-12,15,19,24H,9-10H2,1-3H3/t12-,15-/m0/s1 C[C@H](NCCN1C=NC2=C1C(=O)N(C)C(=O)N2C)[C@H](O)C1=CC=CC=C1 18 UJSKUDDDPKGBJY-WFASDCNBSA-N 4603 S5Sb2 403.82 4838 3.33 1315-04-4 antimony pentasulfide " -INDIGO-08151712082D 7 6 0 0 0 0 0 0 0 0999 V2000 -3.6536 -0.5598 0.0000 Sb 0 0 0 0 0 0 0 0 0 0 0 0 -2.8286 -0.5598 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0036 -0.5598 0.0000 Sb 0 0 0 0 0 0 0 0 0 0 0 0 -4.0661 -1.2743 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0661 0.1546 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5911 0.1546 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5911 -1.2743 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 2 0 0 0 0 M END " f 0 0 0 0 0 0 2 NA 0 0 InChI=1S/5S.2Sb S=[Sb](=S)S[Sb](=S)=S 4 PPKVREKQVQREQD-UHFFFAOYSA-N 2367 C22H22F3N 357.42 647 6.35 -6.81 226256-56-0 12.03 1 cinacalcet 42 -calcet " -INDIGO-08151712102D 26 28 0 0 0 0 0 0 0 0999 V2000 2.1441 -2.3855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4301 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8582 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1441 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7161 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8582 -3.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4321 -3.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8582 -4.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5701 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4321 -4.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1441 -4.8714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5701 -4.8714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2821 -3.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4260 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2821 -4.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4260 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8541 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5681 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8541 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2830 -1.9738 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.5672 -3.2105 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2826 -2.7980 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 6 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 13 2 0 0 0 0 12 16 1 0 0 0 0 14 17 2 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 M END " f 16 6 0 0 3 0 7 NA 1 1 InChI=1S/C22H22F3N/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3/t16-/m1/s1 C[C@@H](NCCCC1=CC(=CC=C1)C(F)(F)F)C1=CC=CC2=C1C=CC=C2 17 19 VDHAWDNDOKGFTD-MRXNPFEDSA-N OFP 2368 C18H19N3O3S 357.43 2405 3.02 -3.97 122320-73-4 71.53 0 rosiglitazone 9 -glitazone " -INDIGO-08151712102D 25 27 0 0 0 0 0 0 0 0999 V2000 1.8012 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8012 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0847 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0847 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3722 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3722 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3422 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0566 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7732 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4876 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4876 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2021 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9145 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2021 -1.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6310 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9145 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6310 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5151 -3.6253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2301 -3.2136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9834 -3.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5361 -2.9376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1244 -2.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3173 -2.3932 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4608 -1.4694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1540 -4.3572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 1 18 1 0 0 0 0 19 18 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 22 24 2 0 0 0 0 20 25 2 0 0 0 0 M END " A thiazolidinedione that functions as a selective agonist for PPAR GAMMA. It improves INSULIN SENSITIVITY in adipose tissue, skeletal muscle, and the liver of patients with TYPE 2 DIABETES MELLITUS. t 11 5 2 0 0 2 7 NA 6 1 InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23) CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=CC=N1 19 3 YASAKCUCGLMORW-UHFFFAOYSA-N OFP 2369 C21H27NO4 357.45 1874 1.05 -2.23 20594-83-6 73.16 0 nalbuphine 9 nal- " -INDIGO-08151712102D 28 33 0 0 0 0 0 0 0 0999 V2000 0.7290 -1.8594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3174 -2.5741 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0962 -3.2806 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0962 -1.8655 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1427 -2.5741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9215 -3.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3174 -3.9891 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5058 -2.5679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9215 -1.8655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3154 -1.1488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5543 -3.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3331 -3.9891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3331 -2.5741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5365 -4.5584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1427 -3.9891 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5099 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0301 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1584 -3.9891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1584 -2.5741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5420 -4.7100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7447 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5720 -4.7038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5720 -3.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7447 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5700 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5700 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3174 -4.8144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7393 -1.3823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 6 0 0 0 7 3 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 28 1 6 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 15 7 1 0 0 0 0 7 27 1 1 0 0 0 8 16 1 0 0 0 0 9 13 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 15 11 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 15 20 1 6 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 23 2 0 0 0 0 19 23 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 24 26 1 0 0 0 0 25 26 1 0 0 0 0 M END " A narcotic used as a pain medication. It appears to be an agonist at KAPPA RECEPTORS and an antagonist or partial agonist at MU RECEPTORS. f 6 15 0 0 0 0 2 NA 5 3 InChI=1S/C21H27NO4/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12/h4-5,12,15-16,19,23-25H,1-3,6-11H2/t15-,16+,19-,20-,21+/m0/s1 O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5 26 7 NETZHAKZCGBWSS-CEDHKZHLSA-N OFP 2370 C22H31NO3 357.494 2028 4.69 -4.55 5633-20-5 49.77 0 oxybutynin 143 -verine " -INDIGO-08151712102D 26 27 0 0 0 0 0 0 0 0999 V2000 2.0255 -3.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8266 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0255 -3.0771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7395 -4.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3114 -4.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8266 -2.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1146 -3.6213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7395 -5.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4556 -3.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5995 -3.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3114 -5.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1146 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4556 -5.5506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1676 -4.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1166 -4.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5995 -5.5506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5995 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1676 -5.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1166 -5.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3135 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0275 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7395 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4535 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7395 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1676 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0255 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 19 1 0 0 0 0 17 20 3 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 M END " Oxybutynin acts as a competitive antagonist of acetylcholine at post-ganglionic muscarinic receptors, resulting in relaxation of bladder smooth muscle. Oxybutynin is a racemic (50:50) mixture of R- and S-isomers. Antimuscarinic activity resides predominantly in the R-isomer. The R-isomer of oxybutynin shows greater selectivity for the M1 and M3 muscarinic subtypes (predominant in bladder detrusor muscle and parotid gland) compared to the M2 subtype (predominant in cardiac tissue). t 6 13 1 2 0 1 10 NA 4 1 InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3 CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1 13 110 XIQVNETUBQGFHX-UHFFFAOYSA-N OFP 2371 C18H13ClFN3O2 357.77 656 1.91 -4.48 75696-02-5 76.69 0 cinolazepam -azepam " -INDIGO-08151712102D 25 27 0 0 0 0 0 0 0 0999 V2000 -0.2477 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9622 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2477 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4667 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9622 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6122 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4667 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1833 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6766 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9622 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1801 -3.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1833 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8957 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7728 -3.3675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6469 -3.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8946 -4.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8957 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9089 -5.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6029 -3.9592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6101 -3.6234 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1945 -5.6215 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6316 -5.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3235 -4.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3378 -5.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 3 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 11 6 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 18 2 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 M END " t 12 3 2 1 2 2 3 NA 5 1 InChI=1S/C18H13ClFN3O2/c19-11-6-7-15-13(10-11)16(12-4-1-2-5-14(12)20)22-17(24)18(25)23(15)9-3-8-21/h1-2,4-7,10,17,24H,3,9H2 OC1N=C(C2=CC(Cl)=CC=C2N(CCC#N)C1=O)C1=C(F)C=CC=C1 20 XAXMYHMKTCNRRZ-UHFFFAOYSA-N 2372 C19H16ClNO4 357.79 1440 4.18 -5.17 53-86-1 68.53 0 indomethacin 146 -metacin " -INDIGO-08151712102D 25 27 0 0 0 0 0 0 0 0999 V2000 1.0727 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -5.2734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -4.0370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -2.7984 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -2.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 20 24 2 0 0 0 0 22 25 1 0 0 0 0 M END " A non-steroidal anti-inflammatory agent (NSAID) that inhibits CYCLOOXYGENASE, which is necessary for the formation of PROSTAGLANDINS and other AUTACOIDS. It also inhibits the motility of POLYMORPHONUCLEAR LEUKOCYTES. Additional data needed to determine whether in vitro activity against SARS-CoV-2 corresponds with clinical efficacy in the treatment of COVID-19. f 14 3 2 0 1 2 4 NA 5 1 InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23) COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O 18 126 CGIGDMFJXJATDK-UHFFFAOYSA-N OFP 2373 C19H16ClNO4 357.79 698 4.47 -4.97 25803-14-9 68.53 0 clometacin -metacin " -INDIGO-08151712102D 25 27 0 0 0 0 0 0 0 0999 V2000 1.0727 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -5.2734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -2.7984 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -2.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 20 24 2 0 0 0 0 22 25 1 0 0 0 0 M END " f 14 3 2 0 1 2 5 NA 5 1 InChI=1S/C19H16ClNO4/c1-11-18(19(24)12-3-5-13(20)6-4-12)15-8-7-14(25-2)9-16(15)21(11)10-17(22)23/h3-9H,10H2,1-2H3,(H,22,23) COC1=CC2=C(C=C1)C(C(=O)C1=CC=C(Cl)C=C1)=C(C)N2CC(O)=O 18 DGMZLCLHHVYDIS-UHFFFAOYSA-N 2374 C22H28ClNO 357.92 2437 6.33 -6.65 64294-95-7 12.47 1 setastine -astine " -INDIGO-08151712102D 25 27 0 0 0 0 0 0 0 0999 V2000 -0.5640 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1505 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2784 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2784 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5640 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8650 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2784 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9949 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1525 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2784 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5794 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9949 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7073 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1525 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2784 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2938 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7073 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5640 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4781 -2.4074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8097 -3.8568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4217 -4.8619 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2212 -2.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6347 -3.8568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9643 -2.4074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1506 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 25 1 0 0 0 0 M END " t 12 10 0 0 1 0 6 NA 2 0 InChI=1S/C22H28ClNO/c1-22(19-9-5-4-6-10-19,20-11-13-21(23)14-12-20)25-18-17-24-15-7-2-3-8-16-24/h4-6,9-14H,2-3,7-8,15-18H2,1H3 CC(OCCN1CCCCCC1)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1 16 VBSPHZOBAOWFCL-UHFFFAOYSA-N 2376 C16H21Cl2N3O2 358.26 302 3.24 -3.76 16506-27-7 58.36 0 bendamustine 7 -mustine " -INDIGO-08151712102D 23 24 0 0 0 0 0 0 0 0999 V2000 1.6531 -3.7931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -3.2100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0721 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7840 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0721 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4981 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2141 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9281 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2141 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6422 -1.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9281 -3.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9281 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2141 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6422 -2.3855 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9281 -1.1478 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 M END " A nitrogen mustard compound that functions as an ALKYLATING ANTINEOPLASTIC AGENT and is used in the treatment of CHRONIC LYMPHOCYTIC LEUKEMIA and NON-HODGKIN'S LYMPHOMA. f 7 8 1 0 2 1 9 NA 5 1 InChI=1S/C16H21Cl2N3O2/c1-20-14-6-5-12(21(9-7-17)10-8-18)11-13(14)19-15(20)3-2-4-16(22)23/h5-6,11H,2-4,7-10H2,1H3,(H,22,23) CN1C(CCCC(O)=O)=NC2=CC(=CC=C12)N(CCCl)CCCl 11 4 YTKUWDBFDASYHO-UHFFFAOYSA-N ONP 4543 Cl2Hg 271.49 4787 -0.22 -0.52 7487-94-7 mercuric chloride -mer- " -INDIGO-08151712082D 3 2 0 0 0 0 0 0 0 0999 V2000 0.7071 0.1179 0.0000 Hg 0 0 0 0 0 0 0 0 0 0 0 0 1.5321 0.1179 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1179 0.1179 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 M END " Mercury chloride (HgCl2). A highly toxic compound that volatizes slightly at ordinary temperature and appreciably at 100 degrees C. It is corrosive to mucous membranes and used as a topical antiseptic and disinfectant. f 0 0 0 0 2 0 0 NA 0 0 InChI=1S/2ClH.Hg/h2*1H;/q;;+2/p-2 Cl[Hg]Cl 0 LWJROJCJINYWOX-UHFFFAOYSA-L 2377 C21H26O5 358.434 2253 1.66 -3.51 53-03-2 91.67 0 prednisone 337 pred- " -INDIGO-08151712102D 29 32 0 0 1 0 0 0 0 0999 V2000 8.8098 -5.0973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0954 -5.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0954 -6.3348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8098 -6.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5243 -6.3348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5243 -5.5098 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2388 -5.0973 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2388 -6.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9532 -6.3348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9532 -5.5098 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9532 -3.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2388 -4.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6677 -5.0973 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6677 -4.2723 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.4523 -5.3522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9372 -4.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4523 -4.0174 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3809 -6.7473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5243 -4.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5243 -3.8598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7073 -3.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1553 -2.6197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5143 -3.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0663 -3.6744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2492 -3.8039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6677 -3.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6677 -5.9223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9532 -4.6848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2388 -5.9223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 5 8 1 0 0 0 0 7 6 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 11 14 1 0 0 0 0 12 7 1 0 0 0 0 10 13 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 3 18 2 0 0 0 0 6 19 1 1 0 0 0 12 20 2 0 0 0 0 17 21 1 1 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 17 25 1 6 0 0 0 14 26 1 1 0 0 0 13 27 1 6 0 0 0 10 28 1 1 0 0 0 7 29 1 6 0 0 0 M END " A synthetic anti-inflammatory glucocorticoid derived from CORTISONE. It is biologically inert and converted to PREDNISOLONE in the liver. f 0 14 7 0 0 3 2 NA 5 2 InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO 23 233 XOFYZVNMUHMLCC-ZPOLXVRWSA-N OFP 2378 C20H26N2O4 358.438 1512 2.64 -4.14 122898-67-3 60.03 0 itopride -pride " -INDIGO-08151712102D 26 27 0 0 0 0 0 0 0 0999 V2000 1.7872 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3594 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -2.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3594 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 M END " f 12 7 1 0 0 1 9 NA 6 1 InChI=1S/C20H26N2O4/c1-22(2)11-12-26-17-8-5-15(6-9-17)14-21-20(23)16-7-10-18(24-3)19(13-16)25-4/h5-10,13H,11-12,14H2,1-4H3,(H,21,23) COC1=C(OC)C=C(C=C1)C(=O)NCC1=CC=C(OCCN(C)C)C=C1 14 QQQIECGTIMUVDS-UHFFFAOYSA-N 2379 C21H28NO4 358.457 646 -1.7 -5.21 51598-60-8 59.06 0 cimetropium -trop- " -INDIGO-08151712102D 26 30 0 0 1 0 0 0 0 0999 V2000 0.8111 0.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4999 -0.1173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3203 -0.0281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8076 -0.6938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8968 -1.5139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5625 -1.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0605 -0.5572 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9893 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1275 -1.3591 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6113 -0.9304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6396 -0.9304 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1197 -1.6427 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8432 -2.0391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8248 -1.2143 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5393 -2.0740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1261 -2.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3011 -2.7872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5379 -3.5029 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3629 -3.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7747 -4.2186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1247 -4.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5365 -4.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1233 -5.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2983 -5.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8865 -4.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2997 -4.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 1 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 10 1 6 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 6 0 0 0 14 13 1 6 0 0 0 7 14 1 0 0 0 0 12 14 1 0 0 0 0 9 15 1 6 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 18 21 1 6 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 M CHG 1 2 1 M END " f 6 14 1 0 0 1 7 NA 5 1 InChI=1S/C21H28NO4/c1-22(11-13-7-8-13)17-9-15(10-18(22)20-19(17)26-20)25-21(24)16(12-23)14-5-3-2-4-6-14/h2-6,13,15-20,23H,7-12H2,1H3/q+1/t15-,16-,17-,18+,19-,20+,22?/m1/s1 C[N+]1(CC2CC2)[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1 22 QVVOZYKELHAIPX-WVHCHWADSA-N 2380 C16H26N2O5S 358.45 640 0.47 -3.55 82009-34-5 129.72 0 cilastatin 7 -stat- " -INDIGO-08151712102D 25 25 0 0 0 0 0 0 0 0999 V2000 -3.9482 2.7402 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2337 3.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6627 3.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9482 1.9152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3772 2.7402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6627 3.9777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5193 2.7402 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8048 3.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0903 2.7402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3759 3.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3386 2.7402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0531 3.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7676 2.7402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4820 3.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7676 1.9152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0531 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1965 2.7402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4820 3.9777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0531 0.6777 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3386 1.9152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0531 -0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7675 0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3509 0.8485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4820 -0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3386 1.0902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 6 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 16 19 1 0 0 0 0 16 20 2 0 0 0 0 21 22 1 0 0 0 0 19 21 1 0 0 0 0 22 19 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 19 25 1 1 0 0 0 M END " A renal dehydropeptidase-I and leukotriene D4 dipeptidase inhibitor. Since the antibiotic, IMIPENEM, is hydrolyzed by dehydropeptidase-I, which resides in the brush border of the renal tubule, cilastatin is administered with imipenem to increase its effectiveness. The drug also inhibits the metabolism of leukotriene D4 to leukotriene E4. f 0 11 5 0 0 3 11 NA 7 4 InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1 CC1(C)C[C@@H]1C(=O)N\C(=C/CCCCSC[C@H](N)C(O)=O)C(O)=O 8 3 DHSUYTOATWAVLW-WFVMDLQDSA-N OFP 2381 C19H22N2O3S 358.46 905 3.91 -4.22 477-93-0 42.01 0 dimethoxanate " -INDIGO-08151712102D 25 27 0 0 0 0 0 0 0 0999 V2000 -5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 4.9500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 12 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 M END " f 12 6 1 0 0 1 7 NA 5 0 InChI=1S/C19H22N2O3S/c1-20(2)11-12-23-13-14-24-19(22)21-15-7-3-5-9-17(15)25-18-10-6-4-8-16(18)21/h3-10H,11-14H2,1-2H3 CN(C)CCOCCOC(=O)N1C2=CC=CC=C2SC2=C1C=CC=C2 19 OOVJCSPCMCAXEX-UHFFFAOYSA-N 2382 C22H30O4 358.478 477 3.16 -3.91 2181-04-6 74.6 0 potassium canrenoate " -INDIGO-08151712102D 29 32 0 0 0 0 0 0 0 0999 V2000 0.7106 -1.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -2.3897 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7106 -3.2231 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4232 -1.9740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0041 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -3.6388 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1358 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1358 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -3.2231 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0041 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4293 -3.6388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7167 -4.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4293 -2.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4293 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5672 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 -4.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8545 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8545 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5692 -4.8818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -2.8136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -4.0484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -4.0484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 29 1 6 0 0 0 4 8 1 6 0 0 0 4 9 1 1 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 12 6 1 0 0 0 0 6 13 1 0 0 0 0 6 27 1 1 0 0 0 7 10 1 0 0 0 0 8 14 1 0 0 0 0 12 11 1 0 0 0 0 12 15 1 0 0 0 0 12 28 1 6 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 1 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 19 1 0 0 0 0 17 21 1 0 0 0 0 17 22 2 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 23 25 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 M END " A synthetic pregnadiene derivative with anti-aldosterone activity. f 0 16 6 0 0 2 3 NA 4 2 InChI=1S/C22H30O4/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21,26)12-8-19(24)25/h3-4,13,16-18,26H,5-12H2,1-2H3,(H,24,25)/t16-,17+,18+,20+,21+,22-/m1/s1 C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@]2(O)CCC(O)=O 22 PBKZPPIHUVSDNM-WNHSNXHDSA-N 2384 C24H42N2 358.614 3744 7.27 -5.87 3590-16-7 6.48 1 feclemine " -INDIGO-08151712102D 26 27 0 0 0 0 0 0 0 0999 V2000 -0.4808 -2.7648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2337 -2.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4799 -3.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1944 -2.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9490 -2.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2356 -1.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1944 -4.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2347 -4.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1942 -1.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9089 -2.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3615 -3.4787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9500 -1.1161 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1943 -4.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2355 -4.8285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9088 -1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6232 -2.3541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1852 -3.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9495 -4.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9492 -0.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6626 -1.5273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4789 -5.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6233 -1.5268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1851 -4.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6621 -4.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2356 0.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6635 -2.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 21 1 0 0 0 0 15 22 2 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 M END " t 6 18 0 0 0 0 11 NA 2 0 InChI=1S/C24H42N2/c1-5-25(6-2)19-23(20-26(7-3)8-4)24(21-15-11-9-12-16-21)22-17-13-10-14-18-22/h9,11-12,15-16,22-24H,5-8,10,13-14,17-20H2,1-4H3 CCN(CC)CC(CN(CC)CC)C(C1CCCCC1)C1=CC=CC=C1 10 QDMORDTWFMWOFA-UHFFFAOYSA-N 2385 C18H15ClN2O2S 358.84 1113 2.35 -5.04 202409-33-4 59.92 0 etoricoxib -coxib " -INDIGO-08151712102D 24 26 0 0 0 0 0 0 0 0999 V2000 1.7872 -6.5119 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.7984 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2007 -2.0840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3757 -2.0840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 20 24 2 0 0 0 0 M END " A sulfone and pyridine derivative that acts as a cyclooxygenase-2 inhibitor. It is used as a NSAID for the treatment of pain associated with RHEUMATOID ARTHRITIS and ANKYLOSING SPONDYLITIS. It is also used for the short-term treatment of moderate postoperative dental pain. f 16 2 0 0 1 0 3 NA 4 0 InChI=1S/C18H15ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-11H,1-2H3 CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O 20 MNJVRJDLRVPLFE-UHFFFAOYSA-N 2386 C15H22FN3O6 359.354 480 0.84 -3.16 154361-50-9 120.69 0 capecitabine 46 -citabine " -INDIGO-08151712102D 25 26 0 0 0 0 0 0 0 0999 V2000 2.6618 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1344 -1.4117 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8684 -2.1830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9671 -1.4117 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5210 -2.6863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1544 -2.5942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4499 -0.7447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2044 -2.1830 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4403 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1544 -3.4188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9880 -2.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4403 -1.3585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7263 -2.5942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4403 -3.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7263 -3.4188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4403 -4.6565 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0123 -3.8320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7018 -3.4188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4158 -3.8320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7018 -2.5942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1298 -3.4188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8459 -3.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5599 -3.4188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2739 -3.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9880 -3.4188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 1 1 0 0 0 3 6 1 0 0 0 0 4 7 1 6 0 0 0 8 4 1 0 0 0 0 8 5 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 8 11 1 1 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 M END " A deoxycytidine derivative and fluorouracil PRODRUG that is used as an ANTINEOPLASTIC ANTIMETABOLITE in the treatment of COLON CANCER; BREAST CANCER and GASTRIC CANCER. f 0 10 5 0 1 3 7 NA 9 3 InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1 CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O 15 26 GAGWJHPBXLXJQN-UORFTKCHSA-N OFP 2387 C17H21N5O4 359.386 2141 0.83 -1.83 40914-99-6 102.14 0 phentetramine " -INDIGO-08151712102D 26 28 0 0 0 0 0 0 0 0999 V2000 -2.8578 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -2.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -2.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1310 -3.3819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 24 26 1 0 0 0 0 M END " f 9 6 2 0 0 2 4 NA 9 2 InChI=1S/C17H21N5O4/c1-19(9-12(24)10-6-5-7-11(23)8-10)16-18-14-13(20(16)2)15(25)22(4)17(26)21(14)3/h5-8,12,23-24H,9H2,1-4H3 CN(CC(O)C1=CC(O)=CC=C1)C1=NC2=C(N1C)C(=O)N(C)C(=O)N2C 18 DGXRPIJZPGBJPJ-UHFFFAOYSA-N 4097 Xe 132.906 4371 1.28 14932-42-4 xenon (133Xe) gas 4 " -INDIGO-08151712122D 1 0 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 Xe 0 0 0 0 0 0 0 0 0 0 0 0 M ISO 1 1 133 M END " f 0 0 0 0 0 0 0 NA 0 0 InChI=1S/Xe/i1+2 [133Xe] 0 2 FHNFHKCVQCLJFQ-NJFSPNSNSA-N OFP 2388 C19H22FN3O3 359.401 1330 0.55 -2.76 119914-60-2 72.88 0 grepafloxacin -floxacin " -INDIGO-08151712102D 26 29 0 0 0 0 0 0 0 0999 V2000 1.4271 -4.7624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4271 -3.9372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7146 -3.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1396 -3.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7146 -2.6903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -3.9372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8541 -3.9352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1396 -2.6903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4271 -2.2747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -2.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -4.7624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7105 -3.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5687 -3.5216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8541 -4.7603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4271 -1.4496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7105 -2.6903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4250 -3.9352 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0114 -0.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8427 -0.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4250 -2.2788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1396 -2.6903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4250 -1.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8562 -2.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1396 -1.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5708 -2.6903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8562 -1.4537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 2 0 0 0 0 8 9 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 23 21 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 26 1 0 0 0 0 M END " t 6 9 4 0 1 2 3 NA 6 2 InChI=1S/C19H22FN3O3/c1-10-8-22(6-5-21-10)15-7-14-16(11(2)17(15)20)18(24)13(19(25)26)9-23(14)12-3-4-12/h7,9-10,12,21H,3-6,8H2,1-2H3,(H,25,26) CC1CN(CCN1)C1=C(F)C(C)=C2C(=O)C(=CN(C3CC3)C2=C1)C(O)=O 20 AIJTTZAVMXIJGM-UHFFFAOYSA-N OFM 5072 C65H90LuN14O19S2 1612.58 5275 437608-50-9 484.5 lutetium (177Lu) oxodotreotide Lutetium Lu 177 dotatate binds to somatostatin receptors with highest affinity for subtype 2 receptors (SSTR2). Upon binding to somatostatin receptor expressing cells, including malignant somatostatin receptor-positive tumors, the compound is internalized. The beta emission from Lu 177 induces cellular damage by formation of free radicals in somatostatin receptor-positive cells and in neighboring cells. f NA 2390 C14H21N3O6S 359.4 3421 -1.9 -1.6 525-94-0 150.03 0 adicillin -cillin " -INDIGO-08151712102D 25 26 0 0 0 0 0 0 0 0999 V2000 3.9776 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6921 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9776 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2632 -2.7985 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8486 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2632 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8486 -1.9735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0236 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5548 -1.5620 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0236 -1.9735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4401 -3.3819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3091 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4053 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1198 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4053 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8342 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5487 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2632 -1.9735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9776 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2632 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6921 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9776 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8486 -1.1485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4767 -1.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0882 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 1 1 6 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 7 5 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 9 1 0 0 0 0 10 7 1 0 0 0 0 7 23 1 6 0 0 0 10 8 1 0 0 0 0 8 11 2 0 0 0 0 10 12 1 1 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 18 17 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 1 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 M END " f 0 10 4 0 0 4 7 NA 9 4 InChI=1S/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t6-,8-,9+,11-/m1/s1 CC1(C)S[C@@H]2[C@H](NC(=O)CCC[C@@H](N)C(O)=O)C(=O)N2[C@H]1C(O)=O 13 MIFYHUACUWQUKT-GPUHXXMPSA-N 2391 C18H21N3O3S 359.44 2350 2.08 -3.03 117976-89-3 77.1 0 rabeprazole 52 -prazole " -INDIGO-08151712102D 25 27 0 0 0 0 0 0 0 0999 V2000 -1.4281 -3.2101 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4281 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -3.6213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -4.4458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8561 -3.2101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -1.1478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5701 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5701 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2842 -4.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2842 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 -2.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0002 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0002 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5701 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2842 -2.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0002 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 M END " A 4-(3-methoxypropoxy)-3-methylpyridinyl derivative of timoprazole that is used in the therapy of STOMACH ULCERS and ZOLLINGER-ELLISON SYNDROME. The drug inhibits H(+)-K(+)-EXCHANGING ATPASE which is found in GASTRIC PARIETAL CELLS. t 12 6 0 0 0 0 8 NA 6 1 InChI=1S/C18H21N3O3S/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21) COCCCOC1=CC=NC(CS(=O)C2=NC3=C(N2)C=CC=C3)=C1C 17 51 YREYEVIYCVEVJK-UHFFFAOYSA-N OFP 2392 C22H33NO3 359.51 3123 6.32 -5.25 139-62-8 38.77 1 cyclomethycaine -caine " -INDIGO-08151712102D 26 28 0 0 0 0 0 0 0 0999 V2000 -3.5724 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -5.7750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 19 24 1 0 0 0 0 17 25 1 0 0 0 0 25 26 2 0 0 0 0 14 26 1 0 0 0 0 M END " t 6 15 1 0 0 1 8 NA 4 0 InChI=1S/C22H33NO3/c1-18-8-5-6-15-23(18)16-7-17-25-22(24)19-11-13-21(14-12-19)26-20-9-3-2-4-10-20/h11-14,18,20H,2-10,15-17H2,1H3 CC1CCCCN1CCCOC(=O)C1=CC=C(OC2CCCCC2)C=C1 16 YLRNESBGEGGQBK-UHFFFAOYSA-N 2393 C21H29NS2 359.59 483 6.41 -6.78 486-17-9 3.24 1 captodiame " -INDIGO-08151712102D 24 25 0 0 0 0 0 0 0 0999 V2000 -1.7872 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9735 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5017 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2141 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5017 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9306 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2141 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9306 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -4.4485 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5017 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9306 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 M END " Captodiamine represents an interesting strategy for achieving benzodiazepine substitution with a low risk of dependence or impairment of cognitive function t 12 9 0 0 0 0 10 NA 1 0 InChI=1S/C21H29NS2/c1-4-5-16-23-20-13-11-19(12-14-20)21(24-17-15-22(2)3)18-9-7-6-8-10-18/h6-14,21H,4-5,15-17H2,1-3H3 CCCCSC1=CC=C(C=C1)C(SCCN(C)C)C1=CC=CC=C1 12 IZLPZXSZLLELBJ-UHFFFAOYSA-N 2394 C14H9Cl3N2OS 359.65 2734 6.14 -5.85 68786-66-3 37.91 1 triclabendazole 1 -bendazole " -INDIGO-08151712102D 21 23 0 0 0 0 0 0 0 0999 V2000 -1.0727 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.2120 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -0.7370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -1.5620 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.5620 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 10 14 1 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 M END " Benzimidazole antiplatyhelmintic agent that is used for the treatment of FASCIOLIASIS and PARAGONIMIASIS. f 13 1 0 0 3 0 3 NA 3 1 InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19) CSC1=NC2=C(N1)C=C(Cl)C(OC1=C(Cl)C(Cl)=CC=C1)=C2 16 1 NQPDXQQQCQDHHW-UHFFFAOYSA-N ONP 2395 C9H11Cl2N3O4S2 360.22 1759 0.94 -2.64 135-07-9 109.57 0 methylclothiazide -tizide " -INDIGO-08151712102D 20 21 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8163 -2.3784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0416 -2.3784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8743 -2.3645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6993 -0.9355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 11 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 2 0 0 0 0 M END " A thiazide diuretic with properties similar to those of HYDROCHLOROTHIAZIDE. (From Martindale, The Extra Pharmacopoeia, 30th ed, p825) f 6 3 0 0 2 0 2 NA 7 2 InChI=1S/C9H11Cl2N3O4S2/c1-14-9(4-10)13-6-2-5(11)7(19(12,15)16)3-8(6)20(14,17)18/h2-3,9,13H,4H2,1H3,(H2,12,15,16) CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O 15 CESYKOGBSMNBPD-UHFFFAOYSA-N OFM 2396 C18H20N2O6 360.366 1947 3.73 -4.41 39562-70-4 107.77 0 nitrendipine -dipine " -INDIGO-08151712102D 26 27 0 0 0 0 0 0 0 0999 V2000 0.0020 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4391 -3.6112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4391 -4.4362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8640 -1.1362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1474 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1474 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8619 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 6 4 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 12 14 1 0 0 0 0 13 17 1 0 0 0 0 13 18 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 17 22 1 0 0 0 0 20 23 1 0 0 0 0 20 24 2 0 0 0 0 21 24 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 M CHG 2 23 1 26 -1 M END " A calcium channel blocker with marked vasodilator action. It is an effective antihypertensive agent and differs from other calcium channel blockers in that it does not reduce glomerular filtration rate and is mildly natriuretic, rather than sodium retentive. t 6 6 6 0 0 2 7 NA 8 1 InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3 CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC 17 PVHUJELLJLJGLN-UHFFFAOYSA-N 2397 C18H20N2O6 360.366 6 3.73 -4.41 80873-62-7 110.45 0 (S)-nitrendipine -dipine " -INDIGO-08151712102D 26 27 0 0 0 0 0 0 0 0999 V2000 0.0020 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4391 -3.6112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -2.3870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4269 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4391 -4.4362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8640 -1.1362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1474 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1474 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8619 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 6 4 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 6 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 12 14 1 0 0 0 0 13 17 1 0 0 0 0 13 18 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 17 22 1 0 0 0 0 20 23 1 0 0 0 0 20 24 2 0 0 0 0 21 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 M CHG 2 23 1 25 -1 M END " f 6 6 6 0 0 2 7 NA 8 1 InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3/t16-/m0/s1 CCOC(=O)C1=C(C)NC(C)=C([C@@H]1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC 17 PVHUJELLJLJGLN-INIZCTEOSA-N 2398 C19H21FN2O4 360.385 1864 1.66 -2.76 124858-35-1 81.08 0 nadifloxacin -floxacin " -INDIGO-08151712102D 26 29 0 0 0 0 0 0 0 0999 V2000 -2.6223 0.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3368 -0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3368 -0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6223 -1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9079 -0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9079 -0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1934 0.3831 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1934 -1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4789 -0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4789 -0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1934 -2.0920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2355 -1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9500 -0.8545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2356 -2.0920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9079 1.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6223 1.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1934 1.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4789 1.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0513 -1.2670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0513 0.3830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7657 1.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4802 1.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4802 0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7657 -0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0513 1.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1947 1.6206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 7 10 1 0 0 0 0 5 8 1 0 0 0 0 7 6 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 15 16 1 0 0 0 0 17 15 1 0 0 0 0 16 1 1 0 0 0 0 17 7 1 0 0 0 0 17 18 1 0 0 0 0 3 19 1 0 0 0 0 2 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 21 25 1 0 0 0 0 24 20 1 0 0 0 0 20 25 1 0 0 0 0 22 26 1 0 0 0 0 M END " (R)-isomer does not induce chromosomal aberrations, unlike (S)-isomer; structure given in first source t 6 9 4 0 1 2 2 NA 6 2 InChI=1S/C19H21FN2O4/c1-10-2-3-12-16-13(18(24)14(19(25)26)9-22(10)16)8-15(20)17(12)21-6-4-11(23)5-7-21/h8-11,23H,2-7H2,1H3,(H,25,26) CC1CCC2=C(N3CCC(O)CC3)C(F)=CC3=C2N1C=C(C(O)=O)C3=O 21 JYJTVFIEFKZWCJ-UHFFFAOYSA-N 8 C2H5Cl 64.51 3196 1.47 -0.66 75-00-3 0 ethyl chloride " -INDIGO-08151712082D 3 2 0 0 0 0 0 0 0 0999 V2000 1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 -1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 -0.7145 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 M END " A gas that condenses under slight pressure. Because of its low boiling point ethyl chloride sprayed on skin produces an intense cold by evaporation. Cold blocks nerve conduction. Ethyl chloride has been used in surgery but is primarily used to relieve local pain in sports medicine. f 0 2 0 0 1 0 0 NA 0 0 InChI=1S/C2H5Cl/c1-2-3/h2H2,1H3 CCCl 0 HRYZWHHZPQKTII-UHFFFAOYSA-N 2399 C21H28O5 360.45 2245 1.42 -3.18 50-24-8 94.83 0 prednisolone 20 pred- " -INDIGO-08151712102D 29 32 0 0 0 0 0 0 0 0999 V2000 1.0689 -1.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -2.3897 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0689 -3.2231 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7815 -1.9740 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3563 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 -3.6388 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4941 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4941 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -2.3897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3563 -3.2231 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3563 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -1.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 -3.6388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3563 -4.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2108 -1.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 -2.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7815 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7815 -4.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 -4.8818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 -2.8136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -4.0483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -4.0483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 29 1 6 0 0 0 4 8 1 1 0 0 0 4 9 1 6 0 0 0 4 10 1 0 0 0 0 11 5 1 0 0 0 0 12 6 1 0 0 0 0 6 13 1 0 0 0 0 6 27 1 1 0 0 0 7 10 1 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 12 11 1 0 0 0 0 11 16 1 1 0 0 0 12 17 1 0 0 0 0 12 28 1 6 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 17 20 1 1 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 21 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 M END " A glucocorticoid with the general properties of the corticosteroids. It is the drug of choice for all conditions in which routine systemic corticosteroid therapy is indicated, except adrenal deficiency states. f 0 15 6 0 0 2 2 NA 5 3 InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO 22 19 OIGNJSKKLXVSLS-VWUMJDOOSA-N OFP 2400 C23H30O6 402.487 734 2.02 -4.16 50-04-4 97.74 0 cortisone acetate 2 cort- " -INDIGO-08151712102D 32 35 0 0 0 0 0 0 0 0999 V2000 1.0689 -1.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -2.3897 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0689 -3.2231 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7815 -1.9740 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3563 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 -3.6388 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4941 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4941 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -3.2231 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3563 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -1.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 -3.6388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3563 -4.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2108 -1.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 -2.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7815 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7815 -4.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 -4.8818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 -2.8136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -4.0483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -4.0483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9248 -0.7355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6398 -1.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9239 0.0895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 29 1 6 0 0 0 4 8 1 1 0 0 0 4 9 1 6 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 12 6 1 0 0 0 0 6 13 1 0 0 0 0 6 27 1 1 0 0 0 7 10 1 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 12 11 1 0 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 12 28 1 6 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 17 20 1 1 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 21 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 19 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 M END " A naturally occurring glucocorticoid that has been used in replacement therapy for ADRENAL INSUFFICIENCY and as an anti-inflammatory agent. Cortisone itself is inactive; it is converted in the liver to the active metabolite HYDROCORTISONE. (From Martindale, The Extra Pharmacopoeia, 30th ed, p726) f 0 17 6 0 0 4 4 NA 6 1 InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-17,20,28H,4-9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1 CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C 25 2 ITRJWOMZKQRYTA-RFZYENFJSA-N OFP 2401 C21H28O5 360.45 111 1.76 -3.39 52-39-1 91.67 0 aldosterone 1 -cort- " -INDIGO-08151712102D 29 32 0 0 0 0 0 0 0 0999 V2000 1.0689 -1.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -1.1529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -2.3897 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0689 -3.2231 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7815 -1.9740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3563 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 -3.6388 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4941 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4941 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -2.3897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3563 -3.2231 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3563 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -1.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 -3.6388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3563 -4.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2108 -1.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 -2.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7815 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7815 -4.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 -4.8818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 -2.8136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -4.0483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -4.0483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 1 1 1 0 0 0 4 3 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 7 4 1 0 0 0 0 4 8 1 0 0 0 0 4 29 1 6 0 0 0 5 9 1 1 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 12 7 1 0 0 0 0 7 13 1 0 0 0 0 7 27 1 1 0 0 0 8 10 1 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 12 11 1 0 0 0 0 11 16 1 1 0 0 0 12 17 1 0 0 0 0 12 28 1 6 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 17 20 1 1 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 21 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 M END " A hormone secreted by the ADRENAL CORTEX that regulates electrolyte and water balance by increasing the renal retention of sodium and the excretion of potassium. f 0 16 5 0 0 3 3 NA 5 2 InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1 C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@H](C(=O)CO)[C@]3(C[C@H](O)[C@H]21)C=O 23 1 PQSUYGKTWSAVDQ-ZVIOFETBSA-N 2402 C21H30NO4 360.473 458 -1.09 -5.29 7182-53-8 59.06 0 scopolamine butylbromide " -INDIGO-08151712102D 32 35 0 0 0 0 0 0 0 0999 V2000 -4.8774 -0.9093 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8774 0.9093 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4133 -0.0092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1258 -0.0298 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8005 -0.9093 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8005 0.9093 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8028 -0.9093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7203 0.9093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8005 -0.0092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8005 1.7338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8005 -1.7338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8496 -0.4283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8496 0.3963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5664 -0.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2764 0.4101 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5664 -0.8337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7001 1.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8733 1.1178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5247 1.1178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0241 -0.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4694 -0.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1839 0.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8985 -0.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6130 0.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9911 -0.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9911 -0.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7033 -1.2390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4133 -0.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4133 -0.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7033 0.4101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2897 1.6239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2897 -1.6239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 1 0 0 0 2 3 1 1 0 0 0 1 2 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 5 9 1 1 0 0 0 6 9 1 1 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 4 12 1 1 0 0 0 4 13 1 6 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 1 6 0 0 0 15 18 1 1 0 0 0 17 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 15 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 25 30 2 0 0 0 0 2 31 1 6 0 0 0 1 32 1 6 0 0 0 M CHG 1 9 1 M END " Antimuscarinic quaternary ammonium derivative of scopolamine used to treat cramps in gastrointestinal, urinary, uterine, and biliary tracts, and to facilitate radiologic visualization of the gastrointestinal tract. f 6 14 1 0 0 1 8 NA 5 1 InChI=1S/C21H30NO4/c1-3-4-10-22(2)17-11-15(12-18(22)20-19(17)26-20)25-21(24)16(13-23)14-8-6-5-7-9-14/h5-9,15-20,23H,3-4,10-13H2,1-2H3/q+1/t15-,16-,17-,18+,19-,20+,22?/m1/s1 CCCC[N+]1(C)[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1 19 YBCNXCRZPWQOBR-WVHCHWADSA-N 2403 C22H32O4 360.494 1422 2.56 -4.62 78919-13-8 77.76 0 iloprost 2 -prost " -INDIGO-08151712102D 28 29 0 0 0 0 0 0 0 0999 V2000 -0.9061 -0.7955 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9061 0.0295 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1215 -1.0505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3634 -0.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1214 0.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6906 -1.0505 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1756 -0.3831 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6907 0.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0006 -0.3831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6906 -1.8755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9762 -2.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9762 -3.1130 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2617 -3.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6906 -3.5255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2617 -4.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4528 -3.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1672 -3.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8817 -3.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5962 -4.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1884 -0.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6010 0.3314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4260 0.3314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8385 1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6635 1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0760 1.7603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0760 0.3313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9061 0.8545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9061 -1.6205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 1 6 1 0 0 0 0 2 8 1 0 0 0 0 7 9 1 6 0 0 0 6 10 1 1 0 0 0 10 11 2 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 12 14 1 6 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 3 0 0 0 0 18 19 1 0 0 0 0 4 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 2 27 1 1 0 0 0 1 28 1 1 0 0 0 M END " An eicosanoid, derived from the cyclooxygenase pathway of arachidonic acid metabolism. It is a stable and synthetic analog of EPOPROSTENOL, but with a longer half-life than the parent compound. Its actions are similar to prostacyclin. Iloprost produces vasodilation and inhibits platelet aggregation. t 0 15 5 2 0 1 9 NA 4 3 InChI=1S/C22H32O4/c1-3-4-7-15(2)20(23)11-10-18-19-13-16(8-5-6-9-22(25)26)12-17(19)14-21(18)24/h8,10-11,15,17-21,23-24H,5-7,9,12-14H2,1-2H3,(H,25,26)/b11-10+,16-8+/t15?,17-,18+,19-,20+,21+/m0/s1 CC#CCC(C)[C@H](O)\C=C\[C@H]1[C@H](O)C[C@@H]2C\C(C[C@H]12)=C/CCCC(O)=O 13 1 HIFJCPQKFCZDDL-ACWOEMLNSA-N OFP 2404 C23H36O3 360.538 965 5.55 -5.76 521-12-0 43.37 1 drostanolone propionate -olone " -INDIGO-08151712102D 30 33 0 0 0 0 0 0 0 0999 V2000 -1.4293 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4293 -4.4641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7167 -4.0484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4293 -5.2955 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1419 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -4.4641 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7167 -3.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -5.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 -5.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8546 -4.4641 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7085 -4.0484 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0041 -5.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8546 -5.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5692 -4.0504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -3.2150 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1358 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5692 -5.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4211 -2.7993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1358 -3.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4211 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5672 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -3.6388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4293 -6.1207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 28 1 6 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 30 1 6 0 0 0 10 5 1 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 27 1 1 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 9 14 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 6 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 29 1 6 0 0 0 16 13 1 0 0 0 0 14 18 2 0 0 0 0 16 19 1 1 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 1 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 M END " synthetic anabolic androgenic steroid used to lower plasma cholesterol & as antineoplastic agent in advanced breast neoplasms; major descriptor (66-86); on-line search ANDROSTANOLS (80-86); ANDROSTANES (68-86); INDEX MEDICUS search DROMOSTANOLONE (66-86); RN given refers to (2alpha,5alpha,17beta)-isomer f 0 21 2 0 0 2 3 NA 3 0 InChI=1S/C23H36O3/c1-5-21(25)26-20-9-8-17-16-7-6-15-12-19(24)14(2)13-23(15,4)18(16)10-11-22(17,20)3/h14-18,20H,5-13H2,1-4H3/t14-,15+,16+,17+,18+,20+,22+,23+/m1/s1 CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)[C@H](C)C[C@]4(C)[C@H]3CC[C@]12C 22 NOTIQUSPUUHHEH-UXOVVSIBSA-N OFM 2406 C18H14ClFN2O3 360.77 1092 3.19 -4.84 29177-84-2 67.76 0 ethyl loflazepate -azepam " -INDIGO-08151712102D 25 27 0 0 0 0 0 0 0 0999 V2000 0.7984 -4.3849 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5149 -3.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5005 -3.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2354 -4.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7861 -2.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2068 -2.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9437 -3.9468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0430 -2.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9294 -3.1218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -2.3869 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 13 9 1 0 0 0 0 11 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 2 0 0 0 0 18 23 2 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 M END " t 12 3 3 0 2 3 4 NA 5 1 InChI=1S/C18H14ClFN2O3/c1-2-25-18(24)16-17(23)21-14-8-7-10(19)9-12(14)15(22-16)11-5-3-4-6-13(11)20/h3-9,16H,2H2,1H3,(H,21,23) CCOC(=O)C1N=C(C2=CC(Cl)=CC=C2NC1=O)C1=C(F)C=CC=C1 21 CUCHJCMWNFEYOM-UHFFFAOYSA-N 2407 C20H21ClO4 360.83 1152 5.23 -5.71 49562-28-9 52.6 1 fenofibrate 245 -fibrate " -INDIGO-08151712102D 25 26 0 0 0 0 0 0 0 0999 V2000 -1.5251 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5251 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8107 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2396 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8107 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0942 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2396 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9520 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0942 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6203 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9520 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6685 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6203 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6685 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3347 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3829 -3.2120 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0492 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9540 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9540 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6685 -2.8885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6685 -4.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3829 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6685 -5.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4658 -2.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6325 -2.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 M END " An antilipemic agent which reduces both CHOLESTEROL and TRIGLYCERIDES in the blood. f 12 6 2 0 1 2 7 NA 4 0 InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3 CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C1=CC=C(Cl)C=C1 15 154 YMTINGFKWWXKFG-UHFFFAOYSA-N OFP 2408 C19H21ClN2OS 360.9 3456 6.09 -5.2 15599-36-7 25.36 1 haletazole " -INDIGO-08151712102D 24 26 0 0 0 0 0 0 0 0999 V2000 1.4289 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.9735 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0033 -3.6235 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 M END " f 13 6 0 0 1 0 7 NA 3 0 InChI=1S/C19H21ClN2OS/c1-3-22(4-2)11-12-23-16-8-5-14(6-9-16)19-21-17-13-15(20)7-10-18(17)24-19/h5-10,13H,3-4,11-12H2,1-2H3 CCN(CC)CCOC1=CC=C(C=C1)C1=NC2=C(S1)C=CC(Cl)=C2 16 TXOKWXJQVFUUDD-UHFFFAOYSA-N 2409 C18H20FN3O4 361.373 1981 -0.26 -2.4 82419-36-1 73.32 0 ofloxacin 72 -floxacin " -INDIGO-08151712102D 26 29 0 0 0 0 0 0 0 0999 V2000 -0.5304 -2.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2448 -3.2705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2448 -4.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5304 -4.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1841 -4.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1841 -3.2705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8986 -2.8580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8986 -4.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6130 -4.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6130 -3.2705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8986 -5.3331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3275 -4.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0420 -4.0955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3275 -5.3330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1841 -1.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5304 -2.0330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8986 -2.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6130 -1.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9593 -4.5080 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9593 -2.8580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6738 -1.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3882 -2.0330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3882 -2.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6738 -3.2705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9593 -2.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1027 -1.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 7 10 1 0 0 0 0 5 8 1 0 0 0 0 7 6 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 15 16 1 0 0 0 0 17 15 1 0 0 0 0 16 1 1 0 0 0 0 17 7 1 0 0 0 0 17 18 1 0 0 0 0 3 19 1 0 0 0 0 2 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 21 25 1 0 0 0 0 24 20 1 0 0 0 0 20 25 1 0 0 0 0 22 26 1 0 0 0 0 M END " A synthetic fluoroquinolone antibacterial agent that inhibits the supercoiling activity of bacterial DNA GYRASE, halting DNA REPLICATION. t 6 8 4 0 1 2 2 NA 7 1 InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25) CC1COC2=C(N3CCN(C)CC3)C(F)=CC3=C2N1C=C(C(O)=O)C3=O 21 62 GSDSWSVVBLHKDQ-UHFFFAOYSA-N OFP 2410 C18H20FN3O4 361.373 1569 -0.26 -2.4 100986-85-4 73.32 0 levofloxacin 229 -floxacin " -INDIGO-08151712102D 26 29 0 0 0 0 0 0 0 0999 V2000 -0.8250 -3.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5395 -3.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5395 -4.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -5.0973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 -4.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 -3.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6039 -3.4473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6039 -5.0973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3184 -4.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3184 -3.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6039 -5.9223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0329 -5.0973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7473 -4.6848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0329 -5.9223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 -2.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -2.6223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6039 -2.6223 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3184 -2.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2539 -3.4473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2539 -5.0973 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2540 -2.6223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9684 -2.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6829 -2.6223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6829 -3.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9684 -3.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3974 -2.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 7 10 1 0 0 0 0 5 8 1 0 0 0 0 7 6 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 1 1 0 0 0 0 7 17 1 0 0 0 0 17 18 1 6 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 19 21 1 0 0 0 0 19 25 1 0 0 0 0 23 26 1 0 0 0 0 M END " The L-isomer of Ofloxacin. f 6 8 4 0 1 2 2 NA 7 1 InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/t10-/m0/s1 C[C@H]1COC2=C(N3CCN(C)CC3)C(F)=CC3=C2N1C=C(C(O)=O)C3=O 21 162 GSDSWSVVBLHKDQ-JTQLQIEISA-N OFP 2411 C22H19NO4 361.397 375 2.85 -5.46 603-50-9 65.49 0 bisacodyl 199 " -INDIGO-08151712102D 27 29 0 0 0 0 0 0 0 0999 V2000 0.0000 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -4.8619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -4.8619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 23 26 1 0 0 0 0 23 27 2 0 0 0 0 M END " A diphenylmethane stimulant laxative used for the treatment of CONSTIPATION and for bowel evacuation. (From Martindale, The Extra Pharmacopoeia, 30th ed, p871) f 17 3 2 0 0 2 7 NA 5 0 InChI=1S/C22H19NO4/c1-15(24)26-19-10-6-17(7-11-19)22(21-5-3-4-14-23-21)18-8-12-20(13-9-18)27-16(2)25/h3-14,22H,1-2H3 CC(=O)OC1=CC=C(C=C1)C(C1=CC=C(OC(C)=O)C=C1)C1=CC=CC=N1 22 196 KHOITXIGCFIULA-UHFFFAOYSA-N OFM 2412 C9H4Cl3IO 361.38 1355 5.23 -4.78 777-11-7 9.23 1 haloprogin " -INDIGO-08151712102D 14 14 0 0 0 0 0 0 0 0999 V2000 -0.1658 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5486 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8823 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3736 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5947 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8823 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1986 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5947 -0.7370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3112 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5947 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0236 -1.9734 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -2.3112 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5947 -4.0370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.0257 -3.2120 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 3 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 12 14 1 0 0 0 0 M END " minor descriptor (73-86); on-line & INDEX MEDICUS search PHENYL ETHERS (73-86) f 6 1 0 2 4 0 3 NA 1 0 InChI=1S/C9H4Cl3IO/c10-6-4-8(12)9(5-7(6)11)14-3-1-2-13/h4-5H,3H2 ClC1=CC(Cl)=C(OCC#CI)C=C1Cl 7 CTETYYAZBPJBHE-UHFFFAOYSA-N OFM 2414 C17H19N3O4S 361.42 1718 1.22 -3.52 6489-97-0 99.07 0 metampicillin -cillin " -INDIGO-08151712102D 26 28 0 0 0 0 0 0 0 0999 V2000 3.2632 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9776 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2632 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5467 -3.2120 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1321 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5467 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1321 -2.3870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3071 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8404 -1.9735 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3071 -2.3870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2743 -3.7934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4074 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1219 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8363 -1.9735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1219 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8363 -1.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5508 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5508 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2632 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5508 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9797 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2632 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9797 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1321 -1.5620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9592 -1.6725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3435 -2.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 1 1 6 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 7 5 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 9 1 0 0 0 0 10 7 1 0 0 0 0 7 24 1 6 0 0 0 10 8 1 0 0 0 0 8 11 2 0 0 0 0 10 12 1 1 0 0 0 12 13 1 0 0 0 0 14 13 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 1 0 0 0 14 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 M END " f 6 7 4 0 0 4 5 NA 7 2 InChI=1S/C17H19N3O4S/c1-17(2)12(16(23)24)20-14(22)11(15(20)25-17)19-13(21)10(18-3)9-7-5-4-6-8-9/h4-8,10-12,15H,3H2,1-2H3,(H,19,21)(H,23,24)/t10-,11-,12+,15-/m1/s1 CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N=C)C3=CC=CC=C3)C(=O)N2[C@H]1C(O)=O 19 FZECHKJQHUVANE-MCYUEQNJSA-N 2415 C20H27NO5 361.438 3098 3.37 -3.91 804-10-4 65.07 0 carbocromen " -INDIGO-08151712102D 26 27 0 0 0 0 0 0 0 0999 V2000 1.0707 -4.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -3.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -2.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -2.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 -3.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -3.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 -1.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.5579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -2.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 -2.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9265 -3.2181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7831 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6409 -2.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9265 -4.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3554 -3.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6409 -4.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2120 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9265 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2120 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6409 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3554 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 M END " A coronary vasodilator agent. f 6 10 4 0 0 2 10 NA 6 0 InChI=1S/C20H27NO5/c1-5-21(6-2)11-10-17-14(4)16-9-8-15(12-18(16)26-20(17)23)25-13-19(22)24-7-3/h8-9,12H,5-7,10-11,13H2,1-4H3 CCOC(=O)COC1=CC=C2C(C)=C(CCN(CC)CC)C(=O)OC2=C1 14 KLOIYEQEVSIOOO-UHFFFAOYSA-N 2416 C24H27NO2 361.485 3395 6.84 -5.36 6197-30-4 50.09 1 octocrylene 3294 " -INDIGO-08151712102D 27 28 0 0 0 0 0 0 0 0999 V2000 -1.6818 -2.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2693 -1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2699 -2.9385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5074 -2.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4449 -1.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6824 -3.6530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4426 -2.9387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9176 -1.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9199 -2.9386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0319 -2.2232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0324 -0.7951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2676 -4.3676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0324 -3.6530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7448 -1.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7426 -2.9387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7926 -2.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4449 -4.3675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1573 -2.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2056 -2.9376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0301 -2.9385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7931 -3.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4448 -3.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2051 -4.3674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2693 -3.6540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6823 -4.3676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6815 -0.7940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0940 -0.0796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 12 17 2 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 18 1 0 0 0 0 19 16 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 2 26 1 0 0 0 0 26 27 3 0 0 0 0 M END " ingredient in sunscreens and cosmetics t 12 8 3 1 0 1 10 NA 3 0 InChI=1S/C24H27NO2/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,19H,3-5,12,18H2,1-2H3 CCCCC(CC)COC(=O)C(C#N)=C(C1=CC=CC=C1)C1=CC=CC=C1 16 3170 FMJSMJQBSVNSBF-UHFFFAOYSA-N OFP 2417 C23H27N3O 361.489 2260 4.08 -4.26 982-43-4 42.16 0 prenoxdiazine " -INDIGO-08151712102D 27 30 0 0 0 0 0 0 0 0999 V2000 2.0977 -2.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3835 -1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8120 -1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0977 -3.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6692 -2.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8120 -1.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5262 -2.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3814 -3.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8099 -3.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0143 -1.8808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4011 -3.1578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5262 -0.7368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2404 -1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3814 -4.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8099 -4.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6672 -2.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4298 -3.1578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2404 -1.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0977 -4.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3814 -1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0957 -2.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8120 -1.9729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5241 -2.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8120 -1.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2404 -1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5241 -0.7368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2404 -1.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 27 1 0 0 0 0 M END " f 14 9 0 0 0 0 7 NA 4 0 InChI=1S/C23H27N3O/c1-4-10-19(11-5-1)21(20-12-6-2-7-13-20)18-22-24-23(27-25-22)14-17-26-15-8-3-9-16-26/h1-2,4-7,10-13,21H,3,8-9,14-18H2 C(CC1=NC(CC(C2=CC=CC=C2)C2=CC=CC=C2)=NO1)N1CCCCC1 21 PXZDWASDNFWKSD-UHFFFAOYSA-N 2418 C19H20ClNO4 361.82 362 3.7 -5.37 41859-67-0 75.63 0 bezafibrate -fibrate " -INDIGO-08151712102D 25 26 0 0 0 0 0 0 0 0999 V2000 -2.5221 -5.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5221 -4.4751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2386 -5.7115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8076 -5.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8076 -4.0615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8076 -6.5365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0932 -5.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8076 -3.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0932 -6.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3787 -5.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0932 -2.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3787 -6.5365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0932 -2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3787 -3.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3357 -6.9500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3787 -1.5865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3357 -2.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3357 -2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0502 -1.5865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7646 -2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5241 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2386 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5241 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3521 -2.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1771 -2.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 M END " An antilipemic agent that lowers CHOLESTEROL and TRIGLYCERIDES. It decreases LOW DENSITY LIPOPROTEINS and increases HIGH DENSITY LIPOPROTEINS. f 12 5 2 0 1 2 7 NA 5 2 InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24) CC(C)(OC1=CC=C(CCNC(=O)C2=CC=C(Cl)C=C2)C=C1)C(O)=O 15 IIBYAHWJQTYFKB-UHFFFAOYSA-N 2419 C16H15N2O6P 362.278 1247 0.81 -3.4 93390-81-9 116.17 0 fosphenytoin -toin " -INDIGO-08151712102D 25 27 0 0 0 0 0 0 0 0999 V2000 -1.2734 -3.5270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4887 -3.7819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1787 -3.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2338 -4.5665 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8461 -3.7819 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4286 -2.7386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5837 -2.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7187 -5.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5912 -4.5665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2158 -2.9853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2486 -1.9334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1637 -1.8681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4087 -2.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3832 -5.9876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0761 -5.2340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8231 -2.4268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8559 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5687 -1.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8137 -1.8508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4373 -6.0739 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.6431 -1.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3937 -1.1407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2578 -6.1601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3511 -6.8943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5236 -5.2534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 14 20 1 0 0 0 0 16 21 2 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 M END " f 12 2 2 0 0 2 5 NA 8 3 InChI=1S/C16H15N2O6P/c19-14-16(12-7-3-1-4-8-12,13-9-5-2-6-10-13)17-15(20)18(14)11-24-25(21,22)23/h1-10H,11H2,(H,17,20)(H2,21,22,23) OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1 21 XWLUWCNOOVRFPX-UHFFFAOYSA-N OFP 2420 C16H14N2O6S 362.36 2157 -0.44 -4.2 131-69-1 129.64 0 phthalylsulfacetamide " -INDIGO-08151712102D 25 26 0 0 0 0 0 0 0 0999 V2000 1.4351 -4.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4351 -3.2222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7206 -4.4608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1495 -4.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7206 -2.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8640 -4.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1495 -5.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7206 -1.9857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0061 -3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8640 -3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5784 -4.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8640 -5.6972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0061 -1.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7083 -2.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5784 -2.8108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1475 -2.8108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5784 -5.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7083 -1.9857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4228 -1.5722 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8343 -0.8598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0092 -0.8598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5784 -1.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 2 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 M END " f 12 1 3 0 0 3 4 NA 8 3 InChI=1S/C16H14N2O6S/c1-10(19)18-25(23,24)12-8-6-11(7-9-12)17-15(20)13-4-2-3-5-14(13)16(21)22/h2-9H,1H3,(H,17,20)(H,18,19)(H,21,22) CC(=O)NS(=O)(=O)C1=CC=C(NC(=O)C2=C(C=CC=C2)C(O)=O)C=C1 20 SNWQKAWITMVCQW-UHFFFAOYSA-N 2421 C16H22N6O4 362.39 2316 -2.78 -1.95 24305-27-9 150.28 0 protirelin 1 -tirelin " -INDIGO-08151712102D 26 28 0 0 0 0 0 0 0 0999 V2000 -1.4383 -3.4371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7243 -3.0238 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4383 -4.2616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1523 -3.0238 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7243 -1.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0102 -3.4371 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8356 -3.5292 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3896 -2.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4383 -1.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7038 -3.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8356 -4.3537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4883 -3.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2202 -2.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7042 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0909 -2.0132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7038 -2.1993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4178 -3.4371 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5496 -4.7669 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1216 -4.7669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5349 -0.7365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7742 -1.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6572 -4.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1011 -2.9318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4878 -4.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7538 -3.4371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5476 -3.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 7 4 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 6 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 18 1 0 0 0 0 11 19 2 0 0 0 0 12 13 1 0 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 17 10 1 1 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 20 21 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 M END " f 3 9 4 0 0 4 6 NA 10 4 InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t10-,11-,12-/m0/s1 NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H]1CCC(=O)N1 20 1 XNSAINXGIQZQOO-SRVKXCTJSA-N OFM 2422 C17H18N2O5S 362.4 2201 2.56 -3.6 55837-27-9 109.93 0 piretanide -etanide " -INDIGO-08151712102D 25 27 0 0 0 0 0 0 0 0999 V2000 -1.5456 -3.3676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5978 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5456 -4.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1146 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5978 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2601 -4.6041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8311 -4.6041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8311 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1146 -4.0370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3122 -1.5620 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1146 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2601 -5.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8311 -5.4311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8311 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7677 -4.5406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5671 -4.5406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0267 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7258 -0.8455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9008 -0.8455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5436 -5.8426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5456 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5016 -5.3124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3296 -5.3124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2601 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5456 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 2 0 0 0 0 10 19 2 0 0 0 0 11 14 1 0 0 0 0 12 20 2 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 21 24 1 0 0 0 0 21 25 2 0 0 0 0 22 23 1 0 0 0 0 M END " potent inhibitor of chloride transport; structure f 12 4 1 0 0 1 5 NA 7 2 InChI=1S/C17H18N2O5S/c18-25(22,23)15-11-12(17(20)21)10-14(19-8-4-5-9-19)16(15)24-13-6-2-1-3-7-13/h1-3,6-7,10-11H,4-5,8-9H2,(H,20,21)(H2,18,22,23) NS(=O)(=O)C1=CC(=CC(N2CCCC2)=C1OC1=CC=CC=C1)C(O)=O 19 UJEWTUDSLQGTOA-UHFFFAOYSA-N 2431 C17H18FN3O3S 363.41 2412 -0.03 -2.58 101363-10-4 64.09 0 rufloxacin -floxacin " -INDIGO-08151712102D 25 28 0 0 0 0 0 0 0 0999 V2000 -2.5339 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2484 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2484 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5339 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8195 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8195 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1050 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1050 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3905 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3905 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1050 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3239 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0384 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3239 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8195 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5339 -1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1050 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9629 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6773 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3918 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3918 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6773 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9629 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1063 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9629 -3.7125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 7 10 1 0 0 0 0 5 8 1 0 0 0 0 7 6 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 1 1 0 0 0 0 7 17 1 0 0 0 0 2 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 19 23 1 0 0 0 0 22 18 1 0 0 0 0 18 23 1 0 0 0 0 20 24 1 0 0 0 0 3 25 1 0 0 0 0 M END " f 6 7 4 0 1 2 2 NA 6 1 InChI=1S/C17H18FN3O3S/c1-19-2-4-20(5-3-19)14-12(18)8-10-13-16(14)25-7-6-21(13)9-11(15(10)22)17(23)24/h8-9H,2-7H2,1H3,(H,23,24) CN1CCN(CC1)C1=C2SCCN3C=C(C(O)=O)C(=O)C(C=C1F)=C23 21 NJCJBUHJQLFDSW-UHFFFAOYSA-N 2423 C22H23FN4 362.452 3525 6.57 -4.53 199463-33-7 41.05 1 revaprazan " -INDIGO-08151712102D 27 30 0 0 0 0 0 0 0 0999 V2000 -8.5152 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2296 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2296 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5152 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8007 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8007 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5152 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8007 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0862 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0862 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3718 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3718 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6573 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9428 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9428 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6573 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2283 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5139 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5138 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7994 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0849 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0849 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7994 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3704 -2.0625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.6573 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0862 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3718 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 9 1 0 0 0 0 4 7 1 0 0 0 0 10 5 1 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 18 19 1 0 0 0 0 18 23 2 0 0 0 0 21 24 1 0 0 0 0 13 25 1 0 0 0 0 12 26 1 0 0 0 0 10 27 1 0 0 0 0 M END " proton pump inhibitor t 16 6 0 0 1 0 3 NA 4 1 InChI=1S/C22H23FN4/c1-14-15(2)24-22(25-19-10-8-18(23)9-11-19)26-21(14)27-13-12-17-6-4-5-7-20(17)16(27)3/h4-11,16H,12-13H2,1-3H3,(H,24,25,26) CC1N(CCC2=CC=CC=C12)C1=C(C)C(C)=NC(NC2=CC=C(F)C=C2)=N1 22 LECZXZOBEZITCL-UHFFFAOYSA-N 2424 C21H30O5 362.466 1388 1.89 -3.26 50-23-7 94.83 0 hydrocortisone 547 -cort- " -INDIGO-08151712102D 30 33 0 0 0 0 0 0 0 0999 V2000 1.8563 -2.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1412 -3.2312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1412 -4.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8563 -4.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5713 -4.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5713 -3.2312 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2862 -4.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0013 -4.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0013 -3.2312 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2862 -2.8188 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7162 -2.8188 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7162 -1.9938 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0013 -1.5813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2862 -1.9938 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4286 -4.4688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5713 -1.5813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7162 -3.6437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2862 -3.6437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7162 -1.1687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0013 -2.4062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5713 -2.4062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2862 -1.1687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -3.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9859 -2.4062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -1.7370 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3250 -1.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.9120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7849 -0.4995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2151 -0.4995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9300 -0.9120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 3 15 2 0 0 0 0 14 16 1 1 0 0 0 11 17 1 6 0 0 0 10 18 1 6 0 0 0 12 19 1 1 0 0 0 9 20 1 1 0 0 0 6 21 1 1 0 0 0 14 22 1 6 0 0 0 11 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 12 25 1 0 0 0 0 25 26 1 6 0 0 0 25 27 1 1 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 M END " The main glucocorticoid secreted by the ADRENAL CORTEX. Its synthetic counterpart is used, either as an injection or topically, in the treatment of inflammation, allergy, collagen diseases, asthma, adrenocortical deficiency, shock, and some neoplastic conditions. f 0 17 4 0 0 2 2 NA 5 3 InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO 22 527 JYGXADMDTFJGBT-VWUMJDOOSA-N OFP 2425 C23H26N2O2 362.473 2457 4.68 -3.7 242478-37-1 32.78 0 solifenacin 54 -fenacin " -INDIGO-08151712102D 27 31 0 0 0 0 0 0 0 0999 V2000 0.3562 -2.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.9837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.2222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.9837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -2.3972 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0707 -2.3993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3583 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -1.9817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.2284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2100 -2.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7944 -2.5733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -3.6440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -2.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -3.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2100 -3.2284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2601 -3.0196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2100 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -4.4628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -4.4628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2100 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -4.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 6 4 1 0 0 0 0 4 7 1 0 0 0 0 5 2 1 6 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 1 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 2 0 0 0 0 11 18 2 0 0 0 0 11 19 1 0 0 0 0 12 16 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 2 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 19 25 2 0 0 0 0 22 26 1 0 0 0 0 23 26 2 0 0 0 0 24 27 2 0 0 0 0 25 27 1 0 0 0 0 M END " A quinuclidine and tetrahydroisoquinoline derivative and selective M3 MUSCARINIC ANTAGONIST. It is used as a UROLOGIC AGENT in the treatment of URINARY INCONTINENCE. f 12 10 1 0 0 1 3 NA 4 0 InChI=1S/C23H26N2O2/c26-23(27-21-16-24-13-10-18(21)11-14-24)25-15-12-17-6-4-5-9-20(17)22(25)19-7-2-1-3-8-19/h1-9,18,21-22H,10-16H2/t21-,22-/m0/s1 O=C(O[C@H]1CN2CCC1CC2)N1CCC2=CC=CC=C2[C@@H]1C1=CC=CC=C1 28 29 FBOUYBDGKBSUES-VXKWHMMOSA-N OFP 2426 C23H26N2O2 362.473 831 3.31 -4.89 21888-98-2 49.41 0 dexetimide " -INDIGO-08151712102D 27 30 0 0 0 0 0 0 0 0999 V2000 -2.1454 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8578 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -3.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -3.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -4.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -4.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -5.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 1 0 0 0 3 7 1 6 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 15 19 1 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 M END " A muscarinic antagonist that has been used to treat neuroleptic-induced parkinsonism. Benzetimide is the (-)-enantimorph of dexetimide. f 12 9 2 0 0 2 4 NA 4 1 InChI=1S/C23H26N2O2/c26-21-11-14-23(22(27)24-21,19-9-5-2-6-10-19)20-12-15-25(16-13-20)17-18-7-3-1-4-8-18/h1-10,20H,11-17H2,(H,24,26,27)/t23-/m1/s1 O=C1CC[C@@](C2CCN(CC3=CC=CC=C3)CC2)(C(=O)N1)C1=CC=CC=C1 24 LQQIVYSCPWCSSD-HSZRJFAPSA-N 2428 C21H31ClN2O 362.94 2821 5.21 -4.62 21363-18-8 28.4 1 viminol " -INDIGO-08151712102D 25 26 0 0 0 0 0 0 0 0999 V2000 -1.3061 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3061 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0205 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6530 -3.7176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9898 -3.7176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7329 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0205 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0614 -3.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9192 -4.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7503 -4.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7329 -3.2120 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4494 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7329 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7759 -3.7176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0614 -2.4791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4494 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4908 -3.3059 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2048 -3.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 -2.4809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2066 -2.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7777 -2.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2075 -1.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9197 -3.3074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2039 -4.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6337 -3.7207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 12 16 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 23 25 1 0 0 0 0 M END " proposed as antitussive or analgesic; occurs as six stereoisomer with differing action; minor descriptor (75-86); on-line & INDEX MEDICUS search ETHANOLAMINES (75-86); RN given refers to parent cpd without isomeric designation f 10 11 0 0 1 0 9 NA 3 1 InChI=1S/C21H31ClN2O/c1-5-16(3)24(17(4)6-2)15-21(25)20-12-9-13-23(20)14-18-10-7-8-11-19(18)22/h7-13,16-17,21,25H,5-6,14-15H2,1-4H3 CCC(C)N(CC(O)C1=CC=CN1CC1=C(Cl)C=CC=C1)C(C)CC 11 ZILPIBYANAFGMS-UHFFFAOYSA-N 2429 C18H16Cl2N2O2 363.24 1793 4.82 -4.38 31868-18-5 41.57 0 mexazolam " -INDIGO-08151712102D 24 27 0 0 0 0 0 0 0 0999 V2000 2.4996 -2.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -2.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -2.9397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.7053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -2.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -3.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.7053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -2.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5998 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7841 -4.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -3.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5998 -1.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3143 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2447 -5.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0450 -4.5262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -4.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1228 -0.7513 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3143 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0287 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.5262 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0287 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 2 0 0 0 0 17 22 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 20 24 2 0 0 0 0 21 24 1 0 0 0 0 M END " f 12 5 1 0 2 1 1 NA 4 1 InChI=1S/C18H16Cl2N2O2/c1-11-10-24-18(13-4-2-3-5-15(13)20)14-8-12(19)6-7-16(14)21-17(23)9-22(11)18/h2-8,11H,9-10H2,1H3,(H,21,23) CC1COC2(N1CC(=O)NC1=CC=C(Cl)C=C21)C1=C(Cl)C=CC=C1 23 ANUCDXCTICZJRH-UHFFFAOYSA-N 2430 C16H17N3O5S 363.39 526 -2.51 -2.96 50370-12-2 132.96 0 cefadroxil 58 cef- " -INDIGO-08151712102D 25 27 0 0 1 0 0 0 0 0999 V2000 2.7069 0.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9924 0.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2780 0.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5635 0.9760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5635 1.8010 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2780 2.2135 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9924 1.8010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2615 1.8010 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8449 2.3843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6314 3.1812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1655 3.3948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2147 3.7646 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0116 3.5511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0012 4.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5846 5.1449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3710 5.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5741 6.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3606 6.9522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0092 5.5719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2043 4.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2615 0.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8449 0.3926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2780 -0.2615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5635 -0.6740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9924 -0.6740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 1 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 6 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 14 20 1 0 0 0 0 8 21 1 0 0 0 0 4 21 1 0 0 0 0 21 22 2 0 0 0 0 3 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 M END " Long-acting, broad-spectrum, water-soluble, CEPHALEXIN derivative. f 6 5 5 0 0 3 4 NA 8 4 InChI=1S/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24)/t10-,11-,15-/m1/s1 CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)C1=CC=C(O)C=C1)C2=O)C(O)=O 19 49 BOEGTKLJZSQCCD-UEKVPHQBSA-N OFP 2432 C20H33N3O3 363.502 2557 3.15 -3.91 57460-41-0 82.62 0 talinolol -olol " -INDIGO-08151712102D 26 27 0 0 0 0 0 0 0 0999 V2000 -0.7022 -1.5722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4228 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0123 -1.9857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0123 -2.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7247 -1.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -1.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7247 -3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4412 -1.9857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -1.5497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4412 -2.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2949 -1.9489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1556 -3.2222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0073 -1.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2949 -2.7739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0155 -2.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1556 -4.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8701 -4.4607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4412 -4.4607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5845 -4.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5845 -3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3010 -4.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3010 -2.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0134 -4.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0134 -3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 26 1 0 0 0 0 M END " Talinolol is a beta1-selective adrenoceptor antagonist well known for its cardioprotective and antihypertensive activity. By blocking beta1-adrenergic receptors, talinolol delays the conduction of stimuli in the AV node, reduces the sino-atrial conduction time, and impedes the sinus node automaticity. t 6 13 1 0 0 1 8 NA 6 4 InChI=1S/C20H33N3O3/c1-20(2,3)21-13-17(24)14-26-18-11-9-16(10-12-18)23-19(25)22-15-7-5-4-6-8-15/h9-12,15,17,21,24H,4-8,13-14H2,1-3H3,(H2,22,23,25) CC(C)(C)NCC(O)COC1=CC=C(NC(=O)NC2CCCCC2)C=C1 13 MXFWWQICDIZSOA-UHFFFAOYSA-N 2433 C23H29N3O 363.505 1993 3.65 -3.54 315-72-0 29.95 0 opipramol -pramine " -INDIGO-08151712102D 27 30 0 0 0 0 0 0 0 0999 V2000 -1.4315 -3.5767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7178 -3.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4315 -2.7525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7178 -4.8139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7198 -2.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1431 -2.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -5.2249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7198 -1.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0082 -2.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1431 -1.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8548 -2.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7117 -4.8139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -6.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0164 -0.7362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0082 -1.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7055 -2.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8466 -0.7362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8548 -1.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5665 -2.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4233 -5.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7117 -6.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7055 -1.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5665 -1.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4233 -6.0491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1370 -6.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8527 -6.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5665 -6.4621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 2 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 17 2 0 0 0 0 15 22 1 0 0 0 0 16 22 2 0 0 0 0 18 23 2 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 M END " A tricyclic antidepressant with actions similar to AMITRIPTYLINE. f 12 9 2 0 0 0 6 NA 4 1 InChI=1S/C23H29N3O/c27-19-18-25-16-14-24(15-17-25)12-5-13-26-22-8-3-1-6-20(22)10-11-21-7-2-4-9-23(21)26/h1-4,6-11,27H,5,12-19H2 OCCN1CCN(CCCN2C3=CC=CC=C3C=CC3=C2C=CC=C3)CC1 21 YNZFUWZUGRBMHL-UHFFFAOYSA-N 2434 C21H35N2O3 363.521 3314 1.56 -6.62 6272-74-8 59.28 0 lapyrium chloride " -INDIGO-08151712102D 26 26 0 0 0 0 0 0 0 0999 V2000 -5.0064 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2915 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7213 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5745 -1.5630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2915 -2.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4342 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7213 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1511 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4342 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1511 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5745 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2894 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0044 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7193 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4342 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1491 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M CHG 1 3 1 M END " f 5 14 2 0 0 2 16 NA 5 1 InChI=1S/C21H34N2O3/c1-2-3-4-5-6-7-8-9-11-14-21(25)26-18-15-22-20(24)19-23-16-12-10-13-17-23/h10,12-13,16-17H,2-9,11,14-15,18-19H2,1H3/p+1 CCCCCCCCCCCC(=O)OCCNC(=O)C[N+]1=CC=CC=C1 10 UGJWZYARKOFRDB-UHFFFAOYSA-O OFM 2435 C18H18ClNO5 363.79 1106 3.75 -4.01 31637-97-5 74.72 0 etofibrate -fibrate " -INDIGO-08151712102D 25 26 0 0 0 0 0 0 0 0999 V2000 -3.2120 -1.9857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5037 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2120 -2.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9264 -3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0748 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9264 -4.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -4.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2099 -4.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2099 -5.2858 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9264 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9264 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0870 -0.9786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9203 -0.9786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 23 2 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 M END " analog of clofibrate with nicotinic acid substituted on the 2-carbon of the ethyl ester group; structure; RN given refers to parent cpd f 11 5 2 0 1 2 9 NA 6 0 InChI=1S/C18H18ClNO5/c1-18(2,25-15-7-5-14(19)6-8-15)17(22)24-11-10-23-16(21)13-4-3-9-20-12-13/h3-9,12H,10-11H2,1-2H3 CC(C)(OC1=CC=C(Cl)C=C1)C(=O)OCCOC(=O)C1=CN=CC=C1 16 XXRVYAFBUDSLJX-UHFFFAOYSA-N 2436 C16H20N4O6 364.358 853 0.52 -2.21 57998-68-2 116.82 0 diaziquone " -INDIGO-08151712102D 26 28 0 0 0 0 0 0 0 0999 V2000 0.3009 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4135 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3009 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1280 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4135 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0133 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4156 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8425 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0133 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7278 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1300 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4156 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5590 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7278 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3009 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5590 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1300 -4.4485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3009 -5.2735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9612 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5456 -5.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4135 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1280 -5.2735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4135 -6.5120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8425 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5590 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 12 15 2 0 0 0 0 12 18 1 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 M END " f 0 8 8 0 0 4 8 NA 10 2 InChI=1S/C16H20N4O6/c1-3-25-15(23)17-9-11(19-5-6-19)14(22)10(18-16(24)26-4-2)12(13(9)21)20-7-8-20/h3-8H2,1-2H3,(H,17,23)(H,18,24) CCOC(=O)NC1=C(N2CC2)C(=O)C(NC(=O)OCC)=C(N2CC2)C1=O 20 WVYXNIXAMZOZFK-UHFFFAOYSA-N 2437 C17H20N2O5S 364.42 2124 2.25 -3.01 147-55-7 95.94 0 pheneticillin -cillin " -INDIGO-08151712102D 26 28 0 0 0 0 0 0 0 0999 V2000 3.6194 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3338 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6194 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9049 -3.2120 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4903 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9049 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4903 -2.3870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6653 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1966 -1.9735 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6653 -2.3870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0819 -3.7954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0491 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7636 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4780 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7636 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1925 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4780 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9070 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9070 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6214 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6214 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3359 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3359 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4903 -1.5620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1184 -1.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7299 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 1 1 6 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 7 5 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 9 1 0 0 0 0 10 7 1 0 0 0 0 7 24 1 6 0 0 0 10 8 1 0 0 0 0 8 11 2 0 0 0 0 10 12 1 1 0 0 0 12 13 1 0 0 0 0 14 13 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 M END " pheneticillin (feneticillin) is an oral acid resistant penicillin analogous to penicillin V with a range of antimicrob activity similar to penicillin G t 6 8 3 0 0 3 5 NA 7 2 InChI=1S/C17H20N2O5S/c1-9(24-10-7-5-4-6-8-10)13(20)18-11-14(21)19-12(16(22)23)17(2,3)25-15(11)19/h4-9,11-12,15H,1-3H3,(H,18,20)(H,22,23)/t9?,11-,12+,15-/m1/s1 CC(OC1=CC=CC=C1)C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O 18 NONJJLVGHLVQQM-JHXYUMNGSA-N 2438 C17H20N2O5S 364.42 427 3.07 -4.15 28395-03-1 118.72 0 bumetanide 61 -etanide " -INDIGO-08151712102D 25 26 0 0 0 0 0 0 0 0999 V2000 1.7825 -3.2110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0683 -3.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -2.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3561 -3.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0683 -4.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4968 -1.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0683 -1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3561 -2.3863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3602 -3.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -4.8605 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3561 -4.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4968 -1.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0683 -1.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3581 -1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3602 -4.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4988 -4.4471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1959 -5.5748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3712 -5.5748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -0.7368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0724 -2.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0744 -4.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7866 -1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7887 -4.4471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0744 -5.6853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5009 -2.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 10 17 2 0 0 0 0 10 18 2 0 0 0 0 11 15 1 0 0 0 0 12 19 2 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 22 25 1 0 0 0 0 M END " A sulfamyl diuretic. f 12 4 1 0 0 1 8 NA 7 3 InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23) CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O 15 34 MAEIEVLCKWDQJH-UHFFFAOYSA-N OFP 5617 5413 1338578-34-9 somapacitan som- " Mrv2001 12152019530D 0 0 0 0 0 999 V3000 M V30 BEGIN CTAB M V30 COUNTS 0 0 0 0 0 M V30 BEGIN ATOM M V30 END ATOM M V30 END CTAB M END " Somapacitan-beco is a human growth hormone (hGH) analog. It binds to a dimeric GH receptor in the cell membrane of target cells resulting in intracellular signal transduction and a host of pharmacodynamic effects. Some of these pharmacodynamic effects are primarily mediated by insulin-like growth factor I (IGF-I) produced in the liver, while others are primarily a consequence of the direct effects of somapacitan-beco. f NA 2439 C23H24O4 364.441 753 5.12 -5.66 2624-43-3 52.6 1 cyclofenil " -INDIGO-08151712102D 27 29 0 0 0 0 0 0 0 0999 V2000 0.0000 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -4.8619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -4.8619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 23 26 1 0 0 0 0 23 27 2 0 0 0 0 M END " A gonadal stimulant and inducer of ovulation. It is used in the treatment of infertility and amenorrhea, but is thought to be less effective than CLOMIPHENE. f 12 7 4 0 0 2 6 NA 4 0 InChI=1S/C23H24O4/c1-16(24)26-21-12-8-19(9-13-21)23(18-6-4-3-5-7-18)20-10-14-22(15-11-20)27-17(2)25/h8-15H,3-7H2,1-2H3 CC(=O)OC1=CC=C(C=C1)C(=C1CCCCC1)C1=CC=C(OC(C)=O)C=C1 21 GVOUFPWUYJWQSK-UHFFFAOYSA-N 2440 C22H24N2O3 364.445 2732 2.35 -4.08 13221-27-7 57.69 0 tribuzone -buzone " -INDIGO-08151712102D 27 29 0 0 0 0 0 0 0 0999 V2000 1.4678 -5.1650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9949 -4.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2631 -3.7176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1638 -4.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6080 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9775 -3.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5507 -4.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0737 -3.7176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6080 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9775 -2.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6920 -3.7176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2651 -4.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8578 -3.4617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1065 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3225 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6920 -2.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4065 -3.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9796 -4.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1065 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3225 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4065 -2.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6940 -4.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9796 -5.7259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6080 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4085 -4.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6940 -3.6644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4085 -4.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 16 21 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 23 2 0 0 0 0 19 24 2 0 0 0 0 20 24 1 0 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 22 27 1 0 0 0 0 M END " antirheumatic, anti-inflammatory agent with analgesic properties; minor descriptor (75-85); on-line search PHENYLBUTAZONE/AA (75-85); Index Medicus search PYRAZOLES (75-80), PHENYLBUTAZONE/AA (81-85) f 12 7 3 0 0 3 6 NA 5 0 InChI=1S/C22H24N2O3/c1-22(2,3)19(25)15-14-18-20(26)23(16-10-6-4-7-11-16)24(21(18)27)17-12-8-5-9-13-17/h4-13,18H,14-15H2,1-3H3 CC(C)(C)C(=O)CCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1 20 OFVFGKQCUDMLLP-UHFFFAOYSA-N 2441 C25H32O2 364.529 2342 5.74 -5.37 152-43-2 29.46 1 quinestrol -estr- " -INDIGO-08151712102D 30 34 0 0 0 0 0 0 0 0999 V2000 2.0942 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0942 -1.9775 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0942 -2.8087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8066 -1.5620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3798 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3798 -3.2242 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5190 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5190 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8066 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5190 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -2.8087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3798 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2335 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0450 -3.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -4.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0450 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7574 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7574 -4.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4698 -3.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4698 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1843 -4.4689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8988 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1383 -3.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5825 -4.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9694 -3.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2355 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3798 -2.3992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -3.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0942 -3.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 30 1 6 0 0 0 4 8 1 6 0 0 0 4 9 1 1 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 12 6 1 0 0 0 0 6 13 1 0 0 0 0 6 28 1 1 0 0 0 7 10 1 0 0 0 0 8 14 3 0 0 0 0 12 11 1 0 0 0 0 12 15 1 0 0 0 0 12 29 1 6 0 0 0 13 16 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 27 1 0 0 0 0 M END " The 3-cyclopentyl ether of ETHINYL ESTRADIOL. After gastrointestinal absorption, it is stored in ADIPOSE TISSUE, slowly released, and metabolized principally to the parent compound. It has been used in ESTROGEN REPLACEMENT THERAPY. (From AMA Drug Evaluations Annual, 1992, p1011) f 6 17 0 2 0 0 2 NA 2 1 InChI=1S/C25H32O2/c1-3-25(26)15-13-23-22-10-8-17-16-19(27-18-6-4-5-7-18)9-11-20(17)21(22)12-14-24(23,25)2/h1,9,11,16,18,21-23,26H,4-8,10,12-15H2,2H3/t21-,22-,23+,24+,25+/m1/s1 C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(OC3CCCC3)=C4)[C@@H]1CC[C@@]2(O)C#C 25 PWZUUYSISTUNDW-VAFBSOEGSA-N OFM 2442 C23H42NO2 364.593 3019 4.42 -6.46 19379-90-9 40.46 0 benzoxonium chloride " -INDIGO-08151712102D 26 26 0 0 0 0 0 0 0 0999 V2000 -2.4991 -2.3885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7842 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4991 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7842 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9289 -2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7842 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7842 -3.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0693 -2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6438 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9289 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0693 -3.2140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3544 -2.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3588 -2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6438 -3.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3588 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7863 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5012 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9310 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6438 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3588 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 15 18 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M CHG 1 1 1 M END " f 6 17 0 0 0 0 17 NA 3 2 InChI=1S/C23H42NO2/c1-2-3-4-5-6-7-8-9-10-14-17-24(18-20-25,19-21-26)22-23-15-12-11-13-16-23/h11-13,15-16,25-26H,2-10,14,17-22H2,1H3/q+1 CCCCCCCCCCCC[N+](CCO)(CCO)CC1=CC=CC=C1 6 BTAFSOGRDASALR-UHFFFAOYSA-N 2443 C16H13ClN2O4S 364.8 3833 0.72 -4.34 30279-49-3 97.54 0 suclofenide " -INDIGO-08151712102D 24 26 0 0 0 0 0 0 0 0999 V2000 -1.0468 -5.2832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0607 -4.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4052 -3.9567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7373 -4.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7147 -3.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3916 -4.1703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5222 -3.1975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3216 -4.5835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2666 -2.4743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9755 -3.5892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6056 -4.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1185 -4.3699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1071 -5.3806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7615 -2.7900 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7724 -3.8027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4025 -5.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7009 -4.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6915 -5.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9854 -4.5973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4884 -5.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7823 -4.8108 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9968 -5.6080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5794 -4.5963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9958 -4.0140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 15 19 2 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 21 24 2 0 0 0 0 M END " t 12 2 2 0 1 2 3 NA 6 1 InChI=1S/C16H13ClN2O4S/c17-13-8-11(24(18,22)23)6-7-14(13)19-15(20)9-12(16(19)21)10-4-2-1-3-5-10/h1-8,12H,9H2,(H2,18,22,23) NS(=O)(=O)C1=CC(Cl)=C(C=C1)N1C(=O)CC(C1=O)C1=CC=CC=C1 21 JUIHCCIFJCSFON-UHFFFAOYSA-N 2444 C21H29ClO3 364.91 716 5.13 -5.07 855-19-6 43.37 1 clostebol acetate -bol " -INDIGO-08151712102D 28 31 0 0 0 0 0 0 0 0999 V2000 -1.0710 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -4.4640 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3583 -4.0483 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0710 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7836 -4.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -4.4640 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3583 -3.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -5.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7836 -5.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -4.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -4.0483 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3543 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7836 -6.5363 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -3.2149 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4941 -4.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 -5.7070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -2.7992 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4941 -3.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2108 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -3.6388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 27 1 6 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 26 1 1 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 28 1 6 0 0 0 16 13 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 1 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 1 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 M END " f 0 17 4 0 1 2 2 NA 3 0 InChI=1S/C21H29ClO3/c1-12(23)25-18-7-6-14-13-4-5-16-19(22)17(24)9-11-20(16,2)15(13)8-10-21(14,18)3/h13-15,18H,4-11H2,1-3H3/t13-,14-,15-,18-,20+,21-/m0/s1 CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=C(Cl)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C 23 XYGMEFJSKQEBTO-KUJXMBTLSA-N 2445 C10H13FN5O7P 365.214 1189 -3.13 -2.09 75607-67-9 186.07 1 fludarabine phosphate 7 -arabine " -INDIGO-08151712102D 24 26 0 0 0 0 0 0 0 0999 V2000 -2.8127 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8127 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0983 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5272 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0983 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3818 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5272 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6694 -2.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8127 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6694 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2416 -3.2119 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0450 -3.2119 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7288 -2.7063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2846 -3.9837 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3818 -3.2119 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2006 -4.6511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1157 -3.9837 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0962 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5886 -4.6593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8107 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5251 -2.7984 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.1137 -2.0840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2396 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9387 -2.0840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 12 8 1 0 0 0 0 12 13 1 6 0 0 0 14 12 1 0 0 0 0 15 13 1 0 0 0 0 14 16 1 6 0 0 0 17 14 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 6 0 0 0 17 19 1 1 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 M END " f 5 5 0 0 1 0 4 NA 12 5 InChI=1S/C10H13FN5O7P/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(18)5(17)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,17-18H,1H2,(H2,12,14,15)(H2,19,20,21)/t3-,5-,6+,9-/m1/s1 NC1=C2N=CN([C@@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]3O)C2=NC(F)=N1 16 7 GIUYCYHIANZCFB-FJFJXFQQSA-N OFP 4180 CaH5O6P 172.086 4448 7789-77-7 83.42 calcium hydrogen phosphate dihydrate 7 f NA 7 4182 C11H16I2N2O5 510.067 4449 300-37-8 60.44 diodone -io- An ionic monomeric contrast medium that was formerly used for a variety of diagnostic procedures. (From Martindale, The Extra Pharmacopoeia, 30th ed, p706) f NA 2446 C21H26Cl2O 365.34 3109 8.55 -7 37693-01-9 20.23 1 clofoctol " -INDIGO-08151712102D 24 25 0 0 0 0 0 0 0 0999 V2000 0.7104 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -0.7370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1474 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -1.9857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5682 -3.2120 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -2.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1331 -3.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5682 -3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -3.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7308 -0.9786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5641 -0.9786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 10 15 1 0 0 0 0 12 16 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 M END " f 12 9 0 0 2 0 5 NA 1 1 InChI=1S/C21H26Cl2O/c1-20(2,3)13-21(4,5)16-7-9-19(24)15(11-16)10-14-6-8-17(22)12-18(14)23/h6-9,11-12,24H,10,13H2,1-5H3 CC(C)(C)CC(C)(C)C1=CC=C(O)C(CC2=C(Cl)C=C(Cl)C=C2)=C1 12 HQVZOORKDNCGCK-UHFFFAOYSA-N 2447 C16H19N3O5S 365.4 557 -1.95 -2.57 51762-05-1 121.96 0 cefroxadine cef- " -INDIGO-08151712102D 26 28 0 0 0 0 0 0 0 0999 V2000 1.8424 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1280 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5568 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8424 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1259 -2.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5548 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1259 -1.9734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3009 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2713 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5548 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3009 -1.9734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8424 -1.5619 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2825 -3.3818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9857 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4135 -1.5619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1280 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8424 -1.5619 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1280 -2.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8424 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5568 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5568 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2692 -1.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2692 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9857 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9857 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1259 -1.1484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 7 5 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 11 7 1 0 0 0 0 7 12 1 0 0 0 0 7 26 1 6 0 0 0 11 8 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 1 0 0 0 15 16 1 0 0 0 0 17 16 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 1 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 M END " orally active, broad spectrum cephalosporin f 0 7 9 0 0 3 5 NA 8 3 InChI=1S/C16H19N3O5S/c1-24-9-7-25-15-11(14(21)19(15)12(9)16(22)23)18-13(20)10(17)8-5-3-2-4-6-8/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1 COC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)C1=CCC=CC1)C2=O)C(O)=O 19 RDMOROXKXONCAL-UEKVPHQBSA-N 2448 C16H19N3O5S 365.4 192 -1.87 -2.58 26787-78-0 132.96 0 amoxicillin 600 -cillin " -INDIGO-08151712102D 26 28 0 0 0 0 0 0 0 0999 V2000 3.6214 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3359 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6214 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9070 -2.7985 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4924 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9070 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4924 -1.9735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6674 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1987 -1.5620 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -1.9735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0839 -3.3819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7636 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4780 -1.5620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7636 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4780 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1925 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1925 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9049 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9049 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6214 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6214 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3359 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4924 -1.1484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3195 -1.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 1 1 6 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 7 5 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 9 1 0 0 0 0 10 7 1 0 0 0 0 7 24 1 6 0 0 0 10 8 1 0 0 0 0 8 11 2 0 0 0 0 10 12 1 1 0 0 0 12 13 1 0 0 0 0 14 13 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 1 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 M END " A broad-spectrum semisynthetic antibiotic similar to AMPICILLIN except that its resistance to gastric acid permits higher serum levels with oral administration. f 6 7 3 0 0 3 4 NA 8 4 InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1 CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)C3=CC=C(O)C=C3)C(=O)N2[C@H]1C(O)=O 18 460 LSQZJLSUYDQPKJ-NJBDSQKTSA-N OFP 2449 C21H19NO3S 365.45 121 3.06 -5.46 7527-94-8 77.23 0 alkofanone " -INDIGO-08151712102D 26 28 0 0 0 0 0 0 0 0999 V2000 0.0000 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.6235 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1259 -4.3379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3009 -4.3379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 16 21 1 0 0 0 0 17 22 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 2 0 0 0 0 24 26 1 0 0 0 0 M END " f 18 2 1 0 0 1 6 NA 4 1 InChI=1S/C21H19NO3S/c22-18-11-13-19(14-12-18)26(24,25)21(17-9-5-2-6-10-17)15-20(23)16-7-3-1-4-8-16/h1-14,21H,15,22H2 NC1=CC=C(C=C1)S(=O)(=O)C(CC(=O)C1=CC=CC=C1)C1=CC=CC=C1 21 VWEMSUCCUQSLME-UHFFFAOYSA-N 2450 C22H27N3O2 365.477 514 4.11 -4.09 23465-76-1 45.14 0 caroverine -verine " -INDIGO-08151712102D 27 29 0 0 0 0 0 0 0 0999 V2000 -1.4310 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7186 -3.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -4.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -3.2140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7186 -4.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -4.8743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -4.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 -3.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -4.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 -4.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -4.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -3.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -4.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -4.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -3.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 -3.2222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5682 -3.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 2 0 0 0 0 12 15 2 0 0 0 0 12 18 1 0 0 0 0 16 19 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 M END " f 12 8 2 0 0 2 8 NA 5 0 InChI=1S/C22H27N3O2/c1-4-24(5-2)14-15-25-21-9-7-6-8-19(21)23-20(22(25)26)16-17-10-12-18(27-3)13-11-17/h6-13H,4-5,14-16H2,1-3H3 CCN(CC)CCN1C(=O)C(CC2=CC=C(OC)C=C2)=NC2=C1C=CC=C2 18 MSPRUJDUTKRMLM-UHFFFAOYSA-N 2451 C21H23N3OS 365.5 2107 3.44 -3.79 2622-26-6 50.5 0 periciazine " -INDIGO-08151712102D 26 29 0 0 0 0 0 0 0 0999 V2000 5.7158 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 9 22 1 0 0 0 0 17 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 3 0 0 0 0 5 25 1 0 0 0 0 25 26 1 0 0 0 0 2 26 1 0 0 0 0 M END " f 12 8 0 1 0 0 4 NA 4 1 InChI=1S/C21H23N3OS/c22-15-16-6-7-21-19(14-16)24(18-4-1-2-5-20(18)26-21)11-3-10-23-12-8-17(25)9-13-23/h1-2,4-7,14,17,25H,3,8-13H2 OC1CCN(CCCN2C3=CC=CC=C3SC3=CC=C(C=C23)C#N)CC1 21 LUALIOATIOESLM-UHFFFAOYSA-N 2452 C22H25N2OS 365.51 2752 4.3 -4.78 7187-66-8 23.55 0 trimetaphan " -INDIGO-08151712102D 26 30 0 0 0 0 0 0 0 0999 V2000 -0.2357 -2.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9031 -3.1126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6482 -3.8972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1768 -3.8972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4317 -3.1126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9032 -4.6818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2357 -5.1667 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4317 -4.6818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5706 -5.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3157 -5.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4907 -5.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2163 -2.8577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6878 -2.8577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3009 -3.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8294 -3.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0855 -3.1548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6986 -3.7069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5271 -4.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7424 -4.7688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1293 -4.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6579 -4.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2710 -4.7688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0556 -4.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2272 -3.7069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6141 -3.1548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2357 -1.8027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 6 1 0 0 0 0 4 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 9 1 0 0 0 0 7 11 1 0 0 0 0 5 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 14 16 2 0 0 0 0 14 20 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 15 21 1 0 0 0 0 15 25 2 0 0 0 0 1 26 2 0 0 0 0 M CHG 1 7 1 M END " A nicotinic antagonist that has been used as a ganglionic blocker in hypertension, as an adjunct to anesthesia, and to induce hypotension during surgery. f 12 9 1 0 0 1 4 NA 3 0 InChI=1S/C22H25N2OS/c25-22-23(14-17-8-3-1-4-9-17)19-16-26-13-7-12-20(26)21(19)24(22)15-18-10-5-2-6-11-18/h1-6,8-11,19-21H,7,12-16H2/q+1 O=C1N(CC2=CC=CC=C2)C2C[S+]3CCCC3C2N1CC1=CC=CC=C1 26 CHQOEHPMXSHGCL-UHFFFAOYSA-N OFM 2453 C17H17ClFN3O3 365.79 677 -0.15 -2.91 105956-97-6 86.87 0 clinafloxacin -floxacin " -INDIGO-08151712102D 25 28 0 0 0 0 0 0 0 0999 V2000 -0.0061 -1.4494 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -2.2744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7063 -2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7186 -2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4207 -2.2744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7063 -3.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7186 -3.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 -2.2785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1331 -2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4207 -1.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4207 -3.9367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -3.9367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 -3.9346 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1147 -2.7821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6705 -1.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1331 -3.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0052 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8363 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4207 -4.7617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7698 -2.2785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8476 -3.9346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5621 -2.5057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5621 -3.5211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8476 -4.7596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 2 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 16 1 0 0 0 0 11 19 2 0 0 0 0 20 14 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 M END " t 6 7 4 0 2 2 3 NA 6 2 InChI=1S/C17H17ClFN3O3/c18-13-14-10(5-12(19)15(13)21-4-3-8(20)6-21)16(23)11(17(24)25)7-22(14)9-1-2-9/h5,7-9H,1-4,6,20H2,(H,24,25) NC1CCN(C1)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1Cl)C(O)=O 20 QGPKADBNRMWEQR-UHFFFAOYSA-N 2454 C16H16ClN3O3S 365.83 1783 2.06 -3.95 17560-51-9 92.5 0 metolazone 35 " -INDIGO-08151712102D 24 26 0 0 0 0 0 0 0 0999 V2000 0.3031 -3.2252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3031 -2.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4095 -1.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0157 -1.9842 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4095 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1221 -2.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0157 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8225 -2.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1221 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3031 -0.7372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8348 -1.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7303 -0.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8368 -3.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5289 -2.0252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8348 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5494 -2.3979 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1221 -3.6838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5576 -3.6736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2518 -2.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5494 -0.7392 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2661 -1.9842 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9630 -3.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1378 -3.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2661 -3.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 7 4 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 22 2 0 0 0 0 16 23 2 0 0 0 0 18 24 2 0 0 0 0 19 24 1 0 0 0 0 M END " Metolazone is a quinazoline diuretic, with properties generally similar to the thiazide diuretics. The actions of metolazone result from interference with the renal tubular mechanism of electrolyte reabsorption. Metolazone acts primarily to inhibit sodium reabsorption at the cortical diluting site and to a lesser extent in the proximal convoluted tubule. Sodium and chloride ions are excreted in approximately equivalent amounts. The increased delivery of sodium to the distal tubular exchange site results in increased potassium excretion. Metolazone does not inhibit carbonic anhydrase. A proximal action of metolazone has been shown in humans by increased excretion of phosphate and magnesium ions and by a markedly increased fractional excretion of sodium in patients with severely compromised glomerular filtration. This action has been demonstrated in animals by micropuncture studies. t 12 3 1 0 1 1 2 NA 6 2 InChI=1S/C16H16ClN3O3S/c1-9-5-3-4-6-14(9)20-10(2)19-13-8-12(17)15(24(18,22)23)7-11(13)16(20)21/h3-8,10,19H,1-2H3,(H2,18,22,23) CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=C(C)C=CC=C1)S(N)(=O)=O 20 18 AQCHWTWZEMGIFD-UHFFFAOYSA-N OFP 5061 5264 1638194-78-1 vestronidase alfa 1 -ase " Mrv2114 06092215180D 0 0 0 0 0 999 V3000 M V30 BEGIN CTAB M V30 COUNTS 0 0 0 0 0 M V30 BEGIN ATOM M V30 END ATOM M V30 END CTAB M END " Mucopolysaccharidosis VII (MPS VII or Sly syndrome) is a lysosomal disorder characterized by the deficiency of GUS that results in GAG accumulation in cells throughout the body leading to multisystem tissue and organ damage. Vestronidase alfa-vjbk is a recombinant form of human GUS and is intended to provide exogenous GUS enzyme for uptake into cellular lysosomes. Mannose-6-phosphate (M6P) residues on the oligosaccharide chains allow binding of the enzyme to cell surface receptors, leading to cellular uptake of the enzyme, targeting to lysosomes and subsequent catabolism of accumulated GAGs in affected tissues. f NA 1 2455 C16H16ClN3O3S 365.83 1433 2.96 -4.03 26807-65-8 92.5 0 indapamide 19 -pamide " -INDIGO-08151712102D 25 27 0 0 0 0 0 0 0 0999 V2000 2.4466 -2.7596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7311 -3.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7311 -3.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4466 -4.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1616 -3.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1616 -3.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8766 -2.7596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5893 -3.1721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4991 -2.6382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1110 -3.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8260 -2.7775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6541 -1.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8790 -1.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1110 -4.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8260 -4.4275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5405 -4.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5405 -3.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8766 -1.9346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0166 -4.4096 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7924 -1.0587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0999 -1.5084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4466 -5.2346 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1607 -5.6471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0341 -5.9487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6216 -5.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 13 12 1 0 0 0 0 10 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 11 17 1 0 0 0 0 7 18 2 0 0 0 0 3 19 1 0 0 0 0 13 21 1 0 0 0 0 13 20 1 0 0 0 0 4 22 1 0 0 0 0 8 9 1 0 0 0 0 13 9 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 2 0 0 0 0 M END " A benzamide-sulfonamide-indole derived DIURETIC that functions by inhibiting SODIUM CHLORIDE SYMPORTERS. t 12 3 1 0 1 1 3 NA 6 2 InChI=1S/C16H16ClN3O3S/c1-10-8-11-4-2-3-5-14(11)20(10)19-16(21)12-6-7-13(17)15(9-12)24(18,22)23/h2-7,9-10H,8H2,1H3,(H,19,21)(H2,18,22,23) CC1CC2=C(C=CC=C2)N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O 20 12 NDDAHWYSQHTHNT-UHFFFAOYSA-N OFP 2457 C22H22O5 366.413 762 4.08 -5.09 579-23-7 75.99 0 cyclovalone " -INDIGO-08151712102D 27 29 0 0 0 0 0 0 0 0999 V2000 1.7851 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 4 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 4 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 M END " is a synthetic curcumin derivative f 12 5 5 0 0 1 4 NA 5 2 InChI=1S/C22H22O5/c1-26-20-12-14(6-8-18(20)23)10-16-4-3-5-17(22(16)25)11-15-7-9-19(24)21(13-15)27-2/h6-13,23-24H,3-5H2,1-2H3 COC1=C(O)C=CC(C=C2CCCC(=CC3=CC(OC)=C(O)C=C3)C2=O)=C1 19 DHKKONBXGAAFTB-UHFFFAOYSA-N 2459 C19H18N4O2S 366.44 3961 3.13 -3.59 172152-36-2 72.8 0 ilaprazole -prazole " -INDIGO-08151712102D 26 29 0 0 0 0 0 0 0 0999 V2000 1.0256 -3.2119 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7400 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3112 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7400 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4033 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3112 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4524 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7400 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1198 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1198 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4524 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1689 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4524 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8322 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8322 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8834 -2.3869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1689 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5487 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5487 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5978 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2631 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9448 -3.7176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5006 -2.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5999 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3317 -2.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 M END " t 16 3 0 0 0 0 5 NA 6 1 InChI=1S/C19H18N4O2S/c1-13-17(20-8-7-18(13)25-2)12-26(24)19-21-15-6-5-14(11-16(15)22-19)23-9-3-4-10-23/h3-11H,12H2,1-2H3,(H,21,22) COC1=CC=NC(CS(=O)C2=NC3=C(N2)C=CC(=C3)N2C=CC=C2)=C1C 22 HRRXCXABAPSOCP-UHFFFAOYSA-N 2460 C18H26N2O4S 366.48 1298 3.7 -3.76 26944-48-9 95.5 0 glibornuride gli- " -INDIGO-08151712102D 25 27 0 0 0 0 0 0 0 0999 V2000 -2.5016 -5.6726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.8476 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2129 -4.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -4.4362 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2181 -4.4362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1321 -4.2355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1423 -3.7176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.1976 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0747 -4.8476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -3.6112 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2181 -3.6112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0747 -3.1976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0747 -2.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -1.9612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -1.9612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3521 -2.3726 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7656 -3.0871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0594 -3.0871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0747 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0747 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7912 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7912 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5037 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5037 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 9 1 6 0 0 0 10 4 1 0 0 0 0 5 11 1 0 0 0 0 8 3 1 0 0 0 0 10 8 1 0 0 0 0 8 11 1 6 0 0 0 10 12 1 6 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 M END " was MH 1975-92 (see under SULFONYLUREA COMPOUNDS 1975-90); use SULFONYLUREA COMPOUNDS to search GLIBORNURIDE 1975-92; an oral, sulfonylurea hypoglycemic agent which stimulates insulin secretion f 6 11 1 0 0 1 2 NA 6 3 InChI=1S/C18H26N2O4S/c1-11-5-7-12(8-6-11)25(23,24)20-16(22)19-14-13-9-10-18(4,15(14)21)17(13,2)3/h5-8,13-15,21H,9-10H2,1-4H3,(H2,19,20,22)/t13-,14+,15+,18+/m1/s1 CC1=CC=C(C=C1)S(=O)(=O)NC(=O)N[C@@H]1[C@H](O)[C@]2(C)CC[C@H]1C2(C)C 20 RMTYNAPTNBJHQI-LLDVTBCESA-N 2468 C21H25N3O3 367.449 2679 3.07 -3.87 83275-56-3 61.88 0 tiracizine " -INDIGO-08151712102D 27 29 0 0 0 0 0 0 0 0999 V2000 -1.7850 -3.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0632 -3.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4985 -3.9891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7850 -2.7521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0632 -4.8008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -2.3370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4965 -2.3370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3517 -5.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7768 -5.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -1.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3619 -2.7521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4965 -1.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2080 -2.7521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3699 -0.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3619 -1.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3517 -2.3370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2000 -0.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2080 -1.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9195 -2.3370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3517 -1.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0652 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9195 -1.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7788 -2.3370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4924 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7788 -1.5130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2060 -2.3370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9195 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 14 17 1 0 0 0 0 15 20 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 18 22 2 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 M END " f 12 7 2 0 0 2 5 NA 6 1 InChI=1S/C21H25N3O3/c1-4-27-21(26)22-17-12-11-16-10-9-15-7-5-6-8-18(15)24(19(16)13-17)20(25)14-23(2)3/h5-8,11-13H,4,9-10,14H2,1-3H3,(H,22,26) CCOC(=O)NC1=CC=C2CCC3=C(C=CC=C3)N(C(=O)CN(C)C)C2=C1 21 KJAMZCVTJDTESW-UHFFFAOYSA-N 2461 C24H30O3 366.501 968 2.84 -5.21 67392-87-4 43.37 0 drospirenone 44 -renone " -INDIGO-08151712102D 30 36 0 0 0 0 0 0 0 0999 V2000 0.7806 -2.0332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0646 -3.0998 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7757 -2.6829 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0646 -3.9294 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3535 -2.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4868 -3.0998 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4296 -2.1803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0952 -2.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4868 -3.9294 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3535 -4.3442 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3576 -3.0998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 -3.5085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1619 -1.4099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3323 -1.4099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3576 -3.9294 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3535 -5.1738 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6339 -0.7356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0687 -4.3442 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3576 -5.5886 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3637 -5.9993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0687 -3.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0687 -5.1738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7798 -3.9294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7798 -5.5886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4929 -4.3442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4929 -5.1738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2061 -5.5866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0646 -4.7529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3535 -3.5207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3576 -4.7529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 1 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 10 4 1 0 0 0 0 4 28 1 6 0 0 0 5 11 1 0 0 0 0 9 6 1 0 0 0 0 6 12 1 1 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 1 0 0 0 15 10 1 0 0 0 0 10 16 1 0 0 0 0 10 29 1 1 0 0 0 15 11 1 0 0 0 0 13 14 1 0 0 0 0 13 17 2 0 0 0 0 15 18 1 0 0 0 0 15 30 1 6 0 0 0 16 19 1 0 0 0 0 16 20 1 1 0 0 0 18 21 1 1 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 20 1 1 0 0 0 19 22 1 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 M END " a progestational compound with antimineralocorticoid and antiandrogenic activity; structure given in first source. It is used in combination with estetrol (nextstellis) as oral contraceptive. f 0 20 4 0 0 2 0 NA 3 0 InChI=1S/C24H30O3/c1-22-6-3-12(25)9-17(22)13-10-14(13)20-16(22)4-7-23(2)21(20)15-11-18(15)24(23)8-5-19(26)27-24/h9,13-16,18,20-21H,3-8,10-11H2,1-2H3/t13-,14+,15-,16+,18+,20-,21+,22-,23+,24+/m1/s1 C[C@]12CC[C@H]3[C@@H]([C@H]4C[C@H]4C4=CC(=O)CC[C@]34C)[C@@H]1[C@@H]1C[C@@H]1[C@@]21CCC(=O)O1 31 43 METQSPRSQINEEU-HXCATZOESA-N OFP 2462 C23H30N2O2 366.505 2170 4.21 -4.66 13495-09-5 41.57 0 piminodine -eridine " -INDIGO-08151712102D 27 29 0 0 0 0 0 0 0 0999 V2000 -2.1434 -4.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -5.0093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -5.0093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -4.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0082 -5.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.3869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.3869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5743 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5743 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 M END " f 12 10 1 0 0 1 9 NA 4 1 InChI=1S/C23H30N2O2/c1-2-27-22(26)23(20-10-5-3-6-11-20)14-18-25(19-15-23)17-9-16-24-21-12-7-4-8-13-21/h3-8,10-13,24H,2,9,14-19H2,1H3 CCOC(=O)C1(CCN(CCCNC2=CC=CC=C2)CC1)C1=CC=CC=C1 18 PXXKIYPSXYFATG-UHFFFAOYSA-N 2463 C24H34N2O 366.549 342 6.2 -4.75 64706-54-3 15.71 1 bepridil -dil " -INDIGO-08151712102D 27 29 0 0 0 0 0 0 0 0999 V2000 0.3623 -2.3869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0788 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3623 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3522 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7932 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3522 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3522 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0666 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5077 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7932 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3522 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0666 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0666 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7811 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2221 -2.3869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1381 -3.7176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4749 -3.7176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0666 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7811 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7811 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9365 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4063 -4.4893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2374 -4.4893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7811 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6510 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3654 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6510 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 5 2 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 2 0 0 0 0 13 20 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 24 2 0 0 0 0 19 24 1 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 M END " A long-acting calcium-blocking agent with significant anti-anginal activity. The drug produces significant coronary vasodilation and modest peripheral effects. It has antihypertensive and selective anti-arrhythmia activities and acts as a calmodulin antagonist. t 12 12 0 0 0 0 10 NA 3 0 InChI=1S/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3 CC(C)COCC(CN(CC1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1 16 UIEATEWHFDRYRU-UHFFFAOYSA-N OFM 2464 C22H19ClO3 366.84 258 6.03 -5.66 95233-18-4 54.37 1 atovaquone 35 " -INDIGO-08151712102D 26 29 0 0 0 0 0 0 0 0999 V2000 -1.7892 -2.3829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -3.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0768 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0768 -4.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3623 -3.2120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5016 -4.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -3.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3623 -4.8681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -4.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3623 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -4.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9264 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -5.6952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9264 -4.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -2.3870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7831 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9264 -0.7370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 3 1 1 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 18 2 0 0 0 0 19 16 1 0 0 0 0 19 17 1 0 0 0 0 19 20 1 6 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M END " A hydroxynaphthoquinone that has antimicrobial activity and is being used in antimalarial protocols. f 12 6 4 0 1 2 2 NA 3 1 InChI=1S/C22H19ClO3/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)17-3-1-2-4-18(17)21(25)22(19)26/h1-4,9-13,15,26H,5-8H2/t13-,15- OC1=C([C@H]2CC[C@@H](CC2)C2=CC=C(Cl)C=C2)C(=O)C2=CC=CC=C2C1=O 23 31 KUCQYCKVKVOKAY-CTYIDZIISA-N OFP 2465 C22H25NO4 367.445 2215 4.31 -4.46 54063-52-4 55.84 0 pitofenone " -INDIGO-08151712102D 27 29 0 0 0 0 0 0 0 0999 V2000 1.7871 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9285 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6429 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 2 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 27 1 0 0 0 0 M END " f 12 8 2 0 0 2 8 NA 5 0 InChI=1S/C22H25NO4/c1-26-22(25)20-8-4-3-7-19(20)21(24)17-9-11-18(12-10-17)27-16-15-23-13-5-2-6-14-23/h3-4,7-12H,2,5-6,13-16H2,1H3 COC(=O)C1=C(C=CC=C1)C(=O)C1=CC=C(OCCN2CCCCC2)C=C1 19 NZHMAQSCHUSSSJ-UHFFFAOYSA-N 2466 C22H25NO4 367.445 911 4.61 -4.65 147-27-3 49.81 0 dioxyline " -INDIGO-08151712102D 27 29 0 0 0 0 0 0 0 0999 V2000 -0.3623 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3623 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3521 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0747 -4.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3501 -4.8640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3521 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0747 -5.6952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3501 -5.6952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -6.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3623 -6.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -4.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0666 -6.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -5.6952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -4.4525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3541 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -6.1087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 -4.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 -5.6952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9264 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 14 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 25 27 1 0 0 0 0 M END " f 15 7 0 0 0 0 7 NA 5 0 InChI=1S/C22H25NO4/c1-6-27-19-8-7-15(11-20(19)24-3)10-18-17-13-22(26-5)21(25-4)12-16(17)9-14(2)23-18/h7-9,11-13H,6,10H2,1-5H3 CCOC1=C(OC)C=C(CC2=NC(C)=CC3=CC(OC)=C(OC)C=C23)C=C1 17 NFABMCCMPXXBFY-UHFFFAOYSA-N 5062 5265 1388129-63-2 lonoctocog alfa -octocog Lonoctocog alfa is a recombinant human protein that replaces the missing coagulation factor VIII needed for effective hemostasis. Lonoctocog alfa is a single polypeptide chain with a truncated B-domain that allows for a covalent bridge to link the factor VIII heavy and light chains. Lonoctocog alfa has demonstrated a higher VWF affinity relative to full-length rFVIII. VWF stabilizes factor VIII and protects it from degradation. Activated Lonoctocog alfa has an amino acid sequence identical to endogenous FVIIIa. f NA 2467 C18H29N3O5 367.446 285 0.74 -2.89 81732-65-2 91.34 0 bambuterol -buterol " -INDIGO-08151712102D 26 26 0 0 0 0 0 0 0 0999 V2000 1.0727 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5017 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9306 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9306 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5017 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5017 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -4.0370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -5.2735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9306 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 18 22 2 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 M END " selective inhibitor of butyrylcholinesterase & acetylcholinesterase t 6 10 2 0 0 2 8 NA 8 2 InChI=1S/C18H29N3O5/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7/h8-10,15,19,22H,11H2,1-7H3 CN(C)C(=O)OC1=CC(=CC(OC(=O)N(C)C)=C1)C(O)CNC(C)(C)C 12 ANZXOIAKUNOVQU-UHFFFAOYSA-N 2469 C23H29NO3 367.489 3441 3.5 -3.98 562-26-5 49.77 0 phenoperidine -eridine " -INDIGO-08151712102D 27 29 0 0 0 0 0 0 0 0999 V2000 -1.7872 -4.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -4.5979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -4.5979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -4.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3480 -4.6081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 20 19 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 M END " A narcotic analgesic partly metabolized to meperidine in the liver. It is similar to morphine in action and used for neuroleptanalgesia, usually with droperidol. t 12 10 1 0 0 1 8 NA 4 1 InChI=1S/C23H29NO3/c1-2-27-22(26)23(20-11-7-4-8-12-20)14-17-24(18-15-23)16-13-21(25)19-9-5-3-6-10-19/h3-12,21,25H,2,13-18H2,1H3 CCOC(=O)C1(CCN(CCC(O)C2=CC=CC=C2)CC1)C1=CC=CC=C1 18 IPOPQVVNCFQFRK-UHFFFAOYSA-N 2470 C23H29NO3 367.489 3222 4.83 -4.64 4378-36-3 38.77 1 fenbutrazate -orex " -INDIGO-08151712102D 27 29 0 0 0 0 0 0 0 0999 V2000 -1.7851 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9326 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9326 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 M END " f 12 10 1 0 0 1 8 NA 4 0 InChI=1S/C23H29NO3/c1-3-21(19-10-6-4-7-11-19)23(25)27-17-15-24-14-16-26-22(18(24)2)20-12-8-5-9-13-20/h4-13,18,21-22H,3,14-17H2,1-2H3 CCC(C(=O)OCCN1CCOC(C1C)C1=CC=CC=C1)C1=CC=CC=C1 18 BAQKJENAVQLANS-UHFFFAOYSA-N 2471 C23H29NO3 367.489 2300 3.79 -4.76 60569-19-9 38.77 0 propiverine -verine " -INDIGO-08151712102D 27 29 0 0 0 0 0 0 0 0999 V2000 -0.5937 -2.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1208 -2.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5937 -1.7012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3081 -2.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5517 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1208 -3.7647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8352 -2.5262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1208 -1.2897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0226 -2.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3081 -3.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5517 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2641 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8352 -4.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8352 -1.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7370 -2.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0226 -4.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2641 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9806 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8352 -5.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5517 -3.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5497 -1.2897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7370 -3.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9806 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5517 -5.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2641 -4.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2641 -5.0012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9786 -5.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 15 22 2 0 0 0 0 16 22 1 0 0 0 0 17 23 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 24 26 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 M END " anticholinergic used for overactive bladder syndrome f 12 10 1 0 0 1 8 NA 4 0 InChI=1S/C23H29NO3/c1-3-18-26-23(19-10-6-4-7-11-19,20-12-8-5-9-13-20)22(25)27-21-14-16-24(2)17-15-21/h4-13,21H,3,14-18H2,1-2H3 CCCOC(C(=O)OC1CCN(C)CC1)(C1=CC=CC=C1)C1=CC=CC=C1 18 QPCVHQBVMYCJOM-UHFFFAOYSA-N 4947 5162 37270-89-6 nadroparin calcium A low molecular weight heparin (LMWH) composed of a heterogeneous mixture of sulfated polysaccharide glycosaminoglycan chains obtained by depolymerisation of porcine mucosal sodium heparin, extraction/purification and conversion to the calcium salt. Nadroparin binds to antithrombin III (ATIII) and inhibits the activity of activated factor X (factor Xa), thereby inhibiting the final common pathway of the coagulation cascade and preventing the formation of a cross-linked fibrin clot f NA 2472 C23H30FN3 367.512 388 6.73 -4.01 132810-10-7 19.37 1 blonanserin -anserin " -INDIGO-08151712102D 27 30 0 0 0 0 0 0 0 0999 V2000 0.7922 -0.7370 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7922 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0778 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5067 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0778 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5067 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7922 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7922 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5067 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0778 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5067 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0901 -3.8671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0778 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7922 -5.6870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0901 -5.8569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9151 -3.8671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6367 -5.6870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9151 -5.8569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4965 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6367 -6.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3511 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4965 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3511 -6.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0676 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0676 -6.5120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7821 -6.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4965 -6.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 23 25 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 M END " f 11 12 0 0 1 0 3 NA 3 0 InChI=1S/C23H30FN3/c1-2-26-13-15-27(16-14-26)23-17-21(18-9-11-19(24)12-10-18)20-7-5-3-4-6-8-22(20)25-23/h9-12,17H,2-8,13-16H2,1H3 CCN1CCN(CC1)C1=NC2=C(CCCCCC2)C(=C1)C1=CC=C(F)C=C1 20 XVGOZDAJGBALKS-UHFFFAOYSA-N 2473 C15H14ClN3O4S 367.8 525 -1.64 -3.24 53994-73-3 112.73 0 cefaclor 22 cef- " -INDIGO-08151712102D 25 27 0 0 0 0 0 0 0 0999 V2000 0.0757 -3.3819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6592 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 -2.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6592 -1.9734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4842 -1.9734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1986 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1986 -1.5620 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1986 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9131 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7697 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9131 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9131 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6275 -3.2119 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4862 -1.5620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7697 -2.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4862 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2007 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9131 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2007 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6296 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9131 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6296 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 -1.1484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 5 4 1 0 0 0 0 4 7 1 1 0 0 0 5 8 1 0 0 0 0 5 25 1 6 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 16 11 1 0 0 0 0 11 17 2 0 0 0 0 16 18 1 1 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 M END " Semisynthetic, broad-spectrum antibiotic derivative of CEPHALEXIN. f 6 4 5 0 1 3 4 NA 7 3 InChI=1S/C15H14ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23)/t9-,10-,14-/m1/s1 N[C@@H](C(=O)N[C@H]1[C@H]2SCC(Cl)=C(N2C1=O)C(O)=O)C1=CC=CC=C1 19 10 QYIYFLOTGYLRGG-GPCCPHFNSA-N OFP 2474 C18H26ClN3O3 367.87 3502 1.53 -3.46 179474-81-8 76.82 0 prucalopride 2 -pride " -INDIGO-08151712102D 25 27 0 0 0 0 0 0 0 0999 V2000 0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -6.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -7.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -7.4250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -9.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2461 -9.2145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5816 -9.9682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4021 -9.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 15 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 21 25 1 0 0 0 0 M END " a 5-HT4 agonist enterokinetic compound f 6 11 1 0 1 1 6 NA 6 2 InChI=1S/C18H26ClN3O3/c1-24-9-2-6-22-7-3-12(4-8-22)21-18(23)14-11-15(19)16(20)13-5-10-25-17(13)14/h11-12H,2-10,20H2,1H3,(H,21,23) COCCCN1CCC(CC1)NC(=O)C1=CC(Cl)=C(N)C2=C1OCC2 16 1 ZPMNHBXQOOVQJL-UHFFFAOYSA-N ONP 2475 C19H12O8 368.297 849 2.08 -3.96 13739-02-1 124.04 0 diacerein " -INDIGO-08151712102D 27 29 0 0 0 0 0 0 0 0999 V2000 1.0727 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7790 -4.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4934 -4.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7790 -5.2858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2141 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5037 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5037 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -5.2735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 15 20 2 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 23 24 2 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 M END " chelates with bivalent metals; a quinone which possesses redox properties; metabolized to active rhein; proposed mechanisms include inhibiting IL1 and metalloproteinases; called a slow acting symptomatic drug in osteoarthritis; no effect of cyclooxygenase f 12 2 5 0 0 5 5 NA 8 1 InChI=1S/C19H12O8/c1-8(20)26-13-5-3-4-11-15(13)18(23)16-12(17(11)22)6-10(19(24)25)7-14(16)27-9(2)21/h3-7H,1-2H3,(H,24,25) CC(=O)OC1=C2C(=O)C3=C(OC(C)=O)C=C(C=C3C(=O)C2=CC=C1)C(O)=O 23 TYNLGDBUJLVSMA-UHFFFAOYSA-N 2476 C21H24N2O4 368.433 3722 5.03 -5.2 5779-54-4 76.66 1 cyclarbamate -bamate " -INDIGO-08151712102D 27 29 0 0 0 0 0 0 0 0999 V2000 -0.3562 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0748 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3368 -4.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7237 -3.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0748 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7892 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1680 -4.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4054 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7892 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7892 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5037 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5037 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2182 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7913 -1.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2182 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7913 -2.3747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5078 -1.1382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5078 -2.7883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2202 -1.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2202 -2.3747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 19 22 2 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 M END " f 12 7 2 0 0 2 8 NA 6 2 InChI=1S/C21H24N2O4/c24-19(22-17-9-3-1-4-10-17)26-15-21(13-7-8-14-21)16-27-20(25)23-18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-16H2,(H,22,24)(H,23,25) O=C(NC1=CC=CC=C1)OCC1(COC(=O)NC2=CC=CC=C2)CCCC1 22 IRZVVDMCEZNNCW-UHFFFAOYSA-N 2477 C19H32N2O5 368.474 2108 1.21 -2.48 82834-16-0 95.94 0 perindopril 17 -pril " -INDIGO-08151712102D 28 29 0 0 0 0 0 0 0 0999 V2000 -0.3644 -4.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0789 -3.2120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3644 -4.8702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0789 -3.6317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0789 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7933 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5078 -3.6317 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0789 -2.8067 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7933 -1.9735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5078 -2.8067 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2222 -4.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3644 -2.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7913 -2.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7933 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5078 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2222 -2.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9367 -3.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3501 -2.8067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3644 -1.5702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5078 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0789 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2222 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9367 -2.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2222 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9367 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9367 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5078 -1.9817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5078 -4.4567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 1 0 0 0 7 4 1 0 0 0 0 8 4 1 0 0 0 0 9 5 1 6 0 0 0 10 7 1 0 0 0 0 7 11 1 0 0 0 0 7 28 1 6 0 0 0 8 12 1 1 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 10 27 1 6 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 2 0 0 0 0 14 20 1 0 0 0 0 14 21 2 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 17 23 1 0 0 0 0 20 24 1 0 0 0 0 22 25 1 0 0 0 0 24 26 1 0 0 0 0 M END " An angiotensin-converting enzyme inhibitor. It is used in patients with hypertension and heart failure. f 0 16 3 0 0 3 9 NA 7 2 InChI=1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24)/t12-,13-,14-,15-,16-/m0/s1 CCC[C@H](N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(O)=O)C(=O)OCC 14 7 IPVQLZZIHOAWMC-QXKUPLGCSA-N OFP 2478 C16H20N2O4S2 368.47 2333 1.75 -3.2 1098-97-1 106.7 0 pyritinol " -INDIGO-08151712102D 24 25 0 0 0 0 0 0 0 0999 V2000 -1.0707 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.7985 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -3.2120 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -5.2735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 11 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 20 23 2 0 0 0 0 23 24 1 0 0 0 0 M END " A neurotropic agent which reduces permeability of blood-brain barrier to phosphate. It has no vitamin B6 activity. f 10 6 0 0 0 0 7 NA 6 4 InChI=1S/C16H20N2O4S2/c1-9-15(21)13(5-19)11(3-17-9)7-23-24-8-12-4-18-10(2)16(22)14(12)6-20/h3-4,19-22H,5-8H2,1-2H3 CC1=NC=C(CSSCC2=CN=C(C)C(O)=C2CO)C(CO)=C1O 12 SIXLXDIJGIWWFU-UHFFFAOYSA-N 2479 C19H28O5S 368.49 4049 3.01 -4.66 651-48-9 80.67 0 prasterone sulfate -sterone " -INDIGO-08151712102D 28 31 0 0 0 0 0 0 0 0999 V2000 0.0021 -2.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -3.2251 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7147 -2.8095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0021 -4.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7106 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4272 -3.2251 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7147 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7147 -4.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7106 -4.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4232 -3.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -2.8095 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4272 -4.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4272 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4232 -4.0565 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1399 -1.9781 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5671 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1378 -4.4702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5671 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8525 -4.0565 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2661 -3.3419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4409 -3.3419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5671 -4.4702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4272 -2.3999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7147 -3.6347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -3.6347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 27 1 6 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 26 1 1 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 14 9 1 0 0 0 0 14 10 1 0 0 0 0 15 11 1 0 0 0 0 11 16 1 0 0 0 0 11 28 1 6 0 0 0 15 13 1 0 0 0 0 14 17 1 1 0 0 0 15 18 1 1 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 19 20 1 0 0 0 0 19 22 2 0 0 0 0 21 23 2 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 M END " The circulating form of a major C19 steroid produced primarily by the ADRENAL CORTEX. DHEA sulfate serves as a precursor for TESTOSTERONE; ANDROSTENEDIONE; ESTRADIOL; and ESTRONE. f 0 16 3 0 0 1 2 NA 5 1 InChI=1S/C19H28O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3,13-16H,4-11H2,1-2H3,(H,21,22,23)/t13-,14-,15-,16-,18-,19-/m0/s1 C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](CC[C@]34C)OS(O)(=O)=O)[C@@H]1CCC2=O 23 CZWCKYRVOZZJNM-USOAJAOKSA-N ONP 2480 C23H30NO3 368.496 2293 1.19 -6.75 298-50-0 35.53 0 propantheline 1 " -INDIGO-08151712102D 27 29 0 0 0 0 0 0 0 0999 V2000 0.7104 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -2.8865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -2.8865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7206 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 -4.5364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -4.5364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 -2.8865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 -5.3614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -5.3614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7206 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 -2.0615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 -4.5364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7206 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4371 -4.5364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5261 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -1.6377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 -1.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 -5.3614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4371 -5.3614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1802 -1.9857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5261 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8537 -2.0512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -0.8127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 14 1 0 0 0 0 11 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 15 22 2 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 23 2 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 20 27 1 0 0 0 0 M CHG 1 13 1 M END " A muscarinic antagonist used as an antispasmodic, in rhinitis, in urinary incontinence, and in the treatment of ulcers. At high doses it has nicotinic effects resulting in neuromuscular blocking. f 12 10 1 0 0 1 7 NA 4 0 InChI=1S/C23H30NO3/c1-16(2)24(5,17(3)4)14-15-26-23(25)22-18-10-6-8-12-20(18)27-21-13-9-7-11-19(21)22/h6-13,16-17,22H,14-15H2,1-5H3/q+1 CC(C)[N+](C)(CCOC(=O)C1C2=CC=CC=C2OC2=C1C=CC=C2)C(C)C 18 1 VVWYOYDLCMFIEM-UHFFFAOYSA-N OFM 2481 C21H36O5 368.514 502 2.67 -3.72 35700-23-3 97.99 0 carboprost 4 -prost " -INDIGO-08151712102D 26 26 0 0 0 0 0 0 0 0999 V2000 -0.6199 -1.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3340 -1.5836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6199 -2.8214 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1585 -1.5836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0327 -3.3267 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3033 -3.3267 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8786 -1.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7468 -2.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2332 -4.0980 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0869 -3.0710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0639 -4.0980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5927 -1.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4608 -3.3267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2394 -4.7732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3149 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1748 -2.9134 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0269 -1.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8889 -3.3267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1748 -2.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0710 -2.3958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7491 -1.9600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0269 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6029 -2.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3190 -3.3267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0330 -2.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7470 -3.3267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 1 1 6 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 1 0 0 0 9 5 1 0 0 0 0 6 10 1 6 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 11 1 0 0 0 0 9 14 1 6 0 0 0 12 15 1 0 0 0 0 16 13 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 6 0 0 0 16 20 1 1 0 0 0 17 21 1 0 0 0 0 17 22 2 0 0 0 0 18 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M END " A nonsteroidal abortifacient agent that is effective in both the first and second trimesters of PREGNANCY. f 0 16 5 0 0 1 12 NA 5 4 InChI=1S/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/b7-5-,14-12+/t16-,17-,18+,19-,21+/m1/s1 CCCCC[C@](C)(O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O 7 4 DLJKPYFALUEJCK-IIELGFQLSA-N OFP 2482 C26H28N2 368.524 654 6.05 -5.33 298-57-7 6.48 1 cinnarizine -rizine " -INDIGO-08151712102D 28 31 0 0 0 0 0 0 0 0999 V2000 -2.1434 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.6235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.4485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5743 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5743 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 M END " A piperazine derivative having histamine H1-receptor and calcium-channel blocking activity with vasodilating and antiemetic properties but it induces PARKINSONIAN DISORDERS. f 18 6 2 0 0 0 6 NA 2 0 InChI=1S/C26H28N2/c1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-17,26H,18-22H2/b13-10+ C(\C=C\C1=CC=CC=C1)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1 23 DERZBLKQOCDDDZ-JLHYYAGUSA-N 2483 C24H50NO 368.669 3080 4.97 -7.7 1794-74-7 20.23 0 cethexonium " -INDIGO-08151712102D 26 26 0 0 0 0 0 0 0 0999 V2000 -4.6479 -1.5629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9330 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6479 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9330 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3628 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0777 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3628 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0777 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7926 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0777 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7926 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9330 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6479 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3628 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0777 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7926 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 11 14 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M CHG 1 1 1 M END " f 0 24 0 0 0 0 16 NA 2 1 InChI=1S/C24H50NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-25(2,3)23-20-17-18-21-24(23)26/h23-24,26H,4-22H2,1-3H3/q+1 CCCCCCCCCCCCCCCC[N+](C)(C)C1CCCCC1O 4 YPQVDFLBDPTGLB-UHFFFAOYSA-N 2484 C20H17ClN2O3 368.82 1525 3.71 -3.64 27223-35-4 49.85 0 ketazolam -azepam " -INDIGO-08151712102D 26 29 0 0 0 0 0 0 0 0999 V2000 -0.7615 -5.5642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7615 -4.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0491 -4.3236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4740 -4.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0491 -3.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2477 -5.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4740 -3.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6633 -3.0769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7615 -3.0769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0491 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0788 -5.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1884 -3.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3757 -3.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6633 -2.2457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7656 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6633 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -5.7791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3757 -4.3236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0881 -3.0769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3757 -1.8302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7656 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6633 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1864 -4.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0881 -2.2457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3757 -1.0052 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0491 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 13 18 1 0 0 0 0 13 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 26 2 0 0 0 0 22 26 1 0 0 0 0 M END " t 12 4 4 0 1 2 1 NA 5 0 InChI=1S/C20H17ClN2O3/c1-13-10-18(24)23-12-19(25)22(2)17-9-8-15(21)11-16(17)20(23,26-13)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3 CN1C2=CC=C(Cl)C=C2C2(OC(C)=CC(=O)N2CC1=O)C1=CC=CC=C1 25 PWAJCNITSBZRBL-UHFFFAOYSA-N 2485 C18H18F3NO4 369.34 3211 4.74 -4.6 30544-47-9 67.79 0 etofenamate -fenamate " -INDIGO-08151712102D 26 27 0 0 0 0 0 0 0 0999 V2000 1.4289 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -2.3870 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6983 -1.2590 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8732 -1.2590 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0012 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 18 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M END " f 12 5 1 0 3 1 10 NA 5 2 InChI=1S/C18H18F3NO4/c19-18(20,21)13-4-3-5-14(12-13)22-16-7-2-1-6-15(16)17(24)26-11-10-25-9-8-23/h1-7,12,22-23H,8-11H2 OCCOCCOC(=O)C1=C(NC2=CC(=CC=C2)C(F)(F)F)C=CC=C1 14 XILVEPYQJIOVNB-UHFFFAOYSA-N 2486 C17H18F3N3O3 369.344 1177 -0.08 -3.11 79660-72-3 64.09 0 fleroxacin -oxacin " -INDIGO-08151712102D 26 28 0 0 0 0 0 0 0 0999 V2000 1.4273 -1.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1419 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4273 -1.9761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 -1.1508 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7147 -2.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -2.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7147 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -1.9761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4273 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -1.1508 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7106 -2.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8545 -3.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4273 -4.4640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7106 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -1.9781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5692 -3.2231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8545 -4.4599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -3.6347 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1399 -2.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1399 -0.7413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -1.1529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5712 -0.7413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M END " A broad-spectrum antimicrobial fluoroquinolone. The drug strongly inhibits the DNA-supercoiling activity of DNA GYRASE. f 6 7 4 0 3 2 4 NA 6 1 InChI=1S/C17H18F3N3O3/c1-21-4-6-22(7-5-21)15-12(19)8-10-14(13(15)20)23(3-2-18)9-11(16(10)24)17(25)26/h8-9H,2-7H2,1H3,(H,25,26) CN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN(CCF)C2=C1F)C(O)=O 17 XBJBPGROQZJDOJ-UHFFFAOYSA-N 80 C2HCl3 131.38 3628 2.63 -1.83 79-01-6 0 trichloroethylene " -INDIGO-08151712082D 5 4 0 0 0 0 0 0 0 0999 V2000 1.2375 0.7145 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.7145 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.7145 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 M END " A highly volatile inhalation anesthetic used mainly in short surgical procedures where light anesthesia with good analgesia is required. It is also used as an industrial solvent. Prolonged exposure to high concentrations of the vapor can lead to cardiotoxicity and neurological impairment. f 0 0 2 0 3 0 0 NA 0 0 InChI=1S/C2HCl3/c3-1-2(4)5/h1H ClC=C(Cl)Cl 1 XSTXAVWGXDQKEL-UHFFFAOYSA-N 2487 C16H14F3N3O2S 369.36 1547 2.79 -3.17 103577-45-3 67.87 0 lansoprazole 174 -prazole " -INDIGO-08151712102D 25 27 0 0 0 0 0 0 0 0999 V2000 -0.7165 -3.2119 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -1.9734 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9837 -3.1014 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1587 -3.1014 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 M END " A 2,2,2-trifluoroethoxypyridyl derivative of timoprazole that is used in the therapy of STOMACH ULCERS and ZOLLINGER-ELLISON SYNDROME. The drug inhibits H(+)-K(+)-EXCHANGING ATPASE which is found in GASTRIC PARIETAL CELLS. Lansoprazole is a racemic mixture of (R)- and (S)-isomers. t 12 4 0 0 3 0 6 NA 5 1 InChI=1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22) CC1=C(CS(=O)C2=NC3=C(N2)C=CC=C3)N=CC=C1OCC(F)(F)F 17 139 MJIHNNLFOKEZEW-UHFFFAOYSA-N OFP 2488 C14H15N3O5S2 369.41 61 -1.08 -3.26 80-80-8 149.42 0 sulfadiasulfone sulfa- " -INDIGO-08151712102D 24 25 0 0 0 0 0 0 0 0999 V2000 -0.3583 -2.6122 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7718 -1.8977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0532 -1.8977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -2.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.8487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.8487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -2.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -1.4515 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -4.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -4.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5017 -3.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -1.0379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6571 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2436 -1.4515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.8487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5017 -3.8487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -1.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -4.2622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -4.2622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2141 -1.0379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -2.2765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 10 17 2 0 0 0 0 11 18 2 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 20 24 2 0 0 0 0 M END " f 12 1 1 0 0 1 3 NA 8 3 InChI=1S/C14H15N3O5S2/c1-9(18)17-24(21,22)14-8-11(16)4-7-13(14)23(19,20)12-5-2-10(15)3-6-12/h2-8H,15-16H2,1H3,(H,17,18) CC(=O)NS(=O)(=O)C1=C(C=CC(N)=C1)S(=O)(=O)C1=CC=C(N)C=C1 19 RAMPGXSXWLFXFU-UHFFFAOYSA-N 2496 C16H20ClN3O3S 369.86 2760 2.48 -3.57 73803-48-2 92.5 0 tripamide -pamide " -INDIGO-08151712102D 28 31 0 0 0 0 0 0 0 0999 V2000 -0.0164 -3.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6981 -3.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7308 -3.9264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6981 -4.7514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4146 -3.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4371 -3.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7308 -4.7514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4146 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1290 -3.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.9264 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1434 -4.7514 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1290 -2.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8435 -3.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8517 -3.5129 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8517 -5.1629 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1290 -1.4514 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8435 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4689 -4.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5580 -3.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5580 -4.7514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4146 -1.0379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5426 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9540 -1.4514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5580 -2.2764 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.1014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -5.5764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8517 -2.6879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8517 -5.9879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 10 6 1 0 0 0 0 11 7 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 11 10 1 0 0 0 0 10 14 1 0 0 0 0 10 25 1 6 0 0 0 15 11 1 0 0 0 0 11 26 1 6 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 27 1 6 0 0 0 15 18 1 0 0 0 0 15 20 1 0 0 0 0 15 28 1 6 0 0 0 16 21 1 0 0 0 0 16 22 2 0 0 0 0 16 23 2 0 0 0 0 17 24 1 0 0 0 0 19 20 1 0 0 0 0 M END " f 6 9 1 0 1 1 3 NA 6 2 InChI=1S/C16H20ClN3O3S/c17-14-4-3-11(6-15(14)24(18,22)23)16(21)19-20-7-12-9-1-2-10(5-9)13(12)8-20/h3-4,6,9-10,12-13H,1-2,5,7-8H2,(H,19,21)(H2,18,22,23)/t9-,10+,12-,13+ NS(=O)(=O)C1=C(Cl)C=CC(=C1)C(=O)NN1C[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1 22 UHLOVGKIEARANS-NIFPGPBJSA-N 2489 C19H23N5O3 369.425 2757 1.94 -4.08 52128-35-5 117.54 0 trimetrexate -trexate " -INDIGO-08151712102D 27 29 0 0 0 0 0 0 0 0999 V2000 1.4293 -3.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4293 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1419 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1419 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8545 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -2.3959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4293 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8545 -0.7372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8545 -3.2252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5692 -1.9843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -1.9843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5692 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4273 -2.3959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2839 -0.7392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4273 -3.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 -3.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -2.3959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 -4.4600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -3.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5713 -1.9843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -4.8716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5713 -3.6347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2859 -2.3959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2859 -3.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 10 14 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 25 27 1 0 0 0 0 M END " A nonclassical folic acid inhibitor through its inhibition of the enzyme dihydrofolate reductase. It is being tested for efficacy as an antineoplastic agent and as an antiparasitic agent against PNEUMOCYSTIS PNEUMONIA in AIDS patients. Myelosuppression is its dose-limiting toxic effect. f 14 5 0 0 0 0 6 NA 8 3 InChI=1S/C19H23N5O3/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24) COC1=CC(NCC2=CC=C3N=C(N)N=C(N)C3=C2C)=CC(OC)=C1OC 17 NOYPYLRCIDNJJB-UHFFFAOYSA-N OFM 2490 C21H27N3O3 369.465 425 3.61 -4.35 79781-00-3 72.48 0 bulaquine -quine " -INDIGO-08151712102D 27 29 0 0 0 0 0 0 0 0999 V2000 2.1556 -2.0655 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4412 -1.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1556 -2.8905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7267 -2.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4412 -0.8291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -3.3061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4432 -3.3061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0123 -1.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -4.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5804 -2.8905 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4432 -4.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7022 -2.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1556 -4.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5804 -4.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2928 -3.3061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7288 -4.5507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4187 -1.6541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2928 -4.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0143 -4.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1331 -2.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8471 -1.6523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1340 -2.8905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9325 -0.8317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7393 -0.6594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1525 -1.3734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6012 -1.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3188 -0.2803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 14 18 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 21 23 1 0 0 0 0 21 26 1 0 0 0 0 23 27 2 0 0 0 0 M END " t 9 9 3 0 0 1 8 NA 6 2 InChI=1S/C21H27N3O3/c1-14(6-4-9-22-15(2)18-8-11-27-21(18)25)24-19-13-17(26-3)12-16-7-5-10-23-20(16)19/h5,7,10,12-14,22,24H,4,6,8-9,11H2,1-3H3/b18-15- COC1=CC(NC(C)CCCN\C(C)=C2\CCOC2=O)=C2N=CC=CC2=C1 18 ADCOUXIGWFEYJP-SDXDJHTJSA-N 2491 C20H27N5O2 369.469 644 3.67 -4.06 73963-72-1 81.93 0 cilostazol 23 " -INDIGO-08151712102D 27 30 0 0 0 0 0 0 0 0999 V2000 -2.5454 -3.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8307 -3.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2600 -3.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1160 -3.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4996 -2.3877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9440 -3.6655 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4014 -3.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3310 -2.3877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7850 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5972 -3.1597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3133 -3.5713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7850 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0682 -2.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0280 -3.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0682 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3556 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7406 -3.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0280 -2.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3556 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4532 -3.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7406 -1.9126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4532 -2.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1658 -3.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1658 -1.9126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8785 -3.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8785 -2.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5952 -1.9147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 10 2 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 22 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 M END " A quinoline and tetrazole derivative that acts as a phosphodiesterase type 3 inhibitor, with anti-platelet and vasodilating activity. It is used in the treatment of PERIPHERAL VASCULAR DISEASES; ISCHEMIC HEART DISEASE; and in the prevention of stroke. f 7 12 1 0 0 1 7 NA 7 1 InChI=1S/C20H27N5O2/c26-20-12-9-15-14-17(10-11-18(15)21-20)27-13-5-4-8-19-22-23-24-25(19)16-6-2-1-3-7-16/h10-11,14,16H,1-9,12-13H2,(H,21,26) O=C1CCC2=CC(OCCCCC3=NN=NN3C3CCCCC3)=CC=C2N1 21 16 RRGUKTPIGVIEKM-UHFFFAOYSA-N OFP 2492 C17H27N3O4S 369.48 179 1.97 -3.1 71675-85-9 101.73 0 amisulpride -pride " -INDIGO-08151712102D 25 26 0 0 0 0 0 0 0 0999 V2000 0.3112 -2.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4033 -2.4791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3112 -1.2406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -2.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1177 -2.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 -2.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -3.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8322 -2.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 -1.2406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4545 -2.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 -3.7155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4873 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1004 -3.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4545 -0.8291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4545 -3.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 -4.5405 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4873 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1689 -2.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9315 -3.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1689 -3.7155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -4.9541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1536 -5.2550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5650 -4.5405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7728 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3112 -4.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 8 5 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 22 2 0 0 0 0 16 23 2 0 0 0 0 17 24 1 0 0 0 0 18 19 1 0 0 0 0 21 25 1 0 0 0 0 M END " A benzamide derivative that is used as an antipsychotic agent for the treatment of schizophrenia. It is also used as an antidepressive agent. t 6 10 1 0 0 1 7 NA 7 2 InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21) CCN1CCCC1CNC(=O)C1=C(OC)C=C(N)C(=C1)S(=O)(=O)CC 14 NTJOBXMMWNYJFB-UHFFFAOYSA-N ONP 2493 C23H31NO3 369.505 1968 5.05 -4.84 35189-28-7 58.89 1 norgestimate 77 -gest- " -INDIGO-08151712102D 31 34 0 0 1 0 0 0 0 0999 V2000 6.4527 -4.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7382 -5.3330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7382 -6.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4527 -6.5706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1671 -6.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1671 -5.3330 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8816 -4.9205 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8816 -6.5706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5961 -6.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5961 -5.3330 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5961 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8816 -4.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3105 -4.9205 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3105 -4.0955 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0951 -5.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5801 -4.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0952 -3.8406 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0237 -6.5705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3093 -6.1580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1671 -4.5080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8816 -5.7455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3105 -5.7455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3105 -3.2705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5961 -2.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3087 -3.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5222 -2.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9064 -3.6903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4421 -4.3176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2533 -4.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1667 -5.0953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5961 -4.5080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 5 8 1 0 0 0 0 7 6 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 11 14 1 0 0 0 0 12 7 1 0 0 0 0 10 13 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 3 18 2 0 0 0 0 18 19 1 0 0 0 0 6 20 1 1 0 0 0 7 21 1 6 0 0 0 13 22 1 6 0 0 0 14 23 1 1 0 0 0 23 24 1 0 0 0 0 17 25 1 6 0 0 0 25 26 3 0 0 0 0 17 27 1 1 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 10 31 1 1 0 0 0 M END " f 0 17 4 2 0 2 3 NA 4 1 InChI=1S/C23H31NO3/c1-4-22-12-10-19-18-9-7-17(24-26)14-16(18)6-8-20(19)21(22)11-13-23(22,5-2)27-15(3)25/h2,14,18-21,26H,4,6-13H2,1,3H3/b24-17+/t18-,19+,20+,21-,22-,23-/m0/s1 CC[C@]12CC[C@H]3[C@@H](CCC4=C\C(CC[C@H]34)=N\O)[C@@H]1CC[C@@]2(OC(C)=O)C#C 24 73 KIQQMECNKUGGKA-NMYWJIRASA-N OFP 2494 C23H31NO3 369.505 923 4.34 -4.97 81447-80-5 58.56 0 diprafenone -afenone " -INDIGO-08151712102D 27 28 0 0 0 0 0 0 0 0999 V2000 -1.0747 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0747 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5036 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3521 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3521 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3521 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9325 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6470 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9325 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6470 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -2.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9264 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6470 -1.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9264 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6409 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6470 -2.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 18 14 1 0 0 0 0 16 19 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 M END " t 12 10 1 0 0 1 11 NA 4 2 InChI=1S/C23H31NO3/c1-4-23(2,3)24-16-19(25)17-27-22-13-9-8-12-20(22)21(26)15-14-18-10-6-5-7-11-18/h5-13,19,24-25H,4,14-17H2,1-3H3 CCC(C)(C)NCC(O)COC1=C(C=CC=C1)C(=O)CCC1=CC=CC=C1 13 VDKMYSMWQCFYBQ-UHFFFAOYSA-N 2495 C23H33N2O2 369.528 2230 -0.37 -4.13 35080-11-6 43.7 0 prajmalium -aj- " -INDIGO-08151712102D 30 35 0 0 0 0 0 0 0 0999 V2000 -0.9194 -0.7307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3410 -1.3071 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3410 -2.5106 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9098 -1.3071 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3511 -3.3428 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7779 -2.5106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3613 -2.0945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0737 -2.5106 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0737 -5.0070 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3613 -3.7588 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0655 -3.7588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7779 -3.3428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4903 -2.0945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0737 -3.3428 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0 0.3613 -4.5910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7860 -4.5910 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0655 -4.5767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4903 -3.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2047 -2.5106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7327 -5.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7860 -3.7588 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4944 -5.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2047 -3.3428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0244 -5.6788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 -3.3509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2027 -4.5910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6819 -5.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3511 -4.1607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3613 -2.9409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8910 -1.8287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 3 2 1 1 0 0 0 4 2 1 1 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 8 4 1 0 0 0 0 10 5 1 0 0 0 0 5 11 1 0 0 0 0 5 28 1 1 0 0 0 6 12 1 0 0 0 0 6 13 2 0 0 0 0 8 7 1 0 0 0 0 14 8 1 0 0 0 0 8 30 1 6 0 0 0 9 15 1 0 0 0 0 16 9 1 0 0 0 0 14 10 1 0 0 0 0 10 15 1 0 0 0 0 10 29 1 6 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 13 19 1 0 0 0 0 14 20 1 6 0 0 0 14 21 1 0 0 0 0 21 16 1 0 0 0 0 16 22 1 1 0 0 0 18 23 1 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 6 0 0 0 22 26 1 0 0 0 0 24 27 1 0 0 0 0 9 4 1 1 0 0 0 M CHG 1 14 1 M END " A derivative of the rauwolfia alkaloid AJMALINE. It is an anti-arrhythmia agent, but may cause liver damage. f 6 17 0 0 0 0 3 NA 4 2 InChI=1S/C23H33N2O2/c1-4-10-25-17-11-14(13(5-2)22(25)27)19-18(25)12-23(21(19)26)15-8-6-7-9-16(15)24(3)20(17)23/h6-9,13-14,17-22,26-27H,4-5,10-12H2,1-3H3/q+1/t13-,14-,17-,18-,19-,20-,21+,22+,23+,25-/m0/s1 CCC[N@@+]12[C@H]3C[C@]45[C@H](O)[C@H]3[C@@H](C[C@H]1[C@@H]4N(C)C1=CC=CC=C51)[C@H](CC)[C@H]2O 24 UAUHEPXILIZYCU-ALHOSYKFSA-N 2497 C19H14O8 370.313 1173 2.2 -4.33 37470-13-6 119.36 0 flavodic acid " -INDIGO-08151712102D 27 29 0 0 0 0 0 0 0 0999 V2000 -0.3560 -4.4561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -4.8693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -3.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7841 -4.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -3.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -3.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4981 -4.8693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7841 -3.6315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -3.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -1.9702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.9702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -4.4561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7820 -3.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7820 -1.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7820 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4960 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4960 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2101 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4960 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2101 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9241 -2.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2101 -1.1478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2101 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9241 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9241 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 M END " capillary protective agent; RN given refers to parent cpd; structure f 12 2 5 0 0 3 7 NA 8 2 InChI=1S/C19H14O8/c20-13-8-14(11-4-2-1-3-5-11)27-16-7-12(25-9-17(21)22)6-15(19(13)16)26-10-18(23)24/h1-8H,9-10H2,(H,21,22)(H,23,24) OC(=O)COC1=CC(OCC(O)=O)=C2C(=O)C=C(OC2=C1)C1=CC=CC=C1 20 IGCSSLDDCHLXGL-UHFFFAOYSA-N 2498 C19H18N2O4S 370.42 2063 2.05 -4.36 198470-84-7 89.27 0 parecoxib 1 -coxib " -INDIGO-08151712102D 26 28 0 0 0 0 0 0 0 0999 V2000 -3.5166 -3.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0315 -3.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2004 -3.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2689 -2.3867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9323 -2.3867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4861 -3.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5853 -1.8811 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2179 -1.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4861 -4.3947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7696 -3.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2179 -1.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5015 -2.3867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7696 -4.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 -3.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5015 -0.7369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2108 -1.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 -4.3947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2108 -1.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6591 -4.8082 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3735 -4.3947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -5.5226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2456 -5.5226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0878 -4.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8022 -4.3947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0878 -5.6331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5166 -4.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 2 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 M END " Parecoxib is a prodrug of valdecoxib. Valdecoxib is a selective cyclooxygenase-2 (COX-2) inhibitor within the clinical dose range. Cyclooxygenase is responsible for generation of prostaglandins. Two isoforms, COX-1 and COX-2, have been identified. COX-2 is the isoform of the enzyme that has been shown to be induced by pro-inflammatory stimuli and has been postulated to be primarily responsible for the synthesis of prostanoid mediators of pain, inflammation, and fever. f 15 3 1 0 0 1 4 NA 6 1 InChI=1S/C19H18N2O4S/c1-3-17(22)21-26(23,24)16-11-9-14(10-12-16)18-13(2)25-20-19(18)15-7-5-4-6-8-15/h4-12H,3H2,1-2H3,(H,21,22) CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C1=C(C)ON=C1C1=CC=CC=C1 22 1 TZRHLKRLEZJVIJ-UHFFFAOYSA-N 2499 C22H26O5 370.445 3115 3.72 -5.24 1247-71-8 69.67 0 hydroxyestrone diacetate " -INDIGO-08151712102D 30 33 0 0 0 0 0 0 0 0999 V2000 1.0686 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -1.9775 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0686 -2.8087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7810 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.2242 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4934 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4934 -1.9775 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3562 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.8087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3562 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2079 -1.5640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -3.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -4.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9244 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6388 -1.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9244 -2.8025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 -4.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4955 -3.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4955 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2099 -4.4689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9244 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6388 -4.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9244 -3.2304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -2.3992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -3.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 30 1 6 0 0 0 4 8 2 0 0 0 0 9 4 1 0 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 28 1 1 0 0 0 9 7 1 0 0 0 0 9 13 1 6 0 0 0 11 10 1 0 0 0 0 11 14 1 0 0 0 0 11 29 1 6 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 M END " f 6 13 3 0 0 3 4 NA 5 0 InChI=1S/C22H26O5/c1-12(23)26-15-5-7-16-14(10-15)4-6-18-17(16)8-9-22(3)19(18)11-20(21(22)25)27-13(2)24/h5,7,10,17-20H,4,6,8-9,11H2,1-3H3/t17-,18-,19+,20-,22+/m1/s1 CC(=O)O[C@@H]1C[C@H]2[C@@H]3CCC4=C(C=CC(OC(C)=O)=C4)[C@H]3CC[C@]2(C)C1=O 25 QZQSENRWYLQIPC-JPVHLGFFSA-N 2501 C23H30O4 370.489 3175 3.79 -5.2 7759-35-5 60.44 0 elcometrine " -INDIGO-08151712102D 31 34 0 0 0 0 0 0 0 0999 V2000 1.8122 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4791 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0976 -1.9740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8927 -0.8478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8927 -2.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0976 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3850 -2.3897 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8102 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8122 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3829 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3850 -1.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3850 -3.2231 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3276 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5269 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8102 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3276 -3.6388 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0402 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0402 -3.2231 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3276 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7529 -3.6388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0402 -4.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7529 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4654 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4654 -4.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1781 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1781 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8948 -4.8817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3276 -2.8136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0402 -4.0483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3850 -4.0483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7529 -2.8136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 1 1 6 0 0 0 3 6 1 1 0 0 0 7 3 1 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 1 0 0 0 12 7 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 30 1 6 0 0 0 13 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 28 1 1 0 0 0 18 17 1 0 0 0 0 18 20 1 0 0 0 0 18 29 1 6 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 31 1 1 0 0 0 21 22 1 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 M END " f 0 16 7 0 0 3 3 NA 4 0 InChI=1S/C23H30O4/c1-13-11-21-20-7-5-16-12-17(26)6-8-18(16)19(20)9-10-22(21,4)23(13,14(2)24)27-15(3)25/h12,18-21H,1,5-11H2,2-4H3/t18-,19+,20+,21-,22-,23-/m0/s1 CC(=O)O[C@]1(C(C)=O)C(=C)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C 25 CKFBRGLGTWAVLG-GOMYTPFNSA-N 2502 C23H30O4 370.489 1957 3.25 -4.95 58652-20-3 60.44 0 nomegestrol acetate -gest- " -INDIGO-08151712102D 31 34 0 0 0 0 0 0 0 0999 V2000 0.7106 -1.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -2.3897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4232 -1.9740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7106 -3.2231 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0020 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1358 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -3.6388 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1358 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7147 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7147 -3.2231 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0020 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5671 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -2.7992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4273 -3.6388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7147 -4.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4273 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7147 -5.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 -4.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8545 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8545 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5692 -4.8818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -2.8136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7147 -4.0484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -4.0484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4273 -2.8136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 6 0 0 0 3 7 1 1 0 0 0 3 8 1 0 0 0 0 9 4 1 0 0 0 0 4 10 1 0 0 0 0 4 30 1 6 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 2 0 0 0 0 8 10 1 0 0 0 0 15 9 1 0 0 0 0 9 16 1 0 0 0 0 9 28 1 1 0 0 0 15 11 1 0 0 0 0 12 17 1 0 0 0 0 12 18 2 0 0 0 0 15 19 1 0 0 0 0 15 29 1 6 0 0 0 16 20 2 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 31 1 1 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 22 25 1 0 0 0 0 24 26 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 M END " f 0 16 7 0 0 3 3 NA 4 0 InChI=1S/C23H30O4/c1-13-11-20-18(17-6-5-16(26)12-19(13)17)7-9-22(4)21(20)8-10-23(22,14(2)24)27-15(3)25/h11-12,17-18,20-21H,5-10H2,1-4H3/t17-,18-,20-,21+,22+,23+/m1/s1 CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C)C(C)=O 24 IIVBFTNIGYRNQY-YQLZSBIMSA-N 2503 C20H26N4OS 370.52 3415 2.64 -2.97 5585-93-3 42.84 0 oxypendyl -pendyl " -INDIGO-08151712102D 26 29 0 0 0 0 0 0 0 0999 V2000 1.4289 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.4485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.4485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.0985 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -6.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 2 0 0 0 0 10 14 1 0 0 0 0 10 17 2 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 15 21 2 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 18 22 2 0 0 0 0 19 23 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M END " f 11 9 0 0 0 0 6 NA 5 1 InChI=1S/C20H26N4OS/c25-16-15-23-13-11-22(12-14-23)9-4-10-24-17-5-1-2-6-18(17)26-19-7-3-8-21-20(19)24/h1-3,5-8,25H,4,9-16H2 OCCN1CCN(CCCN2C3=C(SC4=CC=CN=C24)C=CC=C3)CC1 20 RUPOLIZWSDDWNJ-UHFFFAOYSA-N 2511 C14H17N3O9 371.302 27 0.19 -2.12 2169-64-4 149.9 1 azaribine -ribine " -INDIGO-08151712102D 26 27 0 0 0 0 0 0 0 0999 V2000 -1.1164 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1164 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4015 -2.3885 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8313 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4035 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6698 -3.1607 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4302 -2.3885 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0143 -3.6647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3847 -3.5725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1451 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6678 -3.1607 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3847 -4.3980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0976 -3.1607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1451 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3827 -3.5725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6698 -4.8118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0976 -4.8118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8146 -3.5725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8579 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4302 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0976 -3.1607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8146 -4.3980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8125 -3.5725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5295 -4.8118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5274 -3.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8125 -4.3980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 1 1 6 0 0 0 3 6 1 0 0 0 0 7 3 1 0 0 0 0 6 8 1 1 0 0 0 6 9 1 0 0 0 0 7 10 1 6 0 0 0 11 7 1 0 0 0 0 11 8 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 1 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 19 1 0 0 0 0 14 20 2 0 0 0 0 15 21 1 0 0 0 0 17 22 1 0 0 0 0 18 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 M END " pyrimidine analogue; anti-metabolite used in psoriasis & mycosis fungoides f 0 8 6 0 0 6 8 NA 12 1 InChI=1S/C14H17N3O9/c1-6(18)23-5-9-11(24-7(2)19)12(25-8(3)20)13(26-9)17-14(22)16-10(21)4-15-17/h4,9,11-13H,5H2,1-3H3,(H,16,21,22)/t9-,11-,12-,13-/m1/s1 CC(=O)OC[C@H]1O[C@H]([C@H](OC(C)=O)[C@@H]1OC(C)=O)N1N=CC(=O)NC1=O 18 QQOBRRFOVWGIMD-OJAKKHQRSA-N 2504 C24H34O3 370.533 2384 4.14 -4.48 49697-38-3 54.37 0 rimexolone -olone " -INDIGO-08151712102D 30 33 0 0 0 0 0 0 0 0999 V2000 0.9765 -1.7339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9765 -2.5589 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9765 -3.3900 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6909 -2.1413 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2641 -2.1413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2641 -3.8056 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4033 -3.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6909 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4053 -1.7298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4033 -2.5589 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4483 -2.5589 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4483 -3.3900 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2641 -4.6367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4053 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9765 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2999 -2.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1628 -2.1454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1607 -3.8056 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4483 -5.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1198 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1607 -2.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1607 -4.6367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8731 -3.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8731 -5.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5855 -3.8056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5855 -4.6367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2999 -5.0482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2641 -2.9806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4483 -4.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9765 -4.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 30 1 6 0 0 0 4 8 1 1 0 0 0 4 9 1 6 0 0 0 4 10 1 0 0 0 0 11 5 1 0 0 0 0 12 6 1 0 0 0 0 6 13 1 0 0 0 0 6 28 1 1 0 0 0 10 7 1 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 10 16 1 6 0 0 0 12 11 1 0 0 0 0 11 17 1 1 0 0 0 12 18 1 0 0 0 0 12 29 1 6 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 18 21 1 1 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 22 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 M END " Rimexolone is a corticosteroids indicated for the treatment of postoperative inflammation following ocular surgery and in the treatment of anterior uveitis. Corticosteroids suppress the inflammatory response to a variety of inciting agents of a mechanical, chemical, or immunological nature. They inhibit edema, cellular infiltration, capillary dilatation, fibroblastic proliferation, deposition of collagen and scar formation associated with inflammation. Placebo-controlled clinical studies demonstrated that rimexolone ophthalmic suspension is efficacious for the treatment of anterior chamber inflammation following cataract surgery. f 0 18 6 0 0 2 2 NA 3 1 InChI=1S/C24H34O3/c1-6-20(27)24(5)14(2)11-18-17-8-7-15-12-16(25)9-10-22(15,3)21(17)19(26)13-23(18,24)4/h9-10,12,14,17-19,21,26H,6-8,11,13H2,1-5H3/t14-,17+,18+,19+,21-,22+,23+,24-/m1/s1 CCC(=O)[C@@]1(C)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C 22 QTTRZHGPGKRAFB-OOKHYKNYSA-N OFM 2505 C25H38O2 370.577 3782 6.23 -5.63 67-81-2 29.46 1 penmesterol -ster- " -INDIGO-08151712102D 30 34 0 0 0 0 0 0 0 0999 V2000 2.4504 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4504 -1.9775 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4504 -2.8087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1628 -1.5620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7380 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7380 -3.2243 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8752 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8773 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1628 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8752 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -2.8087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7380 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3132 -3.2243 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0256 -4.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3132 -2.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3132 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3992 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3992 -4.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1136 -3.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1136 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8281 -4.4689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5425 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7800 -3.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2243 -4.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6112 -3.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8793 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7380 -2.3992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -3.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4504 -3.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 30 1 6 0 0 0 4 8 1 6 0 0 0 4 9 1 1 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 12 6 1 0 0 0 0 6 13 1 0 0 0 0 6 28 1 1 0 0 0 7 10 1 0 0 0 0 12 11 1 0 0 0 0 14 12 1 0 0 0 0 12 29 1 6 0 0 0 13 15 1 0 0 0 0 14 16 1 1 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 17 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 27 1 0 0 0 0 M END " f 0 21 4 0 0 0 2 NA 2 1 InChI=1S/C25H38O2/c1-23-13-10-19(27-18-6-4-5-7-18)16-17(23)8-9-20-21(23)11-14-24(2)22(20)12-15-25(24,3)26/h8,16,18,20-22,26H,4-7,9-15H2,1-3H3/t20-,21+,22+,23+,24+,25+/m1/s1 C[C@]1(O)CC[C@H]2[C@@H]3CC=C4C=C(CC[C@]4(C)[C@H]3CC[C@]12C)OC1CCCC1 24 ZUBDXGHKAAMAAA-RFXJPFPRSA-N 2506 C21H26N2S2 370.57 2637 6.2 -5.64 50-52-2 6.48 1 thioridazine 14 " -INDIGO-08151712102D 26 29 0 0 0 0 0 0 0 0999 V2000 -0.3241 3.7714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0386 3.3589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0386 2.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3241 2.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3904 2.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3904 3.3589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3241 1.2964 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3904 0.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1048 1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1048 2.1214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3904 0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1048 -0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8193 0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8193 0.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8193 2.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5338 -0.3536 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2482 0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5338 2.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2482 2.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9627 2.1214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6772 2.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6772 3.3589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9627 3.7714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2483 3.3589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9627 1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2482 1.7089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 4 7 1 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 14 2 0 0 0 0 8 11 2 0 0 0 0 9 8 1 0 0 0 0 10 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 19 18 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 19 26 1 0 0 0 0 M END " A phenothiazine antipsychotic used in the management of PHYCOSES, including SCHIZOPHRENIA. t 12 9 0 0 0 0 4 NA 2 0 InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3 CSC1=CC=C2SC3=CC=CC=C3N(CCC3CCCCN3C)C2=C1 20 5 KLBQZWRITKRQQV-UHFFFAOYSA-N OFP 2507 C19H15ClN2O4 370.79 2360 1.97 -4.56 90098-04-7 95.5 0 rebamipide " -INDIGO-08151712102D 26 28 0 0 0 0 0 0 0 0999 V2000 5.3860 -3.5538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3860 -2.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1005 -2.3163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6715 -2.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9571 -2.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2426 -2.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2426 -1.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5281 -1.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5281 -0.2538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8137 -1.4913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8137 -2.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0992 -2.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0992 -3.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8137 -3.9663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5281 -3.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5281 -2.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6715 -1.4913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3860 -1.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1005 -1.4913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3860 -0.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1005 0.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1005 0.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3860 1.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3860 2.2212 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6715 0.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6715 0.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 6 16 1 0 0 0 0 11 16 1 0 0 0 0 4 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 20 26 1 0 0 0 0 M END " Rebamipide is a mucosal protective agent and is postulated to increase gastric blood flow, prostaglandin biosynthesis and decrease free oxygen radicals. t 12 2 5 0 1 3 5 NA 6 3 InChI=1S/C19H15ClN2O4/c20-13-7-5-11(6-8-13)18(24)22-16(19(25)26)9-12-10-17(23)21-15-4-2-1-3-14(12)15/h1-8,10,16H,9H2,(H,21,23)(H,22,24)(H,25,26) OC(=O)C(CC1=CC(=O)NC2=CC=CC=C12)NC(=O)C1=CC=C(Cl)C=C1 21 ALLWOAVDORUJLA-UHFFFAOYSA-N 2508 C12H11ClN6O2S2 370.83 278 1.36 -3.59 27589-33-9 126.65 0 azosemide -semide " -INDIGO-08151712102D 23 25 0 0 0 0 0 0 0 0999 V2000 0.4033 -2.8373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1177 -3.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3112 -3.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8322 -2.8373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0256 -2.8373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3112 -4.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0983 -2.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4852 -3.3430 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7421 -3.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0256 -2.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0256 -4.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9294 -2.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1690 -2.8373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7421 -4.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6786 -1.5087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3419 -1.5087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0256 -5.3123 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4566 -4.4873 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4125 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5814 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1710 -4.0759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8680 -5.2018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0430 -5.2018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 12 13 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 18 21 1 0 0 0 0 18 22 2 0 0 0 0 18 23 2 0 0 0 0 19 20 2 0 0 0 0 M END " f 11 1 0 0 1 0 5 NA 8 3 InChI=1S/C12H11ClN6O2S2/c13-9-5-10(15-6-7-2-1-3-22-7)8(12-16-18-19-17-12)4-11(9)23(14,20)21/h1-5,15H,6H2,(H2,14,20,21)(H,16,17,18,19) NS(=O)(=O)C1=CC(C2=NN=NN2)=C(NCC2=CC=CS2)C=C1Cl 18 HMEDEBAJARCKCT-UHFFFAOYSA-N 2509 C22H27ClN2O 370.92 1607 4.48 -4.69 59729-31-6 23.55 0 lorcainide " -INDIGO-08151712102D 26 28 0 0 0 0 0 0 0 0999 V2000 0.3562 -4.0370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0748 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0748 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -6.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -5.2735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -6.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -0.7370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -6.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -6.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 M END " f 12 9 1 0 1 1 5 NA 3 0 InChI=1S/C22H27ClN2O/c1-17(2)24-14-12-21(13-15-24)25(20-10-8-19(23)9-11-20)22(26)16-18-6-4-3-5-7-18/h3-11,17,21H,12-16H2,1-2H3 CC(C)N1CCC(CC1)N(C(=O)CC1=CC=CC=C1)C1=CC=C(Cl)C=C1 18 XHOJAWVAWFHGHL-UHFFFAOYSA-N 2510 C16H23BrN2O3 371.275 2365 3.37 -3.47 80125-14-0 50.8 0 remoxipride -pride " -INDIGO-08151712102D 22 23 0 0 0 0 0 0 0 0999 V2000 0.3112 -2.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4033 -2.4791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3112 -1.2406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -2.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1177 -2.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 -2.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -3.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8322 -2.4791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7401 -1.2406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4545 -2.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3112 -3.7156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 -3.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4873 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1004 -3.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4545 -0.8291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1690 -2.0656 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.4545 -3.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4033 -3.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4873 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1690 -2.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9315 -3.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7728 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 8 5 1 6 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 2 0 0 0 0 11 18 1 0 0 0 0 12 17 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 M END " An antipsychotic agent that is specific for dopamine D2 receptors. It has been shown to be effective in the treatment of schizophrenia. f 6 9 1 0 1 1 6 NA 5 1 InChI=1S/C16H23BrN2O3/c1-4-19-9-5-6-11(19)10-18-16(20)14-13(21-2)8-7-12(17)15(14)22-3/h7-8,11H,4-6,9-10H2,1-3H3,(H,18,20)/t11-/m0/s1 CCN1CCC[C@H]1CNC(=O)C1=C(OC)C(Br)=CC=C1OC 12 GUJRSXAPGDDABA-NSHDSACASA-N 2512 C19H17NO7 371.345 1889 1.5 -3.91 69049-73-6 121.21 0 nedocromil 2 -cromil " -INDIGO-08151712102D 27 29 0 0 0 0 0 0 0 0999 V2000 0.0020 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 -1.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5744 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 18 2 0 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 20 24 1 0 0 0 0 20 25 2 0 0 0 0 23 26 1 0 0 0 0 23 27 2 0 0 0 0 M END " A pyranoquinolone derivative that inhibits activation of inflammatory cells which are associated with ASTHMA, including eosinophils, neutrophils, macrophages, mast cells, monocytes, and platelets. f 6 5 8 0 0 4 5 NA 8 2 InChI=1S/C19H17NO7/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26) CCCC1=C2N(CC)C(=CC(=O)C2=CC2=C1OC(=CC2=O)C(O)=O)C(O)=O 20 2 RQTOOFIXOKYGAN-UHFFFAOYSA-N OFP 5023 5230 151662-36-1 cerliponase alfa 1 -ase Cerliponase alfa is a purified human enzyme produced by recombinant DNA technology in a Chinese hamster ovary cell line. The active substance is a recombinant human tripeptidyl peptidase-1 (rhTPP1), a lysosomal exopeptidase. The primary activity of the mature enzyme is the cleavage of N-terminal tripeptides from a broad range of protein substrates. CLN2 disease is a neurodegenerative disease caused by deficiency of the lysosomal enzyme tripeptidyl peptidase-1 (TPP1), which catabolizes polypeptides in the CNS. Deficiency in TPP1 activity results in the accumulation of lysosomal storage materials normally metabolized by this enzyme in the central nervous system (CNS), leading to progressive decline in motor function. f NA 1 2513 C19H21N3O5 371.393 1511 3.92 -3.21 75695-93-1 103.55 0 isradipine 11 -dipine " -INDIGO-08151712102D 27 29 0 0 0 0 0 0 0 0999 V2000 1.0727 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -3.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -4.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0747 -4.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -5.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -3.7729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0747 -5.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -5.4229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -5.0093 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -4.1843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 6 4 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 13 15 1 0 0 0 0 14 18 1 0 0 0 0 14 19 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 22 2 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 21 25 1 0 0 0 0 21 26 2 0 0 0 0 22 27 1 0 0 0 0 23 25 2 0 0 0 0 26 27 1 0 0 0 0 M END " A potent antagonist of CALCIUM CHANNELS that is highly selective for VASCULAR SMOOTH MUSCLE. It is effective in the treatment of chronic stable angina pectoris, hypertension, and congestive cardiac failure. t 6 7 6 0 0 2 6 NA 8 1 InChI=1S/C19H21N3O5/c1-9(2)26-19(24)15-11(4)20-10(3)14(18(23)25-5)16(15)12-7-6-8-13-17(12)22-27-21-13/h6-9,16,20H,1-5H3 COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C 20 6 HMJIYCCIJYRONP-UHFFFAOYSA-N OFP 2514 C18H21N5O2S 371.46 185 3.88 -4.06 36590-19-9 76.36 0 amocarzine " -INDIGO-08151712102D 26 28 0 0 0 0 0 0 0 0999 V2000 2.1433 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -3.2119 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5743 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5743 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0011 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2887 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2887 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0032 -2.3869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 M CHG 2 24 1 26 -1 M END " f 12 5 1 0 0 1 4 NA 7 2 InChI=1S/C18H21N5O2S/c1-21-10-12-22(13-11-21)18(26)20-16-4-2-14(3-5-16)19-15-6-8-17(9-7-15)23(24)25/h2-9,19H,10-13H2,1H3,(H,20,26) CN1CCN(CC1)C(=S)NC1=CC=C(NC2=CC=C(C=C2)[N+]([O-])=O)C=C1 18 UFLRJROFPAGRPN-UHFFFAOYSA-N 2515 C26H29NO 371.524 2561 6.82 -5.56 10540-29-1 12.47 1 tamoxifen 25 " -INDIGO-08151712102D 28 30 0 0 0 0 0 0 0 0999 V2000 -0.6777 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0368 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3921 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6777 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1066 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3921 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6777 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6777 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3921 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1066 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1066 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7513 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4658 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4658 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7513 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0368 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3921 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3921 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6777 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0368 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0368 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8211 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1802 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8947 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6092 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3236 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0381 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3236 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 2 12 2 0 0 0 0 2 16 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 4 17 1 0 0 0 0 4 21 2 0 0 0 0 5 22 1 0 0 0 0 14 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 M END " One of the SELECTIVE ESTROGEN RECEPTOR MODULATORS with tissue-specific activities. Tamoxifen acts as an anti-estrogen (inhibiting agent) in the mammary tissue, but as an estrogen (stimulating agent) in cholesterol metabolism, bone density, and cell proliferation in the ENDOMETRIUM. f 18 6 2 0 0 0 8 NA 2 0 InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25- CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1 19 18 NKANXQFJJICGDU-QPLCGJKRSA-N OFP 2516 C15H21N3O2S3 371.53 243 2.08 -4.22 68377-92-4 88.24 0 arotinolol -olol " -INDIGO-08151712102D 23 24 0 0 0 0 0 0 0 0999 V2000 -4.2499 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9643 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2499 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5354 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8517 -1.4678 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2979 -2.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1986 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4668 -2.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3736 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7206 -2.4791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1075 -1.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0369 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2743 -1.2017 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6776 -2.3870 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3921 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1065 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8210 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1065 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5354 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2499 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9643 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2499 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9643 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 16 15 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 M END " t 7 7 1 0 0 1 8 NA 5 3 InChI=1S/C15H21N3O2S3/c1-15(2,3)17-6-9(19)7-21-14-18-10(8-22-14)11-4-5-12(23-11)13(16)20/h4-5,8-9,17,19H,6-7H2,1-3H3,(H2,16,20) CC(C)(C)NCC(O)CSC1=NC(=CS1)C1=CC=C(S1)C(N)=O 11 BHIAIPWSVYSKJS-UHFFFAOYSA-N 2517 C19H18ClN3O3 371.82 469 3.44 -4.31 36104-80-0 62.21 0 camazepam -azepam " -INDIGO-08151712102D 26 28 0 0 0 0 0 0 0 0999 V2000 0.3583 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7861 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0430 -3.5600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5006 -3.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5006 -4.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2150 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -3.2120 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2150 -5.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9295 -3.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9295 -4.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 8 4 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 17 22 1 0 0 0 0 18 23 2 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 22 26 2 0 0 0 0 23 26 1 0 0 0 0 M END " t 12 4 3 0 1 3 3 NA 6 0 InChI=1S/C19H18ClN3O3/c1-22(2)19(25)26-17-18(24)23(3)15-10-9-13(20)11-14(15)16(21-17)12-7-5-4-6-8-12/h4-11,17H,1-3H3 CN(C)C(=O)OC1N=C(C2=CC=CC=C2)C2=CC(Cl)=CC=C2N(C)C1=O 22 PXBVEXGRHZFEOF-UHFFFAOYSA-N 4949 5164 215647-85-1 peginterferon alfa-2b 11 A covalent conjugate of recombinant interferon alpha, subtype 2b, and polyethylene glycol (PEG), used as an antiviral and antineoplastic agent. The biological activity of this agent is derived from its interferon alpha-2b protein moiety. Interferons alfa bind to specific cell-surface receptors, leading to the transcription and translation of genes whose protein products mediate antiviral, antiproliferative, anticancer, and immune-modulating effects. The PEG moiety lowers the clearance of interferon alpha-2b, thereby extending the duration of its therapeutic effects, but may also reduce the interferon-mediated stimulation of an immune response f NA 2 2518 C13H10ClN3O4S2 371.81 1609 2.34 -3.93 70374-39-9 99.6 0 lornoxicam -icam " -INDIGO-08151712102D 23 25 0 0 0 0 0 0 0 0999 V2000 0.3583 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -3.2120 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -4.4485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -4.8620 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8762 -5.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1720 -5.4945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -3.2120 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 2 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 9 16 2 0 0 0 0 10 11 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 M END " f 9 1 3 0 1 1 2 NA 7 2 InChI=1S/C13H10ClN3O4S2/c1-17-10(13(19)16-9-4-2-3-5-15-9)11(18)12-7(23(17,20)21)6-8(14)22-12/h2-6,18H,1H3,(H,15,16,19) CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=C(Cl)S2)S1(=O)=O 20 WLHQHAUOOXYABV-UHFFFAOYSA-N 2519 C19H22ClN5O 371.87 2717 3.65 -3.11 19794-93-5 42.39 0 trazodone 180 " -INDIGO-08151712102D 26 29 0 0 0 0 0 0 0 0999 V2000 -2.8578 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0032 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0032 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5743 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5743 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -2.7985 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 24 26 1 0 0 0 0 M END " A serotonin uptake inhibitor that is used as an antidepressive agent. It has been shown to be effective in patients with major depressive disorders and other subsets of depressive disorders. It is generally more useful in depressive disorders associated with insomnia and anxiety. This drug does not aggravate psychotic symptoms in patients with schizophrenia or schizoaffective disorders. (From AMA Drug Evaluations Annual, 1994, p309) f 6 7 6 0 1 2 5 NA 6 0 InChI=1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2 ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1 21 113 PHLBKPHSAVXXEF-UHFFFAOYSA-N OFP 2520 C20H17FO4S 372.41 3219 3.11 -5.38 59973-80-7 71.44 0 exisulind " -INDIGO-08151712102D 26 28 0 0 0 0 0 0 0 0999 V2000 0.3030 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4115 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3030 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1259 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4115 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4135 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0174 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4135 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1259 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7319 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0174 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1259 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8424 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7319 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8424 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5569 -2.7985 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7319 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0154 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4443 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0154 -6.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4443 -6.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7319 -6.9235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7319 -7.7485 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0174 -8.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -8.4630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5569 -7.7485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 23 26 2 0 0 0 0 M END " inhibits K-ras-dependent cyclooxygenase-2; sulfated analog of indomethacin;; CP248 is an antineoplastic agent that fosters microtubule depolymerization f 12 3 5 0 1 1 4 NA 4 1 InChI=1S/C20H17FO4S/c1-12-17(9-13-3-6-15(7-4-13)26(2,24)25)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9- CC1=C(CC(O)=O)C2=CC(F)=CC=C2\C1=C/C1=CC=C(C=C1)S(C)(=O)=O 20 MVGSNCBCUWPVDA-MFOYZWKCSA-N 2521 C20H24N2O5 372.421 1658 2.46 -3.72 56290-94-9 114.04 0 medroxalol -alol " -INDIGO-08151712102D 27 29 0 0 0 0 0 0 0 0999 V2000 1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -3.6235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2888 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5764 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5764 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5764 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2908 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0033 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 24 27 1 0 0 0 0 M END " f 12 7 1 0 0 1 8 NA 7 4 InChI=1S/C20H24N2O5/c1-12(2-3-13-4-7-18-19(8-13)27-11-26-18)22-10-17(24)14-5-6-16(23)15(9-14)20(21)25/h4-9,12,17,22-24H,2-3,10-11H2,1H3,(H2,21,25) CC(CCC1=CC2=C(OCO2)C=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1 17 MPQWSYJGFLADEW-UHFFFAOYSA-N 2522 C21H20N6O 372.432 174 4.11 -4.53 3811-56-1 118.95 0 aminoquinuride -quine " -INDIGO-08151712102D 28 31 0 0 0 0 0 0 0 0999 V2000 -3.2080 -3.2223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2080 -2.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4960 -1.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9200 -1.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4960 -1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7840 -2.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9200 -1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2080 -0.7365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7840 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -1.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6340 -0.7386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -2.3937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -3.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -3.6315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0721 -3.6315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -3.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7840 -3.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -2.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4960 -3.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7840 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4960 -2.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2080 -3.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2080 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2080 -4.4581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9200 -3.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9200 -2.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6340 -1.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 22 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 24 27 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 M END " f 18 2 1 0 0 1 2 NA 7 4 InChI=1S/C21H20N6O/c1-11-7-17(22)15-9-13(3-5-19(15)24-11)26-21(28)27-14-4-6-20-16(10-14)18(23)8-12(2)25-20/h3-10H,1-2H3,(H2,22,24)(H2,23,25)(H2,26,27,28) CC1=NC2=CC=C(NC(=O)NC3=CC=C4N=C(C)C=C(N)C4=C3)C=C2C(N)=C1 25 HOUSDILKOJMENG-UHFFFAOYSA-N 2523 C22H28O5 372.461 2254 1.86 -3.02 599-33-7 94.83 0 prednylidene pred- " -INDIGO-08151712102D 30 33 0 0 0 0 0 0 0 0999 V2000 1.0686 -1.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -2.3890 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0686 -3.2222 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7810 -1.9735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3562 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.6378 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4935 -3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4955 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4935 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -2.3890 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3583 -3.2222 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3562 -4.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4955 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0666 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2079 -1.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.6378 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3583 -4.8846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2100 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -2.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -4.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7831 -3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7831 -4.8846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4955 -3.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4955 -4.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2100 -4.8805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -2.8128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -4.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -4.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 30 1 6 0 0 0 4 8 1 1 0 0 0 4 9 1 6 0 0 0 4 10 1 0 0 0 0 11 5 1 0 0 0 0 12 6 1 0 0 0 0 6 13 1 0 0 0 0 6 28 1 1 0 0 0 7 10 1 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 10 16 2 0 0 0 0 12 11 1 0 0 0 0 11 17 1 1 0 0 0 12 18 1 0 0 0 0 12 29 1 6 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 18 21 1 1 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 22 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 M END " f 0 14 8 0 0 2 2 NA 5 3 InChI=1S/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-20(13,2)19(15)17(25)10-21(16,3)22(12,27)18(26)11-23/h6-7,9,15-17,19,23,25,27H,1,4-5,8,10-11H2,2-3H3/t15-,16-,17-,19+,20-,21-,22-/m0/s1 C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC(=C)[C@]2(O)C(=O)CO 23 WSVOMANDJDYYEY-CWNVBEKCSA-N 2524 C22H28O5 372.461 1702 2.18 -3.72 1247-42-3 91.67 0 meprednisone -pred- " -INDIGO-08151712102D 30 33 0 0 0 0 0 0 0 0999 V2000 1.0686 -1.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -2.3890 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0686 -3.2222 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7810 -1.9735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3562 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.6378 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4935 -3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4955 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4935 -2.3890 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3583 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -3.2222 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3562 -4.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4955 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0666 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2079 -1.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.6378 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3583 -4.8846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2100 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -2.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -4.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7831 -3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7831 -4.8846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4955 -3.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4955 -4.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2100 -4.8805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -2.8128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -4.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -4.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 30 1 6 0 0 0 4 8 1 1 0 0 0 4 9 1 6 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 12 6 1 0 0 0 0 6 13 1 0 0 0 0 6 28 1 1 0 0 0 10 7 1 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 10 16 1 1 0 0 0 12 11 1 0 0 0 0 11 17 2 0 0 0 0 12 18 1 0 0 0 0 12 29 1 6 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 18 21 1 1 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 22 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 M END " f 0 15 7 0 0 3 2 NA 5 2 InChI=1S/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-20(13,2)19(15)17(25)10-21(16,3)22(12,27)18(26)11-23/h6-7,9,12,15-16,19,23,27H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,19+,20-,21-,22-/m0/s1 C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@]2(C)[C@@]1(O)C(=O)CO 23 PIDANAQULIKBQS-RNUIGHNZSA-N OFM 4222 (C8H7NaO3S)n 4487 25704-18-1 sodium polystyrene sulfonate 9 A potassium ion exchange resin composed of benzene-diethyl polymer with ethenyl-benzene, sulfonated, sodium salt. Administered as an oral suspension, sodium polystyrene sulfonate lowers serum potassium levels by exchanging its sodium ions for potassium ions. Acting primarily in the large intestine, this agent also exchanges its sodium ions for calcium and magnesium ions, resulting in a decrease in serum calcium and magnesium levels. f NA 9 2525 C23H32O4 372.505 821 3.98 -4.87 56-47-3 60.44 0 desoxycorticosterone acetate -cort- " -INDIGO-08151712102D 30 33 0 0 0 0 0 0 0 0999 V2000 0.3522 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 -3.2149 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3522 -4.0484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0669 -2.7993 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3604 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3604 -4.4641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7795 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7795 -3.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -3.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -4.0484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3604 -5.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3502 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -4.4641 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0730 -5.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -5.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2108 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -5.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 -4.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9255 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2108 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 -5.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9255 -5.7070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3604 -3.6388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 -4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 30 1 6 0 0 0 4 8 1 1 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 28 1 1 0 0 0 7 9 1 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 11 10 1 0 0 0 0 15 11 1 0 0 0 0 11 29 1 6 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 15 18 1 1 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 19 1 0 0 0 0 17 21 1 0 0 0 0 19 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 21 25 2 0 0 0 0 22 26 1 0 0 0 0 23 26 1 0 0 0 0 26 27 2 0 0 0 0 M END " The 21-acetate derivative of desoxycorticosterone. f 0 18 5 0 0 3 4 NA 4 0 InChI=1S/C23H32O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h12,17-20H,4-11,13H2,1-3H3/t17-,18-,19-,20+,22-,23-/m0/s1 CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 24 VPGRYOFKCNULNK-ACXQXYJUSA-N OFM 2526 C24H36O3 372.549 1862 6.72 -5.88 51022-71-0 46.53 1 nabilone 1 " -INDIGO-08151712102D 29 31 0 0 0 0 0 0 0 0999 V2000 -2.5016 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -4.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9325 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -5.4412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9325 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6470 -2.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6449 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.3869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.8619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 8 5 1 0 0 0 0 5 9 1 0 0 0 0 5 28 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 29 1 0 0 0 0 9 15 1 0 0 0 0 11 13 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 15 21 1 0 0 0 0 15 22 2 0 0 0 0 16 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 M END " cannabinol deriv; RN given refers to cpd without isomeric designation; structure t 6 17 1 0 0 1 6 NA 3 1 InChI=1S/C24H36O3/c1-6-7-8-9-12-23(2,3)16-13-20(26)22-18-15-17(25)10-11-19(18)24(4,5)27-21(22)14-16/h13-14,18-19,26H,6-12,15H2,1-5H3 CCCCCCC(C)(C)C1=CC(O)=C2C3CC(=O)CCC3C(C)(C)OC2=C1 16 1 GECBBEABIDMGGL-UHFFFAOYSA-N OFP 2527 C24H36O3 372.549 208 6.34 -5.78 3137-73-3 43.37 1 anagestone acetate -gest- " -INDIGO-08151712102D 30 33 0 0 0 0 0 0 0 0999 V2000 1.7815 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -1.9740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2108 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -2.7992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 -2.3897 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7795 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 -1.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 -3.2231 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3604 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7795 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3604 -3.6388 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0730 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -3.2231 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3604 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -3.6388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0730 -4.8859 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7856 -2.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -5.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -4.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3604 -2.8136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -4.0483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 -4.0483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 1 1 6 0 0 0 3 6 1 1 0 0 0 7 3 1 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 1 0 0 0 12 7 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 12 14 1 0 0 0 0 15 12 1 0 0 0 0 12 30 1 6 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 28 1 1 0 0 0 17 16 1 0 0 0 0 17 19 1 0 0 0 0 17 29 1 6 0 0 0 20 18 1 0 0 0 0 19 21 1 1 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 20 22 1 0 0 0 0 20 24 1 6 0 0 0 22 25 2 0 0 0 0 23 26 1 0 0 0 0 25 27 1 0 0 0 0 26 27 1 0 0 0 0 M END " f 0 20 4 0 0 2 3 NA 3 0 InChI=1S/C24H36O3/c1-15-14-18-20(22(4)11-7-6-8-19(15)22)9-12-23(5)21(18)10-13-24(23,16(2)25)27-17(3)26/h8,15,18,20-21H,6-7,9-14H2,1-5H3/t15-,18+,20-,21-,22-,23-,24-/m0/s1 C[C@H]1C[C@H]2[C@@H]3CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCCC=C12 23 KDLNOQQQEBKBQM-DICPTYMLSA-N 2528 C23H36N2O2 372.553 1171 3.01 -5.27 98319-26-7 58.2 0 finasteride 80 -steride " -INDIGO-08151712102D 31 34 0 0 0 0 0 0 0 0999 V2000 0.7101 -1.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7101 -2.3903 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7101 -3.2212 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4223 -1.9728 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0020 -1.9728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -3.6366 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1345 -3.2212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4223 -1.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1345 -2.3903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7142 -2.3903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7142 -3.2212 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0020 -4.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1365 -0.7367 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7081 -0.7367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4264 -3.6366 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7142 -4.8829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8508 -1.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4264 -2.8119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4264 -4.4675 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1406 -3.2212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5650 -0.7367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8508 -1.9728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5650 -1.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1406 -4.8829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8528 -3.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8528 -4.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5671 -4.8789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -2.8119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7142 -4.0459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7101 -4.0459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4264 -5.2922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 30 1 6 0 0 0 4 8 1 1 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 28 1 1 0 0 0 7 9 1 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 11 10 1 0 0 0 0 15 11 1 0 0 0 0 11 29 1 6 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 15 18 1 1 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 19 16 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 19 24 1 0 0 0 0 19 31 1 6 0 0 0 20 25 2 0 0 0 0 24 26 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 M END " An orally active 3-OXO-5-ALPHA-STEROID 4-DEHYDROGENASE inhibitor. It is used as a surgical alternative for treatment of benign PROSTATIC HYPERPLASIA. f 0 19 4 0 0 2 2 NA 4 2 InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1 CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C 23 79 DBEPLOCGEIEOCV-WSBQPABSSA-N OFP 2529 C19H17ClN2O4 372.81 2008 3.11 -4.82 27035-30-9 80.56 0 oxametacin -metacin " -INDIGO-08151712102D 26 28 0 0 0 0 0 0 0 0999 V2000 1.0727 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -5.2734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -4.0369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -2.7984 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -2.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4995 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 20 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 M END " f 14 3 2 0 1 2 4 NA 6 2 InChI=1S/C19H17ClN2O4/c1-11-15(10-18(23)21-25)16-9-14(26-2)7-8-17(16)22(11)19(24)12-3-5-13(20)6-4-12/h3-9,25H,10H2,1-2H3,(H,21,23) COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)NO 19 AJRNYCDWNITGHF-UHFFFAOYSA-N 2530 C19H17ClN2O4 372.81 1297 4.04 -4.04 3820-67-5 91.68 0 glafenine -fenine " -INDIGO-08151712102D 26 28 0 0 0 0 0 0 0 0999 V2000 0.7065 -3.2252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7065 -2.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4211 -3.6367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -1.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4191 -1.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4355 -4.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1276 -3.2108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7188 -2.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4191 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7208 -4.8736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1562 -4.8613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8504 -3.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7065 -0.7372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7188 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4314 -1.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0061 -4.4599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7208 -5.6988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8648 -4.4374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4314 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -4.8613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1460 -0.7392 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4293 -4.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1522 -4.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4293 -3.6224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8668 -4.4354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 9 16 1 0 0 0 0 10 14 2 0 0 0 0 11 17 1 0 0 0 0 11 18 2 0 0 0 0 12 19 2 0 0 0 0 13 19 1 0 0 0 0 15 20 1 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 20 22 1 0 0 0 0 23 21 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 M END " An anthranilic acid derivative with analgesic properties used for the relief of all types of pain. t 15 3 1 0 1 1 7 NA 6 3 InChI=1S/C19H17ClN2O4/c20-12-5-6-14-17(7-8-21-18(14)9-12)22-16-4-2-1-3-15(16)19(25)26-11-13(24)10-23/h1-9,13,23-24H,10-11H2,(H,21,22) OCC(O)COC(=O)C1=C(NC2=CC=NC3=CC(Cl)=CC=C23)C=CC=C1 19 GWOFUCIGLDBNKM-UHFFFAOYSA-N 2531 C21H15N3O4 373.368 3128 3.95 -4.04 201530-41-8 108.47 0 deferasirox 62 " -INDIGO-08151712102D 28 31 0 0 0 0 0 0 0 0999 V2000 0.0000 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -1.7224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -2.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -2.5070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -1.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7376 -1.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9091 -0.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6937 -0.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3068 -0.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1353 -1.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3507 -2.0195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1792 -2.8265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6119 -3.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4324 -3.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9173 -3.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5817 -4.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7613 -4.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2763 -3.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4559 -4.0144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 10 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 12 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 27 28 1 0 0 0 0 M END " A triazole and benzoate derivative that acts as a selective iron chelator. It is used in the management of chronic IRON OVERLOAD due to blood transfusion or non-transfusion dependent THALASSEMIA. f 20 0 1 0 0 1 4 NA 7 3 InChI=1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28) OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O 24 24 BOFQWVMAQOTZIW-UHFFFAOYSA-N OFP 4224 C4H6MgO4 142.393 4489 142-72-3 40.13 magnesium acetate 2 f NA 2 4223 FNa 40.991 4488 22554-99-0 sodium fluoride F-18 21 f NA 21 2533 C20H20FNO3S 373.44 4113 3.46 -5.2 150322-43-3 46.61 0 prasugrel 25 -grel " -INDIGO-08151712102D 27 30 0 0 0 0 0 0 0 0999 V2000 0.5945 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3089 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1200 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5945 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3089 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0234 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8345 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1200 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3089 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1200 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4389 -2.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5489 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8345 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0234 -2.3870 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3089 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1200 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5489 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2654 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5945 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9778 -4.4484 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9778 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6923 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4067 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1212 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4067 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1200 -2.7995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 2 0 0 0 0 11 12 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 18 1 0 0 0 0 16 20 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 1 27 1 0 0 0 0 M END " A piperazine derivative and PLATELET AGGREGATION INHIBITOR that is used to prevent THROMBOSIS in patients with ACUTE CORONARY SYNDROME; UNSTABLE ANGINA and MYOCARDIAL INFARCTION, as well as in those undergoing PERCUTANEOUS CORONARY INTERVENTIONS. t 10 8 2 0 1 2 6 NA 4 0 InChI=1S/C20H20FNO3S/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21/h2-5,10,13,19H,6-9,11H2,1H3 CC(=O)OC1=CC2=C(CCN(C2)C(C(=O)C2CC2)C2=C(F)C=CC=C2)S1 21 14 DTGLZDAWLRGWQN-UHFFFAOYSA-N OFP 2534 C19H27N5O3 373.457 429 2.2 -2.81 80755-51-7 93.81 0 bunazosin -azosin " -INDIGO-08151712102D 27 29 0 0 0 0 0 0 0 0999 V2000 -1.1938 -5.2647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1938 -4.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9064 -4.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4812 -4.0238 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9064 -3.1924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6190 -4.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4812 -3.1924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1938 -2.7767 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6190 -2.7767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3316 -4.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2334 -2.7788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3316 -3.1924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0463 -4.4354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4177 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7495 -3.4238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0463 -2.7788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7630 -4.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1611 -1.6157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5747 -3.4238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7630 -3.1924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9044 -1.9740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0907 -2.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6190 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3337 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6190 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0483 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7630 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 M END " f 8 10 1 0 0 1 5 NA 8 1 InChI=1S/C19H27N5O3/c1-4-6-17(25)23-7-5-8-24(10-9-23)19-21-14-12-16(27-3)15(26-2)11-13(14)18(20)22-19/h11-12H,4-10H2,1-3H3,(H2,20,21,22) CCCC(=O)N1CCCN(CC1)C1=NC2=CC(OC)=C(OC)C=C2C(N)=N1 17 RHLJLALHBZGAFM-UHFFFAOYSA-N 2535 C20H24ClN3O2 373.88 670 2.72 -4.28 55905-53-8 67.59 0 clebopride -pride " -INDIGO-08151712102D 26 28 0 0 0 0 0 0 0 0999 V2000 -1.4310 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -4.4485 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -3.6235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 18 1 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 M END " antidopaminergic; RN given refers to parent cpd; structure f 12 7 1 0 1 1 5 NA 5 2 InChI=1S/C20H24ClN3O2/c1-26-19-12-18(22)17(21)11-16(19)20(25)23-15-7-9-24(10-8-15)13-14-5-3-2-4-6-14/h2-6,11-12,15H,7-10,13,22H2,1H3,(H,23,25) COC1=C(C=C(Cl)C(N)=C1)C(=O)NC1CCN(CC2=CC=CC=C2)CC1 18 BVPWJMCABCPUQY-UHFFFAOYSA-N 2536 C20H24ClN3S 373.94 2274 4.58 -4.53 58-38-8 9.72 0 prochlorperazine 79 " -INDIGO-08151712102D 25 28 0 0 0 0 0 0 0 0999 V2000 -1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 9 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 17 23 1 0 0 0 0 5 24 1 0 0 0 0 24 25 1 0 0 0 0 2 25 1 0 0 0 0 M END " A phenothiazine antipsychotic used principally in the treatment of NAUSEA; VOMITING; and VERTIGO. It is more likely than CHLORPROMAZINE to cause EXTRAPYRAMIDAL DISORDERS. (From Martindale, The Extra Pharmacopoeia, 30th ed, p612) f 12 8 0 0 1 0 4 NA 3 0 InChI=1S/C20H24ClN3S/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24/h2-3,5-8,15H,4,9-14H2,1H3 CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1 20 66 WIKYUJGCLQQFNW-UHFFFAOYSA-N OFP 2537 C17H30N2O7 374.434 3846 -1.29 -0.84 88669-04-9 129.51 0 trospectomycin -mycin " -INDIGO-08151712102D 29 31 0 0 0 0 0 0 0 0999 V2000 -2.1433 -4.0369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8598 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -3.2119 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4309 -2.7984 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8598 -2.7984 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4309 -1.9734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7145 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8598 -1.9734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7145 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -1.5620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0020 -2.7984 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5743 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.9734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1433 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2887 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1433 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -3.6234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -1.1484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.1484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 1 0 0 0 4 3 1 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 4 7 1 0 0 0 0 4 27 1 1 0 0 0 5 8 1 1 0 0 0 9 5 1 0 0 0 0 6 10 1 0 0 0 0 11 6 1 0 0 0 0 6 28 1 6 0 0 0 12 7 1 0 0 0 0 11 9 1 0 0 0 0 9 13 1 1 0 0 0 14 10 1 0 0 0 0 11 15 1 6 0 0 0 14 12 1 0 0 0 0 12 16 1 1 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 14 29 1 1 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 22 19 1 0 0 0 0 22 21 1 0 0 0 0 22 23 1 6 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M END " active against Neisseria gonorrhoeae; RN refers to 2R-(2alpha,4abeta,5abeta,6beta,7beta,8beta,9beta,9alpha,9aalpha,10abeta)-(9CI)-isomer f 0 16 1 0 0 1 5 NA 9 5 InChI=1S/C17H30N2O7/c1-4-5-6-8-7-9(20)17(23)16(24-8)25-15-13(22)10(18-2)12(21)11(19-3)14(15)26-17/h8,10-16,18-19,21-23H,4-7H2,1-3H3/t8-,10-,11+,12+,13+,14-,15-,16+,17+/m1/s1 CCCC[C@@H]1CC(=O)[C@]2(O)O[C@@H]3[C@@H](NC)[C@@H](O)[C@@H](NC)[C@H](O)[C@H]3O[C@@H]2O1 15 KHAUBYTYGDOYRU-IRXASZMISA-N 2538 C22H30O5 374.477 1768 1.74 -3.54 83-43-2 94.83 0 methylprednisolone 73 -pred- " -INDIGO-08151712102D 30 33 0 0 0 0 0 0 0 0999 V2000 1.0686 -1.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -2.3891 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0686 -3.2223 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7810 -1.9735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3562 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.6378 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4935 -3.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4955 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4935 -2.3891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.3891 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3562 -3.2223 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3562 -4.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4955 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0666 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.9776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -3.6378 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3562 -4.8846 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2100 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -2.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -4.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 -3.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -5.7096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 -4.8846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4955 -3.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4955 -4.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2100 -4.8805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -2.8128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -4.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -4.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 30 1 6 0 0 0 4 8 1 1 0 0 0 4 9 1 6 0 0 0 4 10 1 0 0 0 0 11 5 1 0 0 0 0 12 6 1 0 0 0 0 6 13 1 0 0 0 0 6 28 1 1 0 0 0 7 10 1 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 12 11 1 0 0 0 0 11 16 1 1 0 0 0 12 17 1 0 0 0 0 12 29 1 6 0 0 0 18 13 1 0 0 0 0 14 19 1 0 0 0 0 17 20 1 1 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 21 1 0 0 0 0 18 23 1 6 0 0 0 21 24 2 0 0 0 0 22 25 2 0 0 0 0 24 26 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 M END " A PREDNISOLONE derivative with similar anti-inflammatory action. f 0 16 6 0 0 2 2 NA 5 3 InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1 C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12 22 52 VHRSUDSXCMQTMA-PJHHCJLFSA-N OFP 2539 C22H30O5 374.477 631 2.03 -4.23 94079-80-8 86.99 0 cicaprost -prost " -INDIGO-08151712102D 29 30 0 0 0 0 0 0 0 0999 V2000 -0.4401 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2651 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2743 -4.0369 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0901 -4.4484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7053 -4.0369 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2743 -3.2119 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8046 -4.8619 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0901 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7053 -3.2119 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1342 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4401 -2.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9908 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5190 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8046 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4197 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1342 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3440 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8486 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1690 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8486 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9940 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5631 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7084 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2775 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9920 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7064 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9920 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7053 -4.8619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7053 -2.3870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 4 2 1 0 0 0 0 3 1 1 1 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 7 4 1 0 0 0 0 4 8 1 6 0 0 0 9 5 1 0 0 0 0 5 10 1 0 0 0 0 5 28 1 1 0 0 0 6 11 1 6 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 1 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 9 29 1 1 0 0 0 10 16 1 0 0 0 0 13 17 1 0 0 0 0 15 16 1 0 0 0 0 16 18 2 0 0 0 0 17 19 3 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 M END " f 0 15 3 4 0 1 10 NA 5 3 InChI=1S/C22H30O5/c1-3-4-5-6-15(2)20(23)8-7-18-19-12-16(9-10-27-14-22(25)26)11-17(19)13-21(18)24/h9,15,17-21,23-24H,3,6,10-14H2,1-2H3,(H,25,26)/b16-9+/t15-,17-,18+,19-,20+,21+/m0/s1 CCC#CC[C@H](C)[C@H](O)C#C[C@H]1[C@H](O)C[C@@H]2C\C(C[C@H]12)=C/COCC(O)=O 13 ARUGKOZUKWAXDS-SEWALLKFSA-N 4226 C12H22FeO14 446.139 4491 299-29-6 265.04 ferrous gluconate 8 iron important in this cpd; RN given refers to ferrous cpd f NA 8 4227 C8H14CaO10 310.268 4492 70753-61-6 100.82 calcium threonate f NA 2540 C23H34O4 374.521 33 4.04 -4.53 566-78-9 63.6 0 artisone acetate " -INDIGO-08151712102D 30 33 0 0 0 0 0 0 0 0999 V2000 0.3543 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -3.2149 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3543 -4.0483 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0669 -2.7992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3584 -2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -4.4640 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7795 -4.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7795 -3.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -3.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -4.0483 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3584 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7836 -4.4640 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0710 -5.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7836 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7836 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -4.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2108 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -5.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 -4.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9255 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2108 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 -5.2954 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9255 -5.7070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -3.6388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 30 1 6 0 0 0 4 8 1 1 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 28 1 1 0 0 0 7 9 1 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 11 10 1 0 0 0 0 15 11 1 0 0 0 0 11 29 1 6 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 15 18 1 1 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 19 2 0 0 0 0 17 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 21 25 2 0 0 0 0 26 22 1 0 0 0 0 26 23 1 0 0 0 0 26 27 1 1 0 0 0 M END " f 0 19 4 0 0 2 4 NA 4 1 InChI=1S/C23H34O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h4,16-20,25H,5-13H2,1-3H3/t16-,17-,18-,19-,20+,22-,23-/m0/s1 CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 22 MDJRZSNPHZEMJH-MTMZYOSNSA-N 2541 C24H29ClO4 416.94 766 3.96 -5.44 427-51-0 60.44 0 cyproterone acetate -terone " -INDIGO-08151712102D 32 36 0 0 0 0 0 0 0 0999 V2000 -0.7117 -2.8101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7117 -3.6344 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4255 -3.2171 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -3.2171 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7117 -4.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1373 -3.6344 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1373 -2.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7117 -3.6344 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -2.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.8799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4255 -4.8799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1373 -4.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4235 -3.2171 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7117 -4.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7117 -1.9716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.7041 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8511 -4.8758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4235 -2.3868 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8470 -3.2171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4235 -1.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1352 -1.9716 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8470 -2.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1352 -1.1474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8490 -1.5605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8490 -0.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4214 -0.7363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7117 -2.8101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4235 -4.0414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5635 -1.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2779 -1.5605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5635 -2.7980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 6 0 0 0 8 4 1 0 0 0 0 4 9 1 0 0 0 0 4 27 1 6 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 7 1 6 0 0 0 6 12 1 0 0 0 0 13 8 1 0 0 0 0 8 14 1 0 0 0 0 8 28 1 1 0 0 0 9 15 1 0 0 0 0 10 14 2 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 13 29 1 6 0 0 0 18 15 1 0 0 0 0 18 20 1 1 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 1 0 0 0 21 24 1 6 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 24 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 M END " An agent with anti-androgen and progestational properties. It shows competitive binding with dihydrotestosterone at androgen receptor sites. f 0 17 7 0 1 3 3 NA 4 0 InChI=1S/C24H29ClO4/c1-12(26)24(29-13(2)27)8-6-16-14-10-20(25)19-11-21(28)15-9-18(15)23(19,4)17(14)5-7-22(16,24)3/h10-11,14-18H,5-9H2,1-4H3/t14-,15+,16-,17-,18-,22-,23-,24-/m0/s1 CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@]12C)C(C)=O 26 UWFYSQMTEOIJJG-FDTZYFLXSA-N 2542 C21H27ClN2O2 374.91 1400 4 -3.61 68-88-2 35.94 0 hydroxyzine 193 -yzine " -INDIGO-08151712102D 26 28 0 0 0 0 0 0 0 0999 V2000 -1.7872 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5037 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5037 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -4.8620 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -4.8620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M END " A histamine H1 receptor antagonist that is effective in the treatment of chronic urticaria, dermatitis, and histamine-mediated pruritus. Unlike its major metabolite CETIRIZINE, it does cause drowsiness. It is also effective as an antiemetic, for relief of anxiety and tension, and as a sedative. t 12 9 0 0 1 0 8 NA 4 1 InChI=1S/C21H27ClN2O2/c22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25/h1-9,21,25H,10-17H2 OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1 16 149 ZQDWXGKKHFNSQK-UHFFFAOYSA-N OFP 2543 C17H21N5O5 375.385 2619 -0.67 -2.01 13460-98-5 131.16 0 theodrenaline -fylline " -INDIGO-08151712102D 27 29 0 0 0 0 0 0 0 0999 V2000 0.1324 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5817 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8464 -2.7968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2957 -3.2101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2745 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8464 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0097 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2745 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9885 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5584 -1.5610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7237 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9885 -1.5610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9885 -4.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7046 -2.7968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7237 -4.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4378 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9885 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7046 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4186 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4378 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1538 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4186 -1.5610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1538 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8658 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1538 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8658 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5819 -1.5610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 11 7 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 18 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 M END " t 9 6 2 0 0 2 6 NA 10 4 InChI=1S/C17H21N5O5/c1-20-15-14(16(26)21(2)17(20)27)22(9-19-15)6-5-18-8-13(25)10-3-4-11(23)12(24)7-10/h3-4,7,9,13,18,23-25H,5-6,8H2,1-2H3 CN1C2=C(N(CCNCC(O)C3=CC(O)=C(O)C=C3)C=N2)C(=O)N(C)C1=O 18 WMCMJIGLYZDKRN-UHFFFAOYSA-N 2544 C19H22FN3O4 375.4 1280 -0.01 -2.77 112811-59-3 82.11 0 gatifloxacin 9 -floxacin " -INDIGO-08151712102D 27 30 0 0 0 0 0 0 0 0999 V2000 0.0021 -1.4498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -1.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -2.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7147 -2.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7106 -2.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4273 -2.2750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7147 -3.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7106 -3.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -2.2791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -2.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4273 -1.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4273 -3.9378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -3.9378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -3.9358 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1399 -2.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -1.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -3.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0116 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8430 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4273 -4.7630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -2.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1399 -1.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8546 -3.9358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5713 -2.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -1.4539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5692 -3.5221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8546 -4.7610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 2 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 2 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 17 1 0 0 0 0 12 20 2 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 23 27 2 0 0 0 0 M END " A fluoroquinolone antibacterial agent and DNA TOPOISOMERASE II inhibitor that is used as an ophthalmic solution for the treatment of BACTERIAL CONJUNCTIVITIS. f 6 9 4 0 1 2 4 NA 7 2 InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26) COC1=C2N(C=C(C(O)=O)C(=O)C2=CC(F)=C1N1CCNC(C)C1)C1CC1 20 9 XUBOMFCQGDBHNK-UHFFFAOYSA-N OFP 2545 C16H17N5O4S 375.4 273 2.6 -2.79 17243-38-8 116.14 0 azidocillin -cillin " -INDIGO-08151712102D 27 29 0 0 0 0 0 0 0 0999 V2000 3.2632 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9776 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2632 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5466 -3.2120 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1321 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5466 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1321 -2.3870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3071 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8404 -1.9735 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3071 -2.3870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2743 -3.7954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4074 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1218 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8363 -1.9735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1218 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8363 -1.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5508 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5508 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2632 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5508 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2652 -1.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9797 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2632 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9797 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1321 -1.5620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7602 -1.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3716 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 1 1 6 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 7 5 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 9 1 0 0 0 0 10 7 1 0 0 0 0 7 25 1 6 0 0 0 10 8 1 0 0 0 0 8 11 2 0 0 0 0 10 12 1 1 0 0 0 12 13 1 0 0 0 0 14 13 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 1 0 0 0 14 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 M CHG 2 18 1 21 -1 M END " antibiotic similir to ampicillin; minor descriptor (75-86); on line & INDEX MEDICUS search PENICILLIN G/AA (75-86); RN given refers to (2S-(2alpha,5alpha,6beta(S*))-isomer) f 6 7 3 0 0 3 5 NA 9 2 InChI=1S/C16H17N5O4S/c1-16(2)11(15(24)25)21-13(23)10(14(21)26-16)18-12(22)9(19-20-17)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,22)(H,24,25)/t9-,10-,11+,14-/m1/s1 CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N=[N+]=[N-])C3=CC=CC=C3)C(=O)N2[C@H]1C(O)=O 20 ODFHGIPNGIAMDK-NJBDSQKTSA-N 2546 C21H30FN3O2 375.488 2181 2.24 -3.31 1893-33-0 66.64 0 pipamperone -perone " -INDIGO-08151712102D 27 29 0 0 0 0 0 0 0 0999 V2000 -2.5001 -4.8755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2142 -5.2867 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7841 -5.2867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7841 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2142 -3.6213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7841 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9261 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2142 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -2.3856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6422 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9261 -4.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6422 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -3.2101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2162 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2162 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9282 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9282 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6422 -0.7365 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 M END " f 6 13 2 0 1 2 7 NA 5 1 InChI=1S/C21H30FN3O2/c22-18-8-6-17(7-9-18)19(26)5-4-12-24-15-10-21(11-16-24,20(23)27)25-13-2-1-3-14-25/h6-9H,1-5,10-16H2,(H2,23,27) NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1 16 AXKPFOAXAHJUAG-UHFFFAOYSA-N 2547 C20H25NO2S2 375.55 2648 2.77 -4.25 115103-54-3 40.54 0 tiagabine 20 -gab- " -INDIGO-08151712102D 25 27 0 0 0 0 0 0 0 0999 V2000 1.8330 -2.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1182 -2.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5477 -2.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8330 -3.4222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4035 -2.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8160 -1.4131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2010 -2.6890 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4863 -3.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1489 -3.9281 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3113 -2.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3409 -0.7373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6475 -1.4131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8850 -2.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2809 -3.7007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2200 -4.7002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3885 -4.7002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0260 -2.5969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7408 -2.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0260 -3.4222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4555 -2.5969 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7408 -3.8359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1703 -2.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4555 -3.4222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8850 -2.5969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1703 -1.3599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 12 13 2 0 0 0 0 15 16 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 20 18 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 1 0 0 0 20 23 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 M END " The precise mechanism by which tiagabine exerts its antiseizure effect is unknown, although it is believed to be related to its ability to block GABA uptake into presynaptic neurons, permitting more GABA to be available for receptor binding on the surfaces of post-synaptic cells. f 8 9 3 0 0 1 6 NA 3 1 InChI=1S/C20H25NO2S2/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23)/t16-/m1/s1 CC1=C(SC=C1)C(=CCCN1CCC[C@H](C1)C(O)=O)C1=C(C)C=CS1 16 7 PBJUNZJWGZTSKL-MRXNPFEDSA-N OFP 2563 C23H27N3O2 377.488 1840 1.77 -3.13 6536-18-1 36.02 0 morazone -azone " -INDIGO-08151712102D 28 31 0 0 0 0 0 0 0 0999 V2000 -4.3313 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0457 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0457 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3313 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6168 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6168 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9023 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8161 -3.7080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0091 -3.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5966 -3.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1486 -2.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4291 -4.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6736 -4.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7761 -3.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4406 -2.3251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3799 -2.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7154 -1.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2305 -0.8177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5899 -0.9040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9255 -1.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5359 -1.3989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0209 -2.0664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8414 -1.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1769 -1.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6920 -0.5590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8715 -0.6452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9771 -1.7450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8648 -2.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 17 21 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 21 22 1 0 0 0 0 21 26 2 0 0 0 0 11 27 2 0 0 0 0 16 28 1 0 0 0 0 M END " f 12 8 3 0 0 1 4 NA 5 0 InChI=1S/C23H27N3O2/c1-17-21(23(27)26(24(17)3)20-12-8-5-9-13-20)16-25-14-15-28-22(18(25)2)19-10-6-4-7-11-19/h4-13,18,22H,14-16H2,1-3H3 CC1C(OCCN1CC1=C(C)N(C)N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1 22 OOGNFQMTGRZRAB-UHFFFAOYSA-N 2548 C21H23ClFNO2 375.87 1353 3.85 -4.93 52-86-8 40.54 0 haloperidol 120 -peridol " -INDIGO-08151712102D 26 28 0 0 0 0 0 0 0 0999 V2000 -2.1454 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0032 -4.8620 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -0.7370 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M END " A phenyl-piperidinyl-butyrophenone that is used primarily to treat SCHIZOPHRENIA and other PSYCHOSES. It is also used in schizoaffective disorder, DELUSIONAL DISORDERS, ballism, and TOURETTE SYNDROME (a drug of choice) and occasionally as adjunctive therapy in INTELLECTUAL DISABILITY and the chorea of HUNTINGTON DISEASE. It is a potent antiemetic and is used in the treatment of intractable HICCUPS. (From AMA Drug Evaluations Annual, 1994, p279) f 12 8 1 0 2 1 6 NA 3 1 InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2 OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1 17 69 LNEPOXFFQSENCJ-UHFFFAOYSA-N OFP 2549 C14H20Br2N2 376.136 402 4.88 -5.02 3572-43-8 29.26 0 bromhexine -exine " -INDIGO-08151712102D 18 19 0 0 0 0 0 0 0 0999 V2000 0.3603 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3603 -4.2048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 -4.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0748 -4.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0666 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0748 -5.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7912 -4.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0666 -4.0370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7831 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0666 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7912 -5.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5037 -4.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5037 -3.1997 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.7831 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0666 -0.7370 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.5037 -5.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 2 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 18 1 0 0 0 0 M END " A mucolytic agent used in the treatment of respiratory disorders associated with viscid or excessive mucus. (From Martindale, The Extra Pharmacopoeia, 30th ed, p744) f 6 8 0 0 2 0 3 NA 2 1 InChI=1S/C14H20Br2N2/c1-18(12-5-3-2-4-6-12)9-10-7-11(15)8-13(16)14(10)17/h7-8,12H,2-6,9,17H2,1H3 CN(CC1=C(N)C(Br)=CC(Br)=C1)C1CCCCC1 10 OJGDCBLYJGHCIH-UHFFFAOYSA-N 2550 C17H20N4O6 376.369 2834 -0.73 -2.76 83-88-5 155.05 0 riboflavin 131 " -INDIGO-08151712102D 27 29 0 0 0 0 0 0 0 0999 V2000 0.0000 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7063 -4.4608 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7063 -5.2858 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4207 -4.0472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4207 -5.6973 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0082 -5.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1352 -5.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4207 -6.5223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8476 -5.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 4 2 1 0 0 0 0 2 5 1 1 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 8 4 1 0 0 0 0 4 9 1 6 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 8 15 1 6 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 2 0 0 0 0 12 16 2 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 17 22 2 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 20 25 1 0 0 0 0 20 26 2 0 0 0 0 22 27 1 0 0 0 0 M END " Nutritional factor found in milk, eggs, malted barley, liver, kidney, heart, and leafy vegetables. The richest natural source is yeast. It occurs in the free form only in the retina of the eye, in whey, and in urine; its principal forms in tissues and cells are as FLAVIN MONONUCLEOTIDE and FLAVIN-ADENINE DINUCLEOTIDE. f 6 7 4 0 0 4 5 NA 10 5 InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1 CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)CO)C1=NC(=O)NC(=O)C1=N2 18 129 AUNGANRZJHBGPY-SCRDCRAPSA-N OFP 2551 C21H20N4O3 376.416 2161 1.1 -4.35 32828-81-2 93.21 0 picotamide " -INDIGO-08151712102D 28 30 0 0 0 0 0 0 0 0999 V2000 1.4269 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8558 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2908 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2908 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0032 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0032 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 13 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 18 21 2 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 28 2 0 0 0 0 M END " Picotamide is an antiplatelet drug with dual mechanism of action it inhibits thromboxane A2 synthase and antagonizes the pharmacological responses mediated by thromboxane A2 receptor. f 16 3 2 0 0 2 7 NA 7 2 InChI=1S/C21H20N4O3/c1-28-19-7-6-17(20(26)24-13-15-4-2-8-22-11-15)10-18(19)21(27)25-14-16-5-3-9-23-12-16/h2-12H,13-14H2,1H3,(H,24,26)(H,25,27) COC1=C(C=C(C=C1)C(=O)NCC1=CN=CC=C1)C(=O)NCC1=CN=CC=C1 22 KYWCWBXGRWWINE-UHFFFAOYSA-N 2558 C18H40N4O4 376.541 3458 -6.01 -5.8 306-41-2 76.66 0 hexcarbacholine " -INDIGO-08151712102D 26 25 0 0 0 0 0 0 0 0999 V2000 5.3628 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0778 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6479 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7927 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0778 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7927 -2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9330 -1.5630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -1.5630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -2.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7883 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9330 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6479 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3628 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0778 -1.5630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7927 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0778 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7927 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 M CHG 2 2 1 23 1 M END " f 0 16 2 0 0 2 15 NA 8 2 InChI=1S/C18H38N4O4/c1-21(2,3)13-15-25-17(23)19-11-9-7-8-10-12-20-18(24)26-16-14-22(4,5)6/h7-16H2,1-6H3/p+2 C[N+](C)(C)CCOC(=O)NCCCCCCNC(=O)OCC[N+](C)(C)C 6 MBWXZXUOKTXXBU-UHFFFAOYSA-P 2552 C20H28N2O5 376.453 2363 1.96 -2.8 132875-61-7 76.15 0 remifentanil 4 -fentanil " -INDIGO-08151712102D 27 28 0 0 0 0 0 0 0 0999 V2000 -3.2705 0.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9850 0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9850 -0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2705 -0.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5561 -0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5561 0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8416 -0.8839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1271 -0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8416 -1.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1271 -2.1214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5561 -2.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2705 -1.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3018 -0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4126 -0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1271 -1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4127 -1.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3018 -1.2964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1271 0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4127 0.7661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8416 0.7661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4127 1.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0163 -1.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7308 -1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4452 -1.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1597 -1.2964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4452 -2.5339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8742 -1.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 14 8 1 0 0 0 0 8 15 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 8 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 17 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 1 0 0 0 0 M END " Remifentanil is a mu-opioid agonist with rapid onset and peak effect, and short duration of action. f 6 11 3 0 0 3 9 NA 7 0 InChI=1S/C20H28N2O5/c1-4-17(23)22(16-8-6-5-7-9-16)20(19(25)27-3)11-14-21(15-12-20)13-10-18(24)26-2/h5-9H,4,10-15H2,1-3H3 CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC 16 3 ZTVQQQVZCWLTDF-UHFFFAOYSA-N OFP 2553 C20H28N2O5 376.453 1005 0.67 -3.25 75847-73-3 95.94 0 enalapril 165 -pril " -INDIGO-08151712102D 27 28 0 0 0 0 0 0 0 0999 V2000 1.8261 -2.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1116 -1.9980 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5385 -1.9980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8261 -3.2345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3890 -2.3972 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1116 -1.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4791 -3.7402 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1423 -3.7402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3235 -1.9857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1936 -3.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2109 -4.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3798 -4.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0461 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3235 -1.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9080 -3.7402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1936 -2.5037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7606 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0379 -0.7472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3910 -0.7472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4812 -2.3747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7606 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4812 -3.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1977 -1.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4730 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1977 -3.6112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9101 -2.3747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9101 -3.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 1 0 0 0 7 4 1 0 0 0 0 4 8 1 0 0 0 0 9 5 1 1 0 0 0 7 10 1 6 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 11 12 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 23 26 2 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 M END " Enalapril, after hydrolysis to enalaprilat, inhibits angiotensin-converting enzyme (ACE) in human subjects and animals. ACE is a peptidyl dipeptidase that catalyzes the conversion of angiotensin I to the vasoconstrictor substance, angiotensin II. Angiotensin II also stimulates aldosterone secretion by the adrenal cortex. Inhibition of ACE results in decreased plasma angiotensin II, which leads to decreased vasopressor activity and to decreased aldosterone secretion. f 6 11 3 0 0 3 10 NA 7 2 InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/t14-,16-,17-/m0/s1 CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O 15 92 GBXSMTUPTTWBMN-XIRDDKMYSA-N OFP 2554 C22H29FO4 376.468 1208 2.11 -4.36 426-13-1 74.6 0 fluorometholone 5 -olone " -INDIGO-08151712102D 29 32 0 0 0 0 0 0 0 0999 V2000 0.0000 -4.0472 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2222 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7124 -3.6378 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7124 -3.6378 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -2.3890 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4248 -3.2222 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7124 -4.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -2.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -4.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.9776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -2.3890 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8496 -3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.8845 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4269 -4.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -3.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -1.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -1.9735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8496 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.7095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -4.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8537 -4.8804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -2.8128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -4.0472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 28 1 1 0 0 0 4 8 1 1 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 1 0 0 0 5 12 1 0 0 0 0 13 6 1 0 0 0 0 6 14 1 0 0 0 0 6 29 1 6 0 0 0 15 7 1 0 0 0 0 15 9 1 0 0 0 0 9 16 2 0 0 0 0 10 17 2 0 0 0 0 13 12 1 0 0 0 0 13 18 1 1 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 6 0 0 0 16 22 1 0 0 0 0 17 22 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 1 0 0 0 19 24 1 6 0 0 0 22 25 2 0 0 0 0 23 26 1 0 0 0 0 23 27 2 0 0 0 0 M END " A glucocorticoid employed, usually as eye drops, in the treatment of allergic and inflammatory conditions of the eye. It has also been used topically in the treatment of various skin disorders. (From Martindale, The Extra Pharmacopoeia, 30th ed, p732) f 0 16 6 0 1 2 1 NA 4 2 InChI=1S/C22H29FO4/c1-12-9-17-15-6-8-21(27,13(2)24)20(15,4)11-18(26)22(17,23)19(3)7-5-14(25)10-16(12)19/h5,7,10,12,15,17-18,26-27H,6,8-9,11H2,1-4H3/t12-,15-,17-,18-,19-,20-,21-,22-/m0/s1 C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(C)=O)[C@@]3(C)C[C@H](O)[C@]2(F)[C@@]2(C)C=CC(=O)C=C12 22 5 FAOZLTXFLGPHNG-KNAQIMQKSA-N OFP 2555 C22H29FO4 376.468 1206 2.61 -4.05 152-97-6 74.6 0 fluocortolone -olone " -INDIGO-08151712102D 30 33 0 0 0 0 0 0 0 0999 V2000 1.0686 -1.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -2.3890 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0686 -3.2223 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7810 -1.9735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3562 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.6378 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4935 -3.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4935 -2.3890 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3583 -2.3890 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3583 -3.2223 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3562 -4.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4955 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0666 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2079 -1.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.6378 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3583 -4.8846 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2100 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -2.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -4.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7831 -3.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -5.7096 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7831 -4.8846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4955 -3.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4955 -4.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2100 -4.8805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -2.8128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -4.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -4.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 30 1 6 0 0 0 4 8 1 1 0 0 0 4 9 1 0 0 0 0 10 5 1 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 28 1 1 0 0 0 9 7 1 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 6 0 0 0 11 10 1 0 0 0 0 10 16 1 1 0 0 0 11 17 1 0 0 0 0 11 29 1 6 0 0 0 18 12 1 0 0 0 0 13 19 1 0 0 0 0 17 20 1 1 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 21 1 0 0 0 0 18 23 1 6 0 0 0 21 24 2 0 0 0 0 22 25 2 0 0 0 0 24 26 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 M END " A glucocorticoid with anti-inflammatory activity used topically for various skin disorders. f 0 16 6 0 1 2 2 NA 4 2 InChI=1S/C22H29FO4/c1-11-6-14-13-8-16(23)15-7-12(25)4-5-21(15,2)20(13)17(26)9-22(14,3)19(11)18(27)10-24/h4-5,7,11,13-14,16-17,19-20,24,26H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19-,20-,21+,22+/m1/s1 C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO 22 GAKMQHDJQHZUTJ-ULHLPKEOSA-N 2556 C22H29FO4 376.468 819 2.41 -4.08 382-67-2 74.6 0 desoximetasone 55 -metasone " -INDIGO-08151712102D 29 32 0 0 0 0 0 0 0 0999 V2000 -0.3563 -4.0483 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -3.2231 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3563 -3.6388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0689 -3.6388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3563 -2.3897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0689 -3.2231 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3563 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 -2.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7815 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -1.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -2.3897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4941 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -4.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7815 -4.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -1.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -1.9740 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4941 -2.3897 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4962 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2088 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 -4.8818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2108 -1.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 -2.8136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -4.0483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 28 1 1 0 0 0 4 8 1 1 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 1 0 0 0 5 12 1 0 0 0 0 13 6 1 0 0 0 0 6 14 1 0 0 0 0 6 29 1 6 0 0 0 7 15 1 0 0 0 0 9 15 1 0 0 0 0 9 16 2 0 0 0 0 10 17 2 0 0 0 0 13 12 1 0 0 0 0 13 18 1 1 0 0 0 13 19 1 0 0 0 0 20 14 1 0 0 0 0 16 21 1 0 0 0 0 17 21 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 1 0 0 0 20 23 1 6 0 0 0 21 24 2 0 0 0 0 22 25 1 0 0 0 0 22 26 2 0 0 0 0 25 27 1 0 0 0 0 M END " A topical anti-inflammatory glucocorticoid used in DERMATOSES, skin allergies, PSORIASIS, etc. f 0 16 6 0 1 2 2 NA 4 2 InChI=1S/C22H29FO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-21(13,3)22(15,23)18(27)10-20(16,2)19(12)17(26)11-24/h6-7,9,12,15-16,18-19,24,27H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,18+,19-,20+,21+,22+/m1/s1 C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO 22 51 VWVSBHGCDBMOOT-IIEHVVJPSA-N OFP 2557 C25H28O3 376.496 1058 5.93 -6.3 50-50-0 46.53 1 estradiol benzoate estr- " -INDIGO-08151712102D 31 35 0 0 0 0 0 0 0 0999 V2000 2.8557 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8557 -1.9775 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8557 -2.8087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1433 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5682 -1.5620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1433 -3.2242 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2805 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5682 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2805 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -2.8087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1433 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -3.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -4.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 -4.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7083 -3.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7083 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4228 -4.4689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 -3.2304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8517 -4.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5640 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8517 -5.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2805 -4.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5640 -5.7053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2805 -5.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -2.3992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -3.6336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8557 -3.6336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 31 1 6 0 0 0 4 8 1 0 0 0 0 5 9 1 1 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 29 1 1 0 0 0 7 10 1 0 0 0 0 11 8 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 6 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 M END " The 17-beta-isomer of estradiol, an aromatized C18 steroid with hydroxyl group at 3-beta- and 17-beta-position. Estradiol-17-beta is the most potent form of mammalian estrogenic steroids f 12 12 1 0 0 1 3 NA 3 1 InChI=1S/C25H28O3/c1-25-14-13-20-19-10-8-18(28-24(27)16-5-3-2-4-6-16)15-17(19)7-9-21(20)22(25)11-12-23(25)26/h2-6,8,10,15,20-23,26H,7,9,11-14H2,1H3/t20-,21-,22+,23+,25+/m1/s1 C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(OC(=O)C3=CC=CC=C3)=C4)[C@@H]1CC[C@@H]2O 28 UYIFTLBWAOGQBI-BZDYCCQFSA-N OFP 2559 C20H36N6O 376.549 3315 4.87 -4.32 135-43-3 133.03 1 lauroguadine " -INDIGO-08151712102D 27 27 0 0 0 0 0 0 0 0999 V2000 -3.5722 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2862 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2862 -0.7365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0002 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8581 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2862 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1441 -2.7968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8581 -4.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2862 -4.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4301 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0002 -4.4458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7161 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7143 -4.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7143 -3.2101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4283 -4.4458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4260 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1400 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8541 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5681 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2821 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9982 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7122 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4262 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 M END " f 6 12 2 0 0 2 14 NA 7 6 InChI=1S/C20H36N6O/c1-2-3-4-5-6-7-8-9-10-11-14-27-18-13-12-16(25-19(21)22)15-17(18)26-20(23)24/h12-13,15H,2-11,14H2,1H3,(H4,21,22,25)(H4,23,24,26) CCCCCCCCCCCCOC1=C(NC(N)=N)C=C(NC(N)=N)C=C1 10 QMMMGQKKOKYDMN-UHFFFAOYSA-N 2560 C19H18ClFN2O3 376.81 1224 3.25 -2.71 27060-91-9 53.01 0 flutazolam -azepam " -INDIGO-08151712102D 26 29 0 0 0 0 0 0 0 0999 V2000 0.4790 -5.1408 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2416 -4.7416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2416 -3.9186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9560 -5.1551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.3659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9560 -3.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6705 -4.7436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -2.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -2.9523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -4.1868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6705 -3.9166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -2.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.3659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -2.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.3618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.1868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3132 -1.3658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1403 -1.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4013 -0.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.3659 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6029 -0.6820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1157 -1.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8302 -0.9543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 2 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 25 26 1 0 0 0 0 M END " t 12 6 1 0 2 1 3 NA 5 1 InChI=1S/C19H18ClFN2O3/c20-13-5-6-17-15(11-13)19(14-3-1-2-4-16(14)21)22(8-10-26-19)12-18(25)23(17)7-9-24/h1-6,11,24H,7-10,12H2 OCCN1C2=CC=C(Cl)C=C2C2(OCCN2CC1=O)C1=C(F)C=CC=C1 23 WMFSSTNVXWNLKI-UHFFFAOYSA-N 2561 C17H14BrFN2O2 377.213 1357 3.88 -4.09 59128-97-1 41.57 0 haloxazolam -azepam " -INDIGO-08151712102D 23 26 0 0 0 0 0 0 0 0999 V2000 0.4790 -4.6569 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2416 -4.2577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2416 -3.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9560 -4.6713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9560 -3.0212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6705 -4.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -2.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -2.4685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -3.7029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6705 -3.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -1.6435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -1.6435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3132 -0.8820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1403 -0.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8820 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.6029 -0.1982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 2 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 15 20 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 M END " t 12 4 1 0 2 1 1 NA 4 1 InChI=1S/C17H14BrFN2O2/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)21(7-8-23-17)10-16(22)20-15/h1-6,9H,7-8,10H2,(H,20,22) FC1=C(C=CC=C1)C12OCCN1CC(=O)NC1=CC=C(Br)C=C21 23 XDKCGKQHVBOOHC-UHFFFAOYSA-N 2564 C20H27NO4S 377.5 3568 1.71 -3.28 66264-77-5 78.79 0 sulfinalol -alol " -INDIGO-08151712102D 26 27 0 0 0 0 0 0 0 0999 V2000 -2.1454 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8598 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8598 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5763 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5763 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2887 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5763 -4.4484 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.2887 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8598 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2907 -4.8619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0032 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0011 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M END " f 12 8 0 0 0 0 9 NA 5 3 InChI=1S/C20H27NO4S/c1-14(4-5-15-6-9-17(25-2)10-7-15)21-13-19(23)16-8-11-18(22)20(12-16)26(3)24/h6-12,14,19,21-23H,4-5,13H2,1-3H3 COC1=CC=C(CCC(C)NCC(O)C2=CC(=C(O)C=C2)S(C)=O)C=C1 13 PAQZZCOZHPGCFW-UHFFFAOYSA-N 2565 C20H27NO4S 377.5 3165 4.49 -4.99 112966-96-8 83.47 0 domitroban -troban " -INDIGO-08151712102D 26 28 0 0 0 0 0 0 0 0999 V2000 -1.0809 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3664 -2.3870 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7953 -2.3870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0450 -3.1014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7800 -3.1014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3480 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7953 -3.2120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5098 -1.9735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3480 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0625 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0747 -3.6112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5098 -3.6235 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2212 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2263 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0625 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7769 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0747 -4.4362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2263 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7769 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -4.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3521 -4.4362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0666 -4.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7892 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2242 -4.4607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -5.6870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 1 1 6 0 0 0 7 3 1 0 0 0 0 3 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 1 0 0 0 12 7 1 0 0 0 0 8 13 1 1 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 12 13 1 1 0 0 0 12 18 1 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 M END " f 6 11 3 0 0 1 8 NA 5 2 InChI=1S/C20H27NO4S/c22-19(23)11-7-2-1-6-10-18-15-12-13-16(14-15)20(18)21-26(24,25)17-8-4-3-5-9-17/h1,3-6,8-9,15-16,18,20-21H,2,7,10-14H2,(H,22,23)/b6-1-/t15-,16+,18+,20+/m1/s1 OC(=O)CCC\C=C/C[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1NS(=O)(=O)C1=CC=CC=C1 19 PWTCIBWRMQFJBC-ZEMKZVSASA-N 2566 C25H33N3O 391.559 1130 3.07 -3.83 22881-35-2 26.79 0 famprofazone -azone " -INDIGO-08151712102D 29 31 0 0 0 0 0 0 0 0999 V2000 -2.6417 1.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3092 0.8191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0542 0.0345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2292 0.0345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9743 0.8191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6417 2.1291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1897 1.0741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0181 1.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5766 0.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0938 1.0741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2653 1.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0500 2.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6631 1.5839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4915 0.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7069 0.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5391 -0.6329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7443 -0.6329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0799 -1.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5949 -2.0540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9305 -2.8077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7745 -1.9678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4389 -1.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3816 -1.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8665 -1.7953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6870 -1.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0226 -0.9554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5377 -0.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7172 -0.3742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2895 -2.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 2 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 21 19 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 23 24 1 0 0 0 0 23 28 2 0 0 0 0 21 29 1 0 0 0 0 M END " t 12 10 3 0 0 1 8 NA 4 0 InChI=1S/C25H33N3O/c1-19(2)24-23(27(5)28(25(24)29)22-14-10-7-11-15-22)16-17-26(4)20(3)18-21-12-8-6-9-13-21/h6-15,19-20H,16-18H2,1-5H3 CC(C)C1=C(CCN(C)C(C)CC2=CC=CC=C2)N(C)N(C1=O)C1=CC=CC=C1 18 MJFVUHGZVIKGIW-UHFFFAOYSA-N 2567 C19H20ClNO5 377.82 2401 4.15 -4.39 42597-57-9 74.72 0 ronifibrate -fibrate " -INDIGO-08151712102D 26 27 0 0 0 0 0 0 0 0999 V2000 -3.5702 -2.3993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8640 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 -3.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1495 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5784 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8640 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2847 -3.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4351 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1495 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2847 -4.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -4.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7206 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 -4.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 -5.6993 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7083 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5682 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5682 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2826 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2826 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 11 14 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 26 2 0 0 0 0 M END " f 11 6 2 0 1 2 10 NA 6 0 InChI=1S/C19H20ClNO5/c1-19(2,26-16-8-6-15(20)7-9-16)18(23)25-12-4-11-24-17(22)14-5-3-10-21-13-14/h3,5-10,13H,4,11-12H2,1-2H3 CC(C)(OC1=CC=C(Cl)C=C1)C(=O)OCCCOC(=O)C1=CN=CC=C1 16 AYJVGKWCGIYEAK-UHFFFAOYSA-N 2568 C19H28ClN5O 377.92 1111 3.94 -2.95 52942-31-1 42.39 0 etoperidone -peridone " -INDIGO-08151712102D 26 28 0 0 0 0 0 0 0 0999 V2000 -4.0022 -2.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7166 -2.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2877 -2.0123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5272 -1.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4566 -2.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2417 -0.8291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8435 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9837 -2.6879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1904 -1.2406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9561 -1.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4760 -0.8291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7615 -1.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0450 -0.8291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6694 -1.2406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3839 -0.8291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6694 -2.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0983 -1.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3839 -2.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0983 -2.0656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8128 -2.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5272 -2.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8128 -3.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2417 -2.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5272 -3.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9561 -2.0656 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2417 -3.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 24 26 1 0 0 0 0 M END " f 6 11 2 0 1 2 7 NA 6 0 InChI=1S/C19H28ClN5O/c1-3-18-21-25(19(26)24(18)4-2)10-6-9-22-11-13-23(14-12-22)17-8-5-7-16(20)15-17/h5,7-8,15H,3-4,6,9-14H2,1-2H3 CCN1C(=O)N(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)N=C1CC 16 IZBNNCFOBMGTQX-UHFFFAOYSA-N 2569 C13H18Br2N2O 378.108 147 2.33 -4.31 18683-91-5 58.28 0 ambroxol -exine " -INDIGO-08151712102D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.3582 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -1.9734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7851 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -1.9734 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -4.4484 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -1.1484 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2161 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 2 1 1 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 17 12 1 0 0 0 0 17 13 1 0 0 0 0 17 18 1 6 0 0 0 M END " A metabolite of BROMHEXINE that stimulates mucociliary action and clears the air passages in the respiratory tract. It is usually administered as the hydrochloride. f 6 7 0 0 2 0 3 NA 3 3 InChI=1S/C13H18Br2N2O/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10/h5-6,10-11,17-18H,1-4,7,16H2/t10-,11- NC1=C(CN[C@H]2CC[C@H](O)CC2)C=C(Br)C=C1Br 10 JBDGDEWWOUBZPM-XYPYZODXSA-N 2570 C17H16F6N2O 378.318 1665 3.67 -4 53230-10-7 45.15 0 mefloquine 7 -quine " -INDIGO-08151712102D 27 29 0 0 0 0 0 0 0 0999 V2000 -1.4268 -1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 -2.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -2.6919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -2.6919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -3.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -2.2764 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -3.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -3.9386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 -3.9386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7103 -2.6919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -4.7636 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7103 -3.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -2.2784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -5.1751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -5.1751 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4248 -4.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -6.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -5.1751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -6.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -6.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -4.3501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1397 -2.6902 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4239 -1.4534 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -1.8659 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -1.0389 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -1.0389 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 -0.6264 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 7 9 1 0 0 0 0 11 8 1 0 0 0 0 8 12 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 1 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 6 0 0 0 15 21 1 6 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 20 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 M END " A phospholipid-interacting antimalarial drug (ANTIMALARIALS). It is very effective against PLASMODIUM FALCIPARUM with very few side effects. f 9 8 0 0 6 0 4 NA 3 2 InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2/t12-,15+/m1/s1 O[C@H]([C@H]1CCCCN1)C1=CC(=NC2=C(C=CC=C12)C(F)(F)F)C(F)(F)F 15 7 XEEQGYMUWCZPDN-DOMZBBRYSA-N OFP 2571 C17H18N2O6S 378.4 492 1.64 -2.99 4697-36-3 124.01 0 carbenicillin -cillin " -INDIGO-08151712102D 27 29 0 0 0 0 0 0 0 0999 V2000 3.2631 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9776 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2631 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5466 -3.2120 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1321 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5466 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1321 -2.3870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3071 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8404 -1.9734 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3071 -2.3870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2743 -3.7933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4074 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1218 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8363 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1218 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8363 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5507 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5507 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1218 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2631 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5507 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9796 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2631 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9796 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1321 -1.5620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9591 -1.6725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3435 -2.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 1 1 6 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 7 5 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 9 1 0 0 0 0 10 7 1 0 0 0 0 7 25 1 6 0 0 0 10 8 1 0 0 0 0 8 11 2 0 0 0 0 10 12 1 1 0 0 0 12 13 1 0 0 0 0 14 13 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 M END " Broad-spectrum semisynthetic penicillin derivative used parenterally. It is susceptible to gastric juice and penicillinase and may damage platelet function. t 6 7 4 0 0 4 5 NA 8 3 InChI=1S/C17H18N2O6S/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25)/t9?,10-,11+,14-/m1/s1 CC1(C)S[C@@H]2[C@H](NC(=O)C(C(O)=O)C3=CC=CC=C3)C(=O)N2[C@H]1C(O)=O 19 FPPNZSSZRUTDAP-UWFZAAFLSA-N OFM 2572 C21H27FO5 378.44 1216 1.47 -3.16 53-34-9 94.83 0 fluprednisolone -pred- " -INDIGO-08151712102D 30 33 0 0 0 0 0 0 0 0999 V2000 1.0689 -1.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -2.3897 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0689 -3.2232 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7815 -1.9740 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3563 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 -3.6388 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4942 -3.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4942 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -2.3897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3563 -3.2232 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3563 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -1.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 -3.6388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3563 -4.8859 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2109 -1.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 -2.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7815 -3.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -5.7112 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7815 -4.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2109 -4.8818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 -2.8136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -4.0484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -4.0484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 30 1 6 0 0 0 4 8 1 1 0 0 0 4 9 1 6 0 0 0 4 10 1 0 0 0 0 11 5 1 0 0 0 0 12 6 1 0 0 0 0 6 13 1 0 0 0 0 6 28 1 1 0 0 0 7 10 1 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 12 11 1 0 0 0 0 11 16 1 1 0 0 0 12 17 1 0 0 0 0 12 29 1 6 0 0 0 18 13 1 0 0 0 0 14 19 1 0 0 0 0 17 20 1 1 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 21 1 0 0 0 0 18 23 1 6 0 0 0 21 24 2 0 0 0 0 22 25 2 0 0 0 0 24 26 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 M END " A synthetic glucocorticoid with anti-inflammatory properties. f 0 15 6 0 1 2 2 NA 5 3 InChI=1S/C21H27FO5/c1-19-5-3-11(24)7-14(19)15(22)8-12-13-4-6-21(27,17(26)10-23)20(13,2)9-16(25)18(12)19/h3,5,7,12-13,15-16,18,23,25,27H,4,6,8-10H2,1-2H3/t12-,13-,15-,16-,18+,19-,20-,21-/m0/s1 C[C@]12C[C@H](O)[C@H]3[C@@H](C[C@H](F)C4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO 22 MYYIMZRZXIQBGI-HVIRSNARSA-N OFM 2578 C20H33N3O4 379.501 569 1.86 -3.34 56980-93-9 90.9 0 celiprolol -olol " -INDIGO-08151712102D 27 27 0 0 0 0 0 0 0 0999 V2000 -1.2056 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4911 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2056 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2233 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9180 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4891 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9377 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2233 -2.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6345 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9180 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4891 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6522 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3490 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6345 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2056 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3666 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2056 -5.2734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0811 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3666 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0811 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4911 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2233 -5.2734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4911 -6.5119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9377 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2233 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6522 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9377 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 M END " A cardioselective beta-1 adrenergic antagonist that has intrinsic symopathomimetic activity. It is used in the management of ANGINA PECTORIS and HYPERTENSION. t 6 12 2 0 0 2 10 NA 7 3 InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26) CCN(CC)C(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)(C)C)C=C1 10 JOATXPAWOHTVSZ-UHFFFAOYSA-N 2573 C18H22N2O5S 378.44 2297 2.78 -3.24 551-27-9 95.94 0 propicillin -cillin " -INDIGO-03071819412D 27 29 0 0 0 0 0 0 0 0999 V2000 3.6193 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3337 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6193 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9049 -3.2119 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4903 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9049 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4903 -2.3869 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6653 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1966 -1.9734 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6653 -2.3869 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0819 -3.7933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0491 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7636 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4780 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7636 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1925 -2.3869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4780 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9069 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1925 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9069 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6213 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6213 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3358 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3358 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4903 -1.5619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2794 -1.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7287 -2.4301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 1 1 6 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 7 5 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 9 1 0 0 0 0 10 7 1 0 0 0 0 7 25 1 6 0 0 0 10 8 1 0 0 0 0 8 11 2 0 0 0 0 10 12 1 1 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 M END " major descriptor (64-84); on-line search PENICILLIN, PHENOXYMETHYL/AA (64-84); Index Medicus search PROPICILLIN (64-84); RN given refers to parent cpd(2S-(2alpha,5alpha,6beta))-isomer f 6 9 3 0 0 3 6 NA 7 2 InChI=1S/C18H22N2O5S/c1-4-11(25-10-8-6-5-7-9-10)14(21)19-12-15(22)20-13(17(23)24)18(2,3)26-16(12)20/h5-9,11-13,16H,4H2,1-3H3,(H,19,21)(H,23,24)/t11?,12-,13+,16-/m1/s1 CCC(OC1=CC=CC=C1)C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O 18 HOCWPKXKMNXINF-XQERAMJGSA-N 2574 C24H30N2O2 378.516 953 3.04 -4.04 309-29-5 32.78 0 doxapram 2 " -INDIGO-08151712102D 28 31 0 0 0 0 0 0 0 0999 V2000 -0.4179 -3.6647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1348 -3.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2970 -3.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8497 -3.6647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1287 -3.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0574 -2.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8497 -4.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5626 -3.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3950 -2.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1287 -4.3591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8497 -3.6524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7415 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5626 -4.9040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2795 -3.6647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1898 -2.2533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4138 -4.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8436 -4.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8497 -4.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5646 -3.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7415 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2795 -4.4902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4138 -5.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8415 -5.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5646 -4.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2795 -3.6524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4564 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1287 -6.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2795 -4.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 15 2 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 18 2 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 2 0 0 0 0 18 24 1 0 0 0 0 19 25 2 0 0 0 0 20 26 1 0 0 0 0 22 27 2 0 0 0 0 23 27 1 0 0 0 0 24 28 2 0 0 0 0 25 28 1 0 0 0 0 M END " A central respiratory stimulant with a brief duration of action. (From Martindale, The Extra Pharmocopoeia, 30th ed, p1225) t 12 11 1 0 0 1 6 NA 4 0 InChI=1S/C24H30N2O2/c1-2-26-19-22(13-14-25-15-17-28-18-16-25)24(23(26)27,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,22H,2,13-19H2,1H3 CCN1CC(CCN2CCOCC2)C(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1 22 2 XFDJYSQDBULQSI-UHFFFAOYSA-N OFP 2576 C22H22FN3O2 379.435 966 3.26 -3.59 548-73-2 52.65 0 droperidol 2 -peridol " -INDIGO-08151712102D 28 31 0 0 0 0 0 0 0 0999 V2000 -1.7851 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4995 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4995 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6429 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6429 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3594 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3594 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9326 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9326 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3594 -4.8619 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 M END " A butyrophenone with general properties similar to those of HALOPERIDOL. It is used in conjunction with an opioid analgesic such as FENTANYL to maintain the patient in a calm state of neuroleptanalgesia with indifference to surroundings but still able to cooperate with the surgeon. It is also used as a premedicant, as an antiemetic, and for the control of agitation in acute psychoses. (From Martindale, The Extra Pharmacopoeia, 29th ed, p593) f 12 6 4 0 1 2 6 NA 5 1 InChI=1S/C22H22FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-11H,3,6,12-15H2,(H,24,28) FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=C1C=CC=C2 23 2 RMEDXOLNCUSCGS-UHFFFAOYSA-N OFP 2577 C24H29NO3 379.5 946 4.4 -4.93 120014-06-4 38.77 0 donepezil 158 " -INDIGO-08151712102D 28 31 0 0 0 0 0 0 0 0999 V2000 -0.1310 -2.5569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2887 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2887 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0032 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0032 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2887 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2887 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0011 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0011 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 18 21 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 M END " An indan and piperidine derivative that acts as a selective and reversible inhibitor of ACETYLCHOLINESTERASE. Donepezil is highly selective for the central nervous system and is used in the management of mild to moderate DEMENTIA in ALZHEIMER DISEASE. t 12 11 1 0 0 1 6 NA 4 0 InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3 COC1=CC2=C(C=C1OC)C(=O)C(CC1CCN(CC3=CC=CC=C3)CC1)C2 21 98 ADEBPBSSDYVVLD-UHFFFAOYSA-N OFP 3557 C38H59FO6 630.882 828 9.73 -6.76 14899-36-6 100.9 2 dexamethasone palmitate -methasone " -INDIGO-08151712112D 47 50 0 0 0 0 0 0 0 0999 V2000 -4.6505 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6505 -3.2150 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6505 -4.0484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9378 -2.7993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3631 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3631 -4.4641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2252 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9378 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2232 -2.3877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2252 -3.2150 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0757 -3.2150 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0757 -4.0484 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3631 -5.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2232 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6525 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5106 -2.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7904 -2.8034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0757 -4.8737 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.7883 -4.4641 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0757 -5.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5085 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7883 -3.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7883 -5.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5030 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7938 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5030 -5.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2156 -4.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0792 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7938 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2156 -5.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3645 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9303 -5.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3502 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7816 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2109 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9256 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6402 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3549 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0696 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7842 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4989 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2136 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9283 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3631 -3.6389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6505 -4.8737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 47 1 6 0 0 0 4 8 1 1 0 0 0 4 9 1 6 0 0 0 4 10 1 0 0 0 0 11 5 1 0 0 0 0 12 6 1 0 0 0 0 6 13 1 0 0 0 0 6 46 1 1 0 0 0 10 7 1 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 10 16 1 6 0 0 0 12 11 1 0 0 0 0 11 17 1 1 0 0 0 12 18 1 6 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 19 22 1 1 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 20 23 1 0 0 0 0 21 25 1 0 0 0 0 23 26 2 0 0 0 0 24 27 2 0 0 0 0 25 28 1 0 0 0 0 25 29 2 0 0 0 0 26 30 1 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 30 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 M END " a liposteroid for treatment of hemophagocytic lymphohistiocytosis f 0 31 7 0 1 3 18 NA 6 2 InChI=1S/C38H59FO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-34(43)45-26-33(42)38(44)27(2)23-31-30-20-19-28-24-29(40)21-22-35(28,3)37(30,39)32(41)25-36(31,38)4/h21-22,24,27,30-32,41,44H,5-20,23,25-26H2,1-4H3/t27-,30+,31+,32+,35+,36+,37+,38+/m1/s1 CCCCCCCCCCCCCCCC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C 24 WDPYZTKOEFDTCU-WDJQFAPHSA-N OFP 2579 C23H29N3O2 379.504 3214 4.16 -3.67 21590-92-1 44.81 0 etomidoline " -INDIGO-08151712102D 28 31 0 0 0 0 0 0 0 0999 V2000 -1.4309 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0032 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0032 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2847 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2847 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 2 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 15 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 28 1 0 0 0 0 M END " has myolytic activity on extravascular smooth muscle f 12 10 1 0 0 1 7 NA 5 1 InChI=1S/C23H29N3O2/c1-2-26-22(20-8-4-5-9-21(20)23(26)27)24-18-10-12-19(13-11-18)28-17-16-25-14-6-3-7-15-25/h4-5,8-13,22,24H,2-3,6-7,14-17H2,1H3 CCN1C(NC2=CC=C(OCCN3CCCCC3)C=C2)C2=C(C=CC=C2)C1=O 21 ITIONVBQFUNVJV-UHFFFAOYSA-N 2580 C23H29N3O2 379.504 2035 3.97 -4.04 153-87-7 40.73 0 oxypertine " -INDIGO-08151712102D 28 31 0 0 0 0 0 0 0 0999 V2000 0.0000 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2887 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2887 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0032 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2887 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0032 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2887 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0011 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0011 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 13 17 1 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 23 26 1 0 0 0 0 24 27 2 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 M END " f 14 9 0 0 0 0 6 NA 5 1 InChI=1S/C23H29N3O2/c1-17-19(20-15-22(27-2)23(28-3)16-21(20)24-17)9-10-25-11-13-26(14-12-25)18-7-5-4-6-8-18/h4-8,15-16,24H,9-14H2,1-3H3 COC1=CC2=C(C=C1OC)C(CCN1CCN(CC1)C1=CC=CC=C1)=C(C)N2 20 XCWPUUGSGHNIDZ-UHFFFAOYSA-N 2581 C13H18ClN3O4S2 379.87 756 2.25 -3.13 742-20-1 118.36 0 cyclopenthiazide -tizide " -INDIGO-08151712102D 23 25 0 0 0 0 0 0 0 0999 V2000 -0.4869 -3.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0430 -2.4878 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5729 -3.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6690 -2.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7549 -2.0725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6690 -1.2419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3810 -2.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7549 -1.2419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0430 -0.8266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3810 -0.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0930 -2.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4690 -0.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0930 -1.2419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8070 -2.4858 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1830 -1.2419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8070 -0.8286 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5211 -2.0725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2203 -3.1998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3958 -3.1998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4224 -2.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8664 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2530 -2.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5190 -1.2419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 14 19 2 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 23 1 0 0 0 0 M END " Thiazide diuretic also used as an antihypertensive agent. f 6 7 0 0 1 0 3 NA 7 3 InChI=1S/C13H18ClN3O4S2/c14-9-6-10-12(7-11(9)22(15,18)19)23(20,21)17-13(16-10)5-8-3-1-2-4-8/h6-8,13,16-17H,1-5H2,(H2,15,18,19) NS(=O)(=O)C1=CC2=C(NC(CC3CCCC3)NS2(=O)=O)C=C1Cl 19 BKYKPTRYDKTTJY-UHFFFAOYSA-N 2582 C21H16O7 380.352 3721 2.64 -3.62 4366-18-1 102.29 0 coumetarol -arol " -INDIGO-08151712102D 28 31 0 0 0 0 0 0 0 0999 V2000 0.3603 -2.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3603 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0748 -3.0585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0748 -3.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0748 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -2.6429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0748 -3.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.0769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0748 -4.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7892 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.8179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.0585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3603 -4.3031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -4.3052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.2519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -3.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -4.7351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -4.7392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -2.6429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -4.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2120 -3.0769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -4.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9265 -3.0585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2120 -4.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9265 -3.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9265 -3.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9265 -4.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 2 0 0 0 0 9 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 2 0 0 0 0 14 19 1 0 0 0 0 16 21 1 0 0 0 0 16 22 2 0 0 0 0 18 21 1 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 21 25 2 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 24 27 2 0 0 0 0 25 28 1 0 0 0 0 26 28 2 0 0 0 0 M END " f 12 3 6 0 0 2 4 NA 7 2 InChI=1S/C21H16O7/c1-26-10-13(16-18(22)11-6-2-4-8-14(11)27-20(16)24)17-19(23)12-7-3-5-9-15(12)28-21(17)25/h2-9,13,22-23H,10H2,1H3 COCC(C1=C(O)C2=CC=CC=C2OC1=O)C1=C(O)C2=CC=CC=C2OC1=O 24 BUCJFFQZPGTGPX-UHFFFAOYSA-N 2583 C17H20N2O6S 380.42 1744 1.9 -3.09 61-32-5 105.17 0 meticillin -cillin " -INDIGO-08151712102D 27 29 0 0 0 0 0 0 0 0999 V2000 2.9090 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6254 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9090 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1945 -3.2119 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7800 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1945 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7800 -2.3869 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0450 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4883 -1.9734 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0450 -2.3869 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6264 -3.7933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7595 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4739 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4739 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1884 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1884 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9028 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4739 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9028 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9028 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6173 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7595 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6173 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6254 -3.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7800 -1.5620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4080 -1.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9914 -2.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 1 1 6 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 7 5 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 9 1 0 0 0 0 10 7 1 0 0 0 0 7 25 1 6 0 0 0 10 8 1 0 0 0 0 8 11 2 0 0 0 0 10 12 1 1 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 21 23 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 M END " One of the PENICILLINS which is resistant to PENICILLINASE but susceptible to a penicillin-binding protein. It is inactivated by gastric acid so administered by injection. f 6 8 3 0 0 3 5 NA 8 2 InChI=1S/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23)/t11-,12+,15-/m1/s1 COC1=CC=CC(OC)=C1C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O 18 RJQXTJLFIWVMTO-TYNCELHUSA-N OFM 2584 C24H20N4O 380.451 3543 8.12 -5.31 85-83-6 69.67 1 scarlet red " -INDIGO-08151712102D 29 32 0 0 0 0 0 0 0 0999 V2000 0.0041 -7.3370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7104 -6.9235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 -8.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7104 -6.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -8.5776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7083 -8.5776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -9.4087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -8.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4228 -8.1641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7083 -9.4087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -6.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 -9.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -9.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -8.5776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7104 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -9.4087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7104 -3.6235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 2 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 2 0 0 0 0 12 16 2 0 0 0 0 14 19 2 0 0 0 0 15 19 1 0 0 0 0 17 20 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 28 2 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 M END " f 22 2 0 0 0 0 4 NA 5 1 InChI=1S/C24H20N4O/c1-16-7-3-6-10-21(16)26-25-19-12-13-22(17(2)15-19)27-28-24-20-9-5-4-8-18(20)11-14-23(24)29/h3-15,29H,1-2H3/b26-25+,28-27+ CC1=C(C=CC=C1)\N=N\C1=CC(C)=C(C=C1)\N=N\C1=C(O)C=CC2=C1C=CC=C2 25 RCTGMCJBQGBLKT-PAMTUDGESA-N 2585 C23H31FO6 422.493 1191 2.27 -3.94 514-36-3 100.9 0 fludrocortisone acetate 11 -cort- " -INDIGO-08151712102D 32 35 0 0 0 0 0 0 0 0999 V2000 -0.3563 -4.0483 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -3.2231 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3563 -3.6388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0689 -3.6388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3563 -2.3897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0689 -3.2231 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3563 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 -2.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7815 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -1.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -2.3897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4941 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -4.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7815 -4.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -1.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -1.9740 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4941 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 -4.8818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2108 -1.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 -2.8136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -4.0483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9248 -0.7355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6398 -1.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9239 0.0895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 28 1 1 0 0 0 4 8 1 1 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 1 0 0 0 5 12 1 0 0 0 0 13 6 1 0 0 0 0 6 14 1 0 0 0 0 6 29 1 6 0 0 0 7 15 1 0 0 0 0 9 15 1 0 0 0 0 9 16 2 0 0 0 0 10 17 1 0 0 0 0 13 12 1 0 0 0 0 13 18 1 1 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 16 21 1 0 0 0 0 17 21 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 1 0 0 0 19 23 1 6 0 0 0 21 24 2 0 0 0 0 22 25 1 0 0 0 0 22 26 2 0 0 0 0 25 27 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 M END " A synthetic mineralocorticoid with anti-inflammatory activity. f 0 18 5 0 1 3 4 NA 6 2 InChI=1S/C23H31FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h10,16-18,27,29H,4-9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1 CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C 24 11 SYWHXTATXSMDSB-GSLJADNHSA-N OFP 2586 C18H24N2O5S 380.46 190 1.06 -3.6 85320-68-9 110.88 0 amosulalol -alol " -INDIGO-08151712102D 26 27 0 0 0 0 0 0 0 0999 V2000 2.8598 -4.4484 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -4.8619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2713 -5.1628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6848 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8598 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8598 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -2.3869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2887 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2887 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 11 8 1 0 0 0 0 8 12 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 2 0 0 0 0 24 26 1 0 0 0 0 M END " t 12 6 0 0 0 0 9 NA 7 3 InChI=1S/C18H24N2O5S/c1-13-7-8-14(11-18(13)26(19,22)23)15(21)12-20-9-10-25-17-6-4-3-5-16(17)24-2/h3-8,11,15,20-21H,9-10,12H2,1-2H3,(H2,19,22,23) COC1=C(OCCNCC(O)C2=CC=C(C)C(=C2)S(N)(=O)=O)C=CC=C1 14 LVEXHFZHOIWIIP-UHFFFAOYSA-N 2587 C23H28N2O3 380.488 389 4.98 -5.38 62658-63-3 63.35 0 bopindolol -olol " -INDIGO-08151712102D 28 30 0 0 0 0 0 0 0 0999 V2000 0.7144 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4268 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4268 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -5.6869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -6.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 15 2 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 16 20 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 21 26 1 0 0 0 0 22 27 2 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 M END " t 14 8 1 0 0 1 9 NA 5 2 InChI=1S/C23H28N2O3/c1-16-13-19-20(25-16)11-8-12-21(19)27-15-18(14-24-23(2,3)4)28-22(26)17-9-6-5-7-10-17/h5-13,18,24-25H,14-15H2,1-4H3 CC1=CC2=C(N1)C=CC=C2OCC(CNC(C)(C)C)OC(=O)C1=CC=CC=C1 18 UUOJIACWOAYWEZ-UHFFFAOYSA-N 2588 C20H28O5S 380.5 981 3.31 -4.95 33159-27-2 91.67 0 ecabet " -INDIGO-08151712102D 27 29 0 0 0 0 0 0 0 0999 V2000 -1.0727 -3.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.9264 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3582 -3.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -4.7513 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7871 -3.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -5.1628 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3582 -5.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5036 -3.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -4.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -2.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -5.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -5.5763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5036 -4.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.4514 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -6.4013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -6.4013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -2.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7677 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1812 -1.4514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.0379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -5.5763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 8 4 1 0 0 0 0 4 9 1 0 0 0 0 4 27 1 6 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 6 0 0 0 8 15 1 1 0 0 0 8 16 1 0 0 0 0 9 12 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 M END " f 6 13 1 0 0 1 3 NA 5 2 InChI=1S/C20H28O5S/c1-12(2)14-10-13-6-7-17-19(3,8-5-9-20(17,4)18(21)22)15(13)11-16(14)26(23,24)25/h10-12,17H,5-9H2,1-4H3,(H,21,22)(H,23,24,25)/t17-,19-,20-/m1/s1 CC(C)C1=C(C=C2C(CC[C@H]3[C@@](C)(CCC[C@]23C)C(O)=O)=C1)S(O)(=O)=O 18 IWCWQNVIUXZOMJ-MISYRCLQSA-N 2589 C22H36O5 380.525 1581 3.44 -4.19 74397-12-9 94.83 0 limaprost -prost " -INDIGO-08151712102D 27 27 0 0 0 0 0 0 0 0999 V2000 -1.0345 -1.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7473 -0.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0345 -2.0116 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4704 -1.1738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3790 -2.5155 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7166 -2.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1853 -0.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3359 -2.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6473 -3.2877 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5011 -2.2615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4790 -3.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9064 -1.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0508 -2.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1741 -3.9658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6213 -0.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7657 -2.1037 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3423 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4807 -2.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7657 -1.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0572 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3423 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1956 -2.1037 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9105 -2.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1956 -1.2782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6254 -2.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3403 -2.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0552 -2.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 3 1 1 6 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 1 0 0 0 9 5 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 11 1 0 0 0 0 9 14 1 6 0 0 0 12 15 2 0 0 0 0 16 13 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 1 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 22 18 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 1 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 M END " Limaprost exerts potent effects on vasodilation, increase of blood flow and inhibition of platelet aggregation, and thereby has proven clinical effects on various ischemic symptoms such as ulcer, pain and feeling of coldness associated with thromboangiitis obliterans. f 0 16 6 0 0 2 13 NA 5 3 InChI=1S/C22H36O5/c1-3-4-9-16(2)14-17(23)12-13-19-18(20(24)15-21(19)25)10-7-5-6-8-11-22(26)27/h8,11-13,16-19,21,23,25H,3-7,9-10,14-15H2,1-2H3,(H,26,27)/b11-8+,13-12+/t16-,17+,18+,19+,21+/m0/s1 CCCC[C@H](C)C[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCC\C=C\C(O)=O 8 OJZYRQPMEIEQFC-UAWLTFRCSA-N 2590 C24H32N2O2 380.532 1035 3.47 -3.9 10402-90-1 32.78 0 eprazinone " -INDIGO-08151712102D 28 30 0 0 0 0 0 0 0 0999 V2000 2.5016 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9326 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9306 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9326 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 12 16 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 M END " f 12 11 1 0 0 1 9 NA 4 0 InChI=1S/C24H32N2O2/c1-3-28-23(21-10-6-4-7-11-21)19-26-16-14-25(15-17-26)18-20(2)24(27)22-12-8-5-9-13-22/h4-13,20,23H,3,14-19H2,1-2H3 CCOC(CN1CCN(CC(C)C(=O)C2=CC=CC=C2)CC1)C1=CC=CC=C1 17 BSHWLCACYCVCJE-UHFFFAOYSA-N 2591 C8H8Cl3N3O4S2 380.64 2733 0.88 -2.96 133-67-5 118.36 0 trichlormethiazide -tizide " -INDIGO-08151712102D 20 21 0 0 0 0 0 0 0 0999 V2000 0.1822 -3.8539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -3.2211 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2430 -3.8539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -2.8054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -3.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -1.5583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -2.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1399 -3.2190 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8546 -1.9740 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -0.7372 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1399 -1.5624 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -2.8054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5535 -3.9337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7283 -3.9337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 8 5 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 19 2 0 0 0 0 14 20 2 0 0 0 0 M END " A thiazide diuretic with properties similar to those of HYDROCHLOROTHIAZIDE. (From Martindale, The Extra Pharmacopoeia, 30th ed, p830) t 6 2 0 0 3 0 2 NA 7 3 InChI=1S/C8H8Cl3N3O4S2/c9-3-1-4-6(2-5(3)19(12,15)16)20(17,18)14-8(13-4)7(10)11/h1-2,7-8,13-14H,(H2,12,15,16) NS(=O)(=O)C1=CC2=C(NC(NS2(=O)=O)C(Cl)Cl)C=C1Cl 15 LMJSLTNSBFUCMU-UHFFFAOYSA-N OFM 2592 C23H21ClO3 380.87 610 5.83 -6.28 569-57-3 27.69 1 chlorotrianisene " -INDIGO-08151712102D 27 29 0 0 0 0 0 0 0 0999 V2000 -1.3554 -2.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6409 -2.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0698 -2.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7843 -2.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0698 -1.7384 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3554 -3.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0698 -4.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0698 -5.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3554 -5.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6409 -5.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6409 -4.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0736 -2.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7881 -2.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7881 -1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0736 -1.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6409 -1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4988 -2.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2133 -2.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2133 -3.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4988 -4.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7843 -3.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9277 -4.2134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9277 -5.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3554 -6.2759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6409 -6.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5026 -1.3259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5026 -0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 1 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 2 12 2 0 0 0 0 2 16 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 4 17 1 0 0 0 0 4 21 2 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 9 24 1 0 0 0 0 24 25 1 0 0 0 0 14 26 1 0 0 0 0 26 27 1 0 0 0 0 M END " A powerful synthetic, non-steroidal estrogen. f 18 3 2 0 1 0 6 NA 3 0 InChI=1S/C23H21ClO3/c1-25-19-10-4-16(5-11-19)22(17-6-12-20(26-2)13-7-17)23(24)18-8-14-21(27-3)15-9-18/h4-15H,1-3H3 COC1=CC=C(C=C1)C(Cl)=C(C1=CC=C(OC)C=C1)C1=CC=C(OC)C=C1 19 BFPSDSIWYFKGBC-UHFFFAOYSA-N OFM 2593 C17H14F3N3O2S 381.37 568 4.57 -4.88 169590-42-5 77.98 0 celecoxib 219 -coxib " -INDIGO-08151712102D 26 28 0 0 0 0 0 0 0 0999 V2000 -2.4545 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1690 -3.1014 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8680 -1.9734 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0430 -1.9734 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7401 -3.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0584 -2.5958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5026 -3.8732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4033 -3.1014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6715 -3.8732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3112 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0430 -4.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3112 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -3.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0430 -5.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7595 -3.8732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7595 -5.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4719 -4.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4719 -5.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4545 -1.4514 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1863 -5.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1690 -1.8629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0410 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 20 2 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 22 26 2 0 0 0 0 M END " A pyrazole derivative and selective CYCLOOXYGENASE 2 INHIBITOR that is used to treat symptoms associated with RHEUMATOID ARTHRITIS; OSTEOARTHRITIS and JUVENILE ARTHRITIS, as well as the management of ACUTE PAIN. f 15 2 0 0 3 0 4 NA 5 1 InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25) CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F 19 129 RZEKVGVHFLEQIL-UHFFFAOYSA-N OFP 2594 C25H19NO3 381.431 3224 7.94 -5.59 53597-27-6 62.46 1 fendosal -sal " -INDIGO-08151712102D 29 33 0 0 0 0 0 0 0 0999 V2000 -1.7892 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0748 -6.0985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5037 -6.0985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -4.8620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 9 11 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 23 2 0 0 0 0 19 22 1 0 0 0 0 20 24 1 0 0 0 0 21 25 2 0 0 0 0 22 26 2 0 0 0 0 23 27 1 0 0 0 0 24 28 2 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 27 29 2 0 0 0 0 M END " f 22 2 1 0 0 1 3 NA 4 2 InChI=1S/C25H19NO3/c27-24-13-11-18(14-21(24)25(28)29)26-22-12-10-16-6-4-5-9-19(16)20(22)15-23(26)17-7-2-1-3-8-17/h1-9,11,13-15,27H,10,12H2,(H,28,29) OC(=O)C1=C(O)C=CC(=C1)N1C2=C(C=C1C1=CC=CC=C1)C1=CC=CC=C1CC2 28 HAWWPSYXSLJRBO-UHFFFAOYSA-N 2595 C22H24FN3O2 381.451 312 3.8 -3.38 2062-84-2 52.65 0 benperidol -peridol " -INDIGO-08151712102D 28 31 0 0 0 0 0 0 0 0999 V2000 -1.7851 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4995 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4995 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6429 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6429 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3594 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3594 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9326 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9326 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3594 -4.8619 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 M END " A butyrophenone with general properties similar to those of HALOPERIDOL. It has been used in the treatment of aberrant sexual behavior. (From Martindale, The Extra Pharmacopoeia, 30th ed, p567) f 12 8 2 0 1 2 6 NA 5 1 InChI=1S/C22H24FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-10,18H,3,6,11-15H2,(H,24,28) FC1=CC=C(C=C1)C(=O)CCCN1CCC(CC1)N1C(=O)NC2=C1C=CC=C2 22 FEBOTPHFXYHVPL-UHFFFAOYSA-N 2596 C23H27NO4 381.472 1799 5.59 -4.81 39537-99-0 65.49 1 micinicate -nicate " -INDIGO-08151712102D 31 33 0 0 0 0 0 0 0 0999 V2000 27.7848 -25.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0704 -26.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0704 -27.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7848 -27.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4993 -27.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4993 -26.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2138 -25.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2138 -25.1625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.9282 -26.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6427 -25.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3572 -26.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0552 -25.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0593 -25.4041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 31.0552 -23.8441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6427 -24.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8802 -25.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2927 -24.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8802 -23.8441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0716 -25.9875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.3572 -27.2250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7861 -26.4000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 33.5006 -25.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7861 -27.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5006 -27.6375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 34.2150 -27.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2150 -26.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4286 -25.6031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0119 -26.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5006 -28.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7861 -28.0500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 32.7861 -25.5750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 10 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 15 12 2 0 0 0 0 12 16 1 0 0 0 0 14 15 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 14 18 2 0 0 0 0 11 19 1 0 0 0 0 11 20 2 0 0 0 0 21 19 1 1 0 0 0 22 21 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 22 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 24 29 1 1 0 0 0 24 30 1 6 0 0 0 21 31 1 6 0 0 0 M END " t 11 10 2 0 0 2 7 NA 5 0 InChI=1S/C23H27NO4/c1-16-12-19(14-23(2,3)13-16)27-22(26)20(17-8-5-4-6-9-17)28-21(25)18-10-7-11-24-15-18/h4-11,15-16,19-20H,12-14H2,1-3H3/t16-,19+,20?/m0/s1 C[C@H]1C[C@H](CC(C)(C)C1)OC(=O)C(OC(=O)C1=CN=CC=C1)C1=CC=CC=C1 20 JVISQUVIQOJOOQ-VPSRXSMPSA-N 4237 C15H15NO2S 273.35 4501 0.94 -2.64 112111-43-0 60.16 0 armodafinil 43 " -INDIGO-08151712132D 19 20 0 0 0 0 0 0 0 0999 V2000 0.0000 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3869 0.0000 S 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 1 1 0 0 0 0 2 5 1 6 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 2 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 15 19 1 0 0 0 0 M END " f 12 2 1 0 0 1 5 NA 3 1 InChI=1S/C15H15NO2S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H2,16,17)/t19-/m1/s1 NC(=O)C[S@@](=O)C(C1=CC=CC=C1)C1=CC=CC=C1 14 21 YFGHCGITMMYXAQ-LJQANCHMSA-N OFP 2597 C18H15Cl3N2O 381.68 983 5.1 -5.41 27220-47-9 27.05 1 econazole 15 -conazole " -INDIGO-08151712102D 24 26 0 0 0 0 0 0 0 0999 V2000 -0.1801 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8946 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1801 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5343 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6091 -5.2735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5343 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2467 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5343 -6.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4402 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3429 -4.5017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5343 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2467 -4.4485 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9632 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2467 -6.9235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6797 -4.5017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9960 -3.9961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1822 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2467 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9632 -6.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1822 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2467 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6777 -6.9235 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5343 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5343 -0.7370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 2 0 0 0 0 10 16 2 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 13 19 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 M END " An imidazole derivative that is commonly used as a topical antifungal agent. t 15 3 0 0 3 0 6 NA 3 0 InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2 ClC1=CC=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1 17 15 LEZWWPYKPKIXLL-UHFFFAOYSA-N OFP 2598 C22H24ClN3O 381.9 271 4.01 -4.62 58581-89-8 35.91 0 azelastine 35 -astine " -INDIGO-08151712102D 28 31 0 0 0 0 0 0 0 0999 V2000 -0.9744 -4.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9744 -3.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2600 -4.7965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6869 -3.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2620 -3.1424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2600 -5.6215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4545 -4.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6869 -2.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4013 -3.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2620 -2.3112 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4545 -6.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1689 -4.7965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9744 -1.8957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4013 -1.8957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1137 -3.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1689 -5.6215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9744 -1.0707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1137 -2.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8834 -6.0330 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4534 -1.9003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1340 -2.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9228 -2.1252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2260 -1.3579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8151 -0.6425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9995 -0.5178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3936 -1.0775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0488 -1.2981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2611 -1.4878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 13 1 0 0 0 0 11 16 2 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 18 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 20 10 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 20 21 1 0 0 0 0 20 26 1 0 0 0 0 23 27 1 0 0 0 0 20 28 1 0 0 0 0 M END " Azelastine hydrochloride, a phthalazinone derivative, exhibits histamine H1-receptor antagonist activity in isolated tissues, animal models, and humans. Azelastine Hydrochloride is administered as a racemic mixture with no difference in pharmacologic activity noted between the enantiomers in in vitro studies. The major metabolite, desmethylazelastine, also possesses H1-receptor antagonist activity. t 12 8 2 0 1 2 3 NA 4 0 InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3 CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=C(C=CC=C2)C1=O 22 35 MBUVEWMHONZEQD-UHFFFAOYSA-N OFP 2599 C13H20ClN3O4S2 381.89 1645 2.54 -3.07 3568-00-1 118.36 0 mebutizide -tizide " -INDIGO-08151712102D 23 24 0 0 0 0 0 0 0 0999 V2000 -0.5345 -3.8538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -3.2211 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5263 -3.8538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -2.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -2.8054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4293 -3.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -1.5583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4293 -1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 -2.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -3.2190 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -1.5624 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5712 -2.8054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2702 -3.9337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4450 -3.9337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5692 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 19 2 0 0 0 0 14 20 2 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 21 23 1 0 0 0 0 M END " f 6 7 0 0 1 0 4 NA 7 3 InChI=1S/C13H20ClN3O4S2/c1-4-7(2)8(3)13-16-10-5-9(14)11(22(15,18)19)6-12(10)23(20,21)17-13/h5-8,13,16-17H,4H2,1-3H3,(H2,15,18,19) CCC(C)C(C)C1NC2=C(C=C(C(Cl)=C2)S(N)(=O)=O)S(=O)(=O)N1 15 KJLLKLRVCJAFRY-UHFFFAOYSA-N 2600 C22H26N2O4 382.46 2693 4.2 -5.21 22345-47-7 61.64 1 tofisopam -azepam " -INDIGO-08151712102D 28 30 0 0 0 0 0 0 0 0999 V2000 -1.2856 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0001 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2856 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5732 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0021 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5732 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1433 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7166 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0021 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8598 -3.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1433 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8557 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6868 -3.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1453 -4.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8557 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5702 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1453 -5.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5711 -3.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5702 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2846 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5711 -5.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2836 -4.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2846 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5711 -6.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2836 -5.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1433 -6.8599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0001 -5.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7145 -5.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 19 23 1 0 0 0 0 21 24 1 0 0 0 0 21 25 2 0 0 0 0 22 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 M END " t 12 8 2 0 0 2 6 NA 6 0 InChI=1S/C22H26N2O4/c1-7-15-13(2)23-24-22(14-8-9-18(25-3)19(10-14)26-4)17-12-21(28-6)20(27-5)11-16(15)17/h8-12,15H,7H2,1-6H3 CCC1C2=CC(OC)=C(OC)C=C2C(=NN=C1C)C1=CC(OC)=C(OC)C=C1 18 RUJBDQSFYCKFAA-UHFFFAOYSA-N 2601 C18H40O4P2 382.462 3592 -0.69 -5.76 127502-06-1 36.92 0 tetrofosmin 2 -fos- " -INDIGO-08151712102D 24 23 0 0 0 0 0 0 0 0999 V2000 -1.0700 -1.9722 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 -2.3855 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.2141 -2.3855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -1.1478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9281 -1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6422 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2141 -1.9722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -3.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9281 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2141 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6422 -1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9281 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 M END " Tetrofosmin is a diagnostic agent used to assess areas of reversible myocardial ischemia in the presence or absence of infracted myocardium and is also used to assess ventricular function. f 0 18 0 0 0 0 19 NA 4 0 InChI=1S/C18H40O4P2/c1-5-19-9-13-23(14-10-20-6-2)17-18-24(15-11-21-7-3)16-12-22-8-4/h5-18H2,1-4H3 CCOCCP(CCOCC)CCP(CCOCC)CCOCC 0 2 QCWJONLQSHEGEJ-UHFFFAOYSA-N OFP 2602 C17H26N4O4S 382.48 135 1.72 -3.23 81982-32-3 113.76 0 alpiropride -pride " -INDIGO-08151712102D 26 27 0 0 0 0 0 0 0 0999 V2000 0.3114 -2.0689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4035 -2.4807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3114 -1.2434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0263 -2.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1184 -2.0689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7412 -2.0689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0263 -3.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8334 -2.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7412 -1.2434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4561 -2.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7412 -3.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4888 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1017 -3.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4561 -0.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4561 -3.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7412 -4.5455 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4888 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1710 -2.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9334 -3.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1710 -3.7200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0263 -4.9572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1550 -5.2604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5667 -4.5455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7739 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3114 -4.5455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0590 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 8 5 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 22 2 0 0 0 0 16 23 2 0 0 0 0 17 24 1 0 0 0 0 18 19 1 0 0 0 0 21 25 1 0 0 0 0 24 26 2 0 0 0 0 M END " t 6 8 3 0 0 1 7 NA 8 3 InChI=1S/C17H26N4O4S/c1-4-7-21-8-5-6-12(21)11-20-17(22)13-9-16(26(23,24)19-2)14(18)10-15(13)25-3/h4,9-10,12,19H,1,5-8,11,18H2,2-3H3,(H,20,22) CNS(=O)(=O)C1=CC(C(=O)NCC2CCCN2CC=C)=C(OC)C=C1N 16 QRQMZZNDJGHPHZ-UHFFFAOYSA-N 2609 C16H15F2N3O4S 383.37 2054 2.11 -2.89 102625-70-7 86.33 0 pantoprazole 197 -prazole " -INDIGO-08151712102D 26 28 0 0 0 0 0 0 0 0999 V2000 1.0706 -3.2119 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4995 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4995 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4995 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9304 -2.3869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6449 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9304 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6449 -3.2119 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9304 -4.4484 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 2 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 16 21 2 0 0 0 0 18 22 1 0 0 0 0 20 21 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 M END " Pantoprazole sodium is a proton pump inhibitor (PPI) that suppresses the final step in gastric acid production by covalently binding to the (H+, K+)-ATPase enzyme system at the secretory surface of the gastric parietal cell. This effect leads to inhibition of both basal and stimulated gastric acid secretion, irrespective of the stimulus. The binding to the (H+, K+)-ATPase results in a duration of antisecretory effect that persists longer than 24 hours. t 12 4 0 0 2 0 7 NA 7 1 InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) COC1=CC=NC(CS(=O)C2=NC3=C(N2)C=C(OC(F)F)C=C3)=C1OC 17 165 IQPSEEYGBUAQFF-UHFFFAOYSA-N OFP 4238 AgNO3 169.872 4502 7761-88-8 68.88 silver nitrate 14 -nit- A silver salt with powerful germicidal activity. It has been used topically to prevent OPHTHALMIA NEONATORUM. f NA 14 2603 C22H26N2O2S 382.52 995 3.36 -5.51 143322-58-1 53.17 0 eletriptan 21 -triptan " -INDIGO-08151712102D 27 30 0 0 1 0 0 0 0 0999 V2000 -1.7323 -0.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8185 0.3736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5330 0.7861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3615 1.5931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5410 1.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2054 0.9256 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3984 0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -0.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 0.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 1.3646 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9115 0.6501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0865 2.0790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 1.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 2.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9279 3.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6424 2.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6424 1.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9279 1.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 6 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 14 26 1 0 0 0 0 26 27 2 0 0 0 0 11 27 1 0 0 0 0 M END " Eletriptan binds with high affinity to 5-HT1B, 5-HT1D and 5-HT1F receptors, has modest affinity for 5-HT1A, 5-HT1E, 5-HT2B and 5-HT7 receptors. Migraines are likely due to local cranial vasodilatation and/or to the release of sensory neuropeptides (vasoactive intestinal peptide, substance P and calcitonin gene-related peptide) through nerve endings in the trigeminal system. The therapeutic activity of Eletriptan for the treatment of migraine headache is thought to be due to the agonist effects at the 5-HT1B/1D receptors on intracranial blood vessels (including the arterio-venous anastomoses) and sensory nerves of the trigeminal system which result in cranial vessel constriction and inhibition of pro-inflammatory neuropeptide release. f 14 8 0 0 0 0 6 NA 4 1 InChI=1S/C22H26N2O2S/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3/t19-/m1/s1 CN1CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2 22 13 PWVXXGRKLHYWKM-LJQANCHMSA-N OFP 2604 C26H28N3 382.53 2335 2.65 -6.16 3546-41-6 12.05 0 pyrvinium " -INDIGO-08151712102D 29 32 0 0 0 0 0 0 0 0999 V2000 2.1276 -10.4496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1276 -9.6244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8095 -9.1206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4723 -9.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5720 -8.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5242 -9.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7577 -9.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7406 -8.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0573 -7.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5242 -10.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2409 -9.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0430 -9.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2409 -10.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9535 -9.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6717 -9.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9535 -10.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3843 -9.1166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6717 -10.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3843 -8.2913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0969 -9.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3843 -10.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0969 -10.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8095 -9.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8095 -10.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -9.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -10.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2368 -10.7773 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9535 -10.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2368 -11.6025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 22 1 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 M CHG 1 17 1 M END " f 19 5 2 0 0 0 4 NA 3 0 InChI=1S/C26H28N3/c1-19-17-21(20(2)29(19)24-9-7-6-8-10-24)11-13-23-14-12-22-18-25(27(3)4)15-16-26(22)28(23)5/h6-18H,1-5H3/q+1 CN(C)C1=CC=C2C(C=CC(\C=C\C3=C(C)N(C(C)=C3)C3=CC=CC=C3)=[N+]2C)=C1 23 QMHSXPLYMTVAMK-UHFFFAOYSA-N OFM 2606 C22H38O5 382.541 1817 3.07 -4.37 59122-46-2 83.83 0 misoprostol 59 -prost- " -INDIGO-08151712102D 30 30 0 0 0 0 0 0 0 0999 V2000 -2.8040 -0.0587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3231 -0.6999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8738 -1.3918 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0769 -1.1782 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0338 -0.3544 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3419 0.0949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4358 -1.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0175 0.7382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5883 -1.8043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6603 -2.1886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6068 -0.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0338 0.4706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0769 -2.0032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6656 -1.4018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0244 -1.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0244 -2.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6900 -3.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7389 -3.1585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0244 -3.5710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4045 -2.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1190 -3.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8334 -2.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0851 0.1697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8202 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5121 0.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2472 -0.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9391 0.3192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6742 -0.0553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8959 1.1431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3661 0.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 6 0 0 0 4 7 1 1 0 0 0 1 8 2 0 0 0 0 3 9 1 6 0 0 0 3 10 1 1 0 0 0 6 11 1 0 0 0 0 5 12 1 1 0 0 0 4 13 1 6 0 0 0 7 14 2 0 0 0 0 14 15 1 0 0 0 0 16 15 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 11 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 1 0 0 0 0 M END " A synthetic analog of natural prostaglandin E1. It produces a dose-related inhibition of gastric acid and pepsin secretion, and enhances mucosal resistance to injury. It is an effective anti-ulcer agent and also has oxytocic properties. t 0 18 4 0 0 2 14 NA 5 2 InChI=1S/C22H38O5/c1-4-5-14-22(2,26)15-10-12-18-17(19(23)16-20(18)24)11-8-6-7-9-13-21(25)27-3/h10,12,17-18,20,24,26H,4-9,11,13-16H2,1-3H3/b12-10+/t17-,18-,20-,22?/m1/s1 CCCCC(C)(O)C\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC 8 43 OJLOPKGSLYJEMD-URPKTTJQSA-N OFP 2607 C13H19ClN2O5S2 382.87 1666 1.66 -3.24 7195-27-9 106.77 0 mefruside " -INDIGO-08151712102D 23 24 0 0 0 0 0 0 0 0999 V2000 -1.1177 -1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4033 -1.8629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8322 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3112 -1.4514 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4033 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8322 -1.0379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1004 -2.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4873 -1.3572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7226 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1024 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9315 -2.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1690 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 -1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 -3.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4545 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 -3.9264 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4545 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -4.3379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1536 -4.6409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5671 -3.9264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1690 -3.1014 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 2 0 0 0 0 4 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 18 22 2 0 0 0 0 19 23 1 0 0 0 0 M END " A benzene-sulfonamide-furan. It is used as a diuretic that affects the concentrating ability of the KIDNEY, increases SODIUM CHLORIDE excretion, but may not spare POTASSIUM. It inhibits CARBONIC ANHYDRASES and may increase the blood URIC ACID level. t 6 7 0 0 1 0 4 NA 7 1 InChI=1S/C13H19ClN2O5S2/c1-13(6-3-7-21-13)9-16(2)23(19,20)10-4-5-11(14)12(8-10)22(15,17)18/h4-5,8H,3,6-7,9H2,1-2H3,(H2,15,17,18) CN(CC1(C)CCCO1)S(=O)(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O 15 SMNOERSLNYGGOU-UHFFFAOYSA-N 2608 C22H23ClN2O2 382.89 1605 5.05 -4.46 79794-75-5 42.43 1 loratadine 441 -tadine " -INDIGO-08151712102D 27 30 0 0 0 0 0 0 0 0999 V2000 2.4975 -1.0973 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -1.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -2.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -1.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -2.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -2.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0614 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 -2.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7697 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0666 -2.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 -3.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0666 -1.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7790 -2.7555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -3.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7790 -1.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4934 -2.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -4.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -4.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4934 -1.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 -5.2305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 -6.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -6.4690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3603 -6.4690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7831 -6.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -6.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 M END " A second-generation histamine H1 receptor antagonist used in the treatment of allergic rhinitis and urticaria. Unlike most classical antihistamines (HISTAMINE H1 ANTAGONISTS) it lacks central nervous system depressing effects such as drowsiness. f 11 8 3 0 1 1 2 NA 4 0 InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3 CCOC(=O)N1CCC(CC1)=C1C2=CC=C(Cl)C=C2CCC2=C1N=CC=C2 24 426 JCCNYMKQOSZNPW-UHFFFAOYSA-N OFP 2649 C22H29NO5 387.476 2748 4.36 -4.31 39133-31-8 57.23 0 trimebutine " -INDIGO-08151712102D 28 29 0 0 0 0 0 0 0 0999 V2000 -1.7872 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3266 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2141 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9306 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2141 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9306 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9306 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9306 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 26 28 1 0 0 0 0 M END " Proposed spasmolytic with possible local anesthetic action used in gastrointestinal disorders. t 12 9 1 0 0 1 10 NA 6 0 InChI=1S/C22H29NO5/c1-7-22(23(2)3,17-11-9-8-10-12-17)15-28-21(24)16-13-18(25-4)20(27-6)19(14-16)26-5/h8-14H,7,15H2,1-6H3 CCC(COC(=O)C1=CC(OC)=C(OC)C(OC)=C1)(N(C)C)C1=CC=CC=C1 14 LORDFXWUHHSAQU-UHFFFAOYSA-N 4239 C27H31N2NaO6S2 566.66 4503 -4.96999979019165 -6.28000020980835 68238-36-8 120.65 isosulfan blue 5 2,5-disulfobenzylidene-isomer of sulfan blue; RN given refers to Na salt f NA 5 2611 C13H13N5O5S2 383.4 563 0.06 -3.22 68401-81-0 147.21 0 ceftizoxime cef- " -INDIGO-08151712102D 26 28 0 0 0 0 0 0 0 0999 V2000 0.3705 -5.2591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9540 -4.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7790 -4.6757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9540 -3.8507 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7790 -3.8507 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4955 -5.0892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2416 -3.4392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4955 -3.4392 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4955 -5.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2079 -4.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2416 -2.6142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2079 -3.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 -6.3257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2099 -6.3257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9581 -1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9540 -2.2007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7831 -1.9202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2436 -1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -2.3337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0225 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4094 -2.0123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2120 -1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8537 -0.7370 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0911 -1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8813 -1.7503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7790 -3.0257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 5 4 1 0 0 0 0 4 7 1 1 0 0 0 5 8 1 0 0 0 0 5 26 1 6 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 11 16 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 M END " A semisynthetic cephalosporin antibiotic which can be administered intravenously or by suppository. The drug is highly resistant to a broad spectrum of beta-lactamases and is active against a wide range of both aerobic and anaerobic gram-positive and gram-negative organisms. It has few side effects and is reported to be safe and effective in aged patients and in patients with hematologic disorders. f 3 4 6 0 0 4 5 NA 10 3 InChI=1S/C13H13N5O5S2/c1-23-17-7(5-4-25-13(14)15-5)9(19)16-8-10(20)18-6(12(21)22)2-3-24-11(8)18/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22)/b17-7-/t8-,11-/m1/s1 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC=C(N2C1=O)C(O)=O)C1=CSC(N)=N1 19 NNULBSISHYWZJU-LLKWHZGFSA-N OFM 2612 C17H25N3O5S 383.46 2814 0.93 -3.13 66644-81-3 110.96 0 veralipride -pride " -INDIGO-08151712102D 26 27 0 0 0 0 0 0 0 0999 V2000 -0.0471 -2.0689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7620 -2.4807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -1.2434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6678 -2.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4769 -2.0689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3848 -2.0689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6678 -3.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1918 -2.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3848 -1.2434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0976 -2.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3848 -3.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8453 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4602 -3.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0997 -0.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8125 -2.0689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0976 -3.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3848 -4.5455 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8453 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5295 -2.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2919 -3.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5274 -2.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6698 -4.9573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7965 -5.2604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2103 -4.5455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1304 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4155 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 8 5 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 15 21 1 0 0 0 0 17 22 1 0 0 0 0 17 23 2 0 0 0 0 17 24 2 0 0 0 0 18 25 1 0 0 0 0 19 20 1 0 0 0 0 25 26 2 0 0 0 0 M END " used in treatment of menopausal disorders; RN given refers to parent cpd t 6 8 3 0 0 1 8 NA 8 2 InChI=1S/C17H25N3O5S/c1-4-7-20-8-5-6-12(20)11-19-17(21)14-9-13(26(18,22)23)10-15(24-2)16(14)25-3/h4,9-10,12H,1,5-8,11H2,2-3H3,(H,19,21)(H2,18,22,23) COC1=CC(=CC(C(=O)NCC2CCCN2CC=C)=C1OC)S(N)(=O)=O 15 RYJXBGGBZJGVQF-UHFFFAOYSA-N 2613 C17H25N3O5S 383.46 1709 -2.29 -1.83 96036-03-2 110.18 0 meropenem 29 -penem " -INDIGO-01021810582D 27 29 0 0 1 0 0 0 0 0999 V2000 0.5483 -1.7471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6773 -0.9323 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1477 -0.9323 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7310 -1.5156 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5279 -1.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5175 -2.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1477 -0.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7310 0.4761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6773 -0.1073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4620 0.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7169 0.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1649 1.5454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5239 1.1038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9469 -0.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7719 -0.5198 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1844 -1.2343 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0049 -1.3205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1764 -2.1275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4619 -2.5400 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8488 -1.9879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3757 -3.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0431 -3.8454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6220 -3.6960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5358 -4.5165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9546 -3.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4620 -1.1872 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7169 -1.9718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 3 4 1 1 0 0 0 4 5 1 0 0 0 0 4 6 1 6 0 0 0 3 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 10 14 2 0 0 0 0 14 15 1 0 0 0 0 16 15 1 6 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 16 20 1 0 0 0 0 19 21 1 6 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 14 26 1 0 0 0 0 2 26 1 0 0 0 0 26 27 1 6 0 0 0 M END " an antibacterial drug readily penetrates the cell wall of most Gram-positive and Gram-negative bacteria to reach penicillin-binding-protein (PBP) targets, the bactericidal activity of meropenem results from the inhibition of cell wall synthesis f 0 12 5 0 0 3 5 NA 8 3 InChI=1S/C17H25N3O5S/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4/h7-12,18,21H,5-6H2,1-4H3,(H,24,25)/t7-,8-,9+,10+,11-,12-/m1/s1 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(S[C@@H]3CN[C@@H](C3)C(=O)N(C)C)=C(N2C1=O)C(O)=O 16 15 DMJNNHOOLUXYBV-PQTSNVLCSA-N OFP 2614 C21H29N5O2 383.496 2563 1.95 -2.54 87760-53-0 69.64 0 tandospirone -spirone " -INDIGO-08151712102D 32 36 0 0 0 0 0 0 0 0999 V2000 -2.8678 -2.3885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8678 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5745 -3.6257 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1590 -3.6257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5745 -4.4512 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2833 -3.2140 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4441 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1590 -4.4512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2833 -4.8650 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8981 -4.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9900 -3.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7292 -3.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5752 -5.0350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9900 -4.4512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0143 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7006 -3.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4155 -3.2140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1324 -3.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4155 -2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8453 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1324 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8453 -2.3885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5602 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2751 -2.3885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5602 -1.1492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9900 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2751 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9900 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5745 -2.8002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5745 -5.2767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2833 -2.3885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2833 -5.6905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 3 29 1 6 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 8 1 0 0 0 0 9 5 1 0 0 0 0 5 30 1 6 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 31 1 1 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 32 1 1 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 28 2 0 0 0 0 M END " f 4 15 2 0 0 2 6 NA 7 0 InChI=1S/C21H29N5O2/c27-19-17-15-4-5-16(14-15)18(17)20(28)26(19)9-2-1-8-24-10-12-25(13-11-24)21-22-6-3-7-23-21/h3,6-7,15-18H,1-2,4-5,8-14H2/t15-,16+,17+,18- O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1 24 CEIJFEGBUDEYSX-FZDBZEDMSA-N 2615 C21H25N3O2S 383.51 2337 2.99 -3.98 111974-69-7 48.3 0 quetiapine 402 -apine " -INDIGO-08151712102D 27 30 0 0 0 0 0 0 0 0999 V2000 0.0386 -6.8751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7531 -6.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4675 -6.8751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1820 -6.4626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8965 -6.8751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6110 -6.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3254 -6.8751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0399 -6.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7544 -6.8751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7544 -7.7001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0399 -8.1126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3254 -7.7001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4688 -8.1126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1505 -7.6478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9388 -7.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4532 -7.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2690 -7.3689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5704 -8.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0560 -8.7819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2402 -8.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8277 -9.3734 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.0120 -9.4964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8284 -10.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0400 -10.5439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4353 -9.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6188 -9.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4072 -8.9353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 13 27 1 0 0 0 0 22 27 1 0 0 0 0 M END " A dibenzothiazepine and ANTIPSYCHOTIC AGENT that targets the SEROTONIN 5-HT2 RECEPTOR; HISTAMINE H1 RECEPTOR, adrenergic alpha1 and alpha2 receptors, as well as the DOPAMINE D1 RECEPTOR and DOPAMINE D2 RECEPTOR. It is used in the treatment of SCHIZOPHRENIA; BIPOLAR DISORDER and DEPRESSIVE DISORDER. f 12 8 1 0 0 1 5 NA 5 1 InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2 OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12 22 169 URKOMYMAXPYINW-UHFFFAOYSA-N OFP 2616 C12H21N3O5S3 383.5 396 0.33 -2.73 138890-62-7 118.8 0 brinzolamide 2 " -INDIGO-08151712102D 23 24 0 0 0 0 0 0 0 0999 V2000 -0.1495 -0.8009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.4524 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8993 -0.8296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -1.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.8641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -2.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7883 -1.4524 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -1.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -2.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -3.1034 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5032 -2.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -1.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -1.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -3.9289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -1.4524 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -1.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -4.3407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9330 -1.8641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6299 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8043 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -1.8641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -3.9289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9330 -1.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 10 6 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 10 9 1 0 0 0 0 10 14 1 1 0 0 0 11 12 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 15 20 2 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 21 23 1 0 0 0 0 M END " an antiglaucoma agent f 4 8 0 0 0 0 7 NA 8 2 InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/m0/s1 CCN[C@H]1CN(CCCOC)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O 14 2 HCRKCZRJWPKOAR-JTQLQIEISA-N OFP 4269 Fe2O12S3 399.86 4529 10028-22-5 80.26 ferric sulfate 1 f NA 1 2617 C24H33NO3 383.532 1870 5.44 -5.78 31329-57-4 38.77 1 naftidrofuryl " -INDIGO-08151712102D 28 30 0 0 0 0 0 0 0 0999 V2000 1.7871 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -3.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -4.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0747 -4.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -1.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.7452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -3.9837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -5.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -3.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0747 -5.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1208 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3235 -2.0144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -5.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -5.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9264 -4.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7104 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9785 -1.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -2.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9264 -5.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -3.1587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -2.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -3.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -4.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 2 0 0 0 0 12 19 1 0 0 0 0 13 17 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 18 23 1 0 0 0 0 19 23 2 0 0 0 0 20 21 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 M END " A drug used in the management of peripheral and cerebral vascular disorders. It is claimed to enhance cellular oxidative capacity and to be a spasmolytic. (From Martindale, The Extra Pharmacopoeia, 30th ed, p1310) It may also be an antagonist at 5HT-2 serotonin receptors. f 10 13 1 0 0 1 11 NA 4 0 InChI=1S/C24H33NO3/c1-3-25(4-2)14-16-28-24(26)21(18-22-12-8-15-27-22)17-20-11-7-10-19-9-5-6-13-23(19)20/h5-7,9-11,13,21-22H,3-4,8,12,14-18H2,1-2H3 CCN(CC)CCOC(=O)C(CC1CCCO1)CC1=CC=CC2=CC=CC=C12 17 KBAFPSLPKGSANY-UHFFFAOYSA-N 2618 C24H33NO3 383.532 805 5.66 -5.58 3579-62-2 38.77 1 denaverine -verine " -INDIGO-08151712102D 28 29 0 0 0 0 0 0 0 0999 V2000 0.9566 -3.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9566 -2.6691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2438 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6715 -3.9064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 -3.9064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6715 -2.2553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2438 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9566 -3.2140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6715 -4.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3885 -3.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4711 -3.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 -4.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6715 -1.4298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9566 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3885 -5.1457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1013 -3.9064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1881 -3.9064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4711 -5.1457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3864 -1.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9566 -1.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6715 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1013 -4.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1881 -4.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1013 -1.4298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2438 -1.4298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3864 -1.5630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1013 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3864 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 15 22 2 0 0 0 0 16 22 1 0 0 0 0 17 23 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 M END " f 12 11 1 0 0 1 12 NA 4 0 InChI=1S/C24H33NO3/c1-5-20(6-2)19-28-24(21-13-9-7-10-14-21,22-15-11-8-12-16-22)23(26)27-18-17-25(3)4/h7-16,20H,5-6,17-19H2,1-4H3 CCC(CC)COC(C(=O)OCCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1 14 FPTOUQZVCUIPHY-UHFFFAOYSA-N 2619 C26H41NO 383.62 1674 8.76 -6.95 14417-88-0 29.1 1 melinamide " -INDIGO-08151712102D 28 28 0 0 0 0 0 0 0 0999 V2000 2.8677 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1528 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4379 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1528 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7229 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0080 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7069 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4218 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1367 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8516 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5665 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3920 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1090 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8238 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6494 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3643 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0792 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7941 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5090 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2239 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5817 -1.5614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2966 -1.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5808 -0.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0111 -1.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2966 -2.7982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0111 -3.2107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7255 -2.7982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7255 -1.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 21 1 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 24 28 2 0 0 0 0 24 22 1 0 0 0 0 22 25 2 0 0 0 0 M END " t 6 15 5 0 0 1 16 NA 2 1 InChI=1S/C26H41NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(28)27-24(2)25-21-18-17-19-22-25/h7-8,10-11,17-19,21-22,24H,3-6,9,12-16,20,23H2,1-2H3,(H,27,28)/b8-7-,11-10- CCCCC\C=C/C\C=C/CCCCCCCC(=O)NC(C)C1=CC=CC=C1 10 RWIUTHWKQHRQNP-NQLNTKRDSA-N 2620 C11H14ClN3O4S3 383.88 140 1.05 -2.96 5588-16-9 118.36 0 altizide -tizide " -INDIGO-08151712102D 22 23 0 0 0 0 0 0 0 0999 V2000 -0.8900 -3.0300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -2.3978 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1719 -3.0300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -1.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3539 -1.9825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -1.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7840 -2.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3539 -1.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -0.7365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7840 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4960 -1.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -0.7386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4960 -1.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2100 -2.3957 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7820 -1.1518 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2100 -0.7386 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9240 -1.9825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6212 -3.1098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7967 -3.1098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4960 -0.7386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2100 -1.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9240 -0.7386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 8 5 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 14 19 2 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 M END " t 6 3 2 0 1 0 5 NA 7 3 InChI=1S/C11H14ClN3O4S3/c1-2-3-20-6-11-14-8-4-7(12)9(21(13,16)17)5-10(8)22(18,19)15-11/h2,4-5,11,14-15H,1,3,6H2,(H2,13,16,17) NS(=O)(=O)C1=CC2=C(NC(CSCC=C)NS2(=O)=O)C=C1Cl 16 VGLGVJVUHYTIIU-UHFFFAOYSA-N 2621 C19H25BN4O4 384.24 391 0.8 -3.86 179324-69-7 124.44 0 bortezomib 3 -zomib " -INDIGO-08151712102D 28 29 0 0 1 0 0 0 0 0999 V2000 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -6.1875 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 9 17 1 6 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 5 26 1 6 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 M END " A pyrazine and boronic acid derivative that functions as a reversible PROTEASOME INHIBITOR. It is used as an ANTINEOPLASTIC AGENT in the treatment of MULTIPLE MYELOMA and MANTLE CELL LYMPHOMA. f 10 7 2 0 0 2 9 NA 8 4 InChI=1S/C19H25BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17-/m0/s1 CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O 16 3 GXJABQQUPOEUTA-RDJZCZTQSA-N OFP 2622 C18H19Cl2NO4 384.25 1142 5.3 -4.73 72509-76-3 64.63 1 felodipine 47 -dipine " -INDIGO-08151712102D 25 26 0 0 0 0 0 0 0 0999 V2000 0.7288 -4.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4432 -3.6193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7288 -4.8558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7206 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1577 -4.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7206 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4371 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8721 -3.6193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4371 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4371 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1495 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4371 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1495 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7063 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1495 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7226 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8640 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7063 -3.2120 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7063 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8721 -1.1362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -2.3870 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 6 4 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 12 14 1 0 0 0 0 13 17 1 0 0 0 0 13 18 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 2 0 0 0 0 17 23 1 0 0 0 0 21 24 1 0 0 0 0 21 25 2 0 0 0 0 22 25 1 0 0 0 0 M END " A dihydropyridine calcium antagonist with positive inotropic effects. It lowers blood pressure by reducing peripheral vascular resistance through a highly selective action on smooth muscle in arteriolar resistance vessels. t 6 6 6 0 2 2 6 NA 5 1 InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3 CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC 16 20 RZTAMFZIAATZDJ-UHFFFAOYSA-N OFP 2632 C25H36O3 384.56 1061 7.38 -6.36 4956-37-0 46.53 1 estradiol enanthate estr- " -INDIGO-08151712102D 31 34 0 0 0 0 0 0 0 0999 V2000 -0.7208 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7208 -3.2150 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7208 -4.0484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0061 -2.7993 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4334 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4334 -4.4641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7065 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7065 -3.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1460 -3.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1460 -4.0484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4334 -5.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8587 -4.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1460 -5.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8587 -5.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5713 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5713 -5.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2839 -4.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2839 -5.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5672 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9986 -5.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2819 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9965 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4334 -3.6388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1460 -4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7208 -4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 31 1 6 0 0 0 4 8 1 1 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 29 1 1 0 0 0 7 9 1 0 0 0 0 8 13 1 0 0 0 0 11 10 1 0 0 0 0 11 14 1 0 0 0 0 11 30 1 6 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 2 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 18 1 0 0 0 0 16 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 M END " f 6 18 1 0 0 1 7 NA 3 1 InChI=1S/C25H36O3/c1-3-4-5-6-7-24(27)28-23-13-12-22-21-10-8-17-16-18(26)9-11-19(17)20(21)14-15-25(22,23)2/h9,11,16,20-23,26H,3-8,10,12-15H2,1-2H3/t20-,21-,22+,23+,25+/m1/s1 CCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=C(C=CC(O)=C4)[C@H]3CC[C@]12C 22 RFWTZQAOOLFXAY-BZDYCCQFSA-N OFP 2623 C19H28O8 384.425 247 2.93 -2.75 88495-63-0 100.52 0 artesunate arte- " -INDIGO-08151712102D 30 33 0 0 0 0 0 0 0 0999 V2000 0.9274 -5.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9274 -4.5596 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6440 -4.1458 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2107 -4.1477 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6403 -3.3144 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3588 -4.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4458 -4.5258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2107 -3.3182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9236 -2.9024 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3551 -2.9024 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3374 -2.5526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0736 -4.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1023 -4.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9236 -2.0748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3551 -2.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0736 -3.3144 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8020 -1.9845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7588 -4.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1023 -3.3896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2396 -1.3111 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0691 -1.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7301 -2.9363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4171 -4.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8258 -0.6772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0736 -4.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7301 -4.1477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0736 -5.2838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9236 -3.6605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3551 -3.6605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6440 -4.9039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 3 30 1 6 0 0 0 4 7 1 6 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 10 5 1 0 0 0 0 5 11 1 6 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 9 8 1 0 0 0 0 9 14 1 0 0 0 0 9 28 1 1 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 29 1 6 0 0 0 11 17 1 0 0 0 0 16 12 1 0 0 0 0 13 18 1 0 0 0 0 13 19 2 0 0 0 0 20 14 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 6 0 0 0 18 23 1 0 0 0 0 20 17 1 0 0 0 0 20 21 1 0 0 0 0 20 24 1 6 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 M END " A water-soluble, semi-synthetic derivative of the sesquiterpene lactone artemisinin with anti-malarial, anti-schistosomiasis, antiviral, and potential anti-neoplastic activities. Artesunate (AS) contains an endoperoxide bridge that is activated by heme iron, resulting in the generation of free radicals that alkylate parasite proteins and ultimately lead to cell death. Dihydroartemisinin (DHA, also known as artenimol), the active metabolite of artesunate, was found to specifically increase oxidative stress in P. falciparum-infected erythrocytes but not uninfected cells, by reduction of antioxidants. f 0 17 2 0 0 2 5 NA 8 1 InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)/t10-,11-,12+,13+,16-,17-,18-,19-/m1/s1 C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OC(=O)CCC(O)=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4 22 FIHJKUPKCHIPAT-AHIGJZGOSA-N ONP 2624 C15H16N2O6S2 384.42 2656 1.28 -3.73 34787-01-4 124.01 0 ticarcillin -cillin " -INDIGO-08151712102D 26 28 0 0 0 0 0 0 0 0999 V2000 -0.4524 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1669 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2620 -2.3870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8813 -1.9734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1669 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0870 -2.3870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2620 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8813 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5958 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0870 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7933 -1.9734 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3214 -3.7933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5958 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1669 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8639 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2509 -1.8813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.2120 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5016 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6951 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9326 -2.3870 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0870 -1.5620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9141 -1.6725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3266 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 2 1 1 0 0 0 2 5 2 0 0 0 0 3 1 1 1 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 24 1 6 0 0 0 7 10 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 9 16 2 0 0 0 0 17 10 1 0 0 0 0 11 18 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 6 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 M END " An antibiotic derived from penicillin similar to CARBENICILLIN in action. f 4 7 4 0 0 4 5 NA 8 3 InChI=1S/C15H16N2O6S2/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t7-,8-,9+,12-/m1/s1 CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(O)=O)C3=CSC=C3)C(=O)N2[C@H]1C(O)=O 18 OHKOGUYZJXTSFX-KZFFXBSXSA-N OFM 2626 C24H32O4 384.516 3523 3.14000010490418 -5.05 465-39-4 59.06 0 bufogenin " -INDIGO-08151712102D 31 36 0 0 0 0 0 0 0 0999 V2000 1.4248 -3.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -4.4525 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4248 -5.2837 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1372 -4.0370 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7124 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 -5.2837 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7124 -5.6993 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1372 -5.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 -4.4525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.4525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.2837 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7124 -6.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -5.6993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -6.9460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -4.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -6.5304 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4248 -5.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -6.9460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 -5.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 -6.5304 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8517 -6.9439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -4.8743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.1087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -7.3554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 7 3 1 0 0 0 0 3 8 1 1 0 0 0 4 9 1 0 0 0 0 4 10 1 1 0 0 0 5 11 1 0 0 0 0 6 8 1 1 0 0 0 6 9 1 0 0 0 0 12 7 1 0 0 0 0 7 13 1 0 0 0 0 7 29 1 1 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 12 11 1 0 0 0 0 12 16 1 0 0 0 0 12 30 1 6 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 1 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 21 17 1 0 0 0 0 18 23 1 0 0 0 0 19 23 1 0 0 0 0 21 24 1 0 0 0 0 21 31 1 1 0 0 0 22 25 1 0 0 0 0 23 26 2 0 0 0 0 27 24 1 0 0 0 0 27 25 1 0 0 0 0 27 28 1 1 0 0 0 M END " respiratory stimulant; from toad; structure f 0 19 5 0 0 1 1 NA 4 1 InChI=1S/C24H32O4/c1-22-9-7-16(25)11-15(22)4-5-18-17(22)8-10-23(2)19(12-20-24(18,23)28-20)14-3-6-21(26)27-13-14/h3,6,13,15-20,25H,4-5,7-12H2,1-2H3/t15-,16+,17+,18-,19-,20-,22+,23-,24-/m1/s1 C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]34C)[C@]11O[C@@H]1C[C@@H]2C1=COC(=O)C=C1 28 ATLJNLYIJOCWJE-CWMZOUAVSA-N 2629 C24H32O4 384.516 1060 5.8 -6.36 113-38-2 52.6 1 estradiol dipropionate estr- " -INDIGO-08151712102D 31 34 0 0 0 0 0 0 0 0999 V2000 1.7836 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7836 -3.2149 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7836 -4.0484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4962 -2.7992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0710 -2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0710 -4.4640 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2088 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2088 -3.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -3.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -4.0484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0710 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2108 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3543 -4.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -5.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9255 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2108 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3543 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6402 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 -5.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7815 -4.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7815 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -5.7070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9255 -5.7070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 -4.4702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6402 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0710 -3.6388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7836 -4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 31 1 6 0 0 0 4 8 1 1 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 29 1 1 0 0 0 7 9 1 0 0 0 0 8 13 1 0 0 0 0 11 10 1 0 0 0 0 11 14 1 0 0 0 0 11 30 1 6 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 2 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 18 1 0 0 0 0 16 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 M END " f 6 16 2 0 0 2 6 NA 4 0 InChI=1S/C24H32O4/c1-4-22(25)27-16-7-9-17-15(14-16)6-8-19-18(17)12-13-24(3)20(19)10-11-21(24)28-23(26)5-2/h7,9,14,18-21H,4-6,8,10-13H2,1-3H3/t18-,19-,20+,21+,24+/m1/s1 CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=C(C=CC(OC(=O)CC)=C4)[C@H]3CC[C@]12C 24 JQIYNMYZKRGDFK-RUFWAXPRSA-N OFP 2630 C23H32N2O3 384.52 2864 2.15 -3.29 34758-83-3 45.17 0 zipeprol " -INDIGO-08151712102D 28 30 0 0 0 0 0 0 0 0999 V2000 2.5016 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9326 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9326 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 M END " f 12 11 0 0 0 0 9 NA 5 1 InChI=1S/C23H32N2O3/c1-27-22(19-9-5-3-6-10-19)18-25-15-13-24(14-16-25)17-21(26)23(28-2)20-11-7-4-8-12-20/h3-12,21-23,26H,13-18H2,1-2H3 COC(CN1CCN(CC(O)C(OC)C2=CC=CC=C2)CC1)C1=CC=CC=C1 16 VSTNNAYSCJQCQI-UHFFFAOYSA-N 2631 C22H28N2O2S 384.54 3431 4.15 -4.52 13093-88-4 35.94 0 perimetazine " -INDIGO-08151712102D 27 30 0 0 0 0 0 0 0 0999 V2000 5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 5 14 1 0 0 0 0 14 15 1 0 0 0 0 16 15 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 19 25 1 0 0 0 0 6 26 1 0 0 0 0 26 27 2 0 0 0 0 3 27 1 0 0 0 0 M END " t 12 10 0 0 0 0 5 NA 4 1 InChI=1S/C22H28N2O2S/c1-16(14-23-11-9-17(25)10-12-23)15-24-19-5-3-4-6-21(19)27-22-8-7-18(26-2)13-20(22)24/h3-8,13,16-17,25H,9-12,14-15H2,1-2H3 COC1=CC2=C(SC3=CC=CC=C3N2CC(C)CN2CCC(O)CC2)C=C1 20 WYRWAVVTDKZRIJ-UHFFFAOYSA-N 2633 C20H36N2O3S 384.58 1412 3.78 -4.91 122647-31-8 69.64 0 ibutilide 2 -ilide " -INDIGO-08151712102D 26 26 0 0 0 0 0 0 0 0999 V2000 -1.7861 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -1.1478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2121 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9282 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2121 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9282 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6422 -3.6213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3562 -3.2101 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2141 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0702 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7675 -2.4940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9429 -2.4940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9282 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6422 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3562 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0702 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 18 22 2 0 0 0 0 19 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M END " t 6 14 0 0 0 0 13 NA 5 2 InChI=1S/C20H36N2O3S/c1-4-6-7-8-9-16-22(5-2)17-10-11-20(23)18-12-14-19(15-13-18)21-26(3,24)25/h12-15,20-21,23H,4-11,16-17H2,1-3H3 CCCCCCCN(CC)CCCC(O)C1=CC=C(NS(C)(=O)=O)C=C1 9 2 ALOBUEHUHMBRLE-UHFFFAOYSA-N OFP 2635 C19H19N3O6 385.376 1934 3.04 -4.49 75530-68-6 131.56 0 nilvadipine -dipine " -INDIGO-08151712102D 28 29 0 0 0 0 0 0 0 0999 V2000 0.3665 -4.2950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3665 -5.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0809 -3.8835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 -3.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0809 -5.5335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 -3.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -4.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -2.6593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3603 -2.6593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -5.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7831 -3.8958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7831 -3.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3603 -1.8343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -5.9593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -0.7472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 -0.7472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -2.6593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7892 -2.6593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.4207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5057 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5037 -3.0708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7892 -1.8343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2202 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5057 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5037 -3.8958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2182 -2.6593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 6 4 1 0 0 0 0 4 7 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 3 0 0 0 0 11 13 1 0 0 0 0 12 17 1 0 0 0 0 12 18 2 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 17 22 1 0 0 0 0 20 23 1 0 0 0 0 20 24 2 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 M CHG 2 23 1 28 -1 M END " t 6 6 6 1 0 2 7 NA 9 1 InChI=1S/C19H19N3O6/c1-10(2)28-19(24)15-11(3)21-14(9-20)17(18(23)27-4)16(15)12-6-5-7-13(8-12)22(25)26/h5-8,10,16,21H,1-4H3 COC(=O)C1=C(NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C)C#N 18 FAIIFDPAEUKBEP-UHFFFAOYSA-N 2636 C20H27N5O3 385.468 287 2.03 -2.33 2016-63-9 81.91 0 bamifylline -fylline " -INDIGO-08151712102D 28 30 0 0 0 0 0 0 0 0999 V2000 0.7186 -3.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7186 -4.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -2.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4330 -4.4362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1474 -4.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4330 -5.2612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8619 -4.4362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -5.6604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8619 -2.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5743 -4.0226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8619 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5764 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5764 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8558 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8558 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 13 19 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 21 25 2 0 0 0 0 23 26 1 0 0 0 0 24 27 2 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 M END " f 9 9 2 0 0 2 8 NA 8 1 InChI=1S/C20H27N5O3/c1-4-24(12-13-26)10-11-25-16(14-15-8-6-5-7-9-15)21-18-17(25)19(27)23(3)20(28)22(18)2/h5-9,26H,4,10-14H2,1-3H3 CCN(CCO)CCN1C(CC2=CC=CC=C2)=NC2=C1C(=O)N(C)C(=O)N2C 18 VVUYEFBRTFASAH-UHFFFAOYSA-N 2637 C21H23NO4S 385.48 60 3.85 -5.34 81110-73-8 72.47 0 racecadotril -dotril " -INDIGO-08151712102D 27 28 0 0 0 0 0 0 0 0999 V2000 -1.7872 -2.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -2.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.6470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.8834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -0.7370 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -1.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 -3.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -3.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 -1.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -2.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -1.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -3.0584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.8220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -3.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -3.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9326 -2.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9326 -4.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -3.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -3.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 M END " A potent inhibitor of membrane metalloendopeptidase (ENKEPHALINASE). Thiorphan potentiates morphine-induced ANALGESIA and attenuates naloxone-precipitated withdrawal symptoms. t 12 6 3 0 0 3 11 NA 5 1 InChI=1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25) CC(=O)SCC(CC1=CC=CC=C1)C(=O)NCC(=O)OCC1=CC=CC=C1 17 ODUOJXZPIYUATO-UHFFFAOYSA-N 2638 C21H31N5O2 385.512 437 2.24 -2.82 36505-84-7 69.64 0 buspirone 226 -spirone " -INDIGO-08151712102D 28 31 0 0 0 0 0 0 0 0999 V2000 2.1188 -2.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5200 -2.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3512 -2.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1024 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7667 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3880 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5200 -4.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3512 -4.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2417 -4.2785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2417 -2.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6735 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1065 -5.0523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0421 -4.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0134 -3.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0409 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7554 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4699 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4699 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1843 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1843 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8988 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8988 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6132 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3277 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6132 -1.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0421 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3277 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0421 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 28 2 0 0 0 0 M END " An anxiolytic agent and serotonin receptor agonist belonging to the azaspirodecanedione class of compounds. Its structure is unrelated to those of the BENZODIAZAPINES, but it has an efficacy comparable to DIAZEPAM. f 4 15 2 0 0 2 6 NA 7 0 InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2 O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1 22 150 QWCRAEMEVRGPNT-UHFFFAOYSA-N OFP 2639 C13H13F2N6O4P 386.256 1242 -0.84 -2.49 194798-83-9 128.18 0 fosfluconazole -conazole " -INDIGO-08151712102D 26 28 0 0 0 0 0 0 0 0999 V2000 0.4033 -2.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4033 -1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1177 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3112 -2.3337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3112 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1177 -1.5087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1177 -3.9837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3112 -1.4658 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.0236 -2.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3112 -3.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3859 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7728 -2.0123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7687 -4.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4360 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1362 -1.4658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4115 -1.0645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7226 -0.7513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0236 -1.9202 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7401 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0236 -4.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2171 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4545 -1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5128 -5.2652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 -5.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7401 -3.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4545 -4.3952 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 2 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 2 0 0 0 0 11 21 2 0 0 0 0 12 22 2 0 0 0 0 13 23 2 0 0 0 0 14 24 2 0 0 0 0 19 25 2 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 M END " prodrug of fluconazole f 10 3 0 0 2 0 7 NA 10 2 InChI=1S/C13H13F2N6O4P/c14-10-1-2-11(12(15)3-10)13(25-26(22,23)24,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9H,4-5H2,(H2,22,23,24) OP(O)(=O)OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1 18 GHJWNRRCRIGGIO-UHFFFAOYSA-N 2640 C12H22N2O8S2 386.43 3475 -0.61 -2.12 2608-24-4 127.36 0 piposulfan -sulfan " -INDIGO-08151712102D 24 24 0 0 0 0 0 0 0 0999 V2000 1.4264 -1.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1407 -1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4264 -0.7367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7122 -1.9729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8549 -1.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7122 -2.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5692 -1.9729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7163 -1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2834 -1.5615 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7163 -2.7976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9997 -1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6968 -0.8452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8720 -0.8452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4305 -3.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1448 -2.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4305 -4.0358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8590 -3.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5732 -2.7976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2875 -3.2110 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.0017 -2.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7009 -3.9253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8761 -3.9253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 21 24 2 0 0 0 0 M END " f 0 10 2 0 0 2 8 NA 10 0 InChI=1S/C12H22N2O8S2/c1-23(17,18)21-9-3-11(15)13-5-7-14(8-6-13)12(16)4-10-22-24(2,19)20/h3-10H2,1-2H3 CS(=O)(=O)OCCC(=O)N1CCN(CC1)C(=O)CCOS(C)(=O)=O 14 NUKCGLDCWQXYOQ-UHFFFAOYSA-N 2641 C23H30O5 386.488 217 2.87 -4.53 7753-60-8 80.67 0 anecortave -cort- " -INDIGO-08151712102D 30 33 0 0 0 0 0 0 0 0999 V2000 0.3522 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 -3.2149 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3522 -4.0484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0669 -2.7992 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3604 -2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3604 -4.4640 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7795 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -2.3876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7795 -3.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -3.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3604 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3502 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -4.4640 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0730 -5.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2108 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -5.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 -4.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9255 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2108 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9255 -5.7070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3604 -3.6388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 -4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 30 1 6 0 0 0 4 8 1 1 0 0 0 4 9 1 6 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 29 1 1 0 0 0 7 10 1 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 11 12 2 0 0 0 0 16 12 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 16 19 1 1 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 17 20 1 0 0 0 0 18 22 1 0 0 0 0 20 23 2 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 22 26 2 0 0 0 0 23 27 1 0 0 0 0 24 27 1 0 0 0 0 27 28 2 0 0 0 0 M END " f 0 16 7 0 0 3 4 NA 5 1 InChI=1S/C23H30O5/c1-14(24)28-13-20(26)23(27)11-8-19-17-5-4-15-12-16(25)6-9-21(15,2)18(17)7-10-22(19,23)3/h7,12,17,19,27H,4-6,8-11,13H2,1-3H3/t17-,19+,21+,22+,23+/m1/s1 CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@]12C 24 YUWPMEXLKGOSBF-GACAOOTBSA-N 4384 C14H21NO2 235.327 4638 4.57 -2.61 21245-01-2 29.54 0 Padimate A 1 " -INDIGO-08151712132D 17 17 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4278 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4278 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5745 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -3.2140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5745 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -4.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 M END " combined with PABA in Spectraban 15 lotion & with indomethacin in Spectraban 5.6 lotion f 6 7 1 0 0 1 6 NA 3 0 InChI=1S/C14H21NO2/c1-11(2)9-10-17-14(16)12-5-7-13(8-6-12)15(3)4/h5-8,11H,9-10H2,1-4H3 CC(C)CCOC(=O)C1=CC=C(C=C1)N(C)C 8 1 OFSAUHSCHWRZKM-UHFFFAOYSA-N 2642 C25H26N2O2 386.495 3768 5.49 -4.16 53-31-6 24.94 1 medibazine -rizine " -INDIGO-08151712102D 29 33 0 0 0 0 0 0 0 0999 V2000 -2.1433 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8598 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2887 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8598 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2887 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5743 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 29 1 0 0 0 0 M END " f 18 7 0 0 0 0 5 NA 4 0 InChI=1S/C25H26N2O2/c1-3-7-21(8-4-1)25(22-9-5-2-6-10-22)27-15-13-26(14-16-27)18-20-11-12-23-24(17-20)29-19-28-23/h1-12,17,25H,13-16,18-19H2 C(N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC2=C(OCO2)C=C1 26 ORAUEDBBTFLQSK-UHFFFAOYSA-N 2644 C22H30N2O2S 386.55 2491 3.59 -4.51 56030-54-7 32.78 0 sufentanil 6 -fentanil " -INDIGO-08151712102D 27 29 0 0 0 0 0 0 0 0999 V2000 1.7401 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4545 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4545 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3091 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4545 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1710 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1690 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3112 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3091 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4033 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1710 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8835 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4115 -1.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4033 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8835 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1177 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8322 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5467 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8148 -4.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2018 -3.1178 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6460 -4.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8835 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 2 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 27 2 0 0 0 0 M END " An opioid analgesic that is used as an adjunct in anesthesia, in balanced anesthesia, and as a primary anesthetic agent. f 10 11 1 0 0 1 8 NA 4 0 InChI=1S/C22H30N2O2S/c1-3-21(25)24(19-8-5-4-6-9-19)22(18-26-2)12-15-23(16-13-22)14-11-20-10-7-17-27-20/h4-10,17H,3,11-16,18H2,1-2H3 CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1 17 4 GGCSSNBKKAUURC-UHFFFAOYSA-N OFP 2645 C21H26N2OS2 386.57 1712 4.64 -3.7 5588-33-0 23.55 0 mesoridazine " -INDIGO-08151712102D 27 30 0 0 0 0 0 0 0 0999 V2000 3.1052 1.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8197 1.9514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5341 1.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5341 0.7139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8197 0.3014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1052 0.7139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3907 0.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3907 -0.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6763 -0.9361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9618 -0.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9618 0.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2473 0.7139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4672 0.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4672 -0.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2473 -0.9361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2473 -1.7611 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9618 -2.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6763 -1.7611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3907 -2.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3907 -2.9986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6763 -3.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9618 -2.9986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1052 -3.4111 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8197 -2.9986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1052 -4.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8197 -0.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1052 -0.1111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 5 1 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 9 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 M END " A phenothiazine antipsychotic with effects similar to CHLORPROMAZINE. t 12 9 0 0 0 0 4 NA 3 0 InChI=1S/C21H26N2OS2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(26(2)24)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3 CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)=O 21 SLVMESMUVMCQIY-UHFFFAOYSA-N OFM 2646 C17H11ClF4N2S 386.79 2336 3.89 -5.22 36735-22-5 15.6 0 quazepam 2 -azepam " -INDIGO-08151712102D 25 27 0 0 0 0 0 0 0 0999 V2000 -0.7145 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.6879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.8629 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8404 -0.7370 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0154 -0.7370 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.6879 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2866 -4.6880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -4.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1157 -4.6880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4279 -5.0995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4422 -5.9224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1341 -4.6737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.3379 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2723 -6.3360 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1648 -6.3237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8568 -5.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8711 -5.8999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 12 16 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 18 2 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 M END " f 12 3 2 0 5 2 3 NA 2 0 InChI=1S/C17H11ClF4N2S/c18-10-5-6-14-12(7-10)16(11-3-1-2-4-13(11)19)23-8-15(25)24(14)9-17(20,21)22/h1-7H,8-9H2 FC1=C(C=CC=C1)C1=NCC(=S)N(CC(F)(F)F)C2=CC=C(Cl)C=C12 18 2 IKMPWMZBZSAONZ-UHFFFAOYSA-N OFP 2647 C15H19BrN2O5 387.23 3332 1.36 -3.83 78266-06-5 106.94 0 mebrofenin 3 -fenin " -INDIGO-08151712102D 23 23 0 0 0 0 0 0 0 0999 V2000 -0.3562 -4.4485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7831 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7831 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7831 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7831 -1.9735 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2141 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2141 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3644 -1.9612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 18 23 2 0 0 0 0 M END " f 6 6 3 0 1 3 7 NA 7 3 InChI=1S/C15H19BrN2O5/c1-8-4-9(2)15(10(3)14(8)16)17-11(19)5-18(6-12(20)21)7-13(22)23/h4H,5-7H2,1-3H3,(H,17,19)(H,20,21)(H,22,23) CC1=CC(C)=C(Br)C(C)=C1NC(=O)CN(CC(O)=O)CC(O)=O 10 3 MHPZZZZLAQGTHT-UHFFFAOYSA-N OFP 2648 C19H25N5O4 387.44 3584 2.23 -2.41 63590-64-7 103.04 0 terazosin 77 -azosin " -INDIGO-08151712102D 28 31 0 0 0 0 0 0 0 0999 V2000 -2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6687 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4138 -4.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5888 -4.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3339 -4.1974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 5 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 16 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 2 0 0 0 0 24 22 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 24 28 1 0 0 0 0 M END " induces decreased blood pressure; used in the treatment of benign prostatic hyperplasia t 8 10 1 0 0 1 4 NA 9 1 InChI=1S/C19H25N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22) COC1=CC2=C(C=C1OC)C(N)=NC(=N2)N1CCN(CC1)C(=O)C1CCCO1 21 39 VCKUSRYTPJJLNI-UHFFFAOYSA-N OFP 2650 C20H29N5O3 387.484 2796 2.25 -2.86 34661-75-1 68.36 0 urapidil -dil " -INDIGO-08151712102D 28 30 0 0 0 0 0 0 0 0999 V2000 -3.9261 -3.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6401 -2.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9261 -4.0345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2141 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6422 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2141 -5.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -4.0345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6422 -5.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9261 -5.6835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7840 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0721 -4.0345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7840 -2.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0721 -3.2100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -2.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -2.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7840 -3.2100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -2.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2141 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7840 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2141 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9281 -2.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2141 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9281 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6422 -3.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6422 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 26 28 1 0 0 0 0 M END " f 6 10 4 0 0 2 7 NA 8 1 InChI=1S/C20H29N5O3/c1-22-18(15-19(26)23(2)20(22)27)21-9-6-10-24-11-13-25(14-12-24)16-7-4-5-8-17(16)28-3/h4-5,7-8,15,21H,6,9-14H2,1-3H3 COC1=C(C=CC=C1)N1CCN(CCCNC2=CC(=O)N(C)C(=O)N2C)CC1 18 ICMGLRUYEQNHPF-UHFFFAOYSA-N 2651 C17H37N7O3 387.529 1347 -0.09 -3.48 98629-43-7 178.38 1 gusperimus -imus " -INDIGO-08151712102D 27 26 0 0 0 0 0 0 0 0999 V2000 0.7149 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -1.5630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -2.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5745 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2894 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5745 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0064 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2894 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7213 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0043 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4362 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7192 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1511 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4342 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1511 -0.7374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8660 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1491 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8660 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 M END " synthesized by chemical modification of spergualin; in combination with cyclosporin A prevents diabetes in predisposed NOD mice; structure given in first source; RN given refers to (-)-isomer trihydrochloride t 0 14 3 0 0 3 17 NA 10 8 InChI=1S/C17H37N7O3/c18-9-7-11-21-10-5-6-12-22-15(26)16(27)24-14(25)8-3-1-2-4-13-23-17(19)20/h16,21,27H,1-13,18H2,(H,22,26)(H,24,25)(H4,19,20,23) NCCCNCCCCNC(=O)C(O)NC(=O)CCCCCCNC(N)=N 6 IDINUJSAMVOPCM-UHFFFAOYSA-N 2652 C16H13Cl3N2OS 387.7 2675 4.79 -4.37 65899-73-2 27.05 0 tioconazole 19 -conazole " -INDIGO-08151712102D 23 25 0 0 0 0 0 0 0 0999 V2000 -0.3583 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -4.0370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0748 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0267 -3.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4709 -4.5406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0666 -3.2120 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0748 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1240 -4.0370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4668 -3.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0226 -5.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4668 -3.1178 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1219 -4.4485 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 -5.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -0.7370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 2 0 0 0 0 10 16 2 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 13 19 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 19 23 1 0 0 0 0 21 22 1 0 0 0 0 M END " t 13 3 0 0 3 0 6 NA 3 0 InChI=1S/C16H13Cl3N2OS/c17-12-1-2-13(14(18)7-12)15(8-21-5-4-20-10-21)22-9-11-3-6-23-16(11)19/h1-7,10,15H,8-9H2 ClC1=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=CS1 16 19 QXHHHPZILQDDPS-UHFFFAOYSA-N OFP 2653 C14H14ClN3O4S2 387.85 336 1.57 -3.34 1824-50-6 118.36 0 benzylhydrochlorothiazide " -INDIGO-08151712102D 24 26 0 0 0 0 0 0 0 0999 V2000 -0.5343 -3.0318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -2.3992 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5282 -3.0318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -1.9837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -0.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8557 -2.3972 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1392 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8557 -0.7390 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 -1.9837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2672 -3.1116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4422 -3.1116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1392 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 -0.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5681 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5681 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 14 19 2 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 M END " thiazide diuretic used as a blood pressure-lowering agent f 12 2 0 0 1 0 3 NA 7 3 InChI=1S/C14H14ClN3O4S2/c15-10-7-11-13(8-12(10)23(16,19)20)24(21,22)18-14(17-11)6-9-4-2-1-3-5-9/h1-5,7-8,14,17-18H,6H2,(H2,16,19,20) NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1Cl 21 BWSSMIJUDVUASQ-UHFFFAOYSA-N 2654 C21H23ClFN3O 387.88 1218 4.21 -4.59 17617-23-1 35.91 0 flurazepam 7 -azepam " -INDIGO-08151712102D 27 29 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -3.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.8855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -2.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -2.6470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -3.8855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4279 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -4.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4013 -4.6471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1423 -5.0586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.8855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1567 -5.8816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8486 -4.6328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.2970 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4422 -6.2951 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8773 -6.2828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5713 -5.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5856 -5.8590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 2 0 0 0 0 10 17 1 0 0 0 0 12 18 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 20 2 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 M END " A benzodiazepine derivative used mainly as a hypnotic. f 12 7 2 0 2 2 6 NA 4 0 InChI=1S/C21H23ClFN3O/c1-3-25(4-2)11-12-26-19-10-9-15(22)13-17(19)21(24-14-20(26)27)16-7-5-6-8-18(16)23/h5-10,13H,3-4,11-12,14H2,1-2H3 CCN(CC)CCN1C2=CC=C(Cl)C=C2C(=NCC1=O)C1=C(F)C=CC=C1 19 5 SAADBVWGJQAEFS-UHFFFAOYSA-N OFP 2655 C21H26ClN3O2 387.91 1895 4.31 -4.51 75272-39-8 53.6 0 nemonapride -pride " -INDIGO-08151712102D 27 29 0 0 0 0 0 0 0 0999 V2000 -0.1638 -5.7136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1638 -4.8886 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8782 -6.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5507 -6.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8844 -4.4894 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2672 -5.7136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5507 -6.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6182 -3.7176 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7155 -4.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2672 -4.8886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9796 -6.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2672 -7.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1761 -3.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2713 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9550 -3.7176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9796 -4.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9796 -6.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2672 -8.1886 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2713 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7002 -7.3513 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9857 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4146 -6.9378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9857 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7002 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7002 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4146 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4146 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 2 1 6 0 0 0 8 5 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 6 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 M END " an atypical antipsychotic approved in Japan for the treatment of schizophrenia f 12 8 1 0 1 1 6 NA 5 2 InChI=1S/C21H26ClN3O2/c1-14-18(9-10-25(14)13-15-7-5-4-6-8-15)24-21(26)16-11-17(22)19(23-2)12-20(16)27-3/h4-8,11-12,14,18,23H,9-10,13H2,1-3H3,(H,24,26)/t14-,18-/m1/s1 CNC1=CC(OC)=C(C=C1Cl)C(=O)N[C@@H]1CCN(CC2=CC=CC=C2)[C@@H]1C 18 KRVOJOCLBAAKSJ-RDTXWAMCSA-N 2656 C13H16N2O 216.284 4005 2.71 -2.52 36531-26-7 35.83 0 oxantel -antel " -INDIGO-08151712102D 16 17 0 0 0 0 0 0 0 0999 V2000 17.3545 -3.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6400 -4.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6400 -5.0973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3545 -5.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0689 -5.0973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0689 -4.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9255 -5.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2111 -5.0973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4966 -5.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7821 -5.0973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0677 -5.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0677 -6.3348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7821 -6.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4966 -6.3348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.7834 -5.5098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2111 -6.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 3 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 14 9 1 0 0 0 0 10 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 5 15 1 0 0 0 0 14 16 1 0 0 0 0 M END " oxyphenyl analog of pyrantel; RN given refers to (E)-isomer; synonym CP-14,445-16 refers to oxantel pamoate f 6 4 3 0 0 1 2 NA 3 1 InChI=1S/C13H16N2O/c1-15-9-3-8-14-13(15)7-6-11-4-2-5-12(16)10-11/h2,4-7,10,16H,3,8-9H2,1H3/b7-6+ CN1CCCN=C1\C=C\C1=CC=CC(O)=C1 13 VRYKTHBAWRESFI-VOTSOKGWSA-N 2657 C19H20N2O7 388.376 234 2.56 -4.54 86780-90-7 124.84 0 aranidipine -nidipine " -INDIGO-08151712102D 28 29 0 0 0 0 0 0 0 0999 V2000 0.0041 -4.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7185 -4.3277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 -5.5642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7104 -4.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4330 -4.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7104 -3.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -4.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1475 -4.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -3.0892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4893 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -5.5642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -4.3277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8619 -4.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1475 -3.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -1.5906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -3.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4893 -1.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2037 -3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -1.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7104 -1.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8538 -3.0892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2191 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2037 -1.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9182 -2.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8619 -1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9335 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2191 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9182 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 6 4 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 9 16 2 0 0 0 0 10 17 2 0 0 0 0 10 18 1 0 0 0 0 12 16 1 0 0 0 0 15 19 1 0 0 0 0 15 20 2 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 18 24 2 0 0 0 0 19 25 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 23 28 2 0 0 0 0 24 28 1 0 0 0 0 M CHG 2 22 1 27 -1 M END " t 6 6 7 0 0 3 8 NA 9 1 InChI=1S/C19H20N2O7/c1-10(22)9-28-19(24)16-12(3)20-11(2)15(18(23)27-4)17(16)13-7-5-6-8-14(13)21(25)26/h5-8,17,20H,9H2,1-4H3 COC(=O)C1=C(C)NC(C)=C(C1C1=C(C=CC=C1)[N+]([O-])=O)C(=O)OCC(C)=O 18 NCUCGYYHUFIYNU-UHFFFAOYSA-N 2658 C21H24O7 388.416 3649 3.95 -4.18 477-32-7 88.13 0 visnadine " -INDIGO-08151712102D 28 30 0 0 0 0 0 0 0 0999 V2000 -0.3582 -3.4720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1833 -3.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -3.8835 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5947 -4.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5947 -2.7575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -4.7084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -3.4720 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3582 -5.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -5.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -3.8835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -5.9470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -4.7084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -4.7084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -5.9470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -2.8906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -6.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -6.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -5.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.9735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3562 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -5.9470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5037 -4.7084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 1 1 1 0 0 0 3 6 1 0 0 0 0 7 3 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 1 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 15 19 2 0 0 0 0 22 16 1 0 0 0 0 16 23 2 0 0 0 0 20 24 2 0 0 0 0 21 24 1 0 0 0 0 21 25 2 0 0 0 0 22 26 1 0 0 0 0 22 27 1 6 0 0 0 26 28 1 0 0 0 0 M END " f 6 10 5 0 0 3 6 NA 7 0 InChI=1S/C21H24O7/c1-6-11(2)20(24)27-19-18(25-12(3)22)16-14(28-21(19,4)5)9-7-13-8-10-15(23)26-17(13)16/h7-11,18-19H,6H2,1-5H3/t11-,18-,19-/m1/s1 CC[C@@H](C)C(=O)O[C@@H]1[C@H](OC(C)=O)C2=C(OC1(C)C)C=CC1=C2OC(=O)C=C1 20 GVBNSPFBYXGREE-CXWAGAITSA-N 2659 C20H24N2O6 388.42 1942 4.58 -4.83 63675-72-9 107.77 0 nisoldipine 19 -dipine " -INDIGO-08151712102D 28 29 0 0 0 0 0 0 0 0999 V2000 0.0041 -4.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7185 -4.3277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 -5.5642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7104 -4.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4330 -4.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7104 -3.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -4.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1475 -4.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -3.0892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4893 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -5.5642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -4.3277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8619 -4.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1475 -3.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -1.5906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -3.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4893 -1.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2037 -3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -1.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7104 -1.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8538 -3.0892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2191 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2037 -1.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9182 -2.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8619 -1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9335 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2191 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9182 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 6 4 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 2 0 0 0 0 10 17 2 0 0 0 0 10 18 1 0 0 0 0 12 16 1 0 0 0 0 15 19 1 0 0 0 0 15 20 2 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 18 24 2 0 0 0 0 19 25 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 23 28 2 0 0 0 0 24 28 1 0 0 0 0 M CHG 2 22 1 27 -1 M END " A dihydropyridine calcium channel antagonist that acts as a potent arterial vasodilator and antihypertensive agent. It is also effective in patients with cardiac failure and angina. t 6 8 6 0 0 2 8 NA 8 1 InChI=1S/C20H24N2O6/c1-11(2)10-28-20(24)17-13(4)21-12(3)16(19(23)27-5)18(17)14-8-6-7-9-15(14)22(25)26/h6-9,11,18,21H,10H2,1-5H3 COC(=O)C1=C(C)NC(C)=C(C1C1=C(C=CC=C1)[N+]([O-])=O)C(=O)OCC(C)C 17 7 VKQFCGNPDRICFG-UHFFFAOYSA-N OFP 2660 C21H28N2O5 388.464 2754 2.69 -3.99 138-56-7 69.26 0 trimethobenzamide 13 " -INDIGO-08151712102D 28 29 0 0 0 0 0 0 0 0999 V2000 1.7872 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9285 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3595 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3595 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3595 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 17 21 1 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 M END " major descriptor (64-84); on-line search BENZAMIDES (64-84); Index Medicus search TRIMETHOBENZAMIDE (64-84); RN given refers to parent cpd f 12 8 1 0 0 1 10 NA 7 1 InChI=1S/C21H28N2O5/c1-23(2)10-11-28-17-8-6-15(7-9-17)14-22-21(24)16-12-18(25-3)20(27-5)19(13-16)26-4/h6-9,12-13H,10-11,14H2,1-5H3,(H,22,24) COC1=CC(=CC(OC)=C1OC)C(=O)NCC1=CC=C(OCCN(C)C)C=C1 14 12 FEZBIKUBAYAZIU-UHFFFAOYSA-N OFP 2662 C17H17ClN6O3 388.81 2873 1.25 -2.64 43200-80-2 91.76 0 zopiclone -clone " -INDIGO-08151712102D 27 30 0 0 0 0 0 0 0 0999 V2000 0.3582 -3.6111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -4.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3644 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -4.8476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -4.8476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3644 -2.3869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7933 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -4.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -5.6726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0768 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3501 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7933 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5077 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -4.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -6.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0768 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0645 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3501 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5077 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2222 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -5.6726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7790 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0645 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2222 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2222 -6.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7790 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4934 -0.7370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 16 2 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 2 0 0 0 0 14 21 1 0 0 0 0 15 21 1 0 0 0 0 17 22 1 0 0 0 0 18 23 2 0 0 0 0 19 24 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 M END " S(+)-enantiomer of racemic zopiclone; azabicyclo(4.3.0)nonane; a nonbenzodiazepine; one of the so-called of Z drugs (zopiclone, eszopiclone, zolpidem, and zaleplon) for which there is some correlation with tumors; was term of zopiclone 2004-2007 t 9 6 2 0 1 2 3 NA 9 0 InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3 CN1CCN(CC1)C(=O)OC1N(C(=O)C2=C1N=CC=N2)C1=CC=C(Cl)C=N1 24 GBBSUAFBMRNDJC-UHFFFAOYSA-N 2663 C17H17ClN6O3 388.81 1068 1.25 -2.64 138729-47-2 91.76 0 eszopiclone 115 -clone " -INDIGO-08151712102D 27 30 0 0 0 0 0 0 0 0999 V2000 0.3582 -3.6111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -4.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3644 -3.2119 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3562 -4.8476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -4.8476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3644 -2.3869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7933 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -4.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -5.6726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0768 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3501 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7933 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5077 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -4.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -6.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0768 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0645 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3501 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5077 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2222 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -5.6726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7790 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0645 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2222 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2222 -6.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7790 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4934 -0.7370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 1 1 1 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 16 2 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 19 2 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 15 21 1 0 0 0 0 17 22 1 0 0 0 0 18 23 2 0 0 0 0 19 24 1 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 M END " A pyridine, pyrazine, and piperazine derivative that is used as a HYPNOTIC AND SEDATIVE in the treatment of INSOMNIA. f 9 6 2 0 1 2 3 NA 9 0 InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3/t16-/m0/s1 CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=CC=C(Cl)C=N1 24 74 GBBSUAFBMRNDJC-INIZCTEOSA-N OFP 2664 C20H21ClN2O4 388.85 1172 4.47 -3.37 34161-24-5 51.24 0 fipexide " -INDIGO-08151712102D 27 30 0 0 0 0 0 0 0 0999 V2000 1.7872 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9306 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9306 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3595 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3595 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3595 -0.7370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 10 14 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 M END " regulates dopaminergic systems at macromolecular level f 12 7 1 0 1 1 5 NA 6 0 InChI=1S/C20H21ClN2O4/c21-16-2-4-17(5-3-16)25-13-20(24)23-9-7-22(8-10-23)12-15-1-6-18-19(11-15)27-14-26-18/h1-6,11H,7-10,12-14H2 ClC1=CC=C(OCC(=O)N2CCN(CC3=CC4=C(OCO4)C=C3)CC2)C=C1 22 BFUJHVVEMMWLHC-UHFFFAOYSA-N 2665 C21H25ClN2O3 388.89 1566 2.08 -3.77 130018-77-8 53.01 0 levocetirizine 85 -rizine " -INDIGO-08151712102D 27 29 0 0 0 0 0 0 0 0999 V2000 1.7871 -3.2119 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0727 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4995 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4995 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6449 -4.8619 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.8619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6449 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -5.6869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 6 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 M END " f 12 8 1 0 1 1 8 NA 5 1 InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)/t21-/m1/s1 OC(=O)COCCN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1 17 82 ZKLPARSLTMPFCP-OAQYLSRUSA-N OFP 2666 C21H25ClN2O3 388.89 581 2.08 -3.77 83881-51-0 53.01 0 cetirizine 494 -izine " -INDIGO-08151712102D 27 29 0 0 0 0 0 0 0 0999 V2000 -1.7871 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5036 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5036 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6449 -4.8619 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4995 -4.8619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6449 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -5.6869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 M END " A potent second-generation histamine H1 antagonist that is effective in the treatment of allergic rhinitis, chronic urticaria, and pollen-induced asthma. Unlike many traditional antihistamines, it does not cause drowsiness or anticholinergic side effects. t 12 8 1 0 1 1 8 NA 5 1 InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1 17 478 ZKLPARSLTMPFCP-UHFFFAOYSA-N OFP 2667 C21H25ClN2O3 388.89 341 0.28 -3.89 125602-71-3 62.66 0 bepotastine 2 -astine " -INDIGO-08151712102D 27 29 0 0 0 0 0 0 0 0999 V2000 1.7872 -3.2119 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0727 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -4.8619 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 6 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 M END " f 11 9 1 0 1 1 8 NA 5 1 InChI=1S/C21H25ClN2O3/c22-17-8-6-16(7-9-17)21(19-4-1-2-12-23-19)27-18-10-14-24(15-11-18)13-3-5-20(25)26/h1-2,4,6-9,12,18,21H,3,5,10-11,13-15H2,(H,25,26)/t21-/m0/s1 OC(=O)CCCN1CCC(CC1)O[C@@H](C1=CC=C(Cl)C=C1)C1=CC=CC=N1 17 2 YWGDOWXRIALTES-NRFANRHFSA-N OFP 2668 C18H20FN5O4 389.387 1286 -1.05 -3.27 175463-14-6 121.35 0 gemifloxacin 2 -floxacin " -INDIGO-08151712102D 28 31 0 0 0 0 0 0 0 0999 V2000 -1.7390 -4.7588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7390 -3.9343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0270 -3.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4510 -3.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0270 -2.6883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3130 -3.9343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1650 -3.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4510 -2.6883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7390 -2.2730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3130 -2.2730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3989 -3.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8791 -3.5190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1650 -4.7568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7390 -1.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3989 -2.6883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1130 -3.9323 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1544 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3237 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1130 -2.2771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7656 -2.7804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3790 -1.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4490 -2.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2096 -1.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1630 -2.6883 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1630 -3.5128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8770 -3.9261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6989 -0.8416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5188 -0.9332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 2 0 0 0 0 8 9 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 23 21 1 0 0 0 0 23 22 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 23 27 1 0 0 0 0 27 28 1 0 0 0 0 M END " A naphthyridine and fluoroquinolone derivative antibacterial agent and DNA TOPOISOMERASE II inhibitor that is used for the treatment of community-acquired pneumonia and acute bacterial infections associated with chronic bronchitis. t 5 8 5 0 1 3 5 NA 9 2 InChI=1S/C18H20FN5O4/c1-28-22-14-8-23(6-9(14)5-20)17-13(19)4-11-15(25)12(18(26)27)7-24(10-2-3-10)16(11)21-17/h4,7,9-10H,2-3,5-6,8,20H2,1H3,(H,26,27)/b22-14+ CO\N=C1/CN(CC1CN)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=N1)C(O)=O 21 2 ZRCVYEYHRGVLOC-HYARGMPZSA-N OFM 2674 C19H23N3O4S 389.47 1363 0.81 -2.88 3511-16-8 89.95 0 hetacillin -cillin " -INDIGO-08151712102D 28 31 0 0 0 0 0 0 0 0999 V2000 -0.3930 -5.0503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1904 -4.4669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1904 -3.6419 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0154 -4.4669 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0154 -3.6419 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6449 -3.1587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4300 -4.4669 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7237 -3.2284 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8823 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3286 -3.6644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1444 -4.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4300 -3.6419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3971 -1.7196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7135 -2.3870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6141 -4.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7401 -4.3788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9816 -3.1587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8589 -4.4669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1444 -5.7034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1444 -3.2284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4300 -2.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4279 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4279 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1424 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1424 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8589 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8589 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0154 -2.8169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 1 0 0 0 2 4 1 0 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 5 4 1 0 0 0 0 7 4 1 0 0 0 0 5 8 1 0 0 0 0 5 28 1 6 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 6 0 0 0 7 12 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 14 9 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 2 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 14 17 1 6 0 0 0 14 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 M END " f 6 10 3 0 0 3 3 NA 7 2 InChI=1S/C19H23N3O4S/c1-18(2)13(17(25)26)21-15(24)12(16(21)27-18)22-14(23)11(20-19(22,3)4)10-8-6-5-7-9-10/h5-9,11-13,16,20H,1-4H3,(H,25,26)/t11-,12-,13+,16-/m1/s1 CC1(C)S[C@@H]2[C@H](N3C(=O)[C@H](NC3(C)C)C3=CC=CC=C3)C(=O)N2[C@H]1C(O)=O 22 DXVUYOAEDJXBPY-NFFDBFGFSA-N OFM 2669 C22H19N3O4 389.411 2553 2.58 -3.19 171596-29-5 74.87 0 tadalafil 196 -afil " -INDIGO-08151712102D 31 36 0 0 0 0 0 0 0 0999 V2000 -0.7955 -0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5100 -0.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5100 -1.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7955 -2.0036 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0811 -1.5911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0811 -0.7661 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6334 -0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6334 -2.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3479 -1.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3479 -0.7661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2946 -1.8460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7795 -1.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2946 -0.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6000 -1.0924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9356 -0.3387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4507 0.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6302 0.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0811 0.0589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6334 0.4714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0623 -0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6334 -2.8286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2122 -2.5870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3789 -2.5870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1758 -2.3734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7591 -2.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5456 -3.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7487 -3.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1654 -3.3839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2375 -4.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8786 -3.6838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5830 -2.9136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 5 8 1 0 0 0 0 7 6 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 2 13 1 0 0 0 0 3 11 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 14 1 0 0 0 0 13 17 1 0 0 0 0 6 18 1 1 0 0 0 7 19 2 0 0 0 0 10 20 1 0 0 0 0 8 21 2 0 0 0 0 4 22 1 1 0 0 0 4 23 1 6 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 23 2 0 0 0 0 24 23 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 25 31 1 0 0 0 0 26 29 1 0 0 0 0 M END " A carboline derivative and PHOSPHODIESTERASE 5 INHIBITOR that is used primarily to treat ERECTILE DYSFUNCTION; BENIGN PROSTATIC HYPERPLASIA and PRIMARY PULMONARY HYPERTENSION. f 14 6 2 0 0 2 1 NA 7 1 InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3/t16-,21-/m1/s1 CN1CC(=O)N2[C@H](CC3=C(NC4=C3C=CC=C4)[C@H]2C2=CC=C3OCOC3=C2)C1=O 32 94 WOXKDUGGOYFFRN-IIBYNOLFSA-N OFP 2670 C18H23N5O5 389.412 2368 -0.47 -2.13 54063-54-6 131.16 0 reproterol -terol " -INDIGO-08151712102D 28 30 0 0 0 0 0 0 0 0999 V2000 -1.0703 -3.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3561 -2.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7866 -2.7976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3581 -3.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -2.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7866 -1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0724 -2.7976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9273 -3.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4988 -1.5615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7866 -3.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9273 -1.5615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9273 -4.0358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6436 -2.7976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5009 -2.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9273 -0.7368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6436 -1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3578 -3.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5009 -1.9729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 -3.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3578 -1.5615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 -4.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9273 -2.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9273 -4.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6436 -3.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9273 -5.2719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6436 -4.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3578 -2.7976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 15 11 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 17 21 2 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 M END " t 9 7 2 0 0 2 7 NA 10 4 InChI=1S/C18H23N5O5/c1-21-16-15(17(27)22(2)18(21)28)23(10-20-16)5-3-4-19-9-14(26)11-6-12(24)8-13(25)7-11/h6-8,10,14,19,24-26H,3-5,9H2,1-2H3 CN1C2=C(N(CCCNCC(O)C3=CC(O)=CC(O)=C3)C=N2)C(=O)N(C)C1=O 18 WVLAAKXASPCBGT-UHFFFAOYSA-N 2671 C20H24FN3O4 389.427 283 -0.08 -3.09 127294-70-6 82.11 0 balofloxacin -floxacin " -INDIGO-08151712102D 28 31 0 0 0 0 0 0 0 0999 V2000 0.3583 -1.4494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.0379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -2.2744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -2.6899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 -2.6899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -2.2744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -3.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 -3.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -2.2785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -2.6899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.9366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -3.9366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -3.9346 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 -2.6899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -1.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -3.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3675 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2007 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -4.7616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -2.2785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 -1.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 -3.9346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2120 -2.6899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -1.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9264 -3.5211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 -4.7596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9264 -2.2785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 2 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 2 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 17 1 0 0 0 0 12 20 2 0 0 0 0 21 15 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 23 27 2 0 0 0 0 24 28 1 0 0 0 0 M END " showed potent bactericidal activity & inhibited the supercoiling activity of DNA gyrase of S. aureus, E. coli, & P aeruginosa; structure given in first source t 6 10 4 0 1 2 5 NA 7 2 InChI=1S/C20H24FN3O4/c1-22-11-4-3-7-23(9-11)17-15(21)8-13-16(19(17)28-2)24(12-5-6-12)10-14(18(13)25)20(26)27/h8,10-12,22H,3-7,9H2,1-2H3,(H,26,27) CNC1CCCN(C1)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1OC)C(O)=O 20 MGQLHRYJBWGORO-UHFFFAOYSA-N 2672 C18H19N3O5S 389.43 556 -1.87 -3.42 92665-29-7 132.96 0 cefprozil 38 cef- " -INDIGO-08151712102D 28 30 0 0 0 0 0 0 0 0999 V2000 1.8424 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1280 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5569 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8424 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1259 -2.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5548 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1259 -1.9734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3009 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2693 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5548 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3009 -1.9734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8424 -1.5620 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2825 -3.3819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9837 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4135 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6982 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1280 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8424 -1.5620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1280 -2.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8424 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5569 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5569 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2713 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2713 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9858 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9858 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7002 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1259 -1.1484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 7 5 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 11 7 1 0 0 0 0 7 12 1 0 0 0 0 7 28 1 6 0 0 0 11 8 1 0 0 0 0 8 13 2 0 0 0 0 9 14 2 0 0 0 0 10 12 1 0 0 0 0 11 15 1 1 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 18 17 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 1 0 0 0 18 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 M END " f 6 5 7 0 0 3 5 NA 8 4 InChI=1S/C18H19N3O5S/c1-2-3-10-8-27-17-13(16(24)21(17)14(10)18(25)26)20-15(23)12(19)9-4-6-11(22)7-5-9/h2-7,12-13,17,22H,8,19H2,1H3,(H,20,23)(H,25,26)/b3-2+/t12-,13-,17-/m1/s1 C\C=C\C1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)C1=CC=C(O)C=C1)C2=O)C(O)=O 20 25 WDLWHQDACQUCJR-ZAMMOSSLSA-N OFP 2673 C19H27N5O4 389.456 115 2.35 -3.14 81403-80-7 111.83 0 alfuzosin 22 -azosin " -INDIGO-08151712102D 28 30 0 0 0 0 0 0 0 0999 V2000 -1.7447 -4.0464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7447 -3.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4573 -2.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0300 -2.8054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4573 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1699 -3.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0300 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7447 -1.5583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1699 -1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8825 -2.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3153 -1.5624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8825 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5972 -3.2191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3993 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3153 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5972 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3119 -2.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1140 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3119 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8286 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5433 -1.5624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2580 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2580 -2.7993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9726 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2409 -0.7904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6259 -2.0662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0723 -0.7904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3098 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 24 22 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 28 1 0 0 0 0 M END " Alfuzosin is a selective antagonist of post-synaptic alpha1-adrenoreceptors, which are located in the prostate, bladder base, bladder neck, prostatic capsule, and prostatic urethra. t 8 10 1 0 0 1 8 NA 9 2 InChI=1S/C19H27N5O4/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23) COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N(C)CCCNC(=O)C1CCCO1 17 22 WNMJYKCGWZFFKR-UHFFFAOYSA-N OFP 2675 C14H16ClN3O4S2 389.87 761 1.98 -3.15 2259-96-3 118.36 0 cyclothiazide -tizide " -INDIGO-08151712102D 24 27 0 0 0 0 0 0 0 0999 V2000 -0.1740 -4.2662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.6337 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8864 -4.2662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -3.2181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -3.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.9714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -1.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 -3.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4955 -3.6316 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7882 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4955 -1.9734 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2120 -3.2181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9090 -4.3461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0840 -4.3461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 22 2 0 0 0 0 16 23 2 0 0 0 0 17 19 1 0 0 0 0 18 24 2 0 0 0 0 19 24 1 0 0 0 0 M END " inhibits the desensitization of AMPA-type receptors; structure f 6 6 2 0 1 0 2 NA 7 3 InChI=1S/C14H16ClN3O4S2/c15-10-5-11-13(6-12(10)23(16,19)20)24(21,22)18-14(17-11)9-4-7-1-2-8(9)3-7/h1-2,5-9,14,17-18H,3-4H2,(H2,16,19,20) NS(=O)(=O)C1=CC2=C(NC(NS2(=O)=O)C2CC3CC2C=C3)C=C1Cl 23 BOCUKUHCLICSIY-UHFFFAOYSA-N OFM 2676 C15H18N8O5 390.36 2362 -1.67 -1.91 313348-27-5 186.46 1 regadenoson 2 -denoson " -INDIGO-08151712102D 28 31 0 0 0 0 0 0 0 0999 V2000 -0.4749 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4749 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2375 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1915 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2375 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9540 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1915 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6664 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4749 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6664 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9059 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3829 -3.2120 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1741 -3.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5589 -2.7063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0646 -2.7063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6204 -3.9838 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0052 -3.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2427 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7176 -3.2120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1352 -4.6511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4515 -3.9838 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7197 -4.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4321 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9244 -4.6593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4341 -3.9838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7197 -5.2202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1486 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1486 -4.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 8 1 0 0 0 0 12 15 1 6 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 18 2 0 0 0 0 19 15 1 0 0 0 0 16 20 1 1 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 21 19 1 0 0 0 0 19 23 1 6 0 0 0 21 24 1 1 0 0 0 22 25 1 0 0 0 0 22 26 2 0 0 0 0 23 27 1 0 0 0 0 25 28 1 0 0 0 0 M END " f 8 6 1 0 0 1 4 NA 13 5 InChI=1S/C15H18N8O5/c1-17-13(27)6-2-19-23(3-6)15-20-11(16)8-12(21-15)22(5-18-8)14-10(26)9(25)7(4-24)28-14/h2-3,5,7,9-10,14,24-26H,4H2,1H3,(H,17,27)(H2,16,20,21)/t7-,9-,10-,14-/m1/s1 CNC(=O)C1=CN(N=C1)C1=NC(N)=C2N=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2=N1 21 2 LZPZPHGJDAGEJZ-AKAIJSEGSA-N OFP 2678 C23H34O5 390.52 2720 3.72 -4.73 81846-19-7 86.99 0 treprostinil 22 -prost- " -INDIGO-08151712102D 30 32 0 0 0 0 0 0 0 0999 V2000 0.0082 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7063 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0082 -2.6470 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4228 -1.1485 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7206 -3.0585 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7083 -3.0585 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1372 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4228 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7206 -3.8835 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4371 -2.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -2.6470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7083 -3.8835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8517 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4371 -4.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1495 -3.0585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5662 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1495 -3.8835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2806 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5805 -3.0585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9951 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.1220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5805 -3.8835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -5.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -5.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9951 -5.5581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.3093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7206 -2.2335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7206 -4.7085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 2 1 0 0 0 0 3 1 1 6 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 1 0 0 0 9 5 1 0 0 0 0 5 10 1 0 0 0 0 5 29 1 6 0 0 0 6 11 1 1 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 30 1 6 0 0 0 10 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 21 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 M END " f 6 16 1 0 0 1 10 NA 5 3 InChI=1S/C23H34O5/c1-2-3-4-7-17(24)9-10-18-19-11-15-6-5-8-22(28-14-23(26)27)20(15)12-16(19)13-21(18)25/h5-6,8,16-19,21,24-25H,2-4,7,9-14H2,1H3,(H,26,27)/t16-,17-,18+,19-,21+/m0/s1 CCCCC[C@H](O)CC[C@H]1[C@H](O)C[C@@H]2CC3=C(OCC(O)=O)C=CC=C3C[C@H]12 16 6 PAJMKGZZBBTTOY-ZFORQUDYSA-N OFP 2679 C22H34N2O4 390.524 3404 4.24 -3.31 15301-80-1 51.24 0 oxamarin " -INDIGO-08151712102D 28 29 0 0 0 0 0 0 0 0999 V2000 2.4975 -3.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -2.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2099 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2099 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3603 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9244 -0.7390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3603 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 -2.3952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 -0.7390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7769 -2.4074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7831 -0.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7769 -3.2324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -1.1525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4893 -3.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0625 -3.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2120 -0.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2038 -3.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3460 -3.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9264 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2120 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 M END " f 6 13 3 0 0 1 12 NA 6 0 InChI=1S/C22H34N2O4/c1-6-23(7-2)10-12-26-20-15-18-17(5)14-22(25)28-19(18)16-21(20)27-13-11-24(8-3)9-4/h14-16H,6-13H2,1-5H3 CCN(CC)CCOC1=C(OCCN(CC)CC)C=C2C(C)=CC(=O)OC2=C1 12 KDZPIXVLPYVHDO-UHFFFAOYSA-N 2680 C25H27ClN2 390.96 1649 6.73 -5.58 569-65-3 6.48 1 meclozine 210 -izine " -INDIGO-08151712102D 28 31 0 0 0 0 0 0 0 0999 V2000 -1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.6235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.4485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -4.8620 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 1 0 0 0 0 25 28 2 0 0 0 0 26 28 1 0 0 0 0 M END " A histamine H1 antagonist used in the treatment of motion sickness, vertigo, and nausea during pregnancy and radiation sickness. t 18 7 0 0 1 0 5 NA 2 0 InChI=1S/C25H27ClN2/c1-20-6-5-7-21(18-20)19-27-14-16-28(17-15-27)25(22-8-3-2-4-9-22)23-10-12-24(26)13-11-23/h2-13,18,25H,14-17,19H2,1H3 CC1=CC=CC(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=C1 22 186 OCJYIGYOJCODJL-UHFFFAOYSA-N OFP 2681 C24H25NO4 391.467 1175 4.97 -4.41 15301-69-6 55.84 0 flavoxate 6 " -INDIGO-08151712102D 29 32 0 0 0 0 0 0 0 0999 V2000 0.0020 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7104 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7104 -3.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -1.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -3.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5682 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.4608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -3.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8558 -1.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2847 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5682 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8558 -3.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8558 -1.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2847 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -0.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2847 -1.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2847 -1.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 11 14 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 22 26 1 0 0 0 0 24 27 1 0 0 0 0 25 28 2 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 M END " A drug that has been used in various urinary syndromes and as an antispasmodic. Its therapeutic usefulness and its mechanism of action are not clear. It may have local anesthetic activity and direct relaxing effects on smooth muscle as well as some activity as a muscarinic antagonist. f 12 8 4 0 0 2 6 NA 5 0 InChI=1S/C24H25NO4/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25/h2,4-5,8-12H,3,6-7,13-16H2,1H3 CC1=C(OC2=C(C=CC=C2C1=O)C(=O)OCCN1CCCCC1)C1=CC=CC=C1 24 6 SPIUTQOUKAMGCX-UHFFFAOYSA-N OFP 2682 C24H26FN3O 391.49 3883 4.57 -4.23 42021-34-1 39.34 0 biriperone -perone " -INDIGO-08151712102D 30 34 0 0 0 0 0 0 0 0999 V2000 -0.7140 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4280 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7161 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8581 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7161 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8581 -3.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1441 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 -3.2100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2841 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1441 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2841 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0002 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2841 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0002 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2841 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9982 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -3.6213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7142 -0.7365 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9982 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7142 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7142 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 -1.5605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 8 5 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 13 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 25 1 0 0 0 0 23 27 2 0 0 0 0 24 28 1 0 0 0 0 27 29 1 0 0 0 0 28 29 2 0 0 0 0 8 30 1 0 0 0 0 M END " t 14 9 1 0 1 1 5 NA 4 1 InChI=1S/C24H26FN3O/c25-18-9-7-17(8-10-18)24(29)6-3-11-27-12-13-28-16-23-21(14-19(28)15-27)20-4-1-2-5-22(20)26-23/h1-2,4-5,7-10,19,26H,3,6,11-16H2 FC1=CC=C(C=C1)C(=O)CCCN1CCN2CC3=C(CC2C1)C1=CC=CC=C1N3 26 YCNCIZWAGQTWBI-UHFFFAOYSA-N 2683 C19H25N3O2S2 391.55 1235 3.23 -3.78 7456-24-8 43.86 0 dimetotiazine " -INDIGO-08151712102D 26 28 0 0 0 0 0 0 0 0999 V2000 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 -1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 2 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 M END " has considerable antiemetic & serotonin antagonistic action used mainly in allergic skin conditions; minor descriptor (75-84); on-line & Index Medicus search PHENOTHIAZINES (75-84); RN given refers to parent cpd t 12 7 0 0 0 0 4 NA 5 0 InChI=1S/C19H25N3O2S2/c1-14(20(2)3)13-22-16-8-6-7-9-18(16)25-19-11-10-15(12-17(19)22)26(23,24)21(4)5/h6-12,14H,13H2,1-5H3 CC(CN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(=O)(=O)N(C)C)N(C)C 19 VWNWVCJGUMZDIU-UHFFFAOYSA-N 2684 C23H23N2S2 391.57 930 3.94 -6.18 7187-55-5 7.12 0 dithiazanine " -INDIGO-08151712102D 27 30 0 0 0 0 0 0 0 0999 V2000 -1.4281 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -3.2101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2842 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4281 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8561 -1.9723 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.2842 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0003 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0003 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -3.2101 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2842 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2842 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0003 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0003 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 M CHG 1 18 1 M END " 3-Ethyl-2-(5-(3-ethyl-2-benzothiazolinylidene)-1,3- pentadienyl)benzothiazolium. A benzothiazole that was formerly used as an antinematodal agent and is currently used as a fluorescent dye. f 13 4 6 0 0 0 5 NA 2 0 InChI=1S/C23H23N2S2/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23/h5-17H,3-4H2,1-2H3/q+1 CCN1\C(SC2=C1C=CC=C2)=C/C=C/C=C/C1=[N+](CC)C2=C(S1)C=CC=C2 23 FYXWDSGGZAMYFZ-UHFFFAOYSA-N 2685 C19H22F2N4O3 392.407 2466 -0.35 -3.54 110871-86-8 98.9 0 sparfloxacin -floxacin " -INDIGO-08151712102D 28 31 0 0 0 0 0 0 0 0999 V2000 0.0021 -1.9714 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -2.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7104 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -4.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -2.7964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7104 -4.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -2.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -4.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -4.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -1.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -4.4546 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -5.2837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -4.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -5.2837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0113 -1.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8424 -1.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -2.7984 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1413 -1.5620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8537 -4.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5681 -4.0431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 -5.2796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 17 2 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 21 14 1 0 0 0 0 22 15 1 0 0 0 0 17 23 1 0 0 0 0 19 20 1 0 0 0 0 21 24 1 6 0 0 0 21 25 1 0 0 0 0 22 25 1 0 0 0 0 22 26 1 6 0 0 0 23 27 1 0 0 0 0 23 28 2 0 0 0 0 M END " f 6 9 4 0 2 2 3 NA 7 3 InChI=1S/C19H22F2N4O3/c1-8-5-24(6-9(2)23-8)17-13(20)15(22)12-16(14(17)21)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6,22H2,1-2H3,(H,27,28)/t8-,9+ C[C@H]1CN(C[C@@H](C)N1)C1=C(F)C(N)=C2C(=O)C(=CN(C3CC3)C2=C1F)C(O)=O 20 DZZWHBIBMUVIIW-DTORHVGOSA-N OFM 2687 C20H28N2O6 392.452 650 2.16 -3.08 23887-41-4 77.54 0 cinepazet " -INDIGO-08151712102D 28 29 0 0 0 0 0 0 0 0999 V2000 4.6450 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3595 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3595 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9285 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3595 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 10 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 M END " f 6 10 4 0 0 2 9 NA 8 0 InChI=1S/C20H28N2O6/c1-5-28-19(24)14-21-8-10-22(11-9-21)18(23)7-6-15-12-16(25-2)20(27-4)17(13-15)26-3/h6-7,12-13H,5,8-11,14H2,1-4H3/b7-6+ CCOC(=O)CN1CCN(CC1)C(=O)\C=C\C1=CC(OC)=C(OC)C(OC)=C1 15 XDUOTWNXVDBCDY-VOTSOKGWSA-N 2688 C24H31FO6 434.504 2060 2.52 -4.25 1597-82-6 100.9 0 paramethasone acetate -methasone " -INDIGO-08151712102D 34 37 0 0 0 0 0 0 0 0999 V2000 1.0686 -1.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -2.3890 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0686 -3.2222 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7810 -1.9735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3562 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.6378 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4934 -3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4955 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4934 -2.3890 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3582 -2.3890 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3582 -3.2222 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3562 -4.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4955 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0666 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2079 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.6378 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3582 -4.8845 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2099 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -2.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -4.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7831 -3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -5.7095 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7831 -4.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4955 -3.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4955 -4.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2099 -4.8804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -2.8128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -4.0472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -4.0472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9240 -0.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6389 -1.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9231 0.0898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 31 1 6 0 0 0 4 8 1 1 0 0 0 4 9 1 6 0 0 0 4 10 1 0 0 0 0 11 5 1 0 0 0 0 12 6 1 0 0 0 0 6 13 1 0 0 0 0 6 29 1 1 0 0 0 10 7 1 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 10 16 1 6 0 0 0 12 11 1 0 0 0 0 11 17 1 1 0 0 0 12 18 1 0 0 0 0 12 30 1 6 0 0 0 19 13 1 0 0 0 0 14 20 1 0 0 0 0 18 21 1 1 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 22 1 0 0 0 0 19 24 1 6 0 0 0 22 25 2 0 0 0 0 23 26 2 0 0 0 0 25 27 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 20 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 M END " A glucocorticoid with the general properties of corticosteroids. It has been used by mouth in the treatment of all conditions in which corticosteroid therapy is indicated except adrenal-deficiency states for which its lack of sodium-retaining properties makes it less suitable than HYDROCORTISONE with supplementary FLUDROCORTISONE. (From Martindale, The Extra Pharmacopoeia, 30th ed, p737) f 0 17 7 0 1 3 4 NA 6 2 InChI=1S/C24H31FO6/c1-12-7-16-15-9-18(25)17-8-14(27)5-6-22(17,3)21(15)19(28)10-23(16,4)24(12,30)20(29)11-31-13(2)26/h5-6,8,12,15-16,18-19,21,28,30H,7,9-11H2,1-4H3/t12-,15+,16+,18+,19+,21-,22+,23+,24+/m1/s1 C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(C)=O 24 HYRKAAMZBDSJFJ-LFDBJOOHSA-N OFM 2703 C21H19N3O3S 393.46 203 4.54 -5.09 51264-14-3 80.32 0 amsacrine -crine " -INDIGO-08151712112D 28 31 0 0 0 0 0 0 0 0999 V2000 1.0665 -2.3992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0665 -3.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3521 -1.9857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7790 -3.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3501 -3.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3521 -1.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3623 -2.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7790 -4.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4954 -3.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3501 -4.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3623 -3.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0747 -0.7636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3623 -0.7492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0768 -1.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0665 -4.8742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4954 -4.8742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2099 -3.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3623 -4.8742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0788 -3.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7892 -1.1751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0768 -1.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2099 -4.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0788 -4.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7912 -0.7492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5057 -1.1607 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2119 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9172 -1.8752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0922 -1.8752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 8 15 2 0 0 0 0 8 16 1 0 0 0 0 9 17 2 0 0 0 0 10 15 1 0 0 0 0 10 18 2 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 2 0 0 0 0 14 21 1 0 0 0 0 16 22 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 19 23 2 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 25 28 2 0 0 0 0 M END " An aminoacridine derivative that intercalates into DNA and is used as an antineoplastic agent. f 19 2 0 0 0 0 4 NA 6 2 InChI=1S/C21H19N3O3S/c1-27-20-13-14(24-28(2,25)26)11-12-19(20)23-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21/h3-13,24H,1-2H3,(H,22,23) COC1=C(NC2=C3C=CC=CC3=NC3=CC=CC=C23)C=CC(NS(C)(=O)=O)=C1 25 XCPGHVQEEXUHNC-UHFFFAOYSA-N 2689 C22H29FO5 392.467 824 1.78 -3.89 50-02-2 94.83 0 dexamethasone 168 -methasone " -INDIGO-08151712102D 30 33 0 0 0 0 0 0 0 0999 V2000 -2.9170 -6.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6314 -6.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6314 -7.6313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9170 -8.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2025 -7.6313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2025 -6.8062 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4880 -6.3937 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4880 -8.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7736 -7.6313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7736 -6.8062 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7736 -5.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4880 -5.5687 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0591 -6.3937 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0591 -5.5687 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7255 -6.6487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2104 -5.9812 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7255 -5.3138 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3459 -8.0438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2025 -5.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4880 -7.2187 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2025 -5.1562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7736 -5.9812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0591 -7.2187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0591 -4.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0354 -5.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9805 -4.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4285 -3.9161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7875 -4.3577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3395 -4.9708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5224 -5.1003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 5 8 1 0 0 0 0 7 6 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 11 14 1 0 0 0 0 12 7 1 0 0 0 0 10 13 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 3 18 2 0 0 0 0 6 19 1 1 0 0 0 7 20 1 6 0 0 0 12 21 1 1 0 0 0 10 22 1 1 0 0 0 13 23 1 6 0 0 0 14 24 1 1 0 0 0 16 25 1 6 0 0 0 17 26 1 1 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 17 30 1 6 0 0 0 M END " An anti-inflammatory 9-fluoro-glucocorticoid. The NIH COVID-19 Treatment Guidelines Panel recommends the use of dexamethasone in patients with COVID-19 who are receiving mechanical ventilation or in those who require supplemental oxygen but are not on me-chanical ventilation. It is not recommended the use of dexamethasone or other corticosteroids in nonhospitalized patients with mild to moderate COVID-19 or in hospitalized patients with COVID-19 who do not require supplemental oxygen. f 0 16 6 0 1 2 2 NA 5 3 InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1 C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO 22 124 UREBDLICKHMUKA-CXSFZGCWSA-N OFP 2690 C22H29FO5 392.467 348 1.78 -3.89 378-44-9 94.83 0 betamethasone 1 -methasone " -INDIGO-08151712102D 30 33 0 0 0 0 0 0 0 0999 V2000 -0.3563 -4.0484 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -3.2231 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3563 -3.6388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0689 -3.6388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3563 -2.3897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0689 -3.2231 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3563 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 -2.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7815 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -1.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -2.3897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4941 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -4.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7815 -4.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -1.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -1.9740 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4941 -2.3897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4962 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2088 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 -4.8818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2108 -1.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 -2.8136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -4.0484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 29 1 1 0 0 0 4 8 1 1 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 1 0 0 0 5 12 1 0 0 0 0 13 6 1 0 0 0 0 6 14 1 0 0 0 0 6 30 1 6 0 0 0 7 15 1 0 0 0 0 9 15 1 0 0 0 0 9 16 2 0 0 0 0 10 17 2 0 0 0 0 13 12 1 0 0 0 0 13 18 1 1 0 0 0 13 19 1 0 0 0 0 20 14 1 0 0 0 0 16 21 1 0 0 0 0 17 21 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 1 0 0 0 19 23 1 6 0 0 0 20 24 1 1 0 0 0 21 25 2 0 0 0 0 22 26 1 0 0 0 0 22 27 2 0 0 0 0 26 28 1 0 0 0 0 M END " A glucocorticoid given orally, parenterally, by local injection, by inhalation, or applied topically in the management of various disorders in which corticosteroids are indicated. Its lack of mineralocorticoid properties makes betamethasone particularly suitable for treating cerebral edema and congenital adrenal hyperplasia. (From Martindale, The Extra Pharmacopoeia, 30th ed, p724) f 0 16 6 0 1 2 2 NA 5 3 InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1 C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO 22 1 UREBDLICKHMUKA-DVTGEIKXSA-N OFM 2691 C24H28N2O3 392.499 1873 4.24 -3.75 57149-07-2 45.17 0 naftopidil -dil " -INDIGO-08151712102D 29 32 0 0 0 0 0 0 0 0999 V2000 1.7897 -2.3877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0751 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7897 -3.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0751 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5023 -3.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0771 -3.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3604 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7897 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5023 -4.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2149 -3.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0771 -4.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3543 -1.1488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7897 -4.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2149 -4.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9275 -3.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3543 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9275 -4.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 -2.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7836 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7836 -1.9740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -2.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2129 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -3.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2129 -1.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9275 -2.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2129 -3.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9275 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9275 -3.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 11 13 2 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 27 2 0 0 0 0 25 28 1 0 0 0 0 26 29 2 0 0 0 0 27 29 1 0 0 0 0 M END " t 16 8 0 0 0 0 7 NA 5 1 InChI=1S/C24H28N2O3/c1-28-24-11-5-4-10-22(24)26-15-13-25(14-16-26)17-20(27)18-29-23-12-6-8-19-7-2-3-9-21(19)23/h2-12,20,27H,13-18H2,1H3 COC1=C(C=CC=C1)N1CCN(CC(O)COC2=CC=CC3=CC=CC=C23)CC1 21 HRRBJVNMSRJFHQ-UHFFFAOYSA-N 2692 C25H30NO3 392.518 2776 -1.16 -6.81 10405-02-4 46.53 0 trospium 12 " -INDIGO-08151712102D 31 35 0 0 0 0 0 0 0 0999 V2000 -0.4706 -4.0898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2435 -3.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1846 -3.6786 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9575 -4.0898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2435 -2.8541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3994 -2.8418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7104 -4.3599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6736 -4.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6736 -3.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9575 -4.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1441 -2.5329 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5758 -4.3599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6736 -2.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3876 -4.0898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2435 -5.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6715 -5.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3994 -2.0991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8868 -2.8418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1037 -3.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3876 -2.4408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1016 -3.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2435 -6.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6715 -6.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5340 -1.9129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8025 -1.3871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1016 -2.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9575 -6.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4726 -1.0762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2767 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1441 -1.7084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9380 -5.1005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 1 1 1 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 11 6 1 0 0 0 0 12 7 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 30 1 1 0 0 0 12 17 1 0 0 0 0 12 19 1 0 0 0 0 12 31 1 6 0 0 0 13 20 1 0 0 0 0 14 21 2 0 0 0 0 15 22 1 0 0 0 0 16 23 2 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 19 1 0 0 0 0 20 26 2 0 0 0 0 21 26 1 0 0 0 0 22 27 2 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 28 29 1 0 0 0 0 M CHG 1 17 1 M END " f 12 12 1 0 0 1 5 NA 4 1 InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23+ OC(C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)[N+]21CCCC1)(C1=CC=CC=C1)C1=CC=CC=C1 27 12 OYYDSUSKLWTMMQ-JKHIJQBDSA-N OFP 2693 C19H22NO4S2 392.51 2677 -1.91 -4.44 186691-13-4 59.06 0 tiotropium bromide 6 -trop- " -INDIGO-08151712112D 27 31 0 0 0 0 0 0 0 0999 V2000 9.1480 -4.6681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4336 -4.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8625 -4.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0177 -6.1188 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3271 -5.4313 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1583 -6.3250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5021 -5.6375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1177 -5.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9115 -6.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6333 -6.8406 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7052 -5.4240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4583 -6.8406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6333 -7.6656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3478 -8.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3478 -8.9031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0623 -7.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0623 -6.8406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7767 -8.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7767 -8.9031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5614 -9.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0463 -8.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5614 -7.8232 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.7767 -7.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5736 -7.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0230 -6.7747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5038 -6.1336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7336 -6.4293 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 5 1 0 0 0 0 5 8 1 6 0 0 0 4 9 1 1 0 0 0 8 10 1 0 0 0 0 9 10 1 0 0 0 0 7 11 1 6 0 0 0 6 11 1 6 0 0 0 10 12 1 1 0 0 0 10 13 1 6 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 18 1 0 0 0 0 16 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 23 1 0 0 0 0 M CHG 1 1 1 M END " A scopolamine derivative and CHOLINERGIC ANTAGONIST that functions as a BRONCHODILATOR AGENT. It is used in the treatment of CHRONIC OBSTRUCTIVE PULMONARY DISEASE. f 8 10 1 0 0 1 5 NA 5 1 InChI=1S/C19H22NO4S2/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15/h3-8,11-13,16-17,22H,9-10H2,1-2H3/q+1/t11-,12+,13-,16+,17- C[N+]1(C)[C@H]2C[C@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)C(O)(C1=CC=CS1)C1=CC=CS1 23 5 LERNTVKEWCAPOY-VOGVJGKGSA-N ONP 2694 C25H32N2O2 392.543 843 3.87 -4.35 357-56-2 32.78 0 dextromoramide " -INDIGO-08151712112D 29 32 0 0 0 0 0 0 0 0999 V2000 0.4729 -3.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1935 -3.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2416 -3.6603 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4729 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6725 -2.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9079 -3.2345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1935 -4.4730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9560 -3.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2416 -4.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2436 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1853 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6725 -1.7298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3890 -2.9663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5118 -4.9377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8445 -4.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6705 -3.6603 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2436 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1853 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3890 -1.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1014 -2.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7800 -5.7422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5886 -5.7565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6705 -4.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3849 -3.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4729 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1014 -1.7298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3849 -4.8967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1014 -3.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1014 -4.4853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 6 0 0 0 4 10 2 0 0 0 0 4 11 1 0 0 0 0 5 12 2 0 0 0 0 5 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 2 0 0 0 0 12 19 1 0 0 0 0 13 20 2 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 17 25 2 0 0 0 0 18 25 1 0 0 0 0 19 26 2 0 0 0 0 20 26 1 0 0 0 0 21 22 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 27 29 1 0 0 0 0 28 29 1 0 0 0 0 M END " An opioid analgesic structurally related to METHADONE and used in the treatment of severe pain. (From Martindale, The Extra Pharmacopoeia, 30th ed, p1070) f 12 12 1 0 0 1 6 NA 4 0 InChI=1S/C25H32N2O2/c1-21(20-26-16-18-29-19-17-26)25(22-10-4-2-5-11-22,23-12-6-3-7-13-23)24(28)27-14-8-9-15-27/h2-7,10-13,21H,8-9,14-20H2,1H3/t21-/m1/s1 C[C@H](CN1CCOCC1)C(C(=O)N1CCCC1)(C1=CC=CC=C1)C1=CC=CC=C1 22 INUNXTSAACVKJS-OAQYLSRUSA-N 2696 C24H40O4 392.58 2797 4.51 -4.3 128-13-2 77.76 0 ursodiol 45 " -INDIGO-08151712112D 33 36 0 0 0 0 0 0 0 0999 V2000 0.3543 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -3.2150 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3543 -4.0484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0669 -2.7993 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3584 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -4.4641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7795 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -1.9740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7795 -3.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -3.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -4.0484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3584 -5.2955 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7815 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -4.4641 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3563 -5.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -5.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -5.2955 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4982 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2109 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -5.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2109 -4.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9255 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2109 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2109 -5.2955 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9255 -5.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -3.6388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -6.1207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -2.3877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 31 1 6 0 0 0 4 8 1 1 0 0 0 4 9 1 0 0 0 0 4 33 1 6 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 29 1 1 0 0 0 7 9 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 6 0 0 0 11 10 1 0 0 0 0 15 11 1 0 0 0 0 11 30 1 6 0 0 0 12 16 1 1 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 15 19 1 1 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 20 17 1 0 0 0 0 18 22 1 0 0 0 0 20 23 1 0 0 0 0 20 32 1 1 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 22 26 2 0 0 0 0 27 23 1 0 0 0 0 27 24 1 0 0 0 0 27 28 1 6 0 0 0 M END " An epimer of chenodeoxycholic acid. It is a mammalian bile acid found first in the bear and is apparently either a precursor or a product of chenodeoxycholate. Its administration changes the composition of bile and may dissolve gallstones. It is used as a cholagogue and choleretic. f 0 23 1 0 0 1 4 NA 4 3 InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 20 37 RUDATBOHQWOJDD-UZVSRGJWSA-N OFP 2697 C21H25ClO5 392.88 3093 1.64 -4 52080-57-6 91.67 0 chloroprednisone -pred- " -INDIGO-08151712112D 30 33 0 0 0 0 0 0 0 0999 V2000 1.0689 -1.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -2.3897 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0689 -3.2232 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7815 -1.9740 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3563 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 -3.6388 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4942 -3.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4942 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -3.2232 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3563 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -1.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 -3.6388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3563 -4.8859 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2109 -1.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 -2.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7815 -3.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -5.7112 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7815 -4.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2109 -4.8818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 -2.8136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -4.0484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -4.0484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 30 1 6 0 0 0 4 8 1 1 0 0 0 4 9 1 6 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 12 6 1 0 0 0 0 6 13 1 0 0 0 0 6 28 1 1 0 0 0 7 10 1 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 12 11 1 0 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 12 29 1 6 0 0 0 18 13 1 0 0 0 0 14 19 1 0 0 0 0 17 20 1 1 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 21 1 0 0 0 0 18 23 1 6 0 0 0 21 24 2 0 0 0 0 22 25 2 0 0 0 0 24 26 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 M END " f 0 14 7 0 1 3 2 NA 5 2 InChI=1S/C21H25ClO5/c1-19-5-3-11(24)7-14(19)15(22)8-12-13-4-6-21(27,17(26)10-23)20(13,2)9-16(25)18(12)19/h3,5,7,12-13,15,18,23,27H,4,6,8-10H2,1-2H3/t12-,13-,15-,18+,19-,20-,21-/m0/s1 C[C@]12CC(=O)[C@H]3[C@@H](C[C@H](Cl)C4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO 23 NPSLCOWKFFNQKK-ZPSUVKRCSA-N 2698 C21H25ClO5 392.88 709 1.52 -3.6 5251-34-3 94.83 0 cloprednol -pred- " -INDIGO-08151712112D 30 33 0 0 0 0 0 0 0 0999 V2000 1.0689 -1.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -2.3897 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0689 -3.2232 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7815 -1.9740 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3563 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 -3.6388 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4942 -3.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4942 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -2.3897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3563 -3.2232 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3563 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -1.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 -3.6388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3563 -4.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2109 -1.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 -2.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7815 -3.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -5.7112 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7815 -4.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2109 -4.8818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 -2.8136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -4.0484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -4.0484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 30 1 6 0 0 0 4 8 1 1 0 0 0 4 9 1 6 0 0 0 4 10 1 0 0 0 0 11 5 1 0 0 0 0 12 6 1 0 0 0 0 6 13 1 0 0 0 0 6 28 1 1 0 0 0 7 10 1 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 12 11 1 0 0 0 0 11 16 1 1 0 0 0 12 17 1 0 0 0 0 12 29 1 6 0 0 0 13 18 2 0 0 0 0 14 19 1 0 0 0 0 17 20 1 1 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 21 1 0 0 0 0 18 23 1 0 0 0 0 21 24 2 0 0 0 0 22 25 2 0 0 0 0 24 26 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 M END " relative anti-inflammatory potency twice prednisolone; synthetic glucocorticoid; structure f 0 13 8 0 1 2 2 NA 5 3 InChI=1S/C21H25ClO5/c1-19-5-3-11(24)7-14(19)15(22)8-12-13-4-6-21(27,17(26)10-23)20(13,2)9-16(25)18(12)19/h3,5,7-8,12-13,16,18,23,25,27H,4,6,9-10H2,1-2H3/t12-,13-,16-,18+,19-,20-,21-/m0/s1 C[C@]12C[C@H](O)[C@H]3[C@@H](C=C(Cl)C4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO 22 YTJIBEDMAQUYSZ-FDNPDPBUSA-N 2699 C14H23N3O10 393.349 2092 -2.91 -1.97 67-43-6 196.22 1 pentetic acid 1 " -INDIGO-08151712112D 27 26 0 0 0 0 0 0 0 0999 V2000 0.0000 -3.2101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4281 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -4.4459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -2.7968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -2.7968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 -4.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -5.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8562 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8562 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 -1.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4281 -1.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2842 -3.2101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -1.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7059 -1.9600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 -0.7366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2842 -3.2101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 -1.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7202 -1.9846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4281 -0.7366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 17 22 1 0 0 0 0 17 23 2 0 0 0 0 18 24 1 0 0 0 0 18 25 2 0 0 0 0 19 26 1 0 0 0 0 19 27 2 0 0 0 0 M END " An iron chelating agent with properties like EDETIC ACID. DTPA has also been used as a chelator for other metals, such as plutonium. f 0 9 5 0 0 5 16 NA 13 5 InChI=1S/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27) OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CCN(CC(O)=O)CC(O)=O 5 1 QPCDCPDFJACHGM-UHFFFAOYSA-N 2700 C20H15N3O6 393.355 2411 1.06 -3.22 91421-42-0 125.55 0 rubitecan -tecan " -INDIGO-08151712112D 29 33 0 0 0 0 0 0 0 0999 V2000 -1.0710 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -1.9781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7836 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7836 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 -3.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -3.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -3.2252 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2088 -1.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 -4.0566 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -3.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -4.0504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2109 -3.6368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2088 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -4.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -4.0566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2109 -4.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9235 -3.2211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -5.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4942 -4.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -5.7194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2088 -4.0607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4942 -5.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2088 -3.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9235 -4.4723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 10 1 0 0 0 0 12 7 1 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 14 2 0 0 0 0 11 15 2 0 0 0 0 12 16 1 1 0 0 0 12 17 1 6 0 0 0 12 18 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 18 22 2 0 0 0 0 19 20 1 0 0 0 0 19 23 2 0 0 0 0 20 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 26 29 2 0 0 0 0 M CHG 2 26 1 28 -1 M END " f 9 5 6 0 0 2 2 NA 9 1 InChI=1S/C20H15N3O6/c1-2-20(26)13-7-16-17-10(8-22(16)18(24)12(13)9-29-19(20)25)6-11-14(21-17)4-3-5-15(11)23(27)28/h3-7,26H,2,8-9H2,1H3/t20-/m0/s1 CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=CC4=C(C=CC=C4N=C13)[N+]([O-])=O)C2=O 28 VHXNKPBCCMUMSW-FQEVSTJZSA-N 2701 C16H15N3O7S 393.37 2508 -0.38 -3.96 14376-16-0 161.9 0 sulfaloxic acid sulfa- " -INDIGO-08151712112D 27 28 0 0 0 0 0 0 0 0999 V2000 2.1536 -4.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1536 -3.2222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4392 -4.4608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8681 -4.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4392 -2.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5805 -4.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8681 -5.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4392 -1.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7247 -3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5805 -3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2970 -4.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5805 -5.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7247 -1.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0102 -2.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2970 -2.8108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2970 -5.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0102 -1.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7042 -1.5722 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1157 -0.8598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2907 -0.8598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -1.9612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5744 -1.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2970 -1.9489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 2 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 M END " f 12 1 3 0 0 3 5 NA 10 5 InChI=1S/C16H15N3O7S/c20-9-17-16(24)19-27(25,26)11-7-5-10(6-8-11)18-14(21)12-3-1-2-4-13(12)15(22)23/h1-8,20H,9H2,(H,18,21)(H,22,23)(H2,17,19,24) OCNC(=O)NS(=O)(=O)C1=CC=C(NC(=O)C2=C(C=CC=C2)C(O)=O)C=C1 21 UPCBSVILVWKHIG-UHFFFAOYSA-N 2702 C22H23N3O4 393.443 1045 4.19 -4.64 183321-74-6 74.73 0 erlotinib 32 -tinib " -INDIGO-08151712112D 29 31 0 0 0 0 0 0 0 0999 V2000 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 9 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 3 0 0 0 0 17 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 8 29 1 0 0 0 0 M END " A quinazoline derivative and ANTINEOPLASTIC AGENT that functions as a PROTEIN KINASE INHIBITOR for EGFR associated tyrosine kinase. It is used in the treatment of NON-SMALL CELL LUNG CANCER. f 14 6 0 2 0 0 10 NA 7 1 InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25) COCCOC1=CC2=C(C=C1OCCOC)C(NC1=CC=CC(=C1)C#C)=NC=N2 18 13 AAKJLRGGTJKAMG-UHFFFAOYSA-N OFP 2704 C15H10BrClN4S 393.69 409 2.86 -3.83 57801-81-7 43.07 0 brotizolam -azepam " -INDIGO-08151712112D 22 25 0 0 0 0 0 0 0 0999 V2000 -2.1249 -2.1434 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.4105 -2.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4105 -3.3819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7022 -2.1434 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 -3.3819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 -2.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2989 -4.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -2.1434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1239 -4.1475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4156 -4.5590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4187 -2.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4187 -3.3819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4012 -5.3820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1382 -4.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1249 -2.1434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1290 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1249 -1.3184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3132 -5.7955 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1096 -5.8098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8424 -4.5836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8302 -5.4086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 12 18 2 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 16 18 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 M END " f 12 2 1 0 2 1 1 NA 4 0 InChI=1S/C15H10BrClN4S/c1-8-19-20-13-7-18-14(9-4-2-3-5-11(9)17)10-6-12(16)22-15(10)21(8)13/h2-6H,7H2,1H3 CC1=NN=C2CN=C(C3=C(SC(Br)=C3)N12)C1=C(Cl)C=CC=C1 21 UMSGKTJDUHERQW-UHFFFAOYSA-N 2705 C18H18BrClN2O 393.71 1716 4.26 -5.5 84031-17-4 24.83 0 metaclazepam -azepam " -INDIGO-08151712112D 23 25 0 0 0 0 0 0 0 0999 V2000 1.3246 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3246 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6101 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0390 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6101 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1064 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7535 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0390 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8967 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1064 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8188 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4680 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7238 -3.5600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1823 -3.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8188 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1824 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1680 -4.7965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5260 -3.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5332 -3.2120 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.8824 -5.2079 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5547 -5.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2466 -3.9469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2610 -4.7719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 M END " t 12 5 1 0 2 1 3 NA 3 0 InChI=1S/C18H18BrClN2O/c1-22-13(11-23-2)10-21-18(14-5-3-4-6-16(14)20)15-9-12(19)7-8-17(15)22/h3-9,13H,10-11H2,1-2H3 COCC1CN=C(C2=CC(Br)=CC=C2N1C)C1=C(Cl)C=CC=C1 17 WABYCCJHARSRBH-UHFFFAOYSA-N 2706 C19H21ClFN3O3 393.84 4111 0.97 -3.44 141388-76-3 86.87 0 besifloxacin 2 -floxacin " -INDIGO-08151712112D 27 30 0 0 0 0 0 0 0 0999 V2000 -0.1432 -1.8945 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1432 -2.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5708 -3.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8552 -3.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2828 -2.7190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5708 -3.9650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8552 -3.9650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5692 -2.7211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9948 -3.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2828 -1.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2828 -4.3803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1432 -4.3803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5692 -4.3783 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7513 -1.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0848 -3.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9948 -3.9650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.1826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6981 -1.1826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2828 -5.2049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4960 -1.5610 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9093 -3.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7088 -4.3783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4960 -0.7365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2367 -1.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4249 -2.7211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4229 -3.9650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7088 -5.2028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 2 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 16 1 0 0 0 0 11 19 2 0 0 0 0 20 14 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 20 23 1 1 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 22 27 2 0 0 0 0 24 25 1 0 0 0 0 M END " Besifloxacin is an 8-chloro fluoroquinolone with a N-1 cyclopropyl group. The compound has activity against Gram-positive and Gram-negative bacteria due to the inhibition of both bacterial DNA gyrase and topoisomerase IV. DNA gyrase is an essential enzyme required for replication, transcription and repair of bacterial DNA. Topoisomerase IV is an essential enzyme required for partitioning of the chromosomal DNA during bacterial cell division. f 6 9 4 0 2 2 3 NA 6 2 InChI=1S/C19H21ClFN3O3/c20-15-16-12(18(25)13(19(26)27)9-24(16)11-4-5-11)7-14(21)17(15)23-6-2-1-3-10(22)8-23/h7,9-11H,1-6,8,22H2,(H,26,27)/t10-/m1/s1 N[C@@H]1CCCCN(C1)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1Cl)C(O)=O 20 2 QFFGVLORLPOAEC-SNVBAGLBSA-N ONP 2707 C13H16ClN3O5S2 393.86 3668 0.43 -4.14 3754-19-6 138.92 0 ambuside " -INDIGO-08151712112D 24 24 0 0 0 0 0 0 0 0999 V2000 0.7145 -2.7985 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1259 -2.0840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3009 -2.0840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.2735 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -4.4485 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -5.6870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3009 -5.9879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 -5.2735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 14 17 1 4 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 2 0 0 0 0 16 21 2 0 0 0 0 17 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 4 0 0 0 M END " f 6 2 5 0 1 1 6 NA 8 3 InChI=1S/C13H16ClN3O5S2/c1-3-5-17-24(21,22)13-8-12(23(15,19)20)10(14)7-11(13)16-6-4-9(2)18/h3-4,6-8,17-18H,1,5H2,2H3,(H2,15,19,20) CC(O)=CC=NC1=C(C=C(C(Cl)=C1)S(N)(=O)=O)S(=O)(=O)NCC=C 14 SGYBHNVEILSSGC-UHFFFAOYSA-N 2708 C21H27FO6 394.439 2725 0.71 -2.67 124-94-7 115.06 0 triamcinolone 4 -olone " -INDIGO-08151712112D 30 33 0 0 0 0 0 0 0 0999 V2000 -0.3563 -4.0484 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -3.2231 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3563 -3.6388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0689 -3.6388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3563 -2.3897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0689 -3.2231 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3563 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 -2.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7815 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -1.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -2.3897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4941 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -4.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7815 -4.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -1.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -1.9740 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4941 -2.3897 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4962 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2088 -1.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 -4.8818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2108 -1.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 -2.8136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -4.0484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 29 1 1 0 0 0 4 8 1 1 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 1 0 0 0 5 12 1 0 0 0 0 13 6 1 0 0 0 0 6 14 1 0 0 0 0 6 30 1 6 0 0 0 7 15 1 0 0 0 0 9 15 1 0 0 0 0 9 16 2 0 0 0 0 10 17 2 0 0 0 0 13 12 1 0 0 0 0 13 18 1 1 0 0 0 13 19 1 0 0 0 0 20 14 1 0 0 0 0 16 21 1 0 0 0 0 17 21 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 1 0 0 0 19 23 1 6 0 0 0 20 24 1 6 0 0 0 21 25 2 0 0 0 0 22 26 1 0 0 0 0 22 27 2 0 0 0 0 26 28 1 0 0 0 0 M END " A glucocorticoid given, as the free alcohol or in esterified form, orally, intramuscularly, by local injection, by inhalation, or applied topically in the management of various disorders in which corticosteroids are indicated. (From Martindale, The Extra Pharmacopoeia, 30th ed, p739) f 0 15 6 0 1 2 2 NA 6 4 InChI=1S/C21H27FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h5-7,13-16,23,25-26,28H,3-4,8-10H2,1-2H3/t13-,14-,15+,16-,18-,19-,20-,21-/m0/s1 C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)CO 22 2 GFNANZIMVAIWHM-OBYCQNJPSA-N OFM 2709 C22H28F2O4 394.459 3141 2.45 -3.95 2607-06-9 74.6 0 diflucortolone -olone " -INDIGO-08151712112D 30 33 0 0 0 0 0 0 0 0999 V2000 -0.3563 -4.0484 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -3.2232 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3563 -3.6388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0689 -3.6388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3563 -2.3897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0689 -3.2232 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3563 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 -2.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7815 -3.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -1.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -2.3897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4942 -3.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -4.8859 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7815 -4.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -1.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -1.9740 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4942 -2.3897 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3563 -5.7112 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2088 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2109 -4.8818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2109 -1.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 -2.8136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -4.0484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 29 1 1 0 0 0 4 8 1 1 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 1 0 0 0 5 12 1 0 0 0 0 13 6 1 0 0 0 0 6 14 1 0 0 0 0 6 30 1 6 0 0 0 15 7 1 0 0 0 0 15 9 1 0 0 0 0 9 16 2 0 0 0 0 10 17 2 0 0 0 0 13 12 1 0 0 0 0 13 18 1 1 0 0 0 13 19 1 0 0 0 0 20 14 1 0 0 0 0 15 21 1 6 0 0 0 16 22 1 0 0 0 0 17 22 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 1 0 0 0 20 24 1 6 0 0 0 22 25 2 0 0 0 0 23 26 1 0 0 0 0 23 27 2 0 0 0 0 26 28 1 0 0 0 0 M END " A topical glucocorticoid used in various DERMATOSES. It is absorbed through the skin, bound to plasma albumin, and may cause adrenal suppression. It is also administered as the valerate. f 0 16 6 0 2 2 2 NA 4 2 InChI=1S/C22H28F2O4/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-21(15,3)22(14,24)18(28)9-20(13,2)19(11)17(27)10-25/h4-5,7,11,13-14,16,18-19,25,28H,6,8-10H2,1-3H3/t11-,13+,14+,16+,18+,19-,20+,21+,22+/m1/s1 C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO 22 OGPWIDANBSLJPC-RFPWEZLHSA-N 2710 C20H21F3N2OS 394.46 3230 4.91 -5.47 30223-48-4 23.55 0 fluacizine " -INDIGO-08151712112D 27 29 0 0 0 0 0 0 0 0999 V2000 -4.3974 0.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 0.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1599 -0.5230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3974 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3349 -0.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9224 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0974 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6849 -0.5230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6849 -1.9520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0974 -2.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9224 -2.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3349 -3.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9224 -4.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0974 -4.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6849 -3.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1401 -3.3809 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5526 -2.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1401 -1.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5526 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3776 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7901 -1.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3776 -2.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7901 -0.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2026 0.1914 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5046 -0.9355 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0757 -0.1105 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 10 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 M END " Russian drug; 2-trifluoromethyl analog of chloracizine; RN given refers to parent cpd f 12 7 1 0 3 1 6 NA 3 0 InChI=1S/C20H21F3N2OS/c1-3-24(4-2)12-11-19(26)25-15-7-5-6-8-17(15)27-18-10-9-14(13-16(18)25)20(21,22)23/h5-10,13H,3-4,11-12H2,1-2H3 CCN(CC)CCC(=O)N1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F 18 VHEOUJNDDFHPGJ-UHFFFAOYSA-N 2728 C22H27N3O4 397.475 3734 4.3 -3.66 537-12-2 79.9 0 diperodon -caine " -INDIGO-08151712112D 29 31 0 0 0 0 0 0 0 0999 V2000 0.3583 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -6.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 13 18 1 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 25 28 2 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 M END " f 12 8 2 0 0 2 9 NA 7 2 InChI=1S/C22H27N3O4/c26-21(23-18-10-4-1-5-11-18)28-17-20(16-25-14-8-3-9-15-25)29-22(27)24-19-12-6-2-7-13-19/h1-2,4-7,10-13,20H,3,8-9,14-17H2,(H,23,26)(H,24,27) O=C(NC1=CC=CC=C1)OCC(CN1CCCCC1)OC(=O)NC1=CC=CC=C1 22 YUGZHQHSNYIFLG-UHFFFAOYSA-N 2711 C23H38O5 394.552 1284 3.76 -4.35 64318-79-2 83.83 0 gemeprost -prost " -INDIGO-08151712112D 28 28 0 0 0 0 0 0 0 0999 V2000 1.0548 -2.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7697 -2.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3400 -2.5152 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4845 -2.1035 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3134 -2.0113 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0717 -3.2874 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1993 -2.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4845 -1.2781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3134 -1.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9975 -2.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5469 -3.9653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7599 -3.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9141 -2.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1993 -3.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9141 -2.9289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0282 -0.7722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7819 -2.2612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6289 -2.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7512 -1.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3437 -2.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4640 -0.7599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0586 -2.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1870 -1.1613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9018 -0.7476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6228 -1.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3376 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6228 -1.9745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0586 -1.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 4 2 1 0 0 0 0 3 1 1 1 0 0 0 3 5 1 0 0 0 0 6 3 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 1 0 0 0 5 9 1 6 0 0 0 5 10 1 0 0 0 0 6 11 1 6 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 17 2 0 0 0 0 13 18 1 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 M END " used for preoperative dilation of cervix before surgical abortion; RN given refers to (2E,11alpha,13E,15R)-isomer f 0 17 6 0 0 2 13 NA 5 2 InChI=1S/C23H38O5/c1-5-6-15-23(2,3)21(26)14-13-18-17(19(24)16-20(18)25)11-9-7-8-10-12-22(27)28-4/h10,12-14,17-18,20-21,25-26H,5-9,11,15-16H2,1-4H3/b12-10+,14-13+/t17-,18-,20-,21-/m1/s1 CCCCC(C)(C)[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCC\C=C\C(=O)OC 9 KYBOHGVERHWSSV-VNIVIJDLSA-N 2713 C14H13N5O5S2 395.41 533 -0.48 -3.65 91832-40-5 158.21 0 cefdinir 92 cef- " -INDIGO-08151712112D 27 29 0 0 0 0 0 0 0 0999 V2000 1.1280 -5.9797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4135 -6.3932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8424 -6.3932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1280 -5.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4115 -4.7432 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8404 -4.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4115 -3.9182 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4135 -4.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5548 -5.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8404 -3.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4135 -3.9182 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1280 -3.5047 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9970 -5.3266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2693 -4.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1280 -3.5047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8424 -3.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5569 -3.5047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8424 -4.7432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2713 -3.9182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5569 -2.6797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2713 -4.7432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2099 -2.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8731 -2.1761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9438 -1.4043 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1126 -1.4043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6275 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4115 -3.0932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 7 5 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 11 7 1 0 0 0 0 7 12 1 0 0 0 0 7 27 1 6 0 0 0 11 8 1 0 0 0 0 8 13 2 0 0 0 0 9 14 2 0 0 0 0 10 12 1 0 0 0 0 11 15 1 1 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M END " A third-generation oral cephalosporin antibacterial agent that is used to treat bacterial infections of the respiratory tract and skin. f 3 3 8 0 0 4 5 NA 10 4 InChI=1S/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1 NC1=NC(=CS1)C(=N\O)\C(=O)N[C@H]1[C@H]2SCC(C=C)=C(N2C1=O)C(O)=O 20 85 RTXOFQZKPXMALH-GHXIOONMSA-N OFP 2714 C22H22FN3O3 395.434 1524 2.92 -3.4 74050-98-9 69.72 0 ketanserin -anserin " -INDIGO-08151712112D 29 32 0 0 0 0 0 0 0 0999 V2000 -2.8618 -3.2242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8618 -2.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5742 -1.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1495 -1.9836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5742 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2866 -2.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4350 -2.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1495 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8618 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2866 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9990 -1.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7206 -1.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4350 -0.7390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9990 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -2.3971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7083 -1.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -3.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4227 -2.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7083 -3.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4227 -3.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1392 -3.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1392 -4.4586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 -3.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 -2.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5681 -3.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5681 -1.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2825 -3.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2825 -2.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9970 -1.9836 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 10 14 1 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 M END " A selective serotonin receptor antagonist with weak adrenergic receptor blocking properties. The drug is effective in lowering blood pressure in essential hypertension. It also inhibits platelet aggregation. It is well tolerated and is particularly effective in older patients. f 12 7 3 0 1 3 5 NA 6 1 InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29) FC1=CC=C(C=C1)C(=O)C1CCN(CCN2C(=O)NC3=CC=CC=C3C2=O)CC1 24 FPCCSQOGAWCVBH-UHFFFAOYSA-N 2715 C22H25N3O4 395.459 2817 1.87 -3.61 81840-15-5 71.11 0 vesnarinone -rinone " -INDIGO-08151712112D 29 32 0 0 0 0 0 0 0 0999 V2000 -1.4269 -3.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -4.4587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -3.2222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 -3.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -2.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -2.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -3.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 -3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -2.3972 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -1.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 -2.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -0.7472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2847 -1.9837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -2.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9991 -2.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -2.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2826 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2826 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9971 -0.7390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 20 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 24 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 M END " f 12 8 2 0 0 2 4 NA 7 1 InChI=1S/C22H25N3O4/c1-28-19-7-3-16(14-20(19)29-2)22(27)25-11-9-24(10-12-25)17-5-6-18-15(13-17)4-8-21(26)23-18/h3,5-7,13-14H,4,8-12H2,1-2H3,(H,23,26) COC1=C(OC)C=C(C=C1)C(=O)N1CCN(CC1)C1=CC=C2NC(=O)CCC2=C1 24 ZVNYJIZDIRKMBF-UHFFFAOYSA-N 2729 C24H31NO4 397.515 969 5.23 -5.3 14009-24-6 48.95 1 drotaverine -verine " -INDIGO-08151712112D 29 31 0 0 0 0 0 0 0 0999 V2000 -0.0021 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -4.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -4.8640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -5.6972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -5.6972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -6.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -6.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -4.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -5.6972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -4.4525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8558 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -6.1087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 -4.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 -5.6972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2847 -4.4525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2847 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2847 -6.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 14 1 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 M END " Hungarian drug; RN given refers to parent cpd; structure f 12 10 2 0 0 0 9 NA 5 1 InChI=1S/C24H31NO4/c1-5-26-21-10-9-17(14-22(21)27-6-2)13-20-19-16-24(29-8-4)23(28-7-3)15-18(19)11-12-25-20/h9-10,13-16,25H,5-8,11-12H2,1-4H3/b20-13- CCOC1=C(OCC)C=C(\C=C2/NCCC3=CC(OCC)=C(OCC)C=C23)C=C1 17 OMFNSKIUKYOYRG-MOSHPQCFSA-N 2718 C23H26FN3O2 395.478 2470 3 -3.38 749-02-0 52.65 0 spiperone -perone " -INDIGO-08151712112D 29 32 0 0 0 0 0 0 0 0999 V2000 -2.3571 -2.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0716 -3.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0716 -3.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3571 -4.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6427 -3.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6427 -3.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9282 -4.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2137 -3.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9282 -5.1563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5007 -4.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2152 -3.9187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9297 -4.3312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6441 -3.9187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9297 -5.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6441 -5.5688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3586 -5.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3586 -4.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1288 -4.8606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4018 -5.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1987 -6.1936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6480 -5.5017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3423 -4.0637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1392 -3.8502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3528 -3.0533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7694 -2.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9725 -2.6834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7590 -3.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7606 -6.4993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7861 -2.6812 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 13 12 1 0 0 0 0 12 14 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 18 21 1 0 0 0 0 18 16 1 0 0 0 0 16 19 1 0 0 0 0 18 22 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 22 23 1 0 0 0 0 22 27 2 0 0 0 0 19 28 2 0 0 0 0 2 29 1 0 0 0 0 M END " A spiro butyrophenone analog similar to HALOPERIDOL and other related compounds. It has been recommended in the treatment of SCHIZOPHRENIA. f 12 9 2 0 1 2 6 NA 5 1 InChI=1S/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29) FC1=CC=C(C=C1)C(=O)CCCN1CCC2(CC1)N(CNC2=O)C1=CC=CC=C1 23 DKGZKTPJOSAWFA-UHFFFAOYSA-N 2719 C24H29NO4 395.499 1077 5.9 -5.65 486-47-5 49.81 1 ethaverine -verine " -INDIGO-08151712112D 29 31 0 0 0 0 0 0 0 0999 V2000 -0.0021 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -4.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -4.8640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -5.6972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -5.6972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -6.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -6.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -4.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -5.6972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -4.4525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8558 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -6.1087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 -4.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 -5.6972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2847 -4.4525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2847 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2847 -6.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 14 2 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 M END " tetraethyl homolog of papaverine; smooth muscle relaxant; RN given refers to parent cpd; structure f 15 9 0 0 0 0 10 NA 5 0 InChI=1S/C24H29NO4/c1-5-26-21-10-9-17(14-22(21)27-6-2)13-20-19-16-24(29-8-4)23(28-7-3)15-18(19)11-12-25-20/h9-12,14-16H,5-8,13H2,1-4H3 CCOC1=C(OCC)C=C(CC2=NC=CC3=CC(OCC)=C(OCC)C=C23)C=C1 17 ZOWYFYXTIWQBEP-UHFFFAOYSA-N 2720 C20H33N3O3S 395.56 2339 3.73 -3.41 87056-78-8 72.88 0 quinagolide -golide " -INDIGO-08151712112D 29 31 0 0 0 0 0 0 0 0999 V2000 -0.3562 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.3870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3583 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.2120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7851 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -3.2120 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7851 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -3.2120 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1986 -2.4975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3736 -2.4975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -4.0370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.5620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 7 5 1 0 0 0 0 5 8 1 0 0 0 0 5 29 1 6 0 0 0 9 6 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 28 1 1 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 1 0 0 0 10 14 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 16 20 2 0 0 0 0 16 21 2 0 0 0 0 17 22 1 0 0 0 0 17 23 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 M END " f 6 14 0 0 0 0 5 NA 6 2 InChI=1S/C20H33N3O3S/c1-4-10-22-14-17(21-27(25,26)23(5-2)6-3)11-16-12-18-15(13-19(16)22)8-7-9-20(18)24/h7-9,16-17,19,21,24H,4-6,10-14H2,1-3H3/t16-,17+,19-/m1/s1 CCCN1C[C@H](C[C@@H]2CC3=C(C[C@@H]12)C=CC=C3O)NS(=O)(=O)N(CC)CC 19 GDFGTRDCCWFXTG-ZIFCJYIRSA-N 2721 C20H26ClNO5 395.88 713 3.87 -3.8 68206-94-0 65.07 0 cloricromen " -INDIGO-08151712112D 27 28 0 0 0 0 0 0 0 0999 V2000 1.0707 -4.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -3.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 -3.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -3.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -1.5640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 -0.7370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9264 -3.2202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7831 -1.5640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6409 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9264 -4.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3553 -3.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6409 -4.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2120 -1.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9264 -1.9775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2120 -0.7390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6409 -1.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3553 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 M END " f 6 10 4 0 1 2 10 NA 6 0 InChI=1S/C20H26ClNO5/c1-5-22(6-2)11-10-15-13(4)14-8-9-16(26-12-17(23)25-7-3)18(21)19(14)27-20(15)24/h8-9H,5-7,10-12H2,1-4H3 CCOC(=O)COC1=CC=C2C(C)=C(CCN(CC)CC)C(=O)OC2=C1Cl 14 GYNNRVJJLAVVTQ-UHFFFAOYSA-N 2723 C16H16N2O6S2 396.43 574 0.04 -3.88 153-61-7 113.01 0 cefalotin " -INDIGO-08151712112D 27 29 0 0 0 0 0 0 0 0999 V2000 0.7247 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0102 -4.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4391 -4.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7247 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0082 -2.3869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4371 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0082 -1.5619 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8168 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1515 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4371 -1.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8168 -1.5619 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7247 -1.1484 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4002 -2.9683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5312 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5804 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2457 -1.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2969 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5804 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2457 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9601 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9601 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2283 -3.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6132 -2.2928 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0594 -3.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2969 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0082 -0.7370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 7 5 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 11 7 1 0 0 0 0 7 12 1 0 0 0 0 7 27 1 6 0 0 0 11 8 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 1 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 26 2 0 0 0 0 M END " A cephalosporin antibiotic. f 4 6 6 0 0 4 7 NA 8 2 InChI=1S/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/t12-,15-/m1/s1 CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CC1=CC=CS1)C2=O)C(O)=O 20 XIURVHNZVLADCM-IUODEOHRSA-N OFM 2724 C26H36O3 396.571 1059 7.35 -6.53 313-06-4 46.53 1 estradiol cypionate 2 estr- " -INDIGO-08151712112D 32 36 0 0 0 0 0 0 0 0999 V2000 -0.3154 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3154 -3.2150 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3154 -4.0484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3973 -2.7993 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0280 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0280 -4.4641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1099 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3973 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1099 -3.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7406 -3.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7406 -4.0484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0280 -5.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1119 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4532 -4.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7406 -5.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8266 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1119 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4532 -5.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1679 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5413 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1679 -5.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8805 -4.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2559 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8805 -5.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4955 -2.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9399 -1.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5951 -5.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3269 -2.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5931 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0280 -3.6388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7406 -4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3154 -4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 32 1 6 0 0 0 4 8 1 1 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 30 1 1 0 0 0 7 9 1 0 0 0 0 8 13 1 0 0 0 0 11 10 1 0 0 0 0 11 14 1 0 0 0 0 11 31 1 6 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 2 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 18 1 0 0 0 0 16 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 28 29 1 0 0 0 0 M END " f 6 19 1 0 0 1 5 NA 3 1 InChI=1S/C26H36O3/c1-26-15-14-21-20-10-8-19(27)16-18(20)7-9-22(21)23(26)11-12-24(26)29-25(28)13-6-17-4-2-3-5-17/h8,10,16-17,21-24,27H,2-7,9,11-15H2,1H3/t21-,22-,23+,24+,26+/m1/s1 C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(O)=C4)[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1 26 2 UOACKFBJUYNSLK-XRKIENNPSA-N OFP 2725 C28H44O 396.659 2838 9.39 -5.96 50-14-6 20.23 1 ergocalciferol 50 -calci- " -INDIGO-08151712112D 29 31 0 0 1 0 0 0 0 0999 V2000 -3.3292 2.8379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5223 2.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9702 3.2795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2673 1.8818 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8194 1.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4604 1.7103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2054 0.9256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 0.7541 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1536 1.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -0.0305 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6284 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -1.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -1.1104 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6411 -0.2854 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5549 0.5350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -2.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 -3.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 -4.8229 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4990 -5.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -5.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -4.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -3.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 6 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 1 0 0 0 10 8 1 6 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 12 1 6 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 14 15 1 6 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 13 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 1 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 22 28 1 0 0 0 0 28 29 2 0 0 0 0 M END " f 0 20 8 0 0 0 5 NA 1 1 InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1 CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C 17 49 MECHNRXZTMCUDQ-RKHKHRCZSA-N OFP 2734 C18H14N4O5S 398.39 2525 4 -3.93 599-79-1 141.31 0 sulfasalazine 17 -salazine " -INDIGO-08151712112D 28 30 0 0 0 0 0 0 0 0999 V2000 5.7158 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -4.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -5.7750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.0190 -6.4895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8440 -5.0605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -7.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 M END " A drug that is used in the management of inflammatory bowel diseases. Its activity is generally considered to lie in its metabolic breakdown product, 5-aminosalicylic acid (see MESALAMINE) released in the colon. (From Martindale, The Extra Pharmacopoeia, 30th ed, p907) f 17 0 1 0 0 1 5 NA 9 3 InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,23H,(H,19,22)(H,24,25)/b21-20+ OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(C=C1)S(=O)(=O)NC1=CC=CC=N1 23 17 NCEXYHBECQHGNR-QZQOTICOSA-N OFP 2726 C9H5I2NO 396.954 1457 4.14 -3.69 83-73-8 33.12 0 diiodohydroxyquinoline 15 -quine " -INDIGO-08151712112D 13 14 0 0 0 0 0 0 0 0999 V2000 -0.3560 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -1.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -1.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -2.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -1.5610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7820 -1.5631 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -2.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -3.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -3.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7820 -1.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -4.0468 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1.7820 -2.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 8 9 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 M END " One of the halogenated 8-quinolinols widely used as an intestinal antiseptic, especially as an antiamebic agent. It is also used topically in other infections and may cause CNS and eye damage. It is known by very many similar trade names world-wide. f 9 0 0 0 2 0 0 NA 2 1 InChI=1S/C9H5I2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H OC1=C2N=CC=CC2=C(I)C=C1I 11 15 UXZFQZANDVDGMM-UHFFFAOYSA-N 2727 C14H15N5O5S2 397.42 3074 0.58 -3.36 65052-63-3 147.21 0 cefetamet cef- " -INDIGO-08151712112D 27 29 0 0 0 0 0 0 0 0999 V2000 2.1393 -5.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -6.3256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 -6.3256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -5.0892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 -4.6757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 -4.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 -3.8507 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5978 -4.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5682 -5.0892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 -3.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5978 -3.8507 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1393 -3.4392 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0164 -5.2591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1146 -3.4392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1146 -2.6142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3143 -1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5998 -2.2007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -1.9202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5998 -1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8537 -2.3337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0532 -2.0123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3337 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5682 -1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7370 -1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4974 -0.7370 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5251 -1.7503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 -3.0257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 7 5 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 11 7 1 0 0 0 0 7 12 1 0 0 0 0 7 27 1 6 0 0 0 11 8 1 0 0 0 0 8 13 2 0 0 0 0 10 12 1 0 0 0 0 11 14 1 1 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 22 25 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 M END " active against Neisseria gonorrhoeae; structure given in first source f 3 5 6 0 0 4 5 NA 10 3 InChI=1S/C14H15N5O5S2/c1-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24-2)6-4-26-14(15)16-6/h4,8,12H,3H2,1-2H3,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(C)=C(N2C1=O)C(O)=O)C1=CSC(N)=N1 19 MQLRYUCJDNBWMV-GHXIOONMSA-N 137 F6S 146.05 4039 1.68 2551-62-4 sulfur hexafluoride 1 " -INDIGO-08151712082D 7 6 0 0 0 0 0 0 0 0999 V2000 1.2375 0.7145 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.7145 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.7145 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.7145 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 M END " Sulfur hexafluoride. An inert gas used mainly as a test gas in respiratory physiology. Other uses include its injection in vitreoretinal surgery to restore the vitreous chamber and as a tracer in monitoring the dispersion and deposition of air pollutants. f 0 0 0 0 6 0 0 NA 0 0 InChI=1S/F6S/c1-7(2,3,4,5)6 FS(F)(F)(F)(F)F 0 1 SFZCNBIFKDRMGX-UHFFFAOYSA-N OFP 2730 C22H24FN3OS 397.51 2668 3.44 -4.74 57648-21-2 35.58 0 timiperone -perone " -INDIGO-08151712112D 28 31 0 0 0 0 0 0 0 0999 V2000 -1.7851 -0.7370 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4995 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4995 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6429 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6429 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3594 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3594 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9326 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9326 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3594 -4.8619 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 M END " f 12 8 2 0 1 2 6 NA 4 1 InChI=1S/C22H24FN3OS/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-10,18H,3,6,11-15H2,(H,24,28) FC1=CC=C(C=C1)C(=O)CCCN1CCC(CC1)N1C(=S)NC2=C1C=CC=C2 22 YDLQKLWVKKFPII-UHFFFAOYSA-N 2731 C18H15Cl3N2S 397.74 2495 6.27 -5.49 61318-90-9 17.82 1 sulconazole 5 -conazole " -INDIGO-08151712112D 25 27 0 0 0 0 0 0 0 0999 V2000 -3.4768 -5.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1913 -5.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1913 -6.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4768 -7.1009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7623 -6.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7623 -5.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9057 -7.1009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0478 -5.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3334 -5.8634 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6189 -5.4509 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0956 -5.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6189 -4.6259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0956 -4.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0956 -3.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6189 -2.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3334 -3.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3334 -4.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0956 -6.6884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5719 -7.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3169 -7.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5081 -7.9579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7630 -7.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0478 -4.6259 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6189 -2.1509 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0956 -5.0384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 6 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 11 18 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 17 23 1 0 0 0 0 15 24 1 0 0 0 0 10 25 1 1 0 0 0 M END " f 15 3 0 0 3 0 6 NA 2 0 InChI=1S/C18H15Cl3N2S/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2/t18-/m0/s1 ClC1=CC=C(CS[C@@H](CN2C=CN=C2)C2=CC=C(Cl)C=C2Cl)C=C1 17 5 AFNXATANNDIXLG-SFHVURJKSA-N OFP 2733 C12H15AsN6OS2 398.33 3336 2.48 -2.7 494-79-1 122.97 0 melarsoprol " -INDIGO-08151712112D 22 24 0 0 0 0 0 0 0 0999 V2000 -2.1434 6.7661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 7.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 8.0036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 8.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 9.2411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 8.0036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 7.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 6.7661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 5.9411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 5.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 4.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 4.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.4661 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 2.9812 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 2.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 2.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 1.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1526 0.7754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 2.9812 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 6.7661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 18 21 1 0 0 0 0 15 21 1 0 0 0 0 7 22 2 0 0 0 0 2 22 1 0 0 0 0 M END " Arsenical used in trypanosomiases. It may cause fatal encephalopathy and other undesirable side effects. f 9 3 0 0 0 0 4 NA 7 4 InChI=1S/C12H15AsN6OS2/c14-10-17-11(15)19-12(18-10)16-8-3-1-7(2-4-8)13-21-6-9(5-20)22-13/h1-4,9,20H,5-6H2,(H5,14,15,16,17,18,19) NC1=NC(NC2=CC=C(C=C2)[As]2SCC(CO)S2)=NC(N)=N1 16 JCYZMTMYPZHVBF-UHFFFAOYSA-N 2735 C20H22N4O5 398.419 471 1.66 -3.8 59721-28-7 134.81 0 camostat -mostat " -INDIGO-08151712112D 29 30 0 0 0 0 0 0 0 0999 V2000 -3.2160 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -5.6869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -5.6869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -2.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 M END " f 12 4 4 0 0 4 9 NA 9 3 InChI=1S/C20H22N4O5/c1-24(2)17(25)12-28-18(26)11-13-3-9-16(10-4-13)29-19(27)14-5-7-15(8-6-14)23-20(21)22/h3-10H,11-12H2,1-2H3,(H4,21,22,23) CN(C)C(=O)COC(=O)CC1=CC=C(OC(=O)C2=CC=C(NC(N)=N)C=C2)C=C1 20 XASIMHXSUQUHLV-UHFFFAOYSA-N 2736 C22H22N8 398.474 376 2.11 -4.18 78186-34-2 97.56 0 bisantrene " -INDIGO-08151712112D 30 34 0 0 0 0 0 0 0 0999 V2000 0.3112 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4033 -2.7453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3112 -3.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4033 -1.9202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0236 -4.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4053 -4.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1177 -1.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0236 -5.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 -3.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4053 -5.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1177 -3.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7995 -2.0124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3552 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3112 -5.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 -5.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4546 -4.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1177 -5.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8343 -4.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4546 -1.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1864 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3112 -6.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4546 -5.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8343 -5.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4033 -6.8703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4033 -7.6953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1177 -8.1088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7995 -7.6032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3552 -8.8786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4546 -8.1088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1864 -8.8786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 2 0 0 0 0 10 14 2 0 0 0 0 10 17 1 0 0 0 0 11 18 2 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 15 22 2 0 0 0 0 16 22 1 0 0 0 0 17 23 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 21 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 30 1 0 0 0 0 M END " f 14 4 4 0 0 4 4 NA 8 4 InChI=1S/C22H22N8/c1-2-6-16-15(5-1)19(13-27-29-21-23-9-10-24-21)17-7-3-4-8-18(17)20(16)14-28-30-22-25-11-12-26-22/h1-8,13-14H,9-12H2,(H2,23,24,29)(H2,25,26,30)/b27-13+,28-14+ C1CN=C(N\N=C\C2=C3C=CC=CC3=C(\C=N\NC3=NCCN3)C3=C2C=CC=C3)N1 30 NJSMWLQOCQIOPE-OCHFTUDZSA-N 2737 C22H27FN4O2 398.482 2544 3 -4.11 557795-19-4 77.23 0 sunitinib 4 -tinib " -INDIGO-08151712112D 29 31 0 0 0 0 0 0 0 0999 V2000 -2.0625 -3.4179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 -3.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6336 -3.4179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 -2.1804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5473 -4.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2596 -4.4099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6721 -3.6954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1201 -3.0823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1604 -4.7904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2917 -2.2753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7770 -3.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4914 -3.4179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4926 -3.6091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9775 -4.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7226 -5.0612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3900 -5.5461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0575 -5.0612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8025 -4.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8644 -5.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4165 -4.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1616 -3.8350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3546 -3.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9380 -5.3162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7136 -3.2219 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2059 -3.0054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9204 -3.4179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2059 -2.1804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9204 -1.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6349 -3.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 5 2 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 1 11 1 0 0 0 0 11 12 1 0 0 0 0 7 13 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 19 1 0 0 0 0 18 22 1 0 0 0 0 18 17 2 0 0 0 0 15 23 2 0 0 0 0 21 24 1 0 0 0 0 12 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 26 29 1 0 0 0 0 M END " An indole and pyrrole derivative that inhibits VEGFR-2 and PDGFR BETA RECEPTOR TYROSINE KINASES. It is used as an antineoplastic agent for the treatment of GASTROINTESTINAL STROMAL TUMORS, and for treatment of advanced or metastatic RENAL CELL CARCINOMA. f 10 8 4 0 1 2 7 NA 6 3 InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12- CCN(CC)CCNC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=C2C=C(F)C=C3)=C1C 19 1 WINHZLLDWRZWRT-ATVHPVEESA-N OFP 2738 C24H29FNO3 398.498 1228 -1.3 -6.23 63516-07-4 46.53 0 flutropium -trop- " -INDIGO-08151712112D 29 32 0 0 0 0 0 0 0 0999 V2000 0.4659 -3.8106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0541 -3.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2490 -4.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8777 -4.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1808 -3.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4673 -2.3817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7709 -3.0949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7027 -4.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4645 -5.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1816 -2.5738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8948 -3.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0555 -1.6668 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1145 -5.2412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8763 -5.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8965 -2.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6097 -3.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0827 -0.8494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4607 -1.2381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7013 -5.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6105 -2.5752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0115 -0.8649 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4324 -1.2381 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5721 -0.4250 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.3320 -1.5735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9523 -1.9504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4820 0.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3365 -0.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7267 0.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6366 1.5471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 6 1 6 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 16 20 1 0 0 0 0 21 17 1 0 0 0 0 22 18 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 1 0 0 0 22 23 1 0 0 0 0 22 25 1 6 0 0 0 23 26 1 1 0 0 0 23 27 1 6 0 0 0 24 25 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 M CHG 1 23 1 M END " f 12 11 1 0 1 1 7 NA 4 1 InChI=1S/C24H29FNO3/c1-26(15-14-25)20-12-13-21(26)17-22(16-20)29-23(27)24(28,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,20-22,28H,12-17H2,1H3/q+1/t20-,21+,22+,26+ C[N@@+]1(CCF)[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1 23 OATDVDIMNNZTEY-DAXLTYESSA-N 2740 C24H30O5 398.499 343 1.89 -4.6 88430-50-6 86.99 0 beraprost -prost " -INDIGO-08151712112D 31 33 0 0 0 0 0 0 0 0999 V2000 1.8667 0.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1523 0.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4378 0.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4378 1.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1523 1.6882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 1.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9807 -0.7688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1603 -0.8550 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1753 -0.1013 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5812 0.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2957 0.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0102 0.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7246 0.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4391 0.0382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7246 1.2757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4528 -1.4070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1673 -0.9945 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9958 -0.1876 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9210 -1.3301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4958 -1.6087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5109 0.6523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5478 0.4255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2929 1.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8449 1.8232 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5900 2.6079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6519 1.6517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2039 2.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9068 0.8671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0109 2.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8178 1.9217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6248 1.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 9 3 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 2 7 1 0 0 0 0 1 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 8 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 9 18 1 0 0 0 0 17 19 1 1 0 0 0 8 20 1 6 0 0 0 9 21 1 6 0 0 0 18 22 1 6 0 0 0 22 23 2 0 0 0 0 24 23 1 0 0 0 0 24 25 1 6 0 0 0 26 24 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 3 0 0 0 0 30 31 1 0 0 0 0 M END " stable prostacyclin analog; structure given in first source t 6 13 3 2 0 1 9 NA 5 3 InChI=1S/C24H30O5/c1-3-4-7-15(2)19(25)13-12-17-20(26)14-21-23(17)18-10-5-8-16(24(18)29-21)9-6-11-22(27)28/h5,8,10,12-13,15,17,19-21,23,25-26H,6-7,9,11,14H2,1-2H3,(H,27,28)/b13-12+/t15?,17-,19+,20+,21-,23-/m0/s1 CC#CCC(C)[C@H](O)\C=C\[C@H]1[C@H](O)C[C@@H]2OC3=C(C=CC=C3CCCC(O)=O)[C@H]12 17 CTPOHARTNNSRSR-APJZLKAGSA-N 4995 5204 722492-56-0 ferumoxytol 1 Ferumoxytol consists of a superparamagnetic iron oxide that is coated with a carbohydrate shell, which helps to isolate the bioactive iron from plasma components until the iron-carbohydrate complex enters the reticuloendothelial system macrophages of the liver, spleen and bone marrow. The iron is released from the iron-carbohydrate complex within vesicles in the macrophages. Iron then either enters the intracellular storage iron pool (e.g., ferritin) or is transferred to plasma transferrin for transport to erythroid precursor cells for incorporation into hemoglobin. f NA 1 2741 C23H30N2O4 398.503 2154 1.07 -2.91 509-67-1 54.4 0 pholcodine " -INDIGO-08151712112D 32 37 0 0 0 0 0 0 0 0999 V2000 3.9883 -4.7115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5889 -3.9883 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7634 -3.9883 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0027 -3.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3516 -3.2816 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9112 -4.5578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5889 -2.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5261 -3.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7634 -2.5729 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9399 -2.5688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1123 -3.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1123 -2.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3516 -1.8662 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9358 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2868 -3.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5261 -1.8662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2868 -2.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7613 -1.1492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4281 -4.4021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1250 -3.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4762 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1430 -3.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8580 -4.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5729 -3.9883 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5729 -3.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2878 -4.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2878 -2.7511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0027 -3.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0027 -3.1628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1772 -1.8600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7634 -4.8139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1874 -1.3827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 3 31 1 1 0 0 0 4 7 2 0 0 0 0 5 8 1 6 0 0 0 9 5 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 9 7 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 13 9 1 0 0 0 0 9 30 1 1 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 13 16 1 0 0 0 0 13 18 1 0 0 0 0 13 32 1 6 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 29 1 0 0 0 0 M END " f 6 15 2 0 0 0 4 NA 6 1 InChI=1S/C23H30N2O4/c1-24-7-6-23-16-3-4-18(26)22(23)29-21-19(5-2-15(20(21)23)14-17(16)24)28-13-10-25-8-11-27-12-9-25/h2-5,16-18,22,26H,6-14H2,1H3/t16-,17+,18-,22-,23-/m0/s1 CN1CC[C@@]23[C@H]4OC5=C2C(C[C@@H]1[C@@H]3C=C[C@@H]4O)=CC=C5OCCN1CCOCC1 26 GPFAJKDEDBRFOS-FKQDBXSBSA-N 2743 C20H38N4O4 398.548 3732 3.76 -1.63 119-48-2 65.56 0 dimorpholamine " -INDIGO-08151712112D 28 29 0 0 0 0 0 0 0 0999 V2000 1.0721 -2.1523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -2.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -2.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 -1.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -3.3901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -2.1523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -2.1523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -0.7468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -1.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2121 -2.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -2.5656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3642 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2121 -0.9166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9282 -2.1523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -2.1523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -3.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0762 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9282 -1.3278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -1.3278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -2.5656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3642 -3.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -3.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2121 -2.1523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3499 -3.4003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2121 -3.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9282 -2.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0577 -3.8259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9282 -3.3901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 26 28 1 0 0 0 0 M END " analeptic properties; minor descriptor (75-83); on-line & Index Medicus search MORPHOLINES (75-83); structure f 0 18 2 0 0 2 9 NA 8 0 InChI=1S/C20H38N4O4/c1-3-5-7-21(19(25)23-11-15-27-16-12-23)9-10-22(8-6-4-2)20(26)24-13-17-28-18-14-24/h3-18H2,1-2H3 CCCCN(CCN(CCCC)C(=O)N1CCOCC1)C(=O)N1CCOCC1 14 HZTMGWSBSDLALI-UHFFFAOYSA-N 2744 C26H38O3 398.587 3423 5.65 -5.2 7001-56-1 46.53 1 pentagestrone -gest- " -INDIGO-08151712112D 32 36 0 0 0 0 0 0 0 0999 V2000 2.4505 -1.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4505 -2.3891 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4505 -3.2223 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1629 -1.9735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7381 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7381 -3.6378 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8753 -3.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1629 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8774 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8753 -2.3891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -2.3891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -3.2223 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7381 -4.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8774 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4484 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3132 -3.6378 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0256 -4.8846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3132 -2.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3132 -4.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3992 -3.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3992 -4.8846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1137 -3.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1137 -4.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8281 -4.8805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5426 -4.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7801 -3.6972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2243 -4.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6112 -3.6972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8794 -4.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7381 -2.8128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -4.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4505 -4.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 32 1 6 0 0 0 4 8 1 1 0 0 0 4 9 1 6 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 12 6 1 0 0 0 0 6 13 1 0 0 0 0 6 30 1 1 0 0 0 7 10 1 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 12 11 1 0 0 0 0 12 16 1 0 0 0 0 12 31 1 6 0 0 0 13 17 1 0 0 0 0 16 18 1 1 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 19 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 29 1 0 0 0 0 M END " f 0 21 5 0 0 1 3 NA 3 1 InChI=1S/C26H38O3/c1-17(27)26(28)15-12-23-21-9-8-18-16-20(29-19-6-4-5-7-19)10-13-24(18,2)22(21)11-14-25(23,26)3/h8,16,19,21-23,28H,4-7,9-15H2,1-3H3/t21-,22+,23+,24+,25+,26+/m1/s1 CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C=C(CC[C@]4(C)[C@H]3CC[C@]12C)OC1CCCC1 25 RBFQPFFCDLXWQK-UXUCURBISA-N 2745 C28H46O 398.675 2841 9.85 -6.5 67-96-9 20.23 1 dihydrotachysterol -calci- " -INDIGO-08151712112D 31 33 0 0 0 0 0 0 0 0999 V2000 -0.8598 -4.8334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -4.0370 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0727 -3.2120 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3562 -4.0370 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7872 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -4.4485 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3562 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -4.0370 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9285 -1.5620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2161 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 -3.2120 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6450 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.3870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1433 -4.8334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 30 1 1 0 0 0 8 4 1 0 0 0 0 4 9 1 1 0 0 0 4 31 1 1 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 1 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 13 16 2 0 0 0 0 15 17 2 0 0 0 0 18 16 1 0 0 0 0 19 17 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 6 0 0 0 19 23 1 6 0 0 0 19 24 1 0 0 0 0 25 20 1 0 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 24 28 1 0 0 0 0 25 28 1 0 0 0 0 25 29 1 1 0 0 0 M END " A VITAMIN D that can be regarded as a reduction product of vitamin D2. f 0 22 6 0 0 0 5 NA 1 1 InChI=1S/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-22,25-27,29H,7-8,11,14-18H2,1-6H3/b10-9+,23-12+,24-13+/t20-,21-,22+,25-,26+,27-,28+/m0/s1 CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1/C[C@@H](O)CC[C@@H]1C 16 ILYCWAKSDCYMBB-OPCMSESCSA-N 2746 C22H25NO6 399.443 726 1.29 -4.16 64-86-8 83.09 0 colchicine 25 " -INDIGO-08151712112D 29 31 0 0 0 0 0 0 0 0999 V2000 -0.3583 -1.9756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.3891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -2.3891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0666 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0666 -3.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0666 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7770 -2.3891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -4.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0666 -3.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7770 -3.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0666 -4.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7811 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4915 -1.9756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0594 -5.2327 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6531 -5.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7790 -3.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7698 -5.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2080 -2.3891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7657 -5.6585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4822 -5.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7790 -4.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7657 -6.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9428 -5.9165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4935 -4.8744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4801 -6.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0512 -6.8950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2080 -4.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 16 10 1 0 0 0 0 10 17 2 0 0 0 0 11 18 1 0 0 0 0 13 19 1 0 0 0 0 15 20 1 0 0 0 0 16 19 1 0 0 0 0 16 21 1 6 0 0 0 17 22 1 0 0 0 0 18 23 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 25 2 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 24 28 2 0 0 0 0 26 29 1 0 0 0 0 M END " A major alkaloid from Colchicum autumnale L. and found also in other Colchicum species. Its primary therapeutic use is in the treatment of gout, but it has been used also in the therapy of familial Mediterranean fever (PERIODIC DISEASE). Potential to limit COVID-19-related myocardial damage has been hypothesized based on the drug’s mechanisms of action and promising results of ongoing research on colchicine in various cardiac conditions. However, the drug's safety and efficacy for treatment of COVID-19 is not yet established. f 6 8 8 0 0 2 5 NA 7 1 InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1 COC1=C(OC)C(OC)=C2C(CC[C@H](NC(C)=O)C3=CC(=O)C(OC)=CC=C23)=C1 20 25 IAKHMKGGTNLKSZ-INIZCTEOSA-N OFP 2747 C15H22N6O5S 398.44 2414 -4.28 -2.45 29908-03-0 185.46 1 ademetionine " -INDIGO-08151712112D 27 29 0 0 1 0 0 0 0 0999 V2000 -3.7027 0.5457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7027 1.3707 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.4172 1.7832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1317 1.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8461 1.7832 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8461 2.6082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5606 1.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2751 1.7832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5606 0.5457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9883 1.7832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2738 1.3707 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5201 1.7062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9681 1.0931 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3806 0.3787 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0450 -0.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1876 0.5502 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8007 -0.0019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1476 1.1794 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4044 0.5663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1581 0.9018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0719 1.7223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2649 1.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0100 2.6785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5620 3.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3690 3.1200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6239 2.3354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4309 2.1639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 1 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 2 10 1 0 0 0 0 11 10 1 1 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 6 0 0 0 14 16 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 6 0 0 0 13 18 1 1 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 18 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 26 27 1 0 0 0 0 M CHG 2 2 1 8 -1 M END " Physiologic methyl radical donor involved in enzymatic transmethylation reactions and present in all living organisms. It possesses anti-inflammatory activity and has been used in treatment of chronic liver disease. (From Merck, 11th ed) f 5 9 1 0 0 1 7 NA 11 4 InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1 C[S+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N 15 MEFKEPWMEQBLKI-AIRLBKTGSA-N 2748 C21H25N3O3S 399.51 2182 4.09 -3.98 2167-85-3 54.9 0 pipazetate " -INDIGO-08151712112D 28 31 0 0 0 0 0 0 0 0999 V2000 2.1442 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4301 -1.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8582 -1.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1442 -3.2101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -3.2101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -2.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1442 -4.8591 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -4.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2842 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -4.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4281 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2842 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8561 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5681 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8561 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2842 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5681 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2842 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 14 1 0 0 0 0 11 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 15 20 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 21 2 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 28 1 0 0 0 0 M END " f 11 9 1 0 0 1 7 NA 6 0 InChI=1S/C21H25N3O3S/c25-21(27-16-15-26-14-13-23-11-4-1-5-12-23)24-17-7-2-3-8-18(17)28-19-9-6-10-22-20(19)24/h2-3,6-10H,1,4-5,11-16H2 O=C(OCCOCCN1CCCCC1)N1C2=C(SC3=CC=CN=C13)C=CC=C2 23 DTVJXCOMJLLMAK-UHFFFAOYSA-N 2750 C22H29N3S2 399.62 2630 4.75 -4.91 1420-55-9 9.72 0 thiethylperazine " -INDIGO-08151712112D 27 30 0 0 0 0 0 0 0 0999 V2000 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 19 25 1 0 0 0 0 15 26 1 0 0 0 0 7 26 1 0 0 0 0 26 27 2 0 0 0 0 4 27 1 0 0 0 0 M END " A dopamine antagonist that is particularly useful in treating the nausea and vomiting associated with anesthesia, mildly emetic cancer chemotherapy agents, radiation therapy, and toxins. This piperazine phenothiazine does not prevent vertigo or motion sickness. (From AMA Drug Evaluations Annual, 1994, p457) f 12 10 0 0 0 0 6 NA 3 0 InChI=1S/C22H29N3S2/c1-3-26-18-9-10-22-20(17-18)25(19-7-4-5-8-21(19)27-22)12-6-11-24-15-13-23(2)14-16-24/h4-5,7-10,17H,3,6,11-16H2,1-2H3 CCSC1=CC=C2SC3=CC=CC=C3N(CCCN3CCN(C)CC3)C2=C1 20 XCTYLCDETUVOIP-UHFFFAOYSA-N OFM 2751 C23H30ClN3O 399.96 2338 6.72 -5.22 83-89-6 37.39 1 mepacrine -crine " -INDIGO-08151712112D 28 30 0 0 0 0 0 0 0 0999 V2000 0.7144 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -4.8620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -4.8620 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 14 1 0 0 0 0 11 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 15 20 2 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 18 22 2 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 M END " An acridine derivative formerly widely used as an antimalarial but superseded by chloroquine in recent years. It has also been used as an anthelmintic and in the treatment of giardiasis and malignant effusions. It is used in cell biological experiments as an inhibitor of phospholipase A2. t 13 10 0 0 1 0 9 NA 4 1 InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26) CCN(CC)CCCC(C)NC1=C2C=C(OC)C=CC2=NC2=CC(Cl)=CC=C12 16 GPKJTRJOBQGKQK-UHFFFAOYSA-N 2768 C21H24ClN3OS 401.95 2180 4.12 -5.23 84-04-8 49.57 0 pipamazine " -INDIGO-08151712112D 27 30 0 0 0 0 0 0 0 0999 V2000 -2.1434 4.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 11 25 1 0 0 0 0 19 25 1 0 0 0 0 7 26 1 0 0 0 0 26 27 1 0 0 0 0 4 27 1 0 0 0 0 M END " f 12 8 1 0 1 1 5 NA 4 1 InChI=1S/C21H24ClN3OS/c22-16-6-7-20-18(14-16)25(17-4-1-2-5-19(17)27-20)11-3-10-24-12-8-15(9-13-24)21(23)26/h1-2,4-7,14-15H,3,8-13H2,(H2,23,26) NC(=O)C1CCN(CCCN2C3=CC=CC=C3SC3=CC=C(Cl)C=C23)CC1 21 OSJJYEUEJRVVOD-UHFFFAOYSA-N 2752 C23H28O6 400.471 1016 1.27 -4.43 73121-56-9 93.06 0 enprostil -prostil " -INDIGO-08151712112D 29 30 0 0 1 0 0 0 0 0999 V2000 -0.4226 -9.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2919 -9.1620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0063 -9.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0063 -10.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7208 -9.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4353 -9.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1497 -9.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8642 -9.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5787 -9.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2931 -9.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0076 -9.9870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7613 -9.6515 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9328 -8.8445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7174 -8.5896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8890 -7.7826 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2759 -7.2306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6736 -7.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8451 -6.7207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6297 -6.4657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8013 -5.6588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5859 -5.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1990 -5.9559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0275 -6.7628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2428 -7.0178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3133 -10.2646 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1338 -10.1783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9008 -10.9790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0939 -10.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4808 -11.3595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 11 10 1 1 0 0 0 11 12 1 0 0 0 0 12 13 1 6 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 6 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 12 25 1 0 0 0 0 25 26 1 1 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 11 28 1 0 0 0 0 28 29 2 0 0 0 0 M END " A synthetic PGE2 analog that has an inhibitory effect on gastric acid secretion, a mucoprotective effect, and a postprandial lowering effect on gastrin. It has been shown to be efficient and safe in the treatment of gastroduodenal ulcers. f 6 10 6 1 0 2 11 NA 6 2 InChI=1S/C23H28O6/c1-28-23(27)12-8-3-2-7-11-19-20(22(26)15-21(19)25)14-13-17(24)16-29-18-9-5-4-6-10-18/h3-7,9-10,13-14,17,19-20,22,24,26H,8,11-12,15-16H2,1H3/b14-13+/t2?,17-,19-,20-,22-/m0/s1 COC(=O)CCC=C=CC[C@H]1[C@H](\C=C\[C@H](O)COC2=CC=CC=C2)[C@@H](O)CC1=O 16 PTOJVMZPWPAXER-FPXSIRDUSA-N 2755 C17H26N4O3S2 398.54 1259 0.16 -3.51 804-30-8 101.57 0 fursultiamine 1 " -INDIGO-08151712112D 26 27 0 0 0 0 0 0 0 0999 V2000 -0.3026 -6.1355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0171 -6.5481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0171 -7.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3026 -7.7856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4118 -7.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4118 -6.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7316 -7.7856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1263 -6.1356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8408 -6.5481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5552 -6.1356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8408 -7.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3026 -5.3105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5552 -7.7856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2697 -6.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5553 -5.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9842 -6.1356 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2697 -7.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6987 -6.5481 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4131 -6.1356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1276 -6.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7950 -6.0632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3825 -7.3327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2075 -7.3327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4625 -6.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9842 -7.7856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6987 -7.3731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 1 12 1 0 0 0 0 11 13 2 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 21 20 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 21 24 1 0 0 0 0 17 25 1 0 0 0 0 25 26 1 0 0 0 0 M END " Compound used for therapy of thiamine deficiency. It has also been suggested for several non-deficiency disorders but has not yet proven useful. f 4 10 3 0 0 1 9 NA 7 2 InChI=1S/C17H26N4O3S2/c1-12(16(5-6-22)26-25-10-15-4-3-7-24-15)21(11-23)9-14-8-19-13(2)20-17(14)18/h8,11,15,22H,3-7,9-10H2,1-2H3,(H2,18,19,20)/b16-12+ C\C(N(CC1=C(N)N=C(C)N=C1)C=O)=C(\CCO)SSCC1CCCO1 13 1 JTLXCMOFVBXEKD-FOWTUZBSSA-N 2756 C23H32N2O2S 400.58 2673 6.23 -6.13 910-86-1 42.52 1 tiocarlide " -INDIGO-08151712112D 28 29 0 0 0 0 0 0 0 0999 V2000 -0.3521 -2.4095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3521 -3.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0645 -1.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3623 -3.6480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0666 -3.6480 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0645 -1.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 -2.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0768 -3.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 -0.7595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4954 -1.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0768 -2.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7933 -3.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4954 -1.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7933 -1.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5077 -3.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2078 -0.7595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5077 -2.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -1.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2222 -1.9980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6429 -0.7472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9366 -2.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3655 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6511 -1.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0799 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3655 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3655 -2.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0799 -1.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3655 -3.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 M END " major descriptor (68-85); on-line search PHENYLTHIOUREA/AA (68-85); Index Medicus search THIOCARLIDE (68-85); Antitubercular Agent f 12 10 1 0 0 1 10 NA 4 2 InChI=1S/C23H32N2O2S/c1-17(2)13-15-26-21-9-5-19(6-10-21)24-23(28)25-20-7-11-22(12-8-20)27-16-14-18(3)4/h5-12,17-18H,13-16H2,1-4H3,(H2,24,25,28) CC(C)CCOC1=CC=C(NC(=S)NC2=CC=C(OCCC(C)C)C=C2)C=C1 13 BWBONKHPVHMQHE-UHFFFAOYSA-N 2757 C27H44O2 400.647 1281 10.01 -5.59 51-77-4 26.3 1 gefarnate " -INDIGO-08151712112D 29 28 0 0 0 0 0 0 0 0999 V2000 1.4298 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5745 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2895 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0064 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2895 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7213 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5745 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4362 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2895 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1511 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0044 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2895 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8661 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1511 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7193 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4342 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1491 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8661 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1491 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 M END " A water insoluble terpene fatty acid used in the treatment of gastrointestinal ulcers; it facilitates the healing and function of mucosal tissue. f 0 16 11 0 0 1 15 NA 2 0 InChI=1S/C27H44O2/c1-22(2)12-8-14-24(5)16-10-17-25(6)18-11-19-27(28)29-21-20-26(7)15-9-13-23(3)4/h12-13,16,18,20H,8-11,14-15,17,19,21H2,1-7H3/b24-16+,25-18+,26-20+ CC(C)=CCC\C(C)=C\CC\C(C)=C\CCC(=O)OC\C=C(/C)CCC=C(C)C 7 ZPACYDRSPFRDHO-ROBAGEODSA-N 2780 C17H14Cl2F2N2O3 403.21 3531 3.12 -4.81 162401-32-3 60.45 0 roflumilast 2 -milast " -INDIGO-08151712112D 26 28 0 0 0 0 0 0 0 0999 V2000 -1.3695 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0860 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6551 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8005 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6551 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0594 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6317 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -2.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3634 -4.8722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0594 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7738 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3634 -5.6972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7738 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4883 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0779 -6.1108 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6490 -6.1108 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4883 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2027 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2027 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2027 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9172 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4883 -0.7370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9172 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9172 -3.2120 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6317 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6317 -1.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 8 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 23 26 1 0 0 0 0 25 26 2 0 0 0 0 M END " f 11 5 1 0 4 1 7 NA 5 1 InChI=1S/C17H14Cl2F2N2O3/c18-11-6-22-7-12(19)15(11)23-16(24)10-3-4-13(26-17(20)21)14(5-10)25-8-9-1-2-9/h3-7,9,17H,1-2,8H2,(H,22,23,24) FC(F)OC1=C(OCC2CC2)C=C(C=C1)C(=O)NC1=C(Cl)C=NC=C1Cl 17 1 MNDBXUUTURYVHR-UHFFFAOYSA-N OFP 2758 C27H44O2 400.647 464 7.27 -5.26 19356-17-3 40.46 1 calcifediol 1 calci- " -INDIGO-08151712112D 31 33 0 0 0 0 0 0 0 0999 V2000 -0.8045 -6.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0174 -5.2733 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0174 -4.4483 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4115 -5.2733 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7318 -5.6868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7318 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3009 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1259 -5.6868 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4115 -4.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4463 -5.2733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7318 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4463 -4.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8403 -5.2733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1259 -6.5118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4463 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5548 -5.6868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2713 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2713 -5.2733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9836 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2713 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9857 -5.6868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9836 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7001 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9836 -1.5619 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7001 -5.2733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9857 -6.5118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7001 -6.0983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7001 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9836 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0174 -3.6234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1986 -6.0697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 30 1 1 0 0 0 8 4 1 0 0 0 0 4 9 1 1 0 0 0 4 31 1 1 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 1 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 13 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 24 20 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 23 28 1 0 0 0 0 24 28 1 0 0 0 0 24 29 1 6 0 0 0 M END " The major circulating metabolite of VITAMIN D3. It is produced in the LIVER and is the best indicator of the body's vitamin D stores. It is effective in the treatment of RICKETS and OSTEOMALACIA, both in azotemic and non-azotemic patients. Calcifediol also has mineralizing properties. f 0 21 6 0 0 0 6 NA 2 2 InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11+,22-12-/t20-,23+,24-,25+,27-/m1/s1 C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C 16 1 JWUBBDSIWDLEOM-DTOXIADCSA-N OFP 2759 C27H44O2 400.647 130 8.24 -5.39 41294-56-8 40.46 1 alfacalcidol -calci- " -INDIGO-08151712112D 31 33 0 0 0 0 0 0 0 0999 V2000 0.2357 -2.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4788 -2.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4788 -3.7420 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2357 -4.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9502 -3.7420 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9502 -2.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1932 -4.1545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6647 -4.1545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6647 -2.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2357 -1.6794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9502 -1.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9502 -0.4419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6647 -0.0294 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6647 0.7956 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9502 1.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2357 0.7956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2357 -0.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4492 -0.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9342 0.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4493 1.0505 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6647 -0.8544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6647 1.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7043 1.8351 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1523 2.4482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5112 2.0066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7662 2.7912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5732 2.9627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8282 3.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6351 3.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2762 4.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2462 1.2640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 3 7 1 6 0 0 0 5 8 1 1 0 0 0 6 9 2 0 0 0 0 1 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 13 18 1 0 0 0 0 14 20 1 0 0 0 0 13 21 1 6 0 0 0 14 22 1 1 0 0 0 20 23 1 0 0 0 0 23 24 1 6 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 20 31 1 6 0 0 0 M END " f 0 21 6 0 0 0 6 NA 2 2 InChI=1S/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3/b21-11+,22-12-/t19-,23-,24-,25+,26+,27-/m1/s1 CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C 16 OFHCOWSQAMBJIW-AVJTYSNKSA-N 2760 C22H25ClN2OS 400.97 2877 4.13 -5.19 53772-83-1 26.71 0 zuclopenthixol " -INDIGO-08151712112D 27 30 0 0 0 0 0 0 0 0999 V2000 -1.7880 5.1617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0735 4.7492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3591 5.1617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3554 4.7492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0699 5.1617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7844 4.7492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7844 3.9242 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4988 3.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4988 2.6867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2133 2.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2133 1.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9278 1.0367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6422 1.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3567 1.0367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3567 0.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6422 -0.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9278 0.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2133 -0.2008 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4988 0.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7844 -0.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0699 0.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0699 1.0367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3554 1.4492 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7844 1.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4988 1.0367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0699 3.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3554 3.9242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 11 25 1 0 0 0 0 19 25 1 0 0 0 0 7 26 1 0 0 0 0 26 27 1 0 0 0 0 4 27 1 0 0 0 0 M END " Zuclopenthixol is a potent neuroleptic of the thioxanthene series with a piperazine side-chain. The antipsychotic effect of neuroleptics is related to their dopamine receptor blocking effect. The thioxanthenes have a high affinity for both the adenylate cyclase coupled dopamine D1 receptors and for the dopamine D2 receptors; in the phenothiazine group the affinity for D1 receptors is much lower than that for D2 receptors, whereas butyrophenones, diphenylbutylpiperidines and benzamides only have affinity for D2 receptors. f 12 8 2 0 1 0 5 NA 3 1 InChI=1S/C22H25ClN2OS/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26/h1-2,4-8,16,26H,3,9-15H2/b18-5- OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=CC=C(Cl)C=C23)CC1 21 WFPIAZLQTJBIFN-DVZOWYKESA-N 2761 C24H19NO5 401.418 2037 2.52 -5.91 115-33-3 81.7 0 oxyphenisatine acetate " -INDIGO-08151712112D 30 33 0 0 0 0 0 0 0 0999 V2000 -0.0021 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1474 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -3.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 -2.3747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1474 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8598 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -3.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -3.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 -3.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7185 -1.9611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8598 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5763 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -4.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -4.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7185 -3.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4330 -2.3747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5763 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -4.7289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4330 -3.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -5.5539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1474 -3.6111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -5.9674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8619 -3.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1515 -5.5661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -6.7924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5743 -3.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8619 -2.3726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 14 20 2 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 2 0 0 0 0 26 29 1 0 0 0 0 26 30 2 0 0 0 0 M END " A laxative that undergoes enterohepatic circulation. It may cause jaundice. f 18 3 3 0 0 3 6 NA 6 1 InChI=1S/C24H19NO5/c1-15(26)29-19-11-7-17(8-12-19)24(18-9-13-20(14-10-18)30-16(2)27)21-5-3-4-6-22(21)25-23(24)28/h3-14H,1-2H3,(H,25,28) CC(=O)OC1=CC=C(C=C1)C1(C(=O)NC2=C1C=CC=C2)C1=CC=C(OC(C)=O)C=C1 27 PHPUXYRXPHEJDF-UHFFFAOYSA-N 4996 5205 98530-12-2 interferon alfa-2b 5 Interferon alfa-2b is an alpha interferon and is a water-soluble protein with a molecular weight of 19,271 daltons produced by recombinant DNA techniques. Interferons exert their cellular activities by binding to specific membrane receptors on the cell surface. Once bound to the cell membrane, interferons initiate a complex sequence of intracellular events. In vitro studies demonstrated that these include the induction of certain enzymes, suppression of cell proliferation, immunomodulating activities such as enhancement of the phagocytic activity of macrophages and augmentation of the specific cytotoxicity of lymphocytes for target cells, and inhibition of virus replication in virus-infected cells. Interferon alfa via inhalation is included in national guidelines from China as a possible option for treatment of COVID-19. f NA 1 2762 C21H24FN3O4 401.438 1854 -0.12 -3.38 151096-09-2 82.11 0 moxifloxacin 44 -floxacin " -INDIGO-08151712112D 31 35 0 0 0 0 0 0 0 0999 V2000 0.3580 -4.0469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -4.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -3.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -2.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3540 -2.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7841 -3.2224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -1.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3540 -1.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -3.2183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4961 -2.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7841 -4.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7841 -1.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -1.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -1.5631 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -4.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 -2.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4961 -1.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1994 -4.7589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3667 -4.7589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7841 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4961 -4.0428 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4961 -3.2183 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2101 -1.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2101 -4.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2101 -2.8070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9241 -1.9764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2101 -0.7386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9241 -4.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9241 -3.2183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4961 -4.8673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4961 -2.3938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 2 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 2 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 17 1 0 0 0 0 12 20 2 0 0 0 0 21 15 1 0 0 0 0 22 16 1 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 22 21 1 0 0 0 0 21 24 1 0 0 0 0 21 30 1 1 0 0 0 22 25 1 0 0 0 0 22 31 1 1 0 0 0 23 26 1 0 0 0 0 23 27 2 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 28 29 1 0 0 0 0 M END " A fluoroquinolone that acts as an inhibitor of DNA TOPOISOMERASE II and is used as a broad-spectrum antibacterial agent. f 6 11 4 0 1 2 4 NA 7 2 InChI=1S/C21H24FN3O4/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28)/t11-,16+/m0/s1 COC1=C2N(C=C(C(O)=O)C(=O)C2=CC(F)=C1N1C[C@@H]2CCCN[C@@H]2C1)C1CC1 25 43 FABPRXSRWADJSP-MEDUHNTESA-N OFP 2763 C19H19N3O5S 401.44 2006 2.09 -3.67 66-79-5 112.74 0 oxacillin 24 -cillin " -INDIGO-08151712112D 29 32 0 0 0 0 0 0 0 0999 V2000 2.8599 -4.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5743 -4.3952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 -5.6337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -4.3952 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7308 -4.3952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -3.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7308 -3.5702 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0942 -4.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4391 -3.1587 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0942 -3.5702 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6776 -4.9786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8086 -3.1587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5231 -3.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5231 -4.3952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2375 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9213 -3.6644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3061 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7605 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9213 -4.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -3.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7605 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0440 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0440 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3316 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3316 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7308 -2.7452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3589 -2.7733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9704 -3.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 1 1 6 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 7 5 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 9 1 0 0 0 0 10 7 1 0 0 0 0 7 27 1 6 0 0 0 10 8 1 0 0 0 0 8 11 2 0 0 0 0 10 12 1 1 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 M END " An antibiotic similar to FLUCLOXACILLIN used in resistant staphylococci infections. f 9 7 3 0 0 3 4 NA 8 2 InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/t13-,14+,17-/m1/s1 CC1=C(C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)C(=NO1)C1=CC=CC=C1 23 17 UWYHMGVUTGAWSP-JKIFEVAISA-N OFP 2764 C23H29F2N3O 401.502 193 5.37 -4.49 75558-90-6 35.58 1 amperozide " -INDIGO-08151712112D 29 31 0 0 0 0 0 0 0 0999 V2000 -1.4289 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -6.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -6.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -6.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -6.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.9234 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -6.9234 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 22 24 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 M END " f 12 10 1 0 2 1 7 NA 4 1 InChI=1S/C23H29F2N3O/c1-2-26-23(29)28-16-14-27(15-17-28)13-3-4-22(18-5-9-20(24)10-6-18)19-7-11-21(25)12-8-19/h5-12,22H,2-4,13-17H2,1H3,(H,26,29) CCNC(=O)N1CCN(CCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CC1 19 NNAIYOXJNVGUOM-UHFFFAOYSA-N 2766 C21H24ClN3O3 401.89 1234 2.35 -4.12 18053-31-1 61.88 0 fominoben " -INDIGO-08151712112D 28 30 0 0 0 0 0 0 0 0999 V2000 0.0000 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.4484 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 12 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 24 27 2 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 M END " was MH 1975-92 (see under MORPHOLINES 1975-90); use MORPHOLINES to search FOMINOBEN 1975-92 f 12 7 2 0 1 2 6 NA 6 1 InChI=1S/C21H24ClN3O3/c1-24(15-20(26)25-10-12-28-13-11-25)14-17-18(22)8-5-9-19(17)23-21(27)16-6-3-2-4-7-16/h2-9H,10-15H2,1H3,(H,23,27) CN(CC(=O)N1CCOCC1)CC1=C(NC(=O)C2=CC=CC=C2)C=CC=C1Cl 20 KSNNEUZOAFRTDS-UHFFFAOYSA-N 2767 C15H16ClN3O4S2 401.88 297 1.97 -3.57 1824-52-8 118.36 0 bemetizide -tizide " -INDIGO-08151712112D 25 27 0 0 0 0 0 0 0 0999 V2000 -0.5344 -3.8533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -3.2206 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5282 -3.8533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7166 -2.8050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7105 -2.8050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7166 -1.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4291 -3.2206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7105 -1.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -1.5581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4291 -1.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1416 -2.8050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -1.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1416 -1.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8562 -3.2186 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -0.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1396 -1.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8562 -1.5622 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5707 -2.8050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2677 -3.9331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4426 -3.9331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1396 -2.7989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8541 -1.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8541 -3.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5687 -1.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5687 -2.7989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 19 2 0 0 0 0 14 20 2 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 M END " f 12 3 0 0 1 0 3 NA 7 3 InChI=1S/C15H16ClN3O4S2/c1-9(10-5-3-2-4-6-10)15-18-12-7-11(16)13(24(17,20)21)8-14(12)25(22,23)19-15/h2-9,15,18-19H,1H3,(H2,17,20,21) CC(C1NC2=C(C=C(C(Cl)=C2)S(N)(=O)=O)S(=O)(=O)N1)C1=CC=CC=C1 21 PYVUMAGVCSQCBD-UHFFFAOYSA-N 4997 5206 130167-68-9 pegademase -ase Pegademase bovine is a modified enzyme used for enzyme replacement therapy for the treatment of severe combined immunodeficiency disease (SCID) associated with a deficiency of adenosine deaminase. In the absence of the ADA enzyme, the purine substrates adenosine and 2'-deoxyadenosine accumulate, causing metabolic abnormalities that are directly toxic to lymphocytes. f NA 2770 C23H30O6 402.487 2247 1.96 -3.98 52-21-1 100.9 0 prednisolone acetate 22 pred- " -INDIGO-08151712112D 32 35 0 0 0 0 0 0 0 0999 V2000 0.3522 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 -3.2149 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3522 -4.0483 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0669 -2.7992 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3604 -2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3604 -4.4640 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7795 -4.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -2.3876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7795 -3.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -3.2149 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0730 -4.0483 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3604 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3502 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 -2.8033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -4.4640 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0730 -5.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -4.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2108 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -5.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 -4.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9255 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2108 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9255 -5.7070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3604 -3.6388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 -4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 32 1 6 0 0 0 4 8 1 1 0 0 0 4 9 1 6 0 0 0 4 10 1 0 0 0 0 11 5 1 0 0 0 0 12 6 1 0 0 0 0 6 13 1 0 0 0 0 6 30 1 1 0 0 0 7 10 1 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 12 11 1 0 0 0 0 11 16 1 1 0 0 0 12 17 1 0 0 0 0 12 31 1 6 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 17 20 1 1 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 21 1 0 0 0 0 19 23 1 0 0 0 0 21 24 2 0 0 0 0 22 25 2 0 0 0 0 23 26 1 0 0 0 0 23 27 2 0 0 0 0 24 28 1 0 0 0 0 25 28 1 0 0 0 0 28 29 2 0 0 0 0 M END " f 0 16 7 0 0 3 4 NA 6 2 InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-18,20,26,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1 CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C 24 22 LRJOMUJRLNCICJ-JZYPGELDSA-N OFP 2772 C21H30N4O4 402.495 652 3.31 -4.45 66564-14-5 110.73 0 cinitapride -pride " -INDIGO-08151712112D 29 31 0 0 0 0 0 0 0 0999 V2000 -1.4309 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -2.3869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2887 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -4.8619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -4.8619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 2 0 0 0 0 18 23 1 0 0 0 0 24 23 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 29 2 0 0 0 0 M CHG 2 17 1 21 -1 M END " t 6 12 3 0 0 1 7 NA 8 2 InChI=1S/C21H30N4O4/c1-2-29-20-13-18(22)19(25(27)28)12-17(20)21(26)23-16-8-10-24(11-9-16)14-15-6-4-3-5-7-15/h3-4,12-13,15-16H,2,5-11,14,22H2,1H3,(H,23,26) CCOC1=C(C=C(C(N)=C1)[N+]([O-])=O)C(=O)NC1CCN(CC2CCC=CC2)CC1 18 ZDLBNXXKDMLZMF-UHFFFAOYSA-N 2773 C29H47NO6 505.696 3708 4201-78-9 choline dehydrocholate f NA 2781 C17H13N3O5S2 403.43 2158 1.25 -4.37 85-73-4 125.46 0 phthalylsulfathiazole -sulfa- " -INDIGO-08151712112D 27 29 0 0 0 0 0 0 0 0999 V2000 2.0962 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3818 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0962 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8107 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5251 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8107 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0450 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5251 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2416 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5251 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0450 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7615 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2396 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8107 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2416 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7615 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4760 -3.6234 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1904 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0625 -4.3378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8874 -4.3378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9049 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5579 -3.1198 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1730 -4.3952 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.2416 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0042 -4.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 2 0 0 0 0 20 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 27 2 0 0 0 0 M END " minor descriptor (63-86); on-line & INDEX MEDICUS search SULFATHIAZOLES (66-86); RN given refers to parent cpd f 15 0 2 0 0 2 5 NA 8 3 InChI=1S/C17H13N3O5S2/c21-15(13-3-1-2-4-14(13)16(22)23)19-11-5-7-12(8-6-11)27(24,25)20-17-18-9-10-26-17/h1-10H,(H,18,20)(H,19,21)(H,22,23) OC(=O)C1=C(C=CC=C1)C(=O)NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CS1 23 PBMSWVPMRUJMPE-UHFFFAOYSA-N 2774 C24H34O5 402.531 794 1.22 -4.76 81-23-2 88.51 0 dehydrocholic acid " -INDIGO-08151712112D 34 37 0 0 0 0 0 0 0 0999 V2000 -0.0082 -5.1695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7221 -4.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7221 -3.9278 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4361 -5.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0102 -3.5125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4361 -3.5125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1480 -4.7583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0102 -2.6819 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4136 -3.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1480 -3.9278 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4361 -2.6819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -5.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0102 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7017 -2.2646 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7221 -2.2646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4136 -2.6819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1480 -3.1034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -3.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5718 -4.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4156 -1.8534 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7221 -1.4402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5718 -3.9278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2858 -5.1695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1276 -2.2646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4156 -1.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8497 -1.8657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5636 -2.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2837 -1.8780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5636 -3.1013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7221 -3.1034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4361 -4.3369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0102 -4.3369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1480 -5.5828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7017 -1.4402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 3 30 1 1 0 0 0 7 4 1 0 0 0 0 8 5 1 0 0 0 0 5 9 1 0 0 0 0 5 32 1 6 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 31 1 6 0 0 0 10 7 1 0 0 0 0 7 12 1 0 0 0 0 7 33 1 1 0 0 0 8 13 1 1 0 0 0 14 8 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 1 0 0 0 10 18 1 0 0 0 0 11 15 1 0 0 0 0 12 19 1 0 0 0 0 14 16 1 0 0 0 0 14 20 1 1 0 0 0 14 34 1 6 0 0 0 15 21 2 0 0 0 0 18 22 1 0 0 0 0 19 22 1 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 20 25 1 6 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 M END " A semisynthetic bile acid made from cholic acid. It is used as a cholagogue, hydrocholeretic, diuretic, and as a diagnostic aid. f 0 20 4 0 0 4 4 NA 5 1 InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1 C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@]12C)[C@@]1(C)CCC(=O)C[C@H]1CC3=O 23 OHXPGWPVLFPUSM-KLRNGDHRSA-N 185 CCl4 153.81 3067 2.98 -1.93 56-23-5 0 carbon tetrachloride " -INDIGO-08151712082D 5 4 0 0 0 0 0 0 0 0999 V2000 0.8250 -0.8250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.8250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 M END " A solvent for oils, fats, lacquers, varnishes, rubber waxes, and resins, and a starting material in the manufacturing of organic compounds. Poisoning by inhalation, ingestion or skin absorption is possible and may be fatal. (Merck Index, 11th ed) f 0 1 0 0 4 0 0 NA 0 0 InChI=1S/CCl4/c2-1(3,4)5 ClC(Cl)(Cl)Cl 0 VZGDMQKNWNREIO-UHFFFAOYSA-N 2775 C23H30O4S 402.55 3943 4.3 -5.26 28913-23-7 63.6 0 ethinylestradiol sulfonate -estr- " -INDIGO-08151712112D 31 34 0 0 0 0 0 0 0 0999 V2000 1.4252 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -1.9781 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4252 -2.8095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7126 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -1.5624 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7126 -3.2252 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8525 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.8095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7126 -4.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -3.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -4.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -4.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1378 -3.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1378 -4.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8525 -4.4702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -2.3999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.6347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -3.6347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8523 -1.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5668 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5674 -4.0585 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.2814 -4.4717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1508 -3.4751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9840 -3.4751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9963 -4.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2805 -5.2967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 23 1 6 0 0 0 4 8 1 0 0 0 0 5 9 1 1 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 21 1 1 0 0 0 7 10 1 0 0 0 0 11 8 1 0 0 0 0 11 13 1 0 0 0 0 11 22 1 6 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 5 24 1 6 0 0 0 24 25 3 0 0 0 0 20 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 26 29 2 0 0 0 0 27 30 1 0 0 0 0 27 31 1 0 0 0 0 M END " f 6 15 0 2 0 0 3 NA 4 1 InChI=1S/C23H30O4S/c1-5-23(24)13-11-21-20-8-6-16-14-17(27-28(25,26)15(2)3)7-9-18(16)19(20)10-12-22(21,23)4/h1,7,9,14-15,19-21,24H,6,8,10-13H2,2-4H3/t19-,20-,21+,22+,23+/m1/s1 CC(C)S(=O)(=O)OC1=CC2=C(C=C1)[C@H]1CC[C@@]3(C)[C@@H](CC[C@@]3(O)C#C)[C@@H]1CC2 24 KPEUDULLQDHKAZ-VROINQGHSA-N 2776 C21H26N2O2S2 402.57 2532 4.62 -4.65 14759-06-9 40.62 0 sulforidazine " -INDIGO-08151712112D 27 30 0 0 0 0 0 0 0 0999 V2000 2.9637 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6782 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3927 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3927 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6782 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9637 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5348 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8203 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8203 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1058 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6086 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6086 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1058 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1058 -1.6500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8203 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5348 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5348 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8203 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9637 -3.3000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6782 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5512 -4.0145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3762 -2.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6782 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 5 1 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 9 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 23 26 2 0 0 0 0 5 27 1 0 0 0 0 M END " t 12 9 0 0 0 0 4 NA 4 0 InChI=1S/C21H26N2O2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)26-21-11-10-17(15-19(21)23)27(2,24)25/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3 CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)(=O)=O 22 FLGCRGJDQJIJAW-UHFFFAOYSA-N 2777 C23H27ClO4 402.92 3130 4.15 -5.53 13698-49-2 60.44 0 delmadinone acetate " -INDIGO-08151712112D 31 34 0 0 0 0 0 0 0 0999 V2000 2.1378 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -1.9740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5671 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -2.7992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -2.3897 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1358 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -1.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -3.2231 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0020 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1358 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -3.6388 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7147 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7147 -3.2231 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0020 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4273 -3.6388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7147 -4.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4273 -2.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4273 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7147 -5.7111 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 -4.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8545 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8545 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5692 -4.8818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -2.8136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7147 -4.0484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -4.0484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 1 1 6 0 0 0 3 6 1 1 0 0 0 7 3 1 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 1 0 0 0 12 7 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 12 14 1 0 0 0 0 15 12 1 0 0 0 0 12 31 1 6 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 29 1 1 0 0 0 17 16 1 0 0 0 0 17 19 1 0 0 0 0 17 30 1 6 0 0 0 18 20 2 0 0 0 0 19 21 1 1 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 20 22 1 0 0 0 0 20 24 1 0 0 0 0 22 25 2 0 0 0 0 23 26 2 0 0 0 0 25 27 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 M END " f 0 14 9 0 1 3 3 NA 4 0 InChI=1S/C23H27ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h5,8,11-12,16-18H,6-7,9-10H2,1-4H3/t16-,17+,18+,21-,22+,23+/m1/s1 CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)C(C)=O 24 CGBCCZZJVKUAMX-DFXBJWIESA-N 2778 C22H27ClN2O3 402.92 1604 2.21 -2.96 47562-08-3 53.01 0 lorajmine -aj- " -INDIGO-08151712112D 31 36 0 0 0 0 0 0 0 0999 V2000 -1.0493 -1.9565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0493 -1.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3410 -2.3665 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7576 -0.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3410 -0.7307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3410 -3.5680 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9099 -2.3665 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4639 -1.1386 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3511 -4.4002 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7779 -3.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3613 -3.1520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0737 -3.5680 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0737 -6.0644 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3613 -4.8162 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0655 -4.8162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7779 -4.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4903 -3.1520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0737 -4.4002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3613 -5.6484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7860 -5.6484 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0655 -5.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4903 -4.8162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2047 -3.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7860 -4.8162 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4944 -6.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2047 -4.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 -4.4083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2027 -5.6484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3511 -5.2181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3613 -3.9983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8910 -2.8881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 1 1 6 0 0 0 3 6 1 0 0 0 0 7 3 1 1 0 0 0 4 8 1 0 0 0 0 9 6 1 0 0 0 0 6 10 1 6 0 0 0 6 11 1 0 0 0 0 12 7 1 0 0 0 0 7 13 1 0 0 0 0 14 9 1 0 0 0 0 9 15 1 0 0 0 0 9 29 1 1 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 12 11 1 0 0 0 0 12 18 1 0 0 0 0 12 31 1 6 0 0 0 13 19 1 6 0 0 0 20 13 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 30 1 6 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 2 0 0 0 0 24 18 1 0 0 0 0 24 20 1 0 0 0 0 20 25 1 1 0 0 0 22 26 2 0 0 0 0 23 26 1 0 0 0 0 24 27 1 6 0 0 0 25 28 1 0 0 0 0 M END " A monochloroacetyl derivative of ajmaline. It is a class Ia antiarrhythmic agent that is rapidly hydrolyzed to ajmaline by plasma and tissue esterases. f 6 15 1 0 1 1 4 NA 5 1 InChI=1S/C22H27ClN2O3/c1-3-11-12-8-15-19-22(13-6-4-5-7-14(13)24(19)2)9-16(25(15)21(11)27)18(12)20(22)28-17(26)10-23/h4-7,11-12,15-16,18-21,27H,3,8-10H2,1-2H3/t11-,12-,15-,16-,18-,19-,20+,21+,22+/m0/s1 CC[C@@H]1[C@@H](O)N2[C@H]3C[C@]45[C@H](OC(=O)CCl)[C@H]3[C@H]1C[C@H]2[C@@H]4N(C)C1=C5C=CC=C1 26 LAHDERDHXJFFJU-ZWNKPRIXSA-N 2779 C26H27ClN2 402.97 688 6.76 -5.86 298-55-5 6.48 1 clocinizine -izine " -INDIGO-08151712112D 29 32 0 0 0 0 0 0 0 0999 V2000 -1.7851 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4995 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4995 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6449 -4.8619 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9325 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9325 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6449 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6449 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 M END " t 18 6 2 0 1 0 6 NA 2 0 InChI=1S/C26H27ClN2/c27-25-15-13-24(14-16-25)26(23-11-5-2-6-12-23)29-20-18-28(19-21-29)17-7-10-22-8-3-1-4-9-22/h1-16,26H,17-21H2/b10-7+ ClC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=CC=C1 23 ZSQANMZWGKYDER-JXMROGBWSA-N 2782 C26H29NO3 403.522 3673 5.17 -5.26 5585-64-8 30.93 1 aminoxytriphene " -INDIGO-08151712112D 30 32 0 0 0 0 0 0 0 0999 V2000 -0.2907 -2.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5343 -2.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0052 -2.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2488 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2488 -2.1147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2488 -2.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0052 -3.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7217 -2.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2488 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9612 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2488 -1.2897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2488 -3.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9653 -2.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7217 -4.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4341 -2.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9612 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6777 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9612 -0.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5343 -0.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9653 -4.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6777 -2.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4341 -3.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6777 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6777 -3.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1485 -4.1762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3921 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3921 -4.1762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8630 -3.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1066 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1066 -3.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 2 0 0 0 0 9 16 1 0 0 0 0 10 17 2 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 2 0 0 0 0 14 22 2 0 0 0 0 15 22 1 0 0 0 0 16 23 2 0 0 0 0 17 23 1 0 0 0 0 20 24 2 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 M END " f 18 6 2 0 0 0 8 NA 4 0 InChI=1S/C26H29NO3/c1-27(2)18-25(19-6-12-22(28-3)13-7-19)26(20-8-14-23(29-4)15-9-20)21-10-16-24(30-5)17-11-21/h6-17H,18H2,1-5H3 COC1=CC=C(C=C1)C(CN(C)C)=C(C1=CC=C(OC)C=C1)C1=CC=C(OC)C=C1 19 FRQGJOFRWIILCX-UHFFFAOYSA-N 2783 C25H29N3O2 403.526 1723 4.69 -4.93 17692-51-2 46.5 0 metergoline -erg- " -INDIGO-08151712112D 33 37 0 0 0 0 0 0 0 0999 V2000 2.4750 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 -0.6188 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1895 0.2063 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9039 0.6188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 -0.6188 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6184 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0460 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0460 -1.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 -2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3316 -0.6187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3316 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3828 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 -1.4438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 1.0313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0473 -0.6187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 -1.4438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7618 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4763 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7618 -1.8562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1908 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9052 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6197 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3342 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3342 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6197 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9052 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 5 8 1 0 0 0 0 7 6 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 3 11 2 0 0 0 0 4 14 2 0 0 0 0 4 3 1 0 0 0 0 15 16 1 0 0 0 0 16 2 2 0 0 0 0 11 15 1 0 0 0 0 15 17 1 0 0 0 0 5 18 1 1 0 0 0 6 19 1 6 0 0 0 7 20 1 0 0 0 0 9 21 1 6 0 0 0 21 22 1 0 0 0 0 9 23 1 1 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 28 29 1 0 0 0 0 28 33 2 0 0 0 0 M END " A dopamine agonist and serotonin antagonist. It has been used similarly to BROMOCRIPTINE as a dopamine agonist and also for MIGRAINE DISORDERS therapy. f 14 10 1 0 0 1 5 NA 5 1 InChI=1S/C25H29N3O2/c1-27-14-18(13-26-25(29)30-16-17-7-4-3-5-8-17)11-21-20-9-6-10-22-24(20)19(12-23(21)27)15-28(22)2/h3-10,15,18,21,23H,11-14,16H2,1-2H3,(H,26,29)/t18-,21+,23+/m0/s1 CN1C=C2C[C@@H]3[C@H](C[C@@H](CNC(=O)OCC4=CC=CC=C4)CN3C)C3=CC=CC1=C23 27 WZHJKEUHNJHDLS-QTGUNEKASA-N 2784 C21H26ClN3OS 403.97 2113 4.01 -4.23 58-39-9 29.95 0 perphenazine 71 " -INDIGO-08151712112D 27 30 0 0 0 0 0 0 0 0999 V2000 -2.8579 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 4.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 11 25 1 0 0 0 0 19 25 1 0 0 0 0 7 26 1 0 0 0 0 26 27 1 0 0 0 0 4 27 1 0 0 0 0 M END " An antipsychotic phenothiazine derivative with actions and uses similar to those of CHLORPROMAZINE. f 12 9 0 0 1 0 6 NA 4 1 InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2 OCCN1CCN(CCCN2C3=CC=CC=C3SC3=CC=C(Cl)C=C23)CC1 20 31 RGCVKNLCSQQDEP-UHFFFAOYSA-N OFP 2785 C21H23Cl2N3O 404.34 134 4.92 -5.49 82626-01-5 37.61 1 alpidem -pidem " -INDIGO-08151712112D 27 29 0 0 0 0 0 0 0 0999 V2000 -0.3564 -2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0693 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0693 -1.1492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7842 -2.3885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -3.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -3.6257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7842 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -4.4513 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -4.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4991 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7903 -3.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -4.8651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -3.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7903 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -4.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -3.2140 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -1.9747 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 12 2 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 2 0 0 0 0 18 24 2 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 22 26 2 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 M END " Alpidem shows anxiolytic and anticonvulsant properties which appear to be elicited both with a direct mechanism through the interaction with central benzodiazepine receptor (CBR) and with an indirect mechanism by the interaction with peripheral benzodiazepine receptor (PBR) as well as the stimulation of pregnenolone formation. Alpidem was briefly marketed for the treatment of anxiety, but was withdrawn because of liver toxicity. f 13 7 1 0 2 1 7 NA 4 0 InChI=1S/C21H23Cl2N3O/c1-3-11-25(12-4-2)20(27)13-18-21(15-5-7-16(22)8-6-15)24-19-10-9-17(23)14-26(18)19/h5-10,14H,3-4,11-13H2,1-2H3 CCCN(CCC)C(=O)CC1=C(N=C2C=CC(Cl)=CN12)C1=CC=C(Cl)C=C1 18 JRTIDHTUMYMPRU-UHFFFAOYSA-N 2786 C19H15F3N4O3 404.349 2710 -0.81 -3.72 100490-36-6 99.76 0 tosufloxacin -floxacin " -INDIGO-08151712112D 29 32 0 0 0 0 0 0 0 0999 V2000 1.4207 -6.5242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4207 -5.6992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7063 -5.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1331 -5.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7063 -4.4525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -5.6992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8476 -5.6951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1331 -4.4525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4207 -4.0370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -4.0370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7185 -5.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5620 -5.2837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8476 -6.5201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4207 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7185 -4.4525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 -5.6951 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7063 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1352 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 -4.0390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0082 -3.2120 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7063 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1352 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1147 -4.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6705 -3.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4207 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7698 -4.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4207 -0.7370 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.5620 -4.2662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 2 0 0 0 0 8 9 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 21 25 2 0 0 0 0 22 25 1 0 0 0 0 26 23 1 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 29 1 0 0 0 0 M END " quinolone anti-infective agent; structure given in first source t 11 4 4 0 3 2 3 NA 7 2 InChI=1S/C19H15F3N4O3/c20-9-1-2-15(13(21)5-9)26-8-12(19(28)29)16(27)11-6-14(22)18(24-17(11)26)25-4-3-10(23)7-25/h1-2,5-6,8,10H,3-4,7,23H2,(H,28,29) NC1CCN(C1)C1=C(F)C=C2C(=O)C(=CN(C3=C(F)C=C(F)C=C3)C2=N1)C(O)=O 23 WUWFMDMBOJLQIV-UHFFFAOYSA-N 2787 C23H20N2O5 404.422 316 2.96 -4.99 37106-97-1 115.73 0 bentiromide " -INDIGO-08151712112D 30 32 0 0 0 0 0 0 0 0999 V2000 0.3562 -3.2120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3562 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4995 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4995 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -6.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4995 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -6.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -5.6869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -6.9234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 6 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 20 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 2 0 0 0 0 18 23 1 0 0 0 0 19 24 2 0 0 0 0 20 25 1 0 0 0 0 21 26 2 0 0 0 0 22 26 1 0 0 0 0 23 27 2 0 0 0 0 24 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 M END " chymotrypsin labile peptide used diagnostically as an index of exocrine pancreas function f 18 2 3 0 0 3 7 NA 7 4 InChI=1S/C23H20N2O5/c26-19-12-6-15(7-13-19)14-20(25-21(27)16-4-2-1-3-5-16)22(28)24-18-10-8-17(9-11-18)23(29)30/h1-13,20,26H,14H2,(H,24,28)(H,25,27)(H,29,30)/t20-/m0/s1 OC(=O)C1=CC=C(NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)C2=CC=CC=C2)C=C1 23 SPPTWHFVYKCNNK-FQEVSTJZSA-N OFM 2788 C23H42GdN5O13 753.86 1267 92943-93-6 gadoterate meglumine 4 gado- f NA 3 2808 C21H24ClNO5 405.88 1841 3.39 -4.48 31848-01-8 57.23 0 morclofone " -INDIGO-08151712112D 28 30 0 0 0 0 0 0 0 0999 V2000 -1.0727 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -3.2120 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 11 15 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 15 19 1 0 0 0 0 17 20 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 M END " f 12 8 1 0 1 1 8 NA 6 0 InChI=1S/C21H24ClNO5/c1-25-18-13-16(20(24)15-3-5-17(22)6-4-15)14-19(26-2)21(18)28-12-9-23-7-10-27-11-8-23/h3-6,13-14H,7-12H2,1-2H3 COC1=CC(=CC(OC)=C1OCCN1CCOCC1)C(=O)C1=CC=C(Cl)C=C1 17 KVCJCEKJKGLBOK-UHFFFAOYSA-N 2789 C24H24N2O4 404.466 1914 2.39 -3.11 3688-66-2 60.89 0 nicocodine nico- " -INDIGO-08151712112D 33 38 0 0 0 0 0 0 0 0999 V2000 1.2918 -4.3993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0062 -3.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5773 -3.9858 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0062 -3.1608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7207 -4.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2477 -3.9858 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9888 -3.2795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7207 -5.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4372 -3.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6612 -3.2795 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1014 -4.5549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5773 -2.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4372 -5.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1496 -4.3993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4862 -3.2795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2477 -2.5712 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0707 -2.5671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8977 -3.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1496 -5.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8977 -2.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6612 -1.8650 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0748 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7227 -3.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4862 -1.8650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7227 -2.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2498 -1.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4372 -4.3993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1362 -3.2795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4647 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1516 -3.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1638 -1.8588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2477 -4.8108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1761 -1.3818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 1 1 6 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 10 6 1 0 0 0 0 6 11 1 0 0 0 0 6 32 1 1 0 0 0 7 12 2 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 6 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 16 12 1 0 0 0 0 13 19 1 0 0 0 0 14 19 2 0 0 0 0 15 18 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 31 1 1 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 20 24 1 0 0 0 0 20 25 2 0 0 0 0 21 24 1 0 0 0 0 21 26 1 0 0 0 0 21 33 1 6 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 23 28 2 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 M END " f 11 10 3 0 0 1 4 NA 6 0 InChI=1S/C24H24N2O4/c1-26-11-9-24-16-6-8-19(29-23(27)15-4-3-10-25-13-15)22(24)30-21-18(28-2)7-5-14(20(21)24)12-17(16)26/h3-8,10,13,16-17,19,22H,9,11-12H2,1-2H3/t16-,17+,19-,22-,24-/m0/s1 COC1=CC=C2C[C@@H]3[C@@H]4C=C[C@H](OC(=O)C5=CN=CC=C5)[C@@H]5OC1=C2[C@]45CCN3C 30 RYBGRHAWFUVMST-MJFIPZRTSA-N 2790 C17H28GdN4O7 557.68 1268 120066-54-8 gadoteridol 1 gado- nonionic magnetic resonance contrast agent; structure given in first source f NA 1 2791 C14H16N2O6S3 404.47 2533 -1.21 -2.19 144-75-2 132.8 0 aldesulfone -dapsone " -INDIGO-08151712112D 25 26 0 0 0 0 0 0 0 0999 V2000 -0.0020 -1.4514 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4135 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4115 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 -1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 -3.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8558 -3.1014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -3.1014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2847 -3.1014 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -3.1014 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2847 -3.9264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -2.6879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -3.9264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0032 -2.6879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 M END " f 12 2 0 0 0 0 8 NA 8 4 InChI=1S/C14H16N2O6S3/c17-23(18)9-15-11-1-5-13(6-2-11)25(21,22)14-7-3-12(4-8-14)16-10-24(19)20/h1-8,15-16H,9-10H2,(H,17,18)(H,19,20) OS(=O)CNC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(NCS(O)=O)C=C1 16 NEDPPCHNEOMTJV-UHFFFAOYSA-N OFM 4976 5186 1246264-45-8 bezlotoxumab 1 -umab Bezlotoxumab is a human monoclonal antibody that binds C. difficile toxin B. Bezlotoxumab inhibits the binding of toxin B and prevents its effects on mammalian cells. Bezlotoxumab does not bind to C. difficile toxin A. f NA 1 4953 5166 284036-24-4 moroctocog alfa -octocog Human coagulation factor VIII produced by recombinant DNA technology in Chinese hamster ovary (CHO) cells. Moroctocog alfa is a glycoprotein with 1438 amino acids with a sequence that is comparable to the 90 + 80 kDa form of factor VIII (i.e. B-domain deleted) and similar post-translational modifications to those of the plasma-derived molecule f NA 2792 C23H20N2O3S 404.48 2528 2.43 -3.1 57-96-5 57.69 0 sulfinpyrazone -azone " -INDIGO-08151712112D 29 32 0 0 0 0 0 0 0 0999 V2000 -1.8527 -5.1568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3675 -4.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6070 -3.7176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5364 -4.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9233 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3215 -3.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1781 -4.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2702 -3.7176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9233 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3215 -2.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0339 -3.7176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8926 -4.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5241 -3.4904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6398 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2109 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0339 -2.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7504 -3.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6070 -4.9009 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6398 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2109 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7504 -2.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6070 -5.7259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3215 -4.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9233 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3215 -3.6644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0380 -4.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0380 -3.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7504 -4.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7504 -3.6644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 16 21 2 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 24 2 0 0 0 0 20 24 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 M END " A uricosuric drug that is used to reduce the serum urate levels in gout therapy. It lacks anti-inflammatory, analgesic, and diuretic properties. f 18 3 2 0 0 2 6 NA 5 0 InChI=1S/C23H20N2O3S/c26-22-21(16-17-29(28)20-14-8-3-9-15-20)23(27)25(19-12-6-2-7-13-19)24(22)18-10-4-1-5-11-18/h1-15,21H,16-17H2 O=C1C(CCS(=O)C2=CC=CC=C2)C(=O)N(N1C1=CC=CC=C1)C1=CC=CC=C1 26 MBGGBVCUIVRRBF-UHFFFAOYSA-N OFM 2793 C26H26F2N2 404.505 1200 6.34 -5.38 52468-60-7 6.48 1 flunarizine -rizine " -INDIGO-08151712112D 30 33 0 0 0 0 0 0 0 0999 V2000 0.3582 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -4.8619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -6.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -6.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -6.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -6.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -7.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -6.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -7.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -6.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -6.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -6.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -7.3369 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -7.3369 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 M END " Flunarizine is a selective calcium entry blocker with calmodulin binding properties and histamine H1 blocking activity. It is effective in the prophylaxis of migraine, occlusive peripheral vascular disease, vertigo of central and peripheral origin, and as an adjuvant in the therapy of epilepsy. f 18 6 2 0 2 0 6 NA 2 0 InChI=1S/C26H26F2N2/c27-24-12-8-22(9-13-24)26(23-10-14-25(28)15-11-23)30-19-17-29(18-20-30)16-4-7-21-5-2-1-3-6-21/h1-15,26H,16-20H2/b7-4+ FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1 23 SMANXXCATUTDDT-QPJJXVBHSA-N 2794 C22H32N2O5 404.507 331 2.82 -2.92 63-12-7 68.31 0 benzquinamide " -INDIGO-08151712112D 29 31 0 0 0 0 0 0 0 0999 V2000 0.3542 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0747 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0747 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0747 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5037 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5037 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -5.6870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9325 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9325 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 12 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 2 0 0 0 0 17 21 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 2 0 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 M END " f 6 14 2 0 0 2 7 NA 7 0 InChI=1S/C22H32N2O5/c1-6-23(7-2)22(26)17-13-24-9-8-15-10-20(27-4)21(28-5)11-16(15)18(24)12-19(17)29-14(3)25/h10-11,17-19H,6-9,12-13H2,1-5H3 CCN(CC)C(=O)C1CN2CCC3=C(C=C(OC)C(OC)=C3)C2CC1OC(C)=O 19 JSZILQVIPPROJI-UHFFFAOYSA-N OFM 2795 C24H36O5 404.547 1612 4.08 -4.22 75330-75-5 72.83 0 lovastatin 149 -vastatin " -INDIGO-08151712112D 30 32 0 0 0 0 0 0 0 0999 V2000 -0.3563 -3.6245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -3.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -4.4498 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7856 -3.6245 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0710 -2.3877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 -4.8655 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0689 -4.8655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5003 -3.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -4.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 -5.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -4.4498 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0689 -5.6969 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2150 -3.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -6.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -6.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -3.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -4.8655 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7836 -6.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -5.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7836 -3.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -4.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7836 -2.3877 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5003 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0710 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5003 -1.1488 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0710 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2150 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7836 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 -4.0402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 2 1 0 0 0 0 2 5 2 0 0 0 0 3 1 1 6 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 1 0 0 0 6 10 1 0 0 0 0 11 6 1 0 0 0 0 6 30 1 1 0 0 0 12 7 1 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 1 0 0 0 11 17 1 0 0 0 0 12 15 1 0 0 0 0 12 18 1 6 0 0 0 14 19 2 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 1 0 0 0 22 20 1 1 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 25 23 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 6 0 0 0 25 28 1 0 0 0 0 26 28 1 0 0 0 0 26 29 2 0 0 0 0 M END " A fungal metabolite isolated from cultures of Aspergillus terreus. The compound is a potent anticholesteremic agent. It inhibits 3-hydroxy-3-methylglutaryl coenzyme A reductase (HYDROXYMETHYLGLUTARYL COA REDUCTASES), which is the rate-limiting enzyme in cholesterol biosynthesis. It also stimulates the production of low-density lipoprotein receptors in the liver. f 0 18 6 0 0 2 7 NA 5 1 InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1 CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12 19 92 PCZOHLXUXFIOCF-BXMDZJJMSA-N OFP 2833 C28H37ClO7 521.05 294 4.26 -5.4 5534-09-8 106.97 1 beclometasone dipropionate 14 -metasone " -INDIGO-08151712112D 38 41 0 0 0 0 0 0 0 0999 V2000 0.4833 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1979 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2314 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4833 -2.7992 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9126 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3651 -2.2955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2293 -3.2149 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1959 -3.2149 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6272 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0798 -2.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2293 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2293 -4.0484 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9419 -2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9105 -2.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1959 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3419 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6272 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7924 -2.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0798 -3.5323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9419 -4.4640 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6546 -3.2149 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0586 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5070 -2.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6546 -4.0484 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9419 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3692 -2.8033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6546 -4.8736 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3672 -4.4640 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6546 -5.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3672 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3672 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0798 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0798 -5.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7944 -4.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7944 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5091 -5.7070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9419 -3.6388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2293 -4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 1 1 1 0 0 0 2 5 1 0 0 0 0 4 6 1 6 0 0 0 7 4 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 1 0 0 0 12 7 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 1 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 2 0 0 0 0 10 18 1 0 0 0 0 10 19 2 0 0 0 0 12 15 1 0 0 0 0 20 12 1 0 0 0 0 12 38 1 6 0 0 0 21 13 1 0 0 0 0 16 22 1 0 0 0 0 18 23 1 0 0 0 0 24 20 1 0 0 0 0 20 25 1 0 0 0 0 20 37 1 1 0 0 0 24 21 1 0 0 0 0 21 26 1 1 0 0 0 24 27 1 6 0 0 0 28 24 1 0 0 0 0 25 29 1 0 0 0 0 28 30 1 1 0 0 0 28 31 1 0 0 0 0 28 32 1 0 0 0 0 29 31 1 0 0 0 0 31 33 2 0 0 0 0 32 34 2 0 0 0 0 33 35 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 M END " An anti-inflammatory, synthetic glucocorticoid. It is used topically as an anti-inflammatory agent and in aerosol form for the treatment of ASTHMA. f 0 20 8 0 1 4 8 NA 7 1 InChI=1S/C28H37ClO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26-,27-,28-/m0/s1 CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]12C 26 9 KUVIULQEHSCUHY-XYWKZLDCSA-N OFP 2796 C25H40O2S 404.65 1699 6.29 -6.96 21362-69-6 18.46 1 mepitiostane " -INDIGO-08151712112D 34 39 0 0 0 0 0 0 0 0999 V2000 -1.3839 -3.5845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3839 -4.4095 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6715 -3.9939 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3839 -5.2407 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0963 -3.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0409 -4.4095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6715 -3.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6715 -5.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0963 -5.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8087 -4.4095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7554 -3.9939 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0409 -5.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0409 -2.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8087 -5.2407 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5211 -4.8251 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7554 -3.1608 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1802 -3.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7554 -2.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4678 -2.7452 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1802 -3.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4678 -1.9202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1822 -1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1822 -2.3337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4484 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8353 -2.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8885 -2.7595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2795 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5190 -1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6715 -4.8189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3839 -6.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0409 -3.5845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7554 -4.8189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3920 -3.8262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3920 -5.8240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 29 1 6 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 30 1 6 0 0 0 10 5 1 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 31 1 1 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 14 9 1 0 0 0 0 14 10 1 0 0 0 0 10 15 1 6 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 32 1 6 0 0 0 16 13 1 0 0 0 0 14 15 1 6 0 0 0 16 18 1 1 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 1 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 27 28 1 0 0 0 0 10 33 1 1 0 0 0 14 34 1 1 0 0 0 M END " orally active anti-estrogenic steroid; RN refers to (2alpha,3alpha,5alpha,17beta)-isomer; structure f 0 25 0 0 0 0 3 NA 2 0 InChI=1S/C25H40O2S/c1-23-13-10-19-17(7-6-16-14-20-21(28-20)15-24(16,19)2)18(23)8-9-22(23)27-25(26-3)11-4-5-12-25/h16-22H,4-15H2,1-3H3/t16-,17-,18-,19-,20-,21+,22-,23-,24-/m0/s1 COC1(CCCC1)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H]5S[C@@H]5C[C@]4(C)[C@H]3CC[C@]12C 26 IVDYZAAPOLNZKG-KWHRADDSSA-N 2797 C23H29ClO4 404.93 600 3.98 -5.41 302-22-7 60.44 0 chlormadinone " -INDIGO-08151712112D 31 34 0 0 0 0 0 0 0 0999 V2000 2.1378 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -1.9740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5671 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -2.7992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -2.3897 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1358 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -1.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -3.2231 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0020 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1358 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -3.6388 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7147 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7147 -3.2231 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0020 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4273 -3.6388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7147 -4.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4273 -2.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4273 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7147 -5.7111 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 -4.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8545 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8545 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5692 -4.8818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -2.8136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7147 -4.0484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -4.0484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 1 1 6 0 0 0 3 6 1 1 0 0 0 7 3 1 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 1 0 0 0 12 7 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 12 14 1 0 0 0 0 15 12 1 0 0 0 0 12 31 1 6 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 29 1 1 0 0 0 17 16 1 0 0 0 0 17 19 1 0 0 0 0 17 30 1 6 0 0 0 18 20 2 0 0 0 0 19 21 1 1 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 20 22 1 0 0 0 0 20 24 1 0 0 0 0 22 25 2 0 0 0 0 23 26 1 0 0 0 0 25 27 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 M END " An orally active synthetic progestational hormone used often in combinations as an oral contraceptive (CONTRACEPTIVES, ORAL). f 0 16 7 0 1 3 3 NA 4 0 InChI=1S/C23H29ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h11-12,16-18H,5-10H2,1-4H3/t16-,17+,18+,21-,22+,23+/m1/s1 CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)=O 24 QMBJSIBWORFWQT-DFXBJWIESA-N 2799 C17H23N7O5 405.415 2560 -1.4 -2.17 103300-74-9 170.59 1 taltirelin -tirelin " -INDIGO-08151712112D 29 31 0 0 0 0 0 0 0 0999 V2000 6.4420 -13.0588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7276 -13.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0131 -13.0588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0131 -12.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7276 -11.8213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4420 -12.2338 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2986 -11.8213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2986 -13.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7276 -14.2963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1565 -11.8213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8710 -12.2338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1565 -10.9963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8710 -10.5838 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8710 -9.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5854 -10.9963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2999 -10.5838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1931 -9.5918 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3861 -9.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0536 -10.9194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6056 -10.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5854 -9.3463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1565 -9.3463 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4028 -9.6819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0703 -8.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2633 -8.3543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8508 -9.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6834 -7.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5118 -7.1668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4680 -8.2287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 2 0 0 0 0 3 8 1 0 0 0 0 2 9 2 0 0 0 0 6 10 1 1 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 6 0 0 0 15 16 1 0 0 0 0 18 16 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 20 2 0 0 0 0 19 20 1 0 0 0 0 14 21 2 0 0 0 0 14 22 1 0 0 0 0 23 22 1 0 0 0 0 22 24 1 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 M END " f 3 9 5 0 0 5 6 NA 12 4 InChI=1S/C17H23N7O5/c1-23-13(25)6-10(22-17(23)29)15(27)21-11(5-9-7-19-8-20-9)16(28)24-4-2-3-12(24)14(18)26/h7-8,10-12H,2-6H2,1H3,(H2,18,26)(H,19,20)(H,21,27)(H,22,29)/t10-,11-,12?/m0/s1 CN1C(=O)C[C@H](NC1=O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N1CCCC1C(N)=O 22 LQZAIAZUDWIVPM-NDQFZYFBSA-N 2800 C18H19N3O6S 405.43 572 -2.56 -3.44 3577-01-3 139.03 0 cefaloglycin cef- " -INDIGO-08151712112D 29 31 0 0 0 0 0 0 0 0999 V2000 1.1280 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4135 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8424 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1280 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4115 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8404 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4115 -1.9735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4135 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5549 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8404 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4135 -1.9735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1280 -1.5620 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9970 -3.3819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2714 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1280 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9858 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8424 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7003 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9858 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5569 -1.5620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8424 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5569 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2714 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9838 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2714 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7003 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9838 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7003 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4115 -1.1485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 7 5 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 11 7 1 0 0 0 0 7 12 1 0 0 0 0 7 29 1 6 0 0 0 11 8 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 1 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 20 17 1 0 0 0 0 17 21 2 0 0 0 0 20 22 1 1 0 0 0 20 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 M END " A cephalorsporin antibiotic. f 6 6 6 0 0 4 7 NA 9 3 InChI=1S/C18H19N3O6S/c1-9(22)27-7-11-8-28-17-13(16(24)21(17)14(11)18(25)26)20-15(23)12(19)10-5-3-2-4-6-10/h2-6,12-13,17H,7-8,19H2,1H3,(H,20,23)(H,25,26)/t12-,13-,17-/m1/s1 CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)C1=CC=CC=C1)C2=O)C(O)=O 21 FUBBGQLTSCSAON-PBFPGSCMSA-N OFM 2844 C26H34O4 410.554 2287 7.2 -6.97 84-13-9 52.6 1 methestrol dipropionate -estr- " -INDIGO-08151712112D 30 31 0 0 0 0 0 0 0 0999 V2000 -0.3562 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3594 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3594 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 2 0 0 0 0 16 20 1 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 24 27 1 0 0 0 0 24 28 2 0 0 0 0 25 29 1 0 0 0 0 27 30 1 0 0 0 0 M END " f 12 12 2 0 0 2 11 NA 4 0 InChI=1S/C26H34O4/c1-7-21(19-11-13-23(17(5)15-19)29-25(27)9-3)22(8-2)20-12-14-24(18(6)16-20)30-26(28)10-4/h11-16,21-22H,7-10H2,1-6H3 CCC(C(CC)C1=CC(C)=C(OC(=O)CC)C=C1)C1=CC(C)=C(OC(=O)CC)C=C1 16 ORHVFDBDWJTZIN-UHFFFAOYSA-N 3588 C44H50N4O2 666.909 109 -5.52 -6.48 23214-96-2 46.94 1 alcuronium -curonium " -INDIGO-08151712112D 56 66 0 0 0 0 0 0 0 0999 V2000 -5.7809 -1.3554 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3643 -0.7720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1893 -0.7720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7726 -1.3554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7726 -2.1804 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1893 -2.7637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3643 -2.7637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7809 -2.1804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5572 -2.4353 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.0422 -1.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5573 -1.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9963 -2.4353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5114 -1.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9963 -1.1005 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.8627 -1.6817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1983 -0.9280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7134 -0.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8928 -0.3468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6608 -3.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8403 -3.2753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3554 -2.6079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6909 -1.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1508 0.0249 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3539 0.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7705 -0.3449 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.7831 -3.1908 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.1997 -3.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4028 -3.5606 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.2247 -1.9504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8921 -2.4353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6372 -3.2199 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0 -4.3280 -1.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6723 -1.1036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9458 -0.3253 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0 -5.9372 0.8218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9458 0.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3854 1.5144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1208 -0.3253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7083 0.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8833 0.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2104 1.5144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6229 2.2289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6164 -4.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6372 -4.0449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4340 -3.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6476 -4.2303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4445 -4.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1658 -5.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3408 -5.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9283 -5.7631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9477 -0.1886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5674 -0.5584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9581 -3.1908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6059 -3.3471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9758 -1.9668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5778 -1.5689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 4 1 4 0 0 0 6 7 2 0 0 0 0 7 8 1 4 0 0 0 4 11 1 0 0 0 0 4 5 1 0 0 0 0 9 10 1 0 0 0 0 8 12 1 0 0 0 0 1 8 1 0 0 0 0 13 14 1 0 0 0 0 10 15 2 0 0 0 0 11 10 1 0 0 0 0 11 18 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 12 19 2 0 0 0 0 13 12 1 0 0 0 0 13 22 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 1 2 1 0 0 0 0 2 23 1 0 0 0 0 1 14 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 6 5 1 0 0 0 0 6 28 1 0 0 0 0 5 9 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 9 29 1 6 0 0 0 26 9 1 0 0 0 0 31 26 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 25 34 1 0 0 0 0 25 14 1 0 0 0 0 14 32 1 6 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 23 35 1 6 0 0 0 34 36 1 6 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 34 38 1 1 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 37 41 1 0 0 0 0 41 42 1 0 0 0 0 28 43 1 6 0 0 0 31 44 1 6 0 0 0 44 43 1 0 0 0 0 31 45 1 1 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 43 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 23 51 1 1 0 0 0 25 52 1 1 0 0 0 26 53 1 1 0 0 0 28 54 1 1 0 0 0 5 55 1 6 0 0 0 1 56 1 6 0 0 0 M CHG 2 31 1 34 1 M END " A non-depolarizing skeletal muscle relaxant similar to TUBOCURARINE. It is used as an anesthesia adjuvant, for endotracheal intubation and to produce muscle relaxation in general anesthesia during surgical procedures. f 12 20 12 0 0 0 6 NA 6 2 InChI=1S/C44H50N4O2/c1-3-17-47-19-15-43-35-9-5-7-11-37(35)45-26-34-32-24-40-44(16-20-48(40,18-4-2)28-30(32)14-22-50)36-10-6-8-12-38(36)46(42(34)44)25-33(41(43)45)31(23-39(43)47)29(27-47)13-21-49/h3-14,25-26,31-32,39-42,49-50H,1-2,15-24,27-28H2/q+2/b29-13-,30-14-,33-25?,34-26?/t31-,32-,39-,40-,41-,42-,43+,44+,47-,48-/m0/s1 OC\C=C1\C[N@+]2(CC=C)CC[C@@]34[C@@H]2C[C@@H]1C1=CN2[C@H]5C(=CN([C@H]31)C1=CC=CC=C41)[C@H]1C[C@H]3[C@@]5(CC[N@@+]3(CC=C)C\C1=C\CO)C1=CC=CC=C21 52 MUQUYTSLDVKIOF-BBMNSBIFSA-N 2801 C22H25F2NO4 405.442 1887 3.5 -4 118457-14-0 70.95 0 nebivolol 16 -olol " -INDIGO-08151712112D 31 34 0 0 0 0 0 0 0 0999 V2000 1.4293 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7147 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4293 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1440 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 -1.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1440 -2.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7147 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5713 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 -3.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4293 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5713 -2.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2839 -1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4293 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1440 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2839 -3.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9965 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -1.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1440 -2.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9965 -2.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5692 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -3.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7111 -3.2190 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.5692 -2.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2818 -1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2818 -3.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9965 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9965 -2.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7111 -3.2190 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4293 -2.3877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1440 -1.1488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 1 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 31 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 11 8 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 15 11 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 30 1 0 0 0 0 16 20 1 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 21 25 2 0 0 0 0 22 24 1 0 0 0 0 24 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 M END " A cardioselective ADRENERGIC BETA-1 RECEPTOR ANTAGONIST (beta-blocker) that functions as a VASODILATOR through the endothelial L-arginine/ NITRIC OXIDE system. It is used to manage HYPERTENSION and chronic HEART FAILURE in elderly patients. t 12 10 0 0 2 0 6 NA 5 3 InChI=1S/C22H25F2NO4/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2 OC(CNCC(O)C1CCC2=CC(F)=CC=C2O1)C1CCC2=CC(F)=CC=C2O1 20 7 KOHIRBRYDXPAMZ-UHFFFAOYSA-N OFP 2802 C20H27N3O6 405.451 1424 1.53 -2.96 89371-37-9 116.25 0 imidapril -pril " -INDIGO-08151712112D 31 32 0 0 0 0 0 0 0 0999 V2000 -3.9482 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6627 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6627 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9482 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2337 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2337 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5193 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8048 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0903 -2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3759 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3386 -2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0531 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7676 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0531 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8538 -3.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6607 -3.4670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0732 -2.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5212 -2.1394 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2407 -3.8475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9963 -4.2206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6928 -1.3325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0797 -0.7804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4774 -1.0775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0739 -3.1895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7511 -3.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5028 -3.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6778 -3.1895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0903 -3.9039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3278 -3.1895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7403 -3.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5653 -3.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 18 21 1 6 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 11 24 1 1 0 0 0 11 25 1 6 0 0 0 9 26 1 6 0 0 0 9 27 1 1 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 M END " f 6 10 4 0 0 4 10 NA 9 2 InChI=1S/C20H27N3O6/c1-4-29-19(27)15(11-10-14-8-6-5-7-9-14)21-13(2)17(24)23-16(18(25)26)12-22(3)20(23)28/h5-9,13,15-16,21H,4,10-12H2,1-3H3,(H,25,26)/t13-,15-,16-/m0/s1 CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1[C@@H](CN(C)C1=O)C(O)=O 17 KLZWOWYOHUKJIG-BPUTZDHNSA-N 2803 C20H27N3O6 405.451 1135 1.82 -3.88 13246-02-1 128.03 0 febarbamate -barb- " -INDIGO-08151712112D 29 30 0 0 0 0 0 0 0 0999 V2000 -1.0721 -6.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7922 -7.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0721 -5.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0721 -4.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -5.6835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -5.6835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -4.0345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -4.0345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -6.5080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -5.2702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -6.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -5.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -4.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -6.9192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 -5.6835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0721 -2.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2141 -4.0345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 -6.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0721 -1.9722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -2.7967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.9722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7840 -2.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4980 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2121 -2.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 19 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 M END " f 6 10 4 0 0 4 11 NA 9 2 InChI=1S/C20H27N3O6/c1-3-5-11-28-13-15(29-18(21)26)12-23-17(25)20(4-2,16(24)22-19(23)27)14-9-7-6-8-10-14/h6-10,15H,3-5,11-13H2,1-2H3,(H2,21,26)(H,22,24,27) CCCCOCC(CN1C(=O)NC(=O)C(CC)(C1=O)C1=CC=CC=C1)OC(N)=O 17 QHZQILHUJDRDAI-UHFFFAOYSA-N 2804 C19H27N5O5 405.455 1923 2.05 -3.38 130636-43-0 121.94 0 nifekalant -kalant " -INDIGO-08151712112D 29 30 0 0 0 0 0 0 0 0999 V2000 -1.0721 -3.2100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0721 -4.0345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -5.2703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0721 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0721 -5.6835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -5.6835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7840 -3.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -5.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2141 -5.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7840 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -5.6835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9281 -5.6835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -5.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -5.6835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -4.0345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -5.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2141 -4.0345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2141 -3.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9281 -4.4458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 M CHG 2 27 1 28 -1 M END " f 6 9 4 0 0 2 11 NA 10 2 InChI=1S/C19H27N5O5/c1-21-17(14-18(26)22(2)19(21)27)20-9-11-23(12-13-25)10-3-4-15-5-7-16(8-6-15)24(28)29/h5-8,14,20,25H,3-4,9-13H2,1-2H3 CN1C(=O)C=C(NCCN(CCO)CCCC2=CC=C(C=C2)[N+]([O-])=O)N(C)C1=O 15 OEBPANQZQGQPHF-UHFFFAOYSA-N 2805 C21H31N3O5 405.495 1587 -1.82 -3.27 76547-98-3 132.96 0 lisinopril 623 -pril " -INDIGO-08151712112D 29 30 0 0 0 0 0 0 0 0999 V2000 1.7892 -2.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0748 -1.9858 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5016 -1.9858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7892 -3.2223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3521 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0748 -1.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4423 -3.7279 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1055 -3.7279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -1.9735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7892 -0.7472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1567 -3.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1741 -4.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3429 -4.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0830 -2.3747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5098 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8712 -3.7279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1567 -2.4914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7954 -1.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0748 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2243 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5180 -2.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9449 -1.1362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5180 -3.1874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2345 -1.9489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2345 -3.5989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9469 -2.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9469 -3.1874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 1 0 0 0 2 6 1 0 0 0 0 7 4 1 0 0 0 0 4 8 1 0 0 0 0 9 5 1 1 0 0 0 6 10 1 0 0 0 0 7 11 1 6 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 2 0 0 0 0 12 13 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 15 21 2 0 0 0 0 16 22 1 0 0 0 0 19 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 M END " One of the ANGIOTENSIN-CONVERTING ENZYME INHIBITORS (ACE inhibitors), orally active, that has been used in the treatment of hypertension and congestive heart failure. f 6 12 3 0 0 3 12 NA 8 4 InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1 NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O 14 348 RLAWWYSOJDYHDC-BZSNNMDCSA-N OFP 2806 C17H35N5O6 405.496 250 -1.23 -1.27 55779-06-1 192.54 2 astromicin -micin " -INDIGO-08151712112D 30 31 0 0 0 0 0 0 0 0999 V2000 -0.7145 -4.0370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.2120 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1434 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -5.2735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -2.7985 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0020 -2.7985 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8578 -4.4485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -1.9735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7124 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.9735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8599 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.5620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7124 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4289 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1414 -1.5620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1414 -3.2120 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1414 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1414 -4.0370 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8578 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8558 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -4.4485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.1485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -3.6235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 4 1 1 6 0 0 0 4 7 1 0 0 0 0 8 4 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 1 0 0 0 11 7 1 0 0 0 0 8 12 1 6 0 0 0 13 8 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 1 0 0 0 16 11 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 1 0 0 0 16 18 1 6 0 0 0 19 17 1 6 0 0 0 19 20 1 0 0 0 0 21 19 1 0 0 0 0 19 29 1 1 0 0 0 22 20 1 1 0 0 0 21 23 1 6 0 0 0 21 24 1 0 0 0 0 25 22 1 0 0 0 0 22 26 1 0 0 0 0 22 30 1 6 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 6 0 0 0 M END " f 0 16 1 0 0 1 6 NA 11 6 InChI=1S/C17H35N5O6/c1-7(19)9-5-4-8(20)17(27-9)28-15-11(21)13(24)16(26-3)12(14(15)25)22(2)10(23)6-18/h7-9,11-17,24-25H,4-6,18-21H2,1-3H3/t7-,8+,9-,11-,12-,13-,14+,15+,16+,17+/m0/s1 CO[C@H]1[C@@H](O)[C@H](N)[C@@H](O[C@H]2O[C@@H](CC[C@H]2N)[C@H](C)N)[C@H](O)[C@@H]1N(C)C(=O)CN 10 BIDUPMYXGFNAEJ-APGVDKLISA-N 2807 C21H27NO3S2 405.57 1639 3.66 -3.95 42024-98-6 49.77 0 mazaticol " -INDIGO-08151712112D 27 30 0 0 0 0 0 0 0 0999 V2000 52.3425 50.7160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.6276 51.1278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.6276 51.9533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 50.9065 52.3547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.9065 53.1722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.3227 53.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.3514 52.5883 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 49.5054 51.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.3227 51.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.9215 52.3547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.9215 53.1722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.5054 53.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.7905 54.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.5054 54.5795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.4739 52.5883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.9127 50.7160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 53.0575 50.3022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 53.0637 51.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.3319 51.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.1637 51.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.4012 51.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.7191 50.6116 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 52.3425 49.8905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.6891 49.3845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.9554 48.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.7871 48.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.0267 49.3845 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 23 1 0 0 0 0 2 3 1 0 0 0 0 2 16 2 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 6 5 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 7 15 1 0 0 0 0 8 7 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 12 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 22 21 1 0 0 0 0 23 24 2 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 27 26 1 0 0 0 0 M END " t 8 12 1 0 0 1 5 NA 4 1 InChI=1S/C21H27NO3S2/c1-20(2)9-8-14-12-15(13-16(20)22(14)3)25-19(23)21(24,17-6-4-10-26-17)18-7-5-11-27-18/h4-7,10-11,14-16,24H,8-9,12-13H2,1-3H3 CN1C2CCC(C)(C)C1CC(C2)OC(=O)C(O)(C1=CC=CS1)C1=CC=CS1 22 AMHPTVWBZSYFSS-UHFFFAOYSA-N 2809 C26H28ClNO 405.97 2709 6.53 -6 89778-26-7 12.47 1 toremifene 2 -mifene " -INDIGO-08151712112D 29 31 0 0 0 0 0 0 0 0999 V2000 -2.7107 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4252 0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4252 -0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7107 -0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9962 -0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9962 0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7107 -1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9962 -2.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4252 -2.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9962 -2.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2818 -1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7107 -3.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7107 -4.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9962 -4.6259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2818 -4.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2818 -3.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5673 -2.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1472 -1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1472 -0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5673 -0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2818 -0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8617 -0.5009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5761 -0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2906 -0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0051 -0.9134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7196 -0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0051 -1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1397 -1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8541 -2.1509 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 10 12 2 0 0 0 0 10 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 11 17 2 0 0 0 0 11 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 9 28 1 0 0 0 0 28 29 1 0 0 0 0 M END " A first generation selective estrogen receptor modulator (SERM). Like TAMOXIFEN, it is an estrogen agonist for bone tissue and cholesterol metabolism but is antagonistic on mammary and uterine tissue. f 18 6 2 0 1 0 9 NA 2 0 InChI=1S/C26H28ClNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3/b26-25- CN(C)CCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1 19 2 XFCLJVABOIYOMF-QPLCGJKRSA-N OFP 2810 C26H28ClNO 405.97 700 7.15 -5.99 911-45-5 12.47 1 clomifene 8 -mifene " -INDIGO-08151712112D 29 31 0 0 0 0 0 0 0 0999 V2000 -4.6259 1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3404 0.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3404 0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6259 -0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9114 0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9114 0.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6259 -1.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9114 -1.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3404 -1.5911 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9114 -2.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1970 -1.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4825 -1.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7680 -1.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7680 -0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4825 0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1969 -0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6259 -2.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6259 -3.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9114 -4.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1970 -3.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1970 -2.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0535 0.0589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3390 -0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3754 0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0899 -0.3536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8044 0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0899 -1.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5188 -0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8044 -1.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 10 17 1 0 0 0 0 10 21 2 0 0 0 0 14 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 7 8 2 3 0 0 0 M END " A triphenyl ethylene stilbene derivative which is an estrogen agonist or antagonist depending on the target tissue. Note that ENCLOMIPHENE and ZUCLOMIPHENE are the (E) and (Z) isomers of Clomiphene respectively. f 18 6 2 0 1 0 9 NA 2 0 InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3 CCN(CC)CCOC1=CC=C(C=C1)C(=C(Cl)C1=CC=CC=C1)C1=CC=CC=C1 19 8 GKIRPKYJQBWNGO-UHFFFAOYSA-N OFP 4942 5157 209810-58-2 darbepoetin alfa 15 -poetin acts exactly like the natural erythropoietin made by the body to stimulate red blood cell production, but it is very slightly different in its structure f NA 1 2811 C20H17F3N2O4 406.361 1178 4.24 -4.07 23779-99-9 91.68 0 floctafenine -fenine " -INDIGO-08151712112D 29 31 0 0 0 0 0 0 0 0999 V2000 -0.7186 -1.4516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4332 -1.0380 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3051 -0.7371 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1065 -1.4516 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7186 -2.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -2.6924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4312 -2.6924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -3.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7064 -2.2767 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4312 -3.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7064 -3.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7186 -3.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4189 -2.6924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7064 -4.7644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4189 -3.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4209 -5.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4353 -5.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1273 -4.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7207 -6.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1580 -6.4003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 -5.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0061 -5.9990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7207 -7.2377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8644 -5.9765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7166 -6.4003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4312 -5.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1519 -6.3859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4312 -5.1616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8664 -5.9744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 11 15 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 19 22 1 0 0 0 0 19 23 2 0 0 0 0 20 24 2 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 26 25 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 M END " t 15 4 1 0 3 1 8 NA 6 3 InChI=1S/C20H17F3N2O4/c21-20(22,23)15-6-3-5-13-17(8-9-24-18(13)15)25-16-7-2-1-4-14(16)19(28)29-11-12(27)10-26/h1-9,12,26-27H,10-11H2,(H,24,25) OCC(O)COC(=O)C1=C(NC2=CC=NC3=C(C=CC=C23)C(F)(F)F)C=CC=C1 19 APQPGQGAWABJLN-UHFFFAOYSA-N 2812 C19H22N2O6S 406.45 2077 1.96 -3.67 983-85-7 102.01 0 penamecillin -cillin " -INDIGO-08151712112D 29 31 0 0 0 0 0 0 0 0999 V2000 1.4760 -2.9663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1905 -2.5549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4760 -3.7913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7615 -2.5549 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9049 -2.9663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6530 -2.5549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7615 -1.7298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6194 -2.5549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6530 -1.7298 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4780 -2.5549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0532 -1.3163 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3338 -2.9663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4780 -1.7298 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0615 -3.1383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0483 -2.5549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3338 -3.7913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1925 -1.3163 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9070 -1.7298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9070 -2.5549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6214 -1.3163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6214 -2.9663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3338 -2.5549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6214 -3.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0503 -2.9663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3338 -4.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0503 -3.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6530 -0.9048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9751 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5865 -1.7298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 5 1 0 0 0 0 4 1 1 6 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 9 6 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 13 9 1 0 0 0 0 9 27 1 6 0 0 0 13 10 1 0 0 0 0 10 14 2 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 1 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 M END " f 6 9 4 0 0 4 8 NA 8 1 InChI=1S/C19H22N2O6S/c1-11(22)26-10-27-18(25)15-19(2,3)28-17-14(16(24)21(15)17)20-13(23)9-12-7-5-4-6-8-12/h4-8,14-15,17H,9-10H2,1-3H3,(H,20,23)/t14-,15+,17-/m1/s1 CC(=O)OCOC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](NC(=O)CC1=CC=CC=C1)C2=O 21 NLOOMWLTUVBWAW-HLLBOEOZSA-N 2813 C24H26N2O4 406.482 522 4.04 -4.96 72956-09-3 75.74 0 carvedilol 268 -dilol " -INDIGO-08151712112D 30 33 0 0 0 0 0 0 0 0999 V2000 1.4309 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -4.8620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2888 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2888 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -4.8620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2847 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2847 -5.6870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0012 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2847 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9991 -6.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0012 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 13 15 1 0 0 0 0 13 18 2 0 0 0 0 14 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 28 2 0 0 0 0 26 29 1 0 0 0 0 27 30 2 0 0 0 0 28 30 1 0 0 0 0 M END " A carbazole and propanol derivative that acts as a non-cardioselective beta blocker and vasodilator. It has blocking activity for ALPHA 1 ADRENERGIC RECEPTORS and, at higher doses, may function as a blocker of CALCIUM CHANNELS; it also has antioxidant properties. Carvedilol is used in the treatment of HYPERTENSION; ANGINA PECTORIS; and HEART FAILURE. It can also reduce the risk of death following MYOCARDIAL INFARCTION. t 18 6 0 0 0 0 10 NA 6 3 InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3 COC1=C(OCCNCC(O)COC2=CC=CC3=C2C2=CC=CC=C2N3)C=CC=C1 21 129 OGHNVEJMJSYVRP-UHFFFAOYSA-N OFP 2815 C20H26N2O5S 406.5 101 2.53 -3.57 74258-86-9 103.78 0 alacepril -pril " -INDIGO-08151712112D 28 29 0 0 0 0 0 0 0 0999 V2000 -1.0359 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7503 -1.5620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3214 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0359 -2.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4709 -1.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7503 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3828 -3.3041 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7196 -3.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1854 -1.5497 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3316 -2.8906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6489 -4.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4821 -4.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9080 -1.9489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0461 -3.3041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3316 -2.0656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6204 -1.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9080 -2.7739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 -2.8906 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4750 -3.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 -2.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1894 -2.8906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 -1.6541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0461 -1.6541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1894 -2.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9059 -3.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9059 -1.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6204 -2.8906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6204 -2.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 1 0 0 0 7 4 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 6 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 11 12 1 0 0 0 0 13 16 1 0 0 0 0 13 17 2 0 0 0 0 18 14 1 6 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 M END " It is an angiotensin-converting enzyme (ACE) inhibitor with antihypertensive activity. It used for the treatment of essential or renovascular hypertension (usually administered with other drugs, particularly thiazide diuretics). f 6 10 4 0 0 4 9 NA 7 2 InChI=1S/C20H26N2O5S/c1-13(12-28-14(2)23)19(25)22-10-6-9-17(22)18(24)21-16(20(26)27)11-15-7-4-3-5-8-15/h3-5,7-8,13,16-17H,6,9-12H2,1-2H3,(H,21,24)(H,26,27)/t13-,16+,17+/m1/s1 C[C@H](CSC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O 16 FHHHOYXPRDYHEZ-COXVUDFISA-N OFP 2963 C27H30Cl2O6 521.43 1832 4.12 -4.68 83919-23-7 93.81 1 mometasone furoate 59 -metasone " -INDIGO-08151712112D 37 41 0 0 0 0 0 0 0 0999 V2000 -0.3563 -4.0484 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -3.2231 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3563 -3.6388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0689 -3.6388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3563 -2.3897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0689 -3.2231 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3563 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 -2.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7815 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -1.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -2.3897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4941 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -4.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7815 -4.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -1.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -1.9740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4941 -2.3897 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4962 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -1.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2677 -2.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 -4.8818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 -2.8136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -4.0484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0671 -0.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0671 0.0887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3526 -1.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7345 0.5737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4796 1.3582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6545 1.3582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3996 0.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4970 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2102 -1.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9251 -1.5639 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 26 1 1 0 0 0 4 8 1 1 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 1 0 0 0 5 12 1 0 0 0 0 13 6 1 0 0 0 0 6 14 1 0 0 0 0 6 27 1 6 0 0 0 7 15 1 0 0 0 0 9 15 1 0 0 0 0 9 16 2 0 0 0 0 10 17 2 0 0 0 0 13 12 1 0 0 0 0 13 18 1 1 0 0 0 13 19 1 0 0 0 0 20 14 1 0 0 0 0 16 21 1 0 0 0 0 17 21 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 6 0 0 0 19 23 1 1 0 0 0 20 24 1 6 0 0 0 21 25 2 0 0 0 0 22 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 29 31 1 0 0 0 0 29 34 2 0 0 0 0 23 35 2 0 0 0 0 23 36 1 0 0 0 0 36 37 1 0 0 0 0 M END " A pregnadienediol derivative ANTI-ALLERGIC AGENT and ANTI-INFLAMMATORY AGENT that is used in the management of ASTHMA and ALLERGIC RHINITIS. It is also used as a topical treatment for skin disorders. f 4 16 7 0 2 3 5 NA 6 1 InChI=1S/C27H30Cl2O6/c1-15-11-19-18-7-6-16-12-17(30)8-9-24(16,2)26(18,29)21(31)13-25(19,3)27(15,22(32)14-28)35-23(33)20-5-4-10-34-20/h4-5,8-10,12,15,18-19,21,31H,6-7,11,13-14H2,1-3H3/t15-,18+,19+,21+,24+,25+,26+,27+/m1/s1 C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)C1=CC=CO1)C(=O)CCl 29 54 WOFMFGQZHJDGCX-ZULDAHANSA-N OFP 2816 C18H34N2O6S 406.54 1582 1.28 -1.14 154-21-2 122.49 0 lincomycin 4 -mycin " -INDIGO-08151712112D 29 30 0 0 0 0 0 0 0 0999 V2000 1.2623 -2.1400 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5483 -2.5533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2623 -1.1478 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9764 -2.5533 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1657 -2.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9764 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5483 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9764 -3.3778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6904 -2.1400 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1657 -1.3155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8797 -2.5533 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6904 -3.7890 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6904 -1.3155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4065 -2.5533 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1457 -3.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5324 -2.0480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6904 -4.6136 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4065 -3.3778 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1205 -2.1400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9764 -3.3246 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5324 -1.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2157 -2.5533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4044 -5.0268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1205 -3.7890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6924 -3.7359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4065 -3.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1205 -3.7359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5483 -1.7288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9764 -1.7288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 6 0 0 0 1 3 1 0 0 0 0 4 1 1 6 0 0 0 1 28 1 1 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 6 0 0 0 4 8 1 0 0 0 0 9 4 1 0 0 0 0 4 29 1 1 0 0 0 5 10 2 0 0 0 0 12 8 1 0 0 0 0 9 13 1 6 0 0 0 14 9 1 0 0 0 0 11 5 1 6 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 1 0 0 0 18 12 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 6 0 0 0 20 15 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 1 0 0 0 20 22 1 0 0 0 0 20 25 1 1 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 M END " An antibiotic produced by Streptomyces lincolnensis var. lincolnensis. It has been used in the treatment of staphylococcal, streptococcal, and Bacteroides fragilis infections. f 0 17 1 0 0 1 7 NA 8 5 InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10-,11+,12-,13+,14-,15-,16-,18-/m1/s1 CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@@H](C)O)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O 10 3 OJMMVQQUTAEWLP-KIDUDLJLSA-N OFP 2817 C27H34O3 406.566 1882 5.93 -5.95 62-90-8 43.37 1 nandrolone phenpropionate -andr- " -INDIGO-08151712112D 34 38 0 0 0 0 0 0 0 0999 V2000 -0.3604 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3604 -3.2149 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3604 -4.0483 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3522 -2.7992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0751 -2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0751 -4.4640 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0648 -4.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0648 -3.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 -3.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 -4.0483 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0751 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5003 -4.4640 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7877 -5.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5003 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2129 -4.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2129 -5.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9255 -4.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2108 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9255 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2108 -2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9275 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6401 -5.7070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9275 -3.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6401 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6401 -2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0751 -3.6388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 -4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3604 -4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5003 -3.6388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 33 1 6 0 0 0 4 8 1 1 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 31 1 1 0 0 0 7 9 1 0 0 0 0 8 13 1 0 0 0 0 11 10 1 0 0 0 0 14 11 1 0 0 0 0 11 32 1 6 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 34 1 1 0 0 0 15 18 1 0 0 0 0 16 20 1 0 0 0 0 18 21 2 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 27 2 0 0 0 0 25 28 1 0 0 0 0 26 29 2 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 M END " f 6 17 4 0 0 2 5 NA 3 0 InChI=1S/C27H34O3/c1-27-16-15-22-21-11-9-20(28)17-19(21)8-10-23(22)24(27)12-13-25(27)30-26(29)14-7-18-5-3-2-4-6-18/h2-6,17,21-25H,7-16H2,1H3/t21-,22+,23+,24-,25-,27-/m0/s1 C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@H]2OC(=O)CCC1=CC=CC=C1 29 UBWXUGDQUBIEIZ-QNTYDACNSA-N OFM 2818 C13H6Cl6O2 406.89 1364 7.03 -5.97 70-30-4 40.46 1 hexachlorophene " -INDIGO-08151712112D 21 22 0 0 0 0 0 0 0 0999 V2000 -0.3685 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0829 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0829 -2.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7953 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0829 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0829 -3.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7974 -1.9693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7953 -0.7370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5118 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3685 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7953 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3685 -3.6193 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7974 -3.6193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7974 -1.1443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5118 -2.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2263 -1.5620 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5118 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7953 -4.0369 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7974 -4.4443 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5118 -3.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2263 -1.9693 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 2 0 0 0 0 9 16 1 0 0 0 0 9 17 2 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 2 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 M END " A chlorinated bisphenol antiseptic with a bacteriostatic action against Gram-positive organisms, but much less effective against Gram-negative organisms. It is mainly used in soaps and creams and is an ingredient of various preparations used for skin disorders. (From Martindale, The Extra Pharmacopoeia, 30th ed, p797) f 12 1 0 0 6 0 2 NA 2 2 InChI=1S/C13H6Cl6O2/c14-6-2-8(16)12(20)4(10(6)18)1-5-11(19)7(15)3-9(17)13(5)21/h2-3,20-21H,1H2 OC1=C(Cl)C=C(Cl)C(Cl)=C1CC1=C(Cl)C(Cl)=CC(Cl)=C1O 12 ACGUYXCXAPNIKK-UHFFFAOYSA-N OFP 2819 C16H15F6N5O 407.32 2448 0.69 -4.08 486460-32-6 77.04 0 sitagliptin 19 -gliptin " -INDIGO-08151712112D 28 30 0 0 0 0 0 0 0 0999 V2000 4.2842 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0003 -4.0346 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6975 -5.1598 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8729 -5.1598 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5701 -4.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -4.0346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5701 -3.2101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4301 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8582 -2.7968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4301 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -4.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -3.2101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4281 -2.7968 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1421 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4281 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8561 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5701 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8561 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5701 -4.0346 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2862 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5701 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2862 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5701 -0.7365 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.0003 -1.5610 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 17 15 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 1 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 2 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 M END " A pyrazine-derived DIPEPTIDYL-PEPTIDASE IV INHIBITOR and HYPOGLYCEMIC AGENT that increases the levels of the INCRETIN hormones GLUCAGON-LIKE PEPTIDE-1 (GLP-1) and glucose-dependent insulinotropic polypeptide (GIP). It is used in the treatment of TYPE 2 DIABETES. f 8 7 1 0 6 1 5 NA 6 1 InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1 N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC1=C(F)C=C(F)C(F)=C1 17 12 MFFMDFFZMYYVKS-SECBINFHSA-N ONP 2862 C14H18Cl2N2O6S 413.27 2625 -0.98 -3.07 2393-92-2 135.79 0 thiamphenicol glycinate -mycin " -INDIGO-08151712112D 25 25 0 0 0 0 0 0 0 0999 V2000 0.3585 -1.9747 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3564 -1.5629 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3585 -3.4741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -3.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7883 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7883 -3.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -4.7114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -3.8858 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7883 -2.6486 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9330 -1.5629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -3.2140 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9330 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6298 -3.9289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8043 -3.9289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 1 0 0 0 1 4 1 0 0 0 0 2 5 1 1 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 2 0 0 0 0 14 20 2 0 0 0 0 15 20 1 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 2 0 0 0 0 M END " f 6 6 2 0 2 2 9 NA 8 3 InChI=1S/C14H18Cl2N2O6S/c1-25(22,23)9-4-2-8(3-5-9)12(20)10(7-24-11(19)6-17)18-14(21)13(15)16/h2-5,10,12-13,20H,6-7,17H2,1H3,(H,18,21)/t10-,12-/m1/s1 CS(=O)(=O)C1=CC=C(C=C1)[C@@H](O)[C@@H](COC(=O)CN)NC(=O)C(Cl)Cl 12 AMGKHLVPQHMHGQ-ZYHUDNBSSA-N 2820 C21H24F3N3S 407.5 2740 4.89 -4.67 117-89-5 9.72 0 trifluoperazine 23 " -INDIGO-08151712112D 28 31 0 0 0 0 0 0 0 0999 V2000 5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 0.3020 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 -1.1270 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 9 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 5 27 1 0 0 0 0 27 28 1 0 0 0 0 2 28 1 0 0 0 0 M END " A phenothiazine with actions similar to CHLORPROMAZINE. It is used as an antipsychotic and an antiemetic. f 12 9 0 0 3 0 5 NA 3 0 InChI=1S/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3 CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1 20 10 ZEWQUBUPAILYHI-UHFFFAOYSA-N OFP 2821 C22H34ClN3O2 407.98 368 3.57 -4.3 116078-65-0 66.64 0 bidisomide -isomide " -INDIGO-08151712112D 28 29 0 0 0 0 0 0 0 0999 V2000 0.7124 -2.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0061 -2.8537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -2.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0061 -3.6787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -2.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -1.1914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -2.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7083 -4.0902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -2.0164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -1.6029 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -4.0779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4207 -3.6787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7083 -4.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -2.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 -4.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4207 -5.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -2.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -3.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 -4.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 15 21 2 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 20 27 2 0 0 0 0 22 28 1 0 0 0 0 23 28 1 0 0 0 0 M END " t 6 14 2 0 1 2 9 NA 5 1 InChI=1S/C22H34ClN3O2/c1-17(2)26(18(3)27)16-12-22(21(24)28,19-9-5-6-10-20(19)23)11-15-25-13-7-4-8-14-25/h5-6,9-10,17H,4,7-8,11-16H2,1-3H3,(H2,24,28) CC(C)N(CCC(CCN1CCCCC1)(C(N)=O)C1=C(Cl)C=CC=C1)C(C)=O 13 GTEPPJFJSNSNIH-UHFFFAOYSA-N 2822 C22H16O8 408.362 1091 3.15 -3.78 548-00-5 119.36 0 ethyl biscoumacetate -arol " -INDIGO-08151712112D 30 33 0 0 0 0 0 0 0 0999 V2000 -0.3665 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3665 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0832 -2.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0812 -2.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3481 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0812 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7959 -2.3795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0832 -3.6265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7959 -1.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0812 -3.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0628 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7959 -1.5542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5085 -2.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3686 -4.0381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7959 -4.0422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7959 -1.1467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5085 -2.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3665 -3.6306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7959 -3.6347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7774 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5085 -3.6265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2211 -2.3795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5085 -3.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2211 -1.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2211 -4.0422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9337 -2.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2211 -3.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9337 -2.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9337 -3.6265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9337 -3.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 2 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 2 0 0 0 0 15 21 1 0 0 0 0 17 23 1 0 0 0 0 17 24 2 0 0 0 0 19 23 1 0 0 0 0 21 25 2 0 0 0 0 22 26 1 0 0 0 0 23 27 2 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 26 29 2 0 0 0 0 27 30 1 0 0 0 0 28 30 2 0 0 0 0 M END " A coumarin that is used as an anticoagulant. It has actions similar to those of WARFARIN. (From Martindale, The Extra Pharmacopoeia, 30th ed, p226) f 12 3 7 0 0 3 5 NA 8 2 InChI=1S/C22H16O8/c1-2-28-20(25)15(16-18(23)11-7-3-5-9-13(11)29-21(16)26)17-19(24)12-8-4-6-10-14(12)30-22(17)27/h3-10,15,23-24H,2H2,1H3 CCOC(=O)C(C1=C(O)C2=CC=CC=C2OC1=O)C1=C(O)C2=CC=CC=C2OC1=O 26 JCLHQFUTFHUXNN-UHFFFAOYSA-N 2825 C20H28N2O5S 408.51 2562 2.17 -4.79 106133-20-4 99.88 0 tamsulosin 92 -azosin " -INDIGO-08151712112D 28 29 0 0 0 0 0 0 0 0999 V2000 -2.8578 -1.4514 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -1.0379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2713 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6828 -1.4514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -2.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -2.2764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -3.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -3.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0011 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -3.5129 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -3.9264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -3.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -3.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -3.5129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8598 -3.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -3.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8598 -4.7514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -2.6879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2887 -3.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -5.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -2.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2887 -4.7514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0011 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 14 13 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 1 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 2 0 0 0 0 23 26 1 0 0 0 0 24 27 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 M END " A sulfonamide derivative and adrenergic alpha-1 receptor antagonist that is used to relieve symptoms of urinary obstruction caused by BENIGN PROSTATIC HYPERPLASIA. f 12 8 0 0 0 0 11 NA 7 2 InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/t15-/m1/s1 CCOC1=C(OCCN[C@H](C)CC2=CC(=C(OC)C=C2)S(N)(=O)=O)C=CC=C1 14 92 DRHKJLXJIQTDTD-OAHLLOKOSA-N OFP 2826 C19H24N2O4S2 408.53 1989 2.84 -3.73 167305-00-2 86.71 0 omapatrilat -patrilat " -INDIGO-08151712112D 28 30 0 0 0 0 0 0 0 0999 V2000 3.2160 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -1.9734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4995 -2.3869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9284 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4995 -3.2119 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7851 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9284 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2129 -3.9735 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -2.3869 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3838 -3.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3583 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.1484 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5036 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5036 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9325 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9325 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7820 -3.9857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 1 1 6 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 7 5 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 28 1 1 0 0 0 8 12 2 0 0 0 0 13 8 1 0 0 0 0 9 10 1 0 0 0 0 11 14 1 0 0 0 0 13 15 1 6 0 0 0 13 16 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 18 17 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 18 21 1 6 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 M END " f 6 10 3 0 0 3 5 NA 6 2 InChI=1S/C19H24N2O4S2/c22-17(15(26)11-12-5-2-1-3-6-12)20-13-9-10-27-16-8-4-7-14(19(24)25)21(16)18(13)23/h1-3,5-6,13-16,26H,4,7-11H2,(H,20,22)(H,24,25)/t13-,14-,15-,16-/m0/s1 OC(=O)[C@@H]1CCC[C@@H]2SCC[C@H](NC(=O)[C@@H](S)CC3=CC=CC=C3)C(=O)N12 20 LVRLSYPNFFBYCZ-VGWMRTNUSA-N 4944 5159 102786-61-8 eptacog alfa (activated) Eptacog alfa (activated) is recombinant coagulation factor VIIa (rFVIIa) with a molecular mass of approximately 50,000 Daltons produced in baby hamster kidney cells (BHK Cells) by recombinant DNA technology f NA 2827 C24H40O5 408.579 3096 2.43 -3.74 81-25-4 97.99 0 cholic acid 2 " -INDIGO-08151712112D 34 37 0 0 0 0 0 0 0 0999 V2000 -0.0102 -5.1731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7247 -4.7617 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7247 -3.9305 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4371 -5.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0123 -3.5150 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4371 -3.5150 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1495 -4.7617 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0123 -2.6838 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4146 -3.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1495 -3.9305 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4371 -2.6838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8619 -5.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0123 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7022 -2.2662 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7247 -2.2662 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4146 -2.6838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1495 -3.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8619 -3.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -4.7617 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4146 -1.8547 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7247 -1.4412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -3.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -5.1731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1290 -2.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4146 -1.0297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 -1.8670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5641 -2.2785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -1.8793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5641 -3.1035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7247 -3.1055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4371 -4.3400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0123 -4.3400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1495 -5.5867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7022 -1.4412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 3 30 1 1 0 0 0 7 4 1 0 0 0 0 8 5 1 0 0 0 0 5 9 1 0 0 0 0 5 32 1 6 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 31 1 6 0 0 0 10 7 1 0 0 0 0 7 12 1 0 0 0 0 7 33 1 1 0 0 0 8 13 1 1 0 0 0 8 14 1 0 0 0 0 15 8 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 1 0 0 0 10 18 1 0 0 0 0 15 11 1 0 0 0 0 19 12 1 0 0 0 0 14 16 1 0 0 0 0 14 20 1 1 0 0 0 14 34 1 6 0 0 0 15 21 1 6 0 0 0 18 22 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 6 0 0 0 20 24 1 0 0 0 0 20 25 1 6 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 M END " A major primary bile acid produced in the liver and usually conjugated with glycine or taurine. It facilitates fat absorption and cholesterol excretion. f 0 23 1 0 0 1 4 NA 5 4 InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C 20 1 BHQCQFFYRZLCQQ-OELDTZBJSA-N OFP 2837 C24H31N3OS 409.59 443 4.5 -4.6 653-03-2 26.79 0 butaperazine " -INDIGO-08151712112D 29 32 0 0 0 0 0 0 0 0999 V2000 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 21 27 1 0 0 0 0 17 28 1 0 0 0 0 9 28 1 0 0 0 0 28 29 2 0 0 0 0 6 29 1 0 0 0 0 M END " f 12 11 1 0 0 1 7 NA 4 0 InChI=1S/C24H31N3OS/c1-3-7-22(28)19-10-11-24-21(18-19)27(20-8-4-5-9-23(20)29-24)13-6-12-26-16-14-25(2)15-17-26/h4-5,8-11,18H,3,6-7,12-17H2,1-2H3 CCCC(=O)C1=CC=C2SC3=CC=CC=C3N(CCCN3CCN(C)CC3)C2=C1 21 DVLBYTMYSMAKHP-UHFFFAOYSA-N 2828 C27H36O3 408.582 2345 6.23 -5.37 3000-39-3 35.53 1 quingestanol acetate -gest- " -INDIGO-08151712112D 34 38 0 0 0 0 0 0 0 0999 V2000 2.8074 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8074 -2.7992 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2347 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 -2.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0948 -3.2149 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5201 -3.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2347 -2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0948 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0948 -4.0484 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3822 -2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5201 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3822 -4.4641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6696 -3.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6696 -4.0484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3822 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0451 -4.4641 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6696 -5.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0451 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7577 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7577 -5.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4703 -4.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4703 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1849 -5.7070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8996 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1371 -4.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5835 -5.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9685 -4.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2368 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3822 -3.6388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6696 -4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0948 -4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0451 -3.6388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 1 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 6 0 0 0 7 3 1 0 0 0 0 3 8 1 0 0 0 0 6 9 3 0 0 0 0 7 10 1 1 0 0 0 11 7 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 11 13 1 0 0 0 0 14 11 1 0 0 0 0 11 33 1 6 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 31 1 1 0 0 0 16 15 1 0 0 0 0 16 18 1 0 0 0 0 16 32 1 6 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 34 1 1 0 0 0 19 20 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 30 1 0 0 0 0 M END " f 0 20 5 2 0 1 4 NA 3 0 InChI=1S/C27H36O3/c1-4-27(30-18(2)28)16-14-25-24-11-9-19-17-21(29-20-7-5-6-8-20)10-12-22(19)23(24)13-15-26(25,27)3/h1,9,17,20,22-25H,5-8,10-16H2,2-3H3/t22-,23+,24+,25-,26-,27-/m0/s1 CC(=O)O[C@]1(CC[C@H]2[C@@H]3CC=C4C=C(CC[C@@H]4[C@H]3CC[C@]12C)OC1CCCC1)C#C 27 FLGJKPPXEKYCBY-AKCFYGDASA-N 2829 C21H46NO4P 407.576 1810 -2.38 -6.32 58066-85-6 58.59 0 miltefosine 1 -fosine " -INDIGO-08151712112D 27 26 0 0 0 0 0 0 0 0999 V2000 -3.5746 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2895 -1.5630 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.8597 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0044 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7033 -0.8460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8778 -0.8460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1448 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7193 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4343 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1492 -1.5630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8661 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1492 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8661 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1448 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8597 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5746 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2895 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0065 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7214 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4363 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1512 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8661 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 M CHG 2 6 -1 12 1 M END " hexadecyl phosphocholine derivative of cisplatin; did not substantially activate HIV long terminal repeat; less toxic than cisplatin f 0 21 0 0 0 0 20 NA 5 0 InChI=1S/C21H46NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-27(23,24)26-21-19-22(2,3)4/h5-21H2,1-4H3 CCCCCCCCCCCCCCCCOP([O-])(=O)OCC[N+](C)(C)C 3 1 PQLXHQMOHUQAKB-UHFFFAOYSA-N OFP 2830 C20H25ClN2O5 408.88 4099 3.43 -4.74 103129-82-4 99.88 0 levamlodipine -dipine " -INDIGO-08151712112D 28 29 0 0 0 0 0 0 0 0999 V2000 1.4473 -4.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1618 -3.6193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4473 -4.8558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8762 -4.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -2.3869 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7185 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5906 -3.6193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7185 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7185 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7185 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4412 -4.8476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1474 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -3.2119 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1536 -4.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1536 -1.1361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8762 -4.8353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5906 -4.4238 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 6 4 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 6 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 13 18 1 0 0 0 0 13 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 16 23 2 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 22 26 2 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 M END " used to treat angina and hypertension f 6 8 6 0 1 2 10 NA 7 2 InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3/t17-/m0/s1 CCOC(=O)C1=C(COCCN)NC(C)=C([C@@H]1C1=C(Cl)C=CC=C1)C(=O)OC 16 HTIQEAQVCYTUBX-KRWDZBQOSA-N OFP 2831 C20H25ClN2O5 408.88 183 3.43 -4.74 88150-42-9 99.88 0 amlodipine 697 -dipine " -INDIGO-08151712112D 29 30 0 0 0 0 0 0 0 0999 V2000 -1.0607 -0.9134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7752 -1.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7752 -2.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0607 -2.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3462 -2.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3462 -1.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0607 -3.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7752 -4.2093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7752 -5.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0607 -5.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3462 -5.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3462 -4.2093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4897 -0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4897 -2.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4897 -3.3884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2041 -2.1509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9186 -2.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3682 -0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 -1.3259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7972 -0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5116 -1.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2261 -0.9134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3682 -2.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 -2.1509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3682 -3.3884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7972 -2.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5116 -2.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3682 -3.7968 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3462 -2.9759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 5 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 12 28 1 0 0 0 0 4 29 1 0 0 0 0 M END " A long-acting dihydropyridine calcium channel blocker. It is effective in the treatment of ANGINA PECTORIS and HYPERTENSION. t 6 8 6 0 1 2 10 NA 7 2 InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3 CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=C(Cl)C=CC=C1)C(=O)OC 16 289 HTIQEAQVCYTUBX-UHFFFAOYSA-N OFP 2834 C22H23F4NO2 409.425 2741 4.02 -4.36 749-13-3 40.54 0 trifluperidol -peridol " -INDIGO-08151712112D 29 31 0 0 0 0 0 0 0 0999 V2000 -1.7871 -4.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.3869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6449 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3593 -3.6234 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.0564 -2.4954 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2314 -2.4954 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9325 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9325 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6449 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6449 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3593 -0.7370 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 15 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 M END " A butyrophenone with general properties similar to those of HALOPERIDOL. It is used in the treatment of PSYCHOSES including MANIA and SCHIZOPHRENIA. (From Martindale, The Extra Pharmacopoeia, 30th ed, p621) f 12 9 1 0 4 1 7 NA 3 1 InChI=1S/C22H23F4NO2/c23-19-8-6-16(7-9-19)20(28)5-2-12-27-13-10-21(29,11-14-27)17-3-1-4-18(15-17)22(24,25)26/h1,3-4,6-9,15,29H,2,5,10-14H2 OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC(=CC=C1)C(F)(F)F 17 GPMXUUPHFNMNDH-UHFFFAOYSA-N 2835 C24H21F2NO3 409.433 1125 3.96 -4.68 163222-33-1 60.77 0 ezetimibe 92 -imibe " -INDIGO-08151712112D 30 33 0 0 0 0 0 0 0 0999 V2000 -0.0553 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7697 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6592 -3.2120 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4842 -3.6234 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6592 -2.3870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4842 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1986 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0676 -3.7933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1986 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9110 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1986 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7677 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9110 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6275 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1986 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9151 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7677 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6275 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9151 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6275 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3420 -1.9734 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6275 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1986 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3420 -0.7370 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 2 1 0 0 0 0 3 1 1 6 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 6 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 1 0 0 0 6 9 1 0 0 0 0 6 11 2 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 2 0 0 0 0 17 23 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 2 0 0 0 0 21 26 2 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 24 28 2 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 28 30 1 0 0 0 0 M END " An azetidine derivative and ANTICHOLESTEREMIC AGENT that inhibits intestinal STEROL absorption. It is used to reduce total CHOLESTEROL; LDL CHOLESTEROL, and APOLIPOPROTEINS B in the treatment of HYPERLIPIDEMIAS. f 18 5 1 0 2 1 6 NA 4 2 InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2/t21-,22+,23-/m1/s1 O[C@@H](CC[C@@H]1[C@H](N(C1=O)C1=CC=C(F)C=C1)C1=CC=C(O)C=C1)C1=CC=C(F)C=C1 23 50 OLNTVTPDXPETLC-XPWALMASSA-N OFP 2836 C23H27N3O4 409.486 3015 3.29 -4.9 78718-25-9 114.5 0 benexate " -INDIGO-08151712112D 30 32 0 0 0 0 0 0 0 0999 V2000 1.7851 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9285 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9285 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3574 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3574 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.7984 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2160 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -2.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -4.0370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3594 -2.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 18 2 0 0 0 0 16 20 2 0 0 0 0 17 20 1 0 0 0 0 19 14 1 1 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 25 23 1 0 0 0 0 25 24 1 0 0 0 0 25 26 1 6 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 M END " f 12 8 3 0 0 3 9 NA 7 3 InChI=1S/C23H27N3O4/c24-23(25)26-14-16-10-12-18(13-11-16)21(27)30-20-9-5-4-8-19(20)22(28)29-15-17-6-2-1-3-7-17/h1-9,16,18H,10-15H2,(H4,24,25,26)/t16-,18- NC(=N)NC[C@H]1CC[C@@H](CC1)C(=O)OC1=C(C=CC=C1)C(=O)OCC1=CC=CC=C1 22 IAXUQWSLRKIRFR-SAABIXHNSA-N 2845 C24H30N2O2S 410.58 2186 4.65 -5.16 3819-00-9 43.78 0 piperacetazine " -INDIGO-08151712112D 29 32 0 0 0 0 0 0 0 0999 V2000 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 22 26 1 0 0 0 0 26 27 1 0 0 0 0 19 27 1 0 0 0 0 15 28 1 0 0 0 0 7 28 1 0 0 0 0 28 29 2 0 0 0 0 4 29 1 0 0 0 0 M END " was MH 1975-91 (see under PHENOTHIAZINE TRANQUILIZERS 1975-90) f 12 11 1 0 0 1 7 NA 4 1 InChI=1S/C24H30N2O2S/c1-18(28)20-7-8-24-22(17-20)26(21-5-2-3-6-23(21)29-24)13-4-12-25-14-9-19(10-15-25)11-16-27/h2-3,5-8,17,19,27H,4,9-16H2,1H3 CC(=O)C1=CC=C2SC3=CC=CC=C3N(CCCN3CCC(CCO)CC3)C2=C1 21 BTFMCMVEUCGQDX-UHFFFAOYSA-N OFM 2838 C19H18ClF2N3O3 409.82 2449 0.589999973773956 -3.87 127254-12-0 86.87 0 sitafloxacin -floxacin " -INDIGO-08151712112D 28 32 0 0 0 0 0 0 0 0999 V2000 -2.5023 -0.7966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2750 -1.5911 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7808 -2.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5030 -1.8593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2750 -2.9283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4934 -1.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4934 -2.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5030 -2.6907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7884 -3.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0758 -2.6866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7884 -3.9337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0758 -1.8614 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6368 -3.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5030 -4.3473 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0758 -4.3494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3495 -2.6866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6368 -3.9337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0621 -3.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3495 -1.8614 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3495 -4.3494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0621 -3.9337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9338 -1.1488 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7652 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3495 -5.1746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7767 -4.3473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2191 -0.7372 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4914 -3.9337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7767 -5.1726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 19 16 1 0 0 0 0 22 19 1 0 0 0 0 19 23 1 1 0 0 0 20 21 1 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 22 26 1 1 0 0 0 25 27 1 0 0 0 0 25 28 2 0 0 0 0 M END " Sitafloxacin hydrate is a fluoroquinolone antibiotic. It is indicated for the treatment of various infections such as respiratory infection, urologic infection, gynecologic infection, otorhinological infections, and dental infection. f 6 9 4 0 3 2 3 NA 6 2 InChI=1S/C19H18ClF2N3O3/c20-14-15-8(17(26)9(18(27)28)5-25(15)12-4-10(12)21)3-11(22)16(14)24-6-13(23)19(7-24)1-2-19/h3,5,10,12-13H,1-2,4,6-7,23H2,(H,27,28)/t10-,12+,13+/m0/s1 N[C@@H]1CN(CC11CC1)C1=C(F)C=C2C(=O)C(=CN([C@@H]3C[C@@H]3F)C2=C1Cl)C(O)=O 23 PNUZDKCDAWUEGK-CYZMBNFOSA-N 2839 C15H14N4O6S2 410.42 562 -1.21 -3.77 97519-39-6 162.92 0 ceftibuten 2 cef- " -INDIGO-08151712112D 28 30 0 0 0 0 0 0 0 0999 V2000 0.7288 -5.2591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3122 -4.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -4.6757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3122 -3.8507 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1372 -3.8507 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8537 -5.0892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5978 -3.4392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 -3.4392 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 -5.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5661 -4.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5978 -2.6142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5661 -3.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -6.3257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5682 -6.3257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6019 -1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3122 -2.2007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1146 -1.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -2.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3808 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7677 -2.0123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8537 -1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2119 -0.7370 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4494 -1.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5682 -2.3338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8537 -1.0952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2375 -1.7503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -3.0257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 5 4 1 0 0 0 0 4 7 1 1 0 0 0 5 8 1 0 0 0 0 5 28 1 6 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 11 16 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 22 25 1 0 0 0 0 22 26 2 0 0 0 0 23 24 1 0 0 0 0 24 27 1 0 0 0 0 M END " A cephalosporin antibacterial agent that is used in the treatment of infections, including urinary-tract and respiratory-tract infections. f 3 4 8 0 0 4 6 NA 10 4 InChI=1S/C15H14N4O6S2/c16-15-17-7(5-27-15)6(1-2-9(20)21)11(22)18-10-12(23)19-8(14(24)25)3-4-26-13(10)19/h1,3,5,10,13H,2,4H2,(H2,16,17)(H,18,22)(H,20,21)(H,24,25)/b6-1-/t10-,13-/m1/s1 NC1=NC(=CS1)C(=C\CC(O)=O)\C(=O)N[C@H]1[C@H]2SCC=C(N2C1=O)C(O)=O 20 1 UNJFKXSSGBWRBZ-BJCIPQKHSA-N OFM 2842 C23H27FN4O2 410.493 2389 2.71 -3.38 106266-06-2 61.94 0 risperidone 266 -peridone " -INDIGO-08151712112D 30 34 0 0 0 0 0 0 0 0999 V2000 -5.3554 -0.7370 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6409 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9244 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6409 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2120 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9244 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2120 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4955 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 -1.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0666 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0666 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3521 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3521 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3624 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3624 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0768 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7913 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5057 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -3.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5057 -4.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -2.3829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -3.6235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7913 -4.8681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -4.8702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -4.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6430 -3.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6430 -4.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3554 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3554 -4.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 23 26 1 0 0 0 0 23 27 1 0 0 0 0 25 26 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 30 1 0 0 0 0 M END " A selective blocker of DOPAMINE D2 RECEPTORS and SEROTONIN 5-HT2 RECEPTORS that acts as an atypical antipsychotic agent. It has been shown to improve both positive and negative symptoms in the treatment of SCHIZOPHRENIA. f 7 12 4 0 1 2 4 NA 6 0 InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3 CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1 25 112 RAPZEAPATHNIPO-UHFFFAOYSA-N OFP 2843 C23H38O6 410.551 1998 2.16 -4.27 70667-26-4 100.9 0 ornoprostil -prostil " -INDIGO-08151712112D 29 29 0 0 0 0 0 0 0 0999 V2000 0.6956 -2.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4117 -3.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0184 -3.3021 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1257 -2.8889 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6711 -2.7968 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2844 -4.0735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8397 -3.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1257 -2.0643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6711 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3524 -3.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1882 -4.7486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1150 -4.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5538 -2.8889 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3851 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1380 -3.0464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2678 -3.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5538 -2.0643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1053 -1.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3851 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9818 -2.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8193 -1.5488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6959 -3.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5394 -1.9477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4099 -2.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2535 -1.5365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9757 -1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6877 -1.5242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9757 -2.7600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4099 -1.9232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 4 2 1 0 0 0 0 3 1 1 1 0 0 0 3 5 1 0 0 0 0 6 3 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 1 0 0 0 5 9 1 6 0 0 0 5 10 1 0 0 0 0 6 11 1 6 0 0 0 6 12 1 0 0 0 0 13 7 1 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 13 16 1 0 0 0 0 13 17 1 1 0 0 0 14 18 1 0 0 0 0 14 19 2 0 0 0 0 16 20 1 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 M END " f 0 18 5 0 0 3 15 NA 6 2 InChI=1S/C23H38O6/c1-4-5-8-16(2)13-18(25)11-12-19-20(22(27)15-21(19)26)14-17(24)9-6-7-10-23(28)29-3/h11-12,16,18-21,25-26H,4-10,13-15H2,1-3H3/b12-11+/t16-,18+,19+,20+,21+/m0/s1 CCCC[C@H](C)C[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CC(=O)CCCCC(=O)OC 9 BBRBUTFBTUFFBU-LHACABTQSA-N 4945 5160 122312-54-3 epoetin beta -poetin A recombinant therapeutic agent that is chemically identical to or similar to the endogenous cytokine human erythropoietin (EPO). Produced primarily by cells of the peritubular capillary endothelium of the kidney in response to hypoxia, circulating EPO binds to EPO receptors on the surface of committed erythroid progenitors in the bone marrow resulting in their replication and maturation into functional erythrocytes. f NA 4921 5138 9074-87-7 glucarpidase 1 -ase a recombinant bacterial enzyme that hydrolyzes the carboxylterminal glutamate residue from folic acid and classical antifolates such as methotrexate, provides an alternate non-renal pathway for methotrexate elimination in patients with renal dysfunction during high-dose methotrexate treatment f NA 1 2854 C23H28N2O5 412.486 3522 2.48 -3.81 131-02-2 73.02 0 reserpiline " -INDIGO-08151712112D 33 37 0 0 0 0 0 0 0 0999 V2000 1.0680 -4.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3539 -4.4764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -5.7122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7820 -4.4764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3601 -4.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7820 -3.6458 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4940 -4.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -3.2305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4940 -3.2305 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2059 -4.4764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -2.3998 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4940 -2.3998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2059 -3.6458 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3580 -1.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7820 -1.9825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9199 -3.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3539 -2.3998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7820 -1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -1.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7799 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7799 -2.3998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4919 -1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4919 -1.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2059 -0.7406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2059 -2.3957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9199 -1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9199 -1.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -1.5753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7820 -2.8213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4940 -4.0550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 6 4 1 0 0 0 0 4 7 2 0 0 0 0 6 8 1 0 0 0 0 9 6 1 0 0 0 0 6 32 1 6 0 0 0 7 10 1 0 0 0 0 11 8 1 0 0 0 0 9 12 1 0 0 0 0 13 9 1 0 0 0 0 9 33 1 6 0 0 0 13 10 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 31 1 1 0 0 0 12 15 1 0 0 0 0 13 16 1 6 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 M END " f 8 12 3 0 0 1 4 NA 7 1 InChI=1S/C23H28N2O5/c1-12-16-10-25-6-5-13-15-8-20(27-2)21(28-3)9-18(15)24-22(13)19(25)7-14(16)17(11-30-12)23(26)29-4/h8-9,11-12,14,16,19,24H,5-7,10H2,1-4H3/t12-,14-,16-,19+/m0/s1 COC(=O)C1=CO[C@@H](C)[C@@H]2CN3CCC4=C(NC5=C4C=C(OC)C(OC)=C5)[C@H]3C[C@H]12 27 FGWJRZQNNZVCHR-BCRCDCHUSA-N 2846 C27H38O3 410.598 1964 6.57 -5.44 3836-23-5 43.37 1 norethindrone enanthate " -INDIGO-08151712112D 34 37 0 0 0 0 0 0 0 0999 V2000 -0.0143 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6983 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0143 -2.7992 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4129 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6983 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6983 -2.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7290 -3.2149 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6983 -3.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1358 -1.5747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4129 -2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7290 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7290 -4.0483 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4416 -2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6983 -4.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8484 -1.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4416 -4.4640 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1542 -3.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5712 -1.5870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1542 -4.0483 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4416 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2859 -1.9986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8668 -4.4640 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1542 -5.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0067 -1.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8668 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5794 -4.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5794 -5.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2920 -4.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2920 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0067 -5.7070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4416 -3.6388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1542 -4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7290 -4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8668 -3.6388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 1 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 6 0 0 0 7 3 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 6 10 3 0 0 0 0 7 11 1 1 0 0 0 12 7 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 33 1 6 0 0 0 13 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 31 1 1 0 0 0 19 17 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 32 1 6 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 22 34 1 1 0 0 0 23 25 1 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 M END " f 0 21 4 2 0 2 7 NA 3 0 InChI=1S/C27H38O3/c1-4-6-7-8-9-25(29)30-27(5-2)17-15-24-23-12-10-19-18-20(28)11-13-21(19)22(23)14-16-26(24,27)3/h2,18,21-24H,4,6-17H2,1,3H3/t21-,22+,23+,24-,26-,27-/m0/s1 CCCCCCC(=O)O[C@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C)C#C 24 APTGJECXMIKIET-WOSSHHRXSA-N OFP 2849 C15H14IN3O3 407.201 1462 2.27 -3.18 127396-36-5 64.43 iomazenil (123I) -azenil " -INDIGO-08151712112D 22 24 0 0 0 0 0 0 0 0999 V2000 1.0713 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7863 -1.5630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -2.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5012 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3605 -1.9727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -0.7374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -1.5589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3605 -2.7982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7903 -1.9727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6453 -3.5602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7903 -2.7982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -1.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1844 -4.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4749 -3.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -3.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -1.9727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9358 -4.2444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -4.0355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -2.7982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 19 22 2 0 0 0 0 M ISO 1 21 123 M END " potential benzodiazepine receptor imaging tracer for SPECT; structure given in first source; RN given refers to 123I-labeled cpd; RN for unlabeled cpd not avail 10/90 f 9 4 2 0 1 2 3 NA 6 0 InChI=1S/C15H14IN3O3/c1-3-22-15(21)13-11-7-18(2)14(20)12-9(16)5-4-6-10(12)19(11)8-17-13/h4-6,8H,3,7H2,1-2H3/i16-4 CCOC(=O)C1=C2CN(C)C(=O)C3=C([123I])C=CC=C3N2C=N1 19 FRIZVHMAECRUBR-KIWWSDKQSA-N 2850 C23H21N7O 411.469 3839 2.46 -4.1 145733-36-4 100.55 0 tasosartan -sartan " -INDIGO-08151712112D 31 35 0 0 0 0 0 0 0 0999 V2000 -0.7165 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -4.4485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -4.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -4.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -5.6972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -4.4485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -4.4526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -5.6972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -6.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -6.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -4.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -6.9378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -5.6972 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 -4.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5088 -3.7176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1720 -3.7176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2406 -4.4894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4095 -4.4894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 9 16 1 0 0 0 0 11 14 1 0 0 0 0 12 17 2 0 0 0 0 13 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 26 2 0 0 0 0 24 27 2 0 0 0 0 25 28 1 0 0 0 0 25 29 2 0 0 0 0 26 27 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 31 2 0 0 0 0 M END " angiotensin II antagonist; structure given in first source f 17 5 1 0 0 1 4 NA 8 1 InChI=1S/C23H21N7O/c1-14-18-11-12-21(31)30(23(18)25-15(2)24-14)13-16-7-9-17(10-8-16)19-5-3-4-6-20(19)22-26-28-29-27-22/h3-10H,11-13H2,1-2H3,(H,26,27,28,29) CC1=NC(C)=C2CCC(=O)N(CC3=CC=C(C=C3)C3=C(C=CC=C3)C3=NN=NN3)C2=N1 29 ADXGNEYLLLSOAR-UHFFFAOYSA-N 2851 C24H26FNO4 411.473 1229 4.05 -4.97 93957-54-1 82.69 0 fluvastatin 14 -vastatin " -INDIGO-08151712112D 30 32 0 0 0 0 0 0 0 0999 V2000 -0.7142 -1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4285 -2.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7142 -1.9729 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4285 -3.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1427 -1.9729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4285 -2.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7142 -1.1481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8590 -3.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7142 -3.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1427 -1.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8590 -2.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1427 -1.9729 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5712 -3.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7142 -4.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8570 -0.7368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4285 -0.7368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5712 -1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8570 -2.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1427 -1.1481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2875 -3.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7142 -3.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2875 -2.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5712 -1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7142 -4.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2855 -2.3863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5712 -1.1481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4285 -4.8605 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 6 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 13 7 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 6 0 0 0 14 22 2 0 0 0 0 15 23 1 0 0 0 0 16 24 2 0 0 0 0 19 25 2 0 0 0 0 20 26 1 0 0 0 0 22 25 1 0 0 0 0 23 27 2 0 0 0 0 24 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 2 0 0 0 0 27 30 1 0 0 0 0 M END " An indole-heptanoic acid derivative that inhibits HMG COA REDUCTASE and is used to treat HYPERCHOLESTEROLEMIA. In contrast to other statins, it does not appear to interact with other drugs that inhibit CYP3A4. f 14 7 3 0 1 1 8 NA 5 3 InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19-/m0/s1 CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=C1C=CC=C2)C1=CC=C(F)C=C1 18 11 FJLGEFLZQAZZCD-JUFISIKESA-N OFP 2861 C21H21ClN4OS 412.94 2865 4.86 -4.76 146939-27-7 48.47 0 ziprasidone 125 " -INDIGO-08151712112D 28 32 0 0 0 0 0 0 0 0999 V2000 0.3582 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5037 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -0.7370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5037 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9326 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3594 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6429 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -4.8620 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6429 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3594 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3594 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 18 19 1 0 0 0 0 19 22 2 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 27 2 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 M END " a benzisothiazoylpiperazine derivative; has combined dopamine and serotonin receptor antagonist activity; structurally related to tiospirone f 13 7 1 0 1 1 4 NA 5 1 InChI=1S/C21H21ClN4OS/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-4,11,13H,5-10,12H2,(H,23,27) ClC1=CC2=C(CC(=O)N2)C=C1CCN1CCN(CC1)C1=NSC2=C1C=CC=C2 25 62 MVWVFYHBGMAFLY-UHFFFAOYSA-N OFP 2852 C23H29N3O2S 411.56 59 2.91 -3.84 2751-68-0 47.02 0 acetophenazine " -INDIGO-08151712112D 29 32 0 0 0 0 0 0 0 0999 V2000 0.7071 2.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0073 2.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0073 1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7071 0.8544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4216 1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4216 2.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7071 0.0294 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4216 -0.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1361 0.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1361 0.8544 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4216 -1.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1361 -1.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8505 -1.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8505 -0.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8505 1.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5650 0.8544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2795 1.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9940 0.8544 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9940 0.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7084 -0.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4229 0.0294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4229 0.8544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7084 1.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1374 -0.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8519 0.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5663 -0.3831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5650 -1.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2795 -1.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5650 -2.4456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 4 7 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 8 11 2 0 0 0 0 9 14 2 0 0 0 0 9 8 1 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 13 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 M END " major descriptor (73-85); minor descriptor (64-72); on-line search PHENOTHIAZINES (64-85); Index Medicus search PHENOTHIAZINES (64-72); ACETOPHENAZINE (73-85); RN given refers to parent cpd f 12 10 1 0 0 1 7 NA 5 1 InChI=1S/C23H29N3O2S/c1-18(28)19-7-8-23-21(17-19)26(20-5-2-3-6-22(20)29-23)10-4-9-24-11-13-25(14-12-24)15-16-27/h2-3,5-8,17,27H,4,9-16H2,1H3 CC(=O)C1=CC=C2SC3=CC=CC=C3N(CCCN3CCN(CCO)CC3)C2=C1 21 WNTYBHLDCKXEOT-UHFFFAOYSA-N OFM 2853 C19H17Cl3N2S 411.77 450 6.87 -5.7 64872-77-1 17.82 1 butoconazole 1 -conazole " -INDIGO-08151712112D 25 27 0 0 0 0 0 0 0 0999 V2000 -0.8952 -3.5499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8952 -2.3885 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6101 -3.9616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1803 -3.9616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1803 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3250 -3.5499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5346 -3.5499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1803 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5346 -2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1566 -3.5499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0587 -2.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2495 -3.9616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8952 -0.7374 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5346 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5346 -3.2140 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2495 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3963 -2.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7121 -2.2717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2495 -4.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9665 -3.5499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2495 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9665 -5.2009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6793 -3.9616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6793 -4.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3942 -5.2009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 2 0 0 0 0 10 17 2 0 0 0 0 11 18 2 0 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 14 21 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 M END " t 15 4 0 0 3 0 7 NA 2 0 InChI=1S/C19H17Cl3N2S/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22/h1-5,7-8,10-11,13,16H,6,9,12H2 ClC1=CC=C(CCC(CN2C=CN=C2)SC2=C(Cl)C=CC=C2Cl)C=C1 17 1 SWLMUYACZKCSHZ-UHFFFAOYSA-N OFP 2855 C28H28O3 412.529 87 9.15 -8.01 106685-40-9 46.53 1 adapalene 45 " -INDIGO-08151712112D 31 36 0 0 0 0 0 0 0 0999 V2000 -2.1214 3.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8359 3.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8359 2.6223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1214 2.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4070 2.6223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4070 3.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5504 3.8598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2648 3.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6925 2.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6925 1.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0220 0.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7365 1.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7365 2.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0220 2.6223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0220 0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7365 -0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4509 0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4509 0.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1654 -0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8799 0.1472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1654 -1.0902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3147 2.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3147 1.8189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6582 1.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9712 1.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3260 2.6174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0220 2.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0220 1.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3260 1.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6301 1.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6301 2.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 5 9 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 11 15 1 0 0 0 0 12 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 25 29 1 0 0 0 0 27 24 1 0 0 0 0 22 31 1 0 0 0 0 30 31 1 0 0 0 0 26 31 1 0 0 0 0 31 3 1 0 0 0 0 M END " A naphthalene derivative that has specificity for RETINOIC ACID RECEPTORS. It is used as a DERMATOLOGIC AGENT for the treatment of ACNE. f 16 11 1 0 0 1 4 NA 3 1 InChI=1S/C28H28O3/c1-31-26-7-6-23(21-2-3-22-12-24(27(29)30)5-4-20(22)11-21)13-25(26)28-14-17-8-18(15-28)10-19(9-17)16-28/h2-7,11-13,17-19H,8-10,14-16H2,1H3,(H,29,30) COC1=CC=C(C=C1C12CC3CC(CC(C3)C1)C2)C1=CC=C2C=C(C=CC2=C1)C(O)=O 30 45 LZCDAPDGXCYOEH-UHFFFAOYSA-N OFP 2856 C23H28N2O3S 412.55 648 5.26 -5.68 128312-51-6 79.29 1 cinalukast -lukast " -INDIGO-08151712112D 29 31 0 0 0 0 0 0 0 0999 V2000 0.6187 -0.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0957 -0.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0957 -1.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6187 -2.1804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3332 -1.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3332 -0.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0477 -0.5304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8102 -0.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5247 -0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2391 -0.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3254 0.2901 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1323 0.4616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5448 -0.2528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9928 -0.8659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3653 -0.3391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0064 0.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5256 -0.4611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8845 -0.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7622 -0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -0.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7622 -1.7679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1911 -0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9056 -0.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6200 -0.9429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9056 0.2946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6036 -1.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7786 -1.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4286 -1.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1911 -2.3718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 13 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 15 16 1 0 0 0 0 18 15 1 0 0 0 0 7 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 22 26 1 0 0 0 0 22 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 M END " f 9 10 4 0 0 2 9 NA 5 2 InChI=1S/C23H28N2O3S/c1-3-23(4-2,22(27)28)14-20(26)24-18-10-5-7-16(13-18)11-12-21-25-19(15-29-21)17-8-6-9-17/h5,7,10-13,15,17H,3-4,6,8-9,14H2,1-2H3,(H,24,26)(H,27,28)/b12-11+ CCC(CC)(CC(=O)NC1=CC=CC(\C=C\C2=NC(=CS2)C2CCC2)=C1)C(O)=O 19 BZMKNPGKXJAIDV-VAWYXSNFSA-N 2857 C27H40O3 412.614 465 5.27 -4.49 112965-21-6 60.69 1 calcipotriene 33 calci- " -INDIGO-08151712112D 32 35 0 0 0 0 0 0 0 0999 V2000 -0.5056 -6.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7185 -5.2734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7185 -4.4484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7103 -5.2734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4330 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -5.6869 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7103 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1474 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1474 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1392 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -6.5119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1474 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9724 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5681 -5.2734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6869 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9724 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5681 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2846 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6869 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4013 -2.7984 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6869 -1.5619 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1157 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7002 -6.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1157 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4013 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6869 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7185 -3.6234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4975 -6.0697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 31 1 1 0 0 0 8 4 1 0 0 0 0 4 9 1 1 0 0 0 4 32 1 1 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 1 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 13 16 2 0 0 0 0 15 17 2 0 0 0 0 18 16 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 1 0 0 0 18 22 1 0 0 0 0 19 23 2 0 0 0 0 24 19 1 0 0 0 0 25 20 1 0 0 0 0 22 26 1 0 0 0 0 22 27 1 0 0 0 0 24 28 1 1 0 0 0 24 29 1 0 0 0 0 25 29 1 0 0 0 0 25 30 1 6 0 0 0 26 27 1 0 0 0 0 M END " a topical dermatologic for the treatment of moderate plaque psoriasis f 0 19 8 0 0 0 5 NA 3 3 InChI=1S/C27H40O3/c1-17(6-13-25(29)20-8-9-20)23-11-12-24-19(5-4-14-27(23,24)3)7-10-21-15-22(28)16-26(30)18(21)2/h6-7,10,13,17,20,22-26,28-30H,2,4-5,8-9,11-12,14-16H2,1,3H3/b13-6+,19-7+,21-10-/t17-,22-,23-,24+,25-,26+,27-/m1/s1 C[C@H](\C=C\[C@@H](O)C1CC1)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C 20 33 LWQQLNNNIPYSNX-UROSTWAQSA-N OFP 2858 C27H42NO2 412.637 3018 4.29 -7.78 121-54-0 18.46 0 benzethonium 301 " -INDIGO-08151712112D 30 31 0 0 0 0 0 0 0 0999 V2000 3.0277 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7422 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0277 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7422 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3133 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6409 -3.3123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3133 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6009 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3553 -2.9008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6409 -4.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5375 -3.8261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6009 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8844 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8844 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1699 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5445 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2590 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9735 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6879 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4024 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1168 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8251 -1.9857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8333 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1168 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8251 -2.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5396 -3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1107 -3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5396 -4.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1107 -4.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8251 -4.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 M CHG 1 21 1 M END " Bactericidal cationic quaternary ammonium surfactant used as a topical anti-infective agent. It is an ingredient in medicaments, deodorants, mouthwashes, etc., and is used to disinfect apparatus, etc., in the food processing and pharmaceutical industries, in surgery, and also as a preservative. The compound is toxic orally as a result of neuromuscular blockade. f 12 15 0 0 0 0 12 NA 3 0 InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1 CC(C)(C)CC(C)(C)C1=CC=C(OCCOCC[N+](C)(C)CC2=CC=CC=C2)C=C1 12 289 SIYLLGKDQZGJHK-UHFFFAOYSA-N 2859 C28H44O2 412.658 957 8.16 -5.39 54573-75-0 40.46 1 doxercalciferol 25 -calci- " -INDIGO-08151712112D 32 34 0 0 0 0 0 0 0 0999 V2000 -0.4483 -6.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6612 -5.2735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6612 -4.4485 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7677 -5.2735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3736 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3736 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4821 -5.6870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7677 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0901 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3736 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0901 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1986 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4821 -6.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0881 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9131 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9131 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6275 -5.2735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6296 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9131 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3420 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6275 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6296 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3441 -2.7985 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6296 -1.5620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0564 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3420 -6.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0585 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3441 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6296 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6612 -3.6235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5548 -6.0698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 31 1 1 0 0 0 8 4 1 0 0 0 0 4 9 1 1 0 0 0 4 32 1 1 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 1 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 13 16 2 0 0 0 0 15 17 2 0 0 0 0 18 16 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 6 0 0 0 19 23 2 0 0 0 0 24 19 1 0 0 0 0 25 20 1 0 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 24 28 1 1 0 0 0 24 29 1 0 0 0 0 25 29 1 0 0 0 0 25 30 1 6 0 0 0 M END " decrease of bone density caused by prednisolone was prevented by above cpd; decreases number of osteoclast areas in normal rats; RN given refers to (1alpha,3beta,5Z,7E,22E)-isomer f 0 20 8 0 0 0 5 NA 2 2 InChI=1S/C28H44O2/c1-18(2)19(3)9-10-20(4)25-13-14-26-22(8-7-15-28(25,26)6)11-12-23-16-24(29)17-27(30)21(23)5/h9-12,18-20,24-27,29-30H,5,7-8,13-17H2,1-4,6H3/b10-9+,22-11+,23-12-/t19-,20+,24+,25+,26-,27-,28+/m0/s1 CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C 17 13 HKXBNHCUPKIYDM-CGMHZMFXSA-N OFP 2860 C21H21ClN4O3 412.87 1956 4.4 -4.75 54533-85-6 83.95 0 nizofenone ni- " -INDIGO-08151712112D 29 31 0 0 0 0 0 0 0 0999 V2000 -1.2430 -4.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9576 -4.3944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5283 -4.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2430 -5.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5426 -3.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1925 -4.7957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5304 -6.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9576 -6.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1638 -3.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2573 -3.1596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9010 -4.3718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1925 -5.6435 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5304 -6.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9576 -6.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8866 -3.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9911 -2.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0887 -3.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6156 -4.7834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2430 -7.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2764 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6443 -1.8818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3282 -2.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3282 -4.3718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6156 -5.6086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2764 -1.1488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4382 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9911 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1529 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7057 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 15 1 0 0 0 0 11 18 1 0 0 0 0 13 19 2 0 0 0 0 14 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 17 22 2 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 M CHG 2 18 1 24 -1 M END " Nizofenone is a neuroprotective drug which protects neurons from death following cerebral anoxia (interruption of oxygen supply to the brain). It might thus be useful in the treatment of acute neurological conditions such as stroke. f 15 5 1 0 1 1 8 NA 7 0 InChI=1S/C21H21ClN4O3/c1-3-24(4-2)14-20-23-11-12-25(20)19-10-9-15(26(28)29)13-17(19)21(27)16-7-5-6-8-18(16)22/h5-13H,3-4,14H2,1-2H3 CCN(CC)CC1=NC=CN1C1=C(C=C(C=C1)[N+]([O-])=O)C(=O)C1=C(Cl)C=CC=C1 19 WZGBZLHGOVJDET-UHFFFAOYSA-N 2863 C23H28Cl2O5 455.37 3139 3.75 -5.72 79-61-8 80.67 0 dichlorisone " -INDIGO-08151712112D 32 35 0 0 0 0 0 0 0 0999 V2000 -0.3563 -4.0483 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -3.2231 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3563 -3.6388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0689 -3.6388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3563 -2.3897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0689 -3.2231 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3563 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 -2.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7815 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -1.9781 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -2.3897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4941 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -4.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7815 -4.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -1.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -1.9740 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4941 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 -4.8818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2108 -1.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 -2.8136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -4.0483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9248 -0.7355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6398 -1.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9239 0.0895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 28 1 1 0 0 0 4 8 1 1 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 1 0 0 0 5 12 1 0 0 0 0 13 6 1 0 0 0 0 6 14 1 0 0 0 0 6 29 1 6 0 0 0 7 15 1 0 0 0 0 9 15 1 0 0 0 0 9 16 2 0 0 0 0 10 17 2 0 0 0 0 13 12 1 0 0 0 0 13 18 1 1 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 16 21 1 0 0 0 0 17 21 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 1 0 0 0 19 23 1 6 0 0 0 21 24 2 0 0 0 0 22 25 1 0 0 0 0 22 26 2 0 0 0 0 25 27 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 M END " f 0 16 7 0 2 3 4 NA 5 1 InChI=1S/C23H28Cl2O5/c1-13(26)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(27)6-8-20(14,2)23(17,25)18(24)11-21(16,22)3/h6,8,10,16-18,29H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1 CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@]12C 24 YNNURTVKPVJVEI-GSLJADNHSA-N 2864 C22H23NO7 413.426 1973 2.27 -3.36 128-62-1 75.69 0 noscapine -quine " -INDIGO-08151712112D 32 36 0 0 0 0 0 0 0 0999 V2000 -1.4289 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.4484 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7165 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.8619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.6234 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 -6.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -5.6869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2958 -1.8035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8598 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5743 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 6 4 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 11 6 1 0 0 0 0 6 31 1 1 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 11 32 1 6 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 19 22 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 24 1 0 0 0 0 22 25 2 0 0 0 0 23 26 1 0 0 0 0 23 27 1 0 0 0 0 24 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 M END " A naturally occurring opium alkaloid that is a centrally acting antitussive agent. f 12 9 1 0 0 1 4 NA 8 0 InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1 COC1=CC=C2[C@H](OC(=O)C2=C1OC)[C@@H]1N(C)CCC2=C1C(OC)=C1OCOC1=C2 25 AKNNEGZIBPJZJG-MSOLQXFVSA-N 2865 C21H13F3N2O4 414.34 2559 4.93 -5 66898-62-2 77.52 0 talniflumate " -INDIGO-08151712112D 30 33 0 0 0 0 0 0 0 0999 V2000 0.7829 -4.1196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3699 -3.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6074 -4.1204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7824 -2.6915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4545 -3.4051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8466 -4.8359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0199 -3.4060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8693 -2.6905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8670 -4.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2591 -4.1215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2579 -5.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8454 -3.4051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4568 -1.9760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6920 -2.6907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6943 -4.1195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0829 -4.1195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0841 -5.5504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2579 -2.6906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8670 -1.2617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1045 -3.4051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4966 -4.8359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6943 -1.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4545 -0.5472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1045 -0.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8693 0.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9308 -0.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6920 0.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3438 0.1517 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6378 -0.9881 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9162 -1.3882 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 2 0 0 0 0 13 19 1 0 0 0 0 14 20 2 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 17 21 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 M END " an anti-inflammatory molecule for the treatment of cystic fibrosis, chronic obstructive pulmonary disease and asthma t 17 2 2 0 3 2 6 NA 6 1 InChI=1S/C21H13F3N2O4/c22-21(23,24)12-5-3-6-13(11-12)26-17-16(9-4-10-25-17)19(28)30-20-15-8-2-1-7-14(15)18(27)29-20/h1-11,20H,(H,25,26) FC(F)(F)C1=CC=CC(NC2=C(C=CC=N2)C(=O)OC2OC(=O)C3=C2C=CC=C3)=C1 25 ANMLJLFWUCQGKZ-UHFFFAOYSA-N 2866 C17H20F6N2O3 414.348 1176 4.15 -4.11 54143-55-4 59.59 0 flecainide 38 -cain- " -INDIGO-08151712112D 28 29 0 0 0 0 0 0 0 0999 V2000 -1.4310 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -4.8619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -1.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8598 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -4.4484 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2713 -5.5764 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4463 -5.5764 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -3.6234 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2693 -2.4975 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4443 -2.4975 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 8 5 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 M END " A potent anti-arrhythmia agent, effective in a wide range of ventricular and atrial ARRHYTHMIAS and TACHYCARDIAS. t 6 10 1 0 6 1 9 NA 5 2 InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26) FC(F)(F)COC1=CC(C(=O)NCC2CCCCN2)=C(OCC(F)(F)F)C=C1 12 15 DJBNUMBKLMJRSA-UHFFFAOYSA-N OFP 2884 C21H18ClNO6 415.83 47 4.2 -5.26 53164-05-9 94.83 0 acemetacin -metacin " -INDIGO-08151712112D 29 31 0 0 0 0 0 0 0 0999 V2000 1.0727 -5.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -5.9470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -4.7085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -4.7085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -4.7085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -3.8835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -3.8835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -5.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.8835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -5.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -4.7085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -3.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.7085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -3.8835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.8835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9306 -3.4720 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -3.4720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9306 -3.8835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2141 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2141 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 20 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 M END " f 14 4 3 0 1 3 7 NA 7 1 InChI=1S/C21H18ClNO6/c1-12-16(10-20(26)29-11-19(24)25)17-9-15(28-2)7-8-18(17)23(12)21(27)13-3-5-14(22)6-4-13/h3-9H,10-11H2,1-2H3,(H,24,25) COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O 20 FSQKKOOTNAMONP-UHFFFAOYSA-N 2867 C22H22O8 414.41 3481 2.12 -3.56 518-28-5 92.68 0 podophyllotoxin 4 " -INDIGO-08151712112D 32 36 0 0 0 0 0 0 0 0999 V2000 -2.1352 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1352 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4228 -4.8640 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8496 -4.8640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7104 -4.4484 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4228 -5.6951 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8496 -5.6951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -4.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7104 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7104 -6.1107 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0021 -5.6951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7104 -6.9357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -6.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -5.6951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7104 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 -5.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 -4.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7104 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4228 -4.0390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4228 -6.5201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 6 3 1 0 0 0 0 3 31 1 1 0 0 0 4 7 1 0 0 0 0 5 8 1 6 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 10 6 1 0 0 0 0 6 32 1 6 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 6 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 16 20 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 23 2 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 28 30 1 0 0 0 0 M END " A lignan (LIGNANS) found in PODOPHYLLIN resin from the roots of PODOPHYLLUM plants. It is a potent spindle poison, toxic if taken internally, and has been used as a cathartic. It is very irritating to skin and mucous membranes, has keratolytic actions, has been used to treat warts and keratoses, and may have antineoplastic properties, as do some of its congeners and derivatives. f 12 9 1 0 0 1 4 NA 8 1 InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19-,20-/m0/s1 COC1=CC(=CC(OC)=C1OC)[C@H]1[C@@H]2[C@H](COC2=O)[C@@H](O)C2=CC3=C(OCO3)C=C12 26 4 YJGVMLPVUAXIQN-XVVDYKMHSA-N OFP 2894 C27H20N4O 416.484 3507 0.79 -4.87 1740-22-3 71.79 0 pyrinoline " -INDIGO-08151712112D 32 36 0 0 0 0 0 0 0 0999 V2000 -1.2523 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9668 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5379 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9668 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2523 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1172 -3.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2697 -4.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6792 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9668 -4.4485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9668 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5379 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7989 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5614 -4.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3957 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6792 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9668 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5379 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5134 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3957 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2523 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2278 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5134 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9423 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2278 -4.4485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7989 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2278 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6588 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9423 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7989 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2278 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6588 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5134 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 13 1 0 0 0 0 12 18 2 0 0 0 0 14 19 2 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 24 28 2 0 0 0 0 25 29 1 0 0 0 0 26 30 2 0 0 0 0 27 31 2 0 0 0 0 28 31 1 0 0 0 0 29 32 2 0 0 0 0 30 32 1 0 0 0 0 M END " f 20 1 6 0 0 0 5 NA 5 1 InChI=1S/C27H20N4O/c32-27(24-11-3-7-17-30-24,25-12-4-8-18-31-25)21-14-13-20(19-21)26(22-9-1-5-15-28-22)23-10-2-6-16-29-23/h1-19,32H OC(C1=CC(C=C1)=C(C1=CC=CC=N1)C1=CC=CC=N1)(C1=CC=CC=N1)C1=CC=CC=N1 30 NCZXKYCNHGRFHE-UHFFFAOYSA-N 2868 C21H22N2O7 414.414 3828 -0.21 -2.57 808-26-4 161.39 0 sancycline -cycline " -INDIGO-08151712112D 32 35 0 0 0 0 0 0 0 0999 V2000 0.7106 -4.0463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -3.2211 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7106 -2.3897 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0021 -3.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -3.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -1.9740 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0021 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -4.4620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -3.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -4.4620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1358 -3.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -1.1488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1358 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -2.3897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4293 -3.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8505 -3.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8505 -1.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4293 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4293 -4.4620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 -3.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5651 -3.2211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8505 -4.4600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8546 -3.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8546 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8546 -4.4620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5672 -3.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5672 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -1.5645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -1.5645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 32 1 6 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 6 0 0 0 6 13 1 0 0 0 0 14 7 1 0 0 0 0 14 9 1 0 0 0 0 9 15 1 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 14 31 1 6 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 16 24 2 0 0 0 0 20 25 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 2 0 0 0 0 27 30 2 0 0 0 0 29 30 1 0 0 0 0 M END " f 6 8 7 0 0 3 2 NA 9 5 InChI=1S/C21H22N2O7/c1-23(2)15-10-7-9-6-8-4-3-5-11(24)12(8)16(25)13(9)18(27)21(10,30)19(28)14(17(15)26)20(22)29/h3-5,9-10,15,24,26-27,30H,6-7H2,1-2H3,(H2,22,29)/t9-,10-,15-,21-/m0/s1 CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=C(C(O)=CC=C4)C(=O)C3=C(O)[C@]2(O)C(=O)C(C(N)=O)=C1O 24 XDVCLKFLRAWGIT-ADOAZJKMSA-N 2869 C16H18N2O7S2 414.45 4052 -0.12 -2.75 41744-40-5 141.08 0 sulbenicillin -cillin " -INDIGO-08151712112D 28 30 0 0 0 0 0 0 0 0999 V2000 3.2631 -3.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9776 -3.5129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2631 -4.7514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5467 -3.5129 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1321 -3.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5467 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1321 -2.6879 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3071 -3.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8404 -2.2764 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3071 -2.6879 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2743 -4.0963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4074 -2.2764 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1218 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8363 -2.2764 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1218 -3.5129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8363 -1.4514 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5507 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4228 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0113 -1.4514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5507 -1.0379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2631 -2.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5507 -3.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9797 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2631 -3.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9797 -3.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1321 -1.8629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7602 -1.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3435 -2.9014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 1 1 6 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 7 5 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 9 1 0 0 0 0 10 7 1 0 0 0 0 7 26 1 6 0 0 0 10 8 1 0 0 0 0 8 11 2 0 0 0 0 10 12 1 1 0 0 0 12 13 1 0 0 0 0 14 13 1 1 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 M END " Semisynthetic penicillin-type antibiotic. f 6 7 3 0 0 3 5 NA 9 3 InChI=1S/C16H18N2O7S2/c1-16(2)11(15(21)22)18-13(20)9(14(18)26-16)17-12(19)10(27(23,24)25)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,17,19)(H,21,22)(H,23,24,25)/t9-,10-,11+,14-/m1/s1 CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](C3=CC=CC=C3)S(O)(=O)=O)C(=O)N2[C@H]1C(O)=O 20 JETQIUPBHQNHNZ-NJBDSQKTSA-N 2870 C16H18N2O7S2 414.45 2587 1.51 -3.61 66148-78-5 133.24 0 temocillin -cillin " -INDIGO-08151712112D 28 30 0 0 0 0 0 0 0 0999 V2000 -0.4524 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1669 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2620 -2.3870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8813 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1669 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4749 -1.5906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0870 -2.3870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2620 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8813 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5958 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4749 -0.7656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0870 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7933 -1.9734 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3214 -3.7933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5958 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1669 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8639 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2509 -1.8813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.2120 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5016 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6951 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9326 -2.3870 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0870 -1.5620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7151 -1.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3266 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 1 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 6 0 0 0 7 3 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 26 1 6 0 0 0 8 12 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 9 16 2 0 0 0 0 10 17 1 0 0 0 0 10 18 2 0 0 0 0 19 12 1 0 0 0 0 13 20 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 6 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 20 27 1 0 0 0 0 20 28 1 0 0 0 0 M END " beta-lactam antibiotic with unusual spectrum of antibacterial activity & exceptional stability to bacterial beta-lactamases; RN given refers to di-Na salt (2S-(2alpha,5alpha,6alpha))-isomer f 4 8 4 0 0 4 6 NA 9 3 InChI=1S/C16H18N2O7S2/c1-15(2)9(12(22)23)18-13(24)16(25-3,14(18)27-15)17-10(19)8(11(20)21)7-4-5-26-6-7/h4-6,8-9,14H,1-3H3,(H,17,19)(H,20,21)(H,22,23)/t8?,9-,14+,16-/m0/s1 CO[C@]1(NC(=O)C(C(O)=O)C2=CSC=C2)[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O 18 BVCKFLJARNKCSS-DWPRYXJFSA-N 4920 5137 1211327-92-2 peginterferon beta-1a 4 an interferon beta-1a to which a single, linear 20,000 dalton methoxy poly(ethyleneglycol)-O-2-methylpropionaldehyde molecule is covalently attached to the alpha amino group of the N-terminal amino acid residue. A possible role for IFNs in prophylaxis or early treatment of COVID-19 has been suggested to compensate for possibly insufficient endogenous IFN production. However, the efficacy and safety of IFNs for treatment or prevention of COVID-19 were not established. f NA 1 2871 C21H22N2O5S 414.48 1869 3.53 -4.38 147-52-4 95.94 0 nafcillin 37 -cillin " -INDIGO-08151712112D 30 33 0 0 0 0 0 0 0 0999 V2000 -0.5893 -0.2652 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4143 -0.2652 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4143 -1.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5893 -1.0902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1953 -1.3451 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6802 -0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1953 -0.0103 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9976 0.3182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9976 -1.6735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2636 -1.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2636 -0.0943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5893 0.5598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4502 -2.1297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0377 -2.8442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2707 -2.2160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7121 -0.0943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4266 0.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7121 -0.9193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4266 1.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1411 1.5557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8556 1.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8556 0.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1411 -0.0943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5700 -0.0943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5700 -0.9193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8555 -1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1411 -0.9193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7121 1.5557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7121 2.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9977 2.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 5 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 1 0 0 0 3 9 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 1 12 1 6 0 0 0 5 13 1 6 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 8 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 17 19 1 0 0 0 0 17 23 2 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 23 1 0 0 0 0 22 24 1 0 0 0 0 19 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 M END " A semi-synthetic antibiotic related to penicillin. f 10 8 3 0 0 3 5 NA 7 2 InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27)/t15-,16+,19-/m1/s1 CCOC1=CC=C2C=CC=CC2=C1C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O 23 23 GPXLMGHLHQJAGZ-JTDSTZFVSA-N OFP 2873 C24H30O6 414.498 1032 0.469999998807907 -4.66 107724-20-9 82.2 0 eplerenone 19 -renone " -INDIGO-08151712112D 32 37 0 0 0 0 0 0 0 0999 V2000 -0.1105 -4.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7841 -4.3523 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0716 -3.9367 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7841 -5.1834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4965 -3.9367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6408 -4.3523 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0716 -3.1056 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7841 -3.5211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0716 -5.5990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4965 -5.5990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2109 -4.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3532 -3.9367 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6408 -5.1834 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6408 -2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2109 -5.1834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3532 -3.1056 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7780 -3.9367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3552 -5.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9254 -5.5969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0666 -2.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0656 -2.6900 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7780 -3.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0697 -5.1834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3552 -6.4220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3839 -2.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7186 -2.1843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7842 -5.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6213 -1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4525 -1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9254 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6408 -3.5273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3532 -4.7617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 6 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 13 6 1 0 0 0 0 6 31 1 1 0 0 0 7 8 1 6 0 0 0 7 14 1 0 0 0 0 13 9 1 0 0 0 0 10 15 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 32 1 6 0 0 0 13 18 1 6 0 0 0 16 14 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 1 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 18 24 2 0 0 0 0 21 22 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 1 0 0 0 23 27 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 M END " A spironolactone derivative and selective ALDOSTERONE RECEPTOR antagonist that is used in the management of HYPERTENSION and CONGESTIVE HEART FAILURE, post-MYOCARDIAL INFARCTION. f 0 19 5 0 0 3 2 NA 6 0 InChI=1S/C24H30O6/c1-21-7-4-14(25)10-13(21)11-15(20(27)28-3)19-16-5-8-23(9-6-18(26)30-23)22(16,2)12-17-24(19,21)29-17/h10,15-17,19H,4-9,11-12H2,1-3H3/t15-,16+,17-,19+,21+,22+,23-,24-/m1/s1 COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]22CCC(=O)O2)[C@H]13 31 12 JUKPWJGBANNWMW-VWBFHTRKSA-N OFP 2874 C22H26N2O4S 414.52 897 3.65 -4.39 42399-41-7 59.08 0 diltiazem 310 -tiazem " -INDIGO-08151712112D 29 31 0 0 0 0 0 0 0 0999 V2000 -0.9212 -3.6357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9212 -5.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2129 -3.2120 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6336 -5.5457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2068 -5.5457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2129 -2.3870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1003 -3.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5016 -1.9734 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9274 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -4.6572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9294 -3.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2160 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9274 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6418 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6439 -4.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2160 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9325 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6418 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3583 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3583 -3.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9325 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6449 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3583 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0728 -4.3850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6449 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0728 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7872 -3.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0728 -5.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7872 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 1 1 6 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 6 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 17 22 1 0 0 0 0 18 23 2 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 25 2 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 26 29 1 0 0 0 0 M END " A benzothiazepine derivative with vasodilating action due to its antagonism of the actions of CALCIUM ion on membrane functions. f 12 8 2 0 0 2 7 NA 6 0 InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1 COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O 20 141 HSUGRBWQSSZJOP-RTWAWAEBSA-N OFP 2875 C26H38O4 414.586 3261 5.47 -5.47 1253-28-7 60.44 1 gestonorone caproate -gest- " -INDIGO-08151712112D 34 37 0 0 0 0 0 0 0 0999 V2000 0.7085 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -1.9740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1379 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -2.7993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7188 -2.3897 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7065 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7208 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7188 -1.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7188 -3.2232 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4314 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7065 -3.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5672 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4314 -3.6389 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1440 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2819 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1440 -3.2232 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4314 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9965 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8587 -3.6389 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1440 -4.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8587 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5713 -3.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5713 -4.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2839 -3.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2839 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9986 -4.8819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4314 -2.8136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1440 -4.0484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7188 -4.0484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8587 -2.8136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 1 1 6 0 0 0 3 6 1 1 0 0 0 7 3 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 1 0 0 0 13 7 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 13 33 1 6 0 0 0 14 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 17 31 1 1 0 0 0 20 18 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 20 32 1 6 0 0 0 21 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 34 1 1 0 0 0 24 25 1 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 M END " A long-acting potent progestogen structurally related to PROGESTERONE. (From Martindale, The Extra Pharmacopoeia, 30th ed, p1185) f 0 21 5 0 0 3 7 NA 4 0 InChI=1S/C26H38O4/c1-4-5-6-7-24(29)30-26(17(2)27)15-13-23-22-10-8-18-16-19(28)9-11-20(18)21(22)12-14-25(23,26)3/h16,20-23H,4-15H2,1-3H3/t20-,21+,22+,23-,25-,26-/m0/s1 CCCCCC(=O)O[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C)C(C)=O 24 XURCMZMFZXXQDJ-UKNJCJGYSA-N 4922 5139 145258-61-3 interferon beta-1a 11 An interferon beta-1 subtype that has a methionine at position 1, a cysteine at position 17, and is glycosylated at position 80. It functions as an ANTI-VIRAL AGENT and IMMUNOMODULATOR and is used to manage the symptoms of RELAPSING-REMITTING MULTIPLE SCLEROSIS. A possible role for IFNs in prophylaxis or early treatment of COVID-19 has been suggested to compensate for possibly insufficient endogenous IFN production. However, the efficacy and safety of IFNs for treatment or prevention of COVID-19 were not established. f NA 2 2876 C26H38O4 414.586 822 5.21 -5.47 808-48-0 60.44 1 desoxycorticosterone pivalate -cort- " -INDIGO-08151712112D 33 36 0 0 0 0 0 0 0 0999 V2000 -0.0041 -2.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -3.2145 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0041 -4.0478 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7084 -2.7989 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7166 -2.7989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7166 -4.4634 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4209 -4.0478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7084 -1.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4209 -3.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4291 -3.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4291 -4.0478 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7166 -5.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4230 -1.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -1.5622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1437 -4.4634 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4291 -5.7103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1375 -1.9737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1437 -3.6383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1437 -5.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8562 -4.0478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8521 -1.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8562 -5.7103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5687 -4.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5666 -1.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8521 -0.7371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5687 -5.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2812 -1.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5666 -2.7989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2812 -2.3873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2833 -5.7062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7166 -3.6383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4291 -4.8729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -4.8729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 33 1 6 0 0 0 4 8 1 1 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 31 1 1 0 0 0 7 9 1 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 11 10 1 0 0 0 0 15 11 1 0 0 0 0 11 32 1 6 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 15 18 1 1 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 19 1 0 0 0 0 17 21 1 0 0 0 0 19 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 21 25 2 0 0 0 0 22 26 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 24 29 1 0 0 0 0 26 30 2 0 0 0 0 M END " f 0 21 5 0 0 3 5 NA 4 0 InChI=1S/C26H38O4/c1-24(2,3)23(29)30-15-22(28)21-9-8-19-18-7-6-16-14-17(27)10-12-25(16,4)20(18)11-13-26(19,21)5/h14,18-21H,6-13,15H2,1-5H3/t18-,19-,20-,21+,25-,26-/m0/s1 CC(C)(C)C(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 24 VVOIQBFMTVCINR-WWMZEODYSA-N OFM 2877 C29H50O 414.718 2451 10.45 -7.35 83-46-5 20.23 1 sitosterol " -INDIGO-08151712112D 34 37 0 0 0 0 0 0 0 0999 V2000 -0.0041 -2.8025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -3.6275 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0041 -4.4586 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7083 -3.2119 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7185 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7185 -4.8742 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4207 -4.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7083 -2.3870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4207 -3.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -3.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -4.4586 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7185 -5.7053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -4.8742 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4309 -6.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -4.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -5.7053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8557 -4.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8516 -1.9734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8557 -6.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5681 -4.8742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5661 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8516 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5681 -5.7053 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2805 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5661 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5661 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2826 -6.1189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7185 -4.0492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -5.2836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -5.2836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 -2.7984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 33 1 6 0 0 0 4 8 1 1 0 0 0 4 9 1 0 0 0 0 4 34 1 6 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 31 1 1 0 0 0 7 9 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 6 0 0 0 11 10 1 0 0 0 0 15 11 1 0 0 0 0 11 32 1 6 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 15 18 1 1 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 19 2 0 0 0 0 21 17 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 1 0 0 0 26 22 1 0 0 0 0 26 23 1 0 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 1 0 0 0 M END " used as tranquillizer; sedative; or anticonvulsant; structure f 0 27 2 0 0 0 6 NA 1 1 InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1 CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 19 KZJWDPNRJALLNS-VJSFXXLFSA-N 2878 C8H7Cl4N3O4S2 415.08 2575 1.93 -3.51 4267-05-4 118.36 0 teclothiazide -tizide " -INDIGO-08151712112D 21 22 0 0 0 0 0 0 0 0999 V2000 0.1823 -3.7433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -3.1105 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2430 -3.7433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -2.6948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -3.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -1.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -1.4478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -1.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -2.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -1.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -1.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1399 -3.1085 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8546 -1.8634 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5535 -0.7372 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7283 -0.7372 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1399 -1.4519 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -2.6948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5535 -3.8231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7283 -3.8231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 8 5 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 2 0 0 0 0 14 21 2 0 0 0 0 M END " t 6 2 0 0 4 0 2 NA 7 3 InChI=1S/C8H7Cl4N3O4S2/c9-3-1-4-6(2-5(3)20(13,16)17)21(18,19)15-7(14-4)8(10,11)12/h1-2,7,14-15H,(H2,13,16,17) NS(=O)(=O)C1=CC2=C(NC(NS2(=O)=O)C(Cl)(Cl)Cl)C=C1Cl 15 GUTZRTRUIMWMJZ-UHFFFAOYSA-N 2881 C25H37NO4 415.574 2419 3.06 -5.26 89365-50-4 81.95 0 salmeterol 43 -terol " -INDIGO-08151712112D 30 31 0 0 0 0 0 0 0 0999 V2000 4.2842 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2842 -1.1478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9982 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9982 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7143 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7143 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4263 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7143 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4263 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0003 -4.8591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1403 -3.6213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7161 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4301 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1442 -2.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8582 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2862 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0003 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7143 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7143 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4263 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4263 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1424 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1424 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 M END " Salmeterol is a selective long acting beta2-adrenoceptor agonist. In vitro studies show salmeterol to be at least 50 times more selective for beta2-adrenoceptors than albuterol. Although beta2-adrenoceptors are the predominant adrenergic receptors in bronchial smooth muscle and beta1-adrenoceptors are the predominant receptors in the heart, there are also beta2-adrenoceptors in the human heart comprising 10% to 50% of the total beta-adrenoceptors. The precise function of these receptors has not been established, but their presence raises the possibility that even selective beta2-agonists may have cardiac effects. The pharmacologic effects of beta2-adrenoceptor agonist drugs, including salmeterol, are at least in part attributable to stimulation of intracellular adenyl cyclase, the enzyme that catalyzes the conversion of adenosine triphosphate (ATP) to cyclic-3',5'-adenosine monophosphate (cyclic AMP). Increased cyclic AMP levels cause relaxation of bronchial smooth muscle and inhibition of release of mediators of immediate hypersensitivity from cells, especially from mast cells. In vitro tests show that salmeterol is a potent and long-lasting inhibitor of the release of mast cell mediators, such as histamine, leukotrienes, and prostaglandin D2, from human lung. Salmeterol inhibits histamine-induced plasma protein extravasation and inhibits platelet-activating factor-induced eosinophil accumulation in the lungs of guinea pigs when administered by the inhaled route. In humans, single doses of salmeterol administered via inhalation aerosol attenuate allergen-induced bronchial hyper-responsiveness. It has received approval to be used in combination with fluticasone. t 12 13 0 0 0 0 16 NA 5 4 InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2 OCC1=C(O)C=CC(=C1)C(O)CNCCCCCCOCCCCC1=CC=CC=C1 12 22 GIIZNNXWQWCKIB-UHFFFAOYSA-N OFP 2882 C25H37NO4 415.574 371 1.75 -4.35 155206-00-1 89.79 0 bimatoprost 19 -prost " -INDIGO-08151712112D 30 31 0 0 0 0 0 0 0 0999 V2000 -1.4699 -2.8906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1843 -3.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7534 -3.3041 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8988 -2.8906 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0716 -2.7985 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5159 -4.0759 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6132 -3.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8988 -2.0656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0716 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5814 -3.3041 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0011 -4.7433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3153 -4.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3277 -2.8906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6428 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3757 -3.0769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0422 -3.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4678 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7546 -2.8906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0422 -4.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1823 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4711 -3.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7546 -4.5406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8967 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4711 -4.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6112 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3257 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0401 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3257 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7566 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4711 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 4 2 1 0 0 0 0 3 1 1 6 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 6 0 0 0 5 9 1 1 0 0 0 10 5 1 0 0 0 0 6 11 1 1 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 1 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 M END " A cloprostenol-derived amide that is used as an ANTIHYPERTENSIVE AGENT in the treatment of OPEN-ANGLE GLAUCOMA and OCULAR HYPERTENSION. f 6 14 5 0 0 1 12 NA 5 4 InChI=1S/C25H37NO4/c1-2-26-25(30)13-9-4-3-8-12-21-22(24(29)18-23(21)28)17-16-20(27)15-14-19-10-6-5-7-11-19/h3,5-8,10-11,16-17,20-24,27-29H,2,4,9,12-15,18H2,1H3,(H,26,30)/b8-3-,17-16+/t20-,21+,22+,23-,24+/m0/s1 CCNC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCC1=CC=CC=C1 14 15 AQOKCDNYWBIDND-FTOWTWDKSA-N OFP 4968 5180 1187560-31-1 talimogene laherparepvec 2 -gene Talimogene laherparepvec is a live, attenuated HSV-1 that has been genetically modified to express huGM-CSF. Talimogene laherparepvec has been genetically modified to replicate within tumors and to produce the immune stimulatory protein GM-CSF and causes lysis of tumors, followed by release of tumor-derived antigens, which together with virally derived GM-CSF may promote an antitumor immune response. f NA 1 2885 C26H26ClN3 415.97 2413 5.06 -4.88 158876-82-5 29.02 1 rupatadine -tadine " -INDIGO-08151712112D 30 34 0 0 0 0 0 0 0 0999 V2000 2.4975 -1.0973 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -2.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -2.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -2.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0614 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 -2.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7697 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -2.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 -3.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 -2.7555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -3.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 -1.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4934 -2.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -4.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -4.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4934 -1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 -5.2305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 -6.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -6.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -7.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -6.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -7.7055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -6.4690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -8.5305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -7.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 28 30 2 0 0 0 0 M END " Rupatadine is a second-generation antihistamine, long-acting histamine antagonist with selective peripheral H1-receptor and platelet activating factor (PAF) antagonistic activities. Some of the metabolites (desloratadine and its hydroxylated metabolites) retain an antihistaminic activity and may partially contribute to the overall efficacy of the drug, maintaining activity for up to 24 hours. f 16 8 2 0 1 0 2 NA 3 0 InChI=1S/C26H26ClN3/c1-18-13-19(16-28-15-18)17-30-11-8-20(9-12-30)25-24-7-6-23(27)14-22(24)5-4-21-3-2-10-29-26(21)25/h2-3,6-7,10,13-16H,4-5,8-9,11-12,17H2,1H3 CC1=CC(CN2CCC(CC2)=C2C3=CC=C(Cl)C=C3CCC3=C2N=CC=C3)=CN=C1 27 WUZYKBABMWJHDL-UHFFFAOYSA-N 2886 C18H14Cl4N2O 416.12 3309 5.81 -5.7 27523-40-6 27.05 1 isoconazole -conazole " -INDIGO-08151712112D 26 28 0 0 0 0 0 0 0 0999 V2000 -4.4786 -4.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1930 -5.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1930 -5.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4786 -6.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7641 -5.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7641 -5.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0496 -4.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3352 -5.0679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6207 -4.6554 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9062 -5.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6207 -3.8304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9062 -3.4179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9062 -2.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6207 -2.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3351 -2.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3351 -3.4178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9062 -5.8929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5737 -6.3778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3187 -7.1624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4937 -7.1624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2388 -6.3778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0496 -3.8303 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6207 -1.3553 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.4786 -3.8303 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.0496 -6.3054 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9062 -4.2429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 6 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 10 17 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 16 22 1 0 0 0 0 14 23 1 0 0 0 0 1 24 1 0 0 0 0 5 25 1 0 0 0 0 9 26 1 1 0 0 0 M END " f 15 3 0 0 4 0 6 NA 3 0 InChI=1S/C18H14Cl4N2O/c19-12-4-5-13(17(22)8-12)18(9-24-7-6-23-11-24)25-10-14-15(20)2-1-3-16(14)21/h1-8,11,18H,9-10H2/t18-/m0/s1 ClC1=CC=C([C@H](CN2C=CN=C2)OCC2=C(Cl)C=CC=C2Cl)C(Cl)=C1 17 MPIPASJGOJYODL-SFHVURJKSA-N 2887 C18H14Cl4N2O 416.12 1800 5.81 -5.74 22916-47-8 27.05 1 miconazole 319 -conazole " -INDIGO-08151712112D 25 27 0 0 0 0 0 0 0 0999 V2000 -0.8946 -4.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6091 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1801 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8967 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 -4.0349 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5343 -4.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1801 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6091 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1547 -4.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0574 -3.2632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2488 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5343 -3.2120 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1801 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6091 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3942 -3.2632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7104 -2.7596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9612 -4.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2488 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8967 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9612 -3.2099 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6777 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9612 -5.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8967 -0.7370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6777 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3921 -5.6849 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 2 0 0 0 0 10 16 2 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 13 19 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 19 23 1 0 0 0 0 21 24 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 M END " An imidazole antifungal agent that is used topically and by intravenous infusion. t 15 3 0 0 4 0 6 NA 3 0 InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2 ClC1=CC(Cl)=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1 17 316 BYBLEWFAAKGYCD-UHFFFAOYSA-N OFP 2888 C10H20N6O12 416.3 2591 2.88 -2.97 21946-79-2 226.68 1 tenitramine -nit- " -INDIGO-08151712112D 28 27 0 0 0 0 0 0 0 0999 V2000 -1.0700 -2.7968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 -3.2101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2142 -3.2101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -1.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 -4.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9282 -2.7968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 -1.5611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3499 -4.4335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9282 -1.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6422 -3.2101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -1.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2142 -2.7968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3642 -4.0203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9282 -3.2101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0864 -4.4213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9282 -4.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6422 -2.7968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0864 -5.2458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7984 -4.0080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 2 0 0 0 0 14 19 1 0 0 0 0 14 20 2 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 M CHG 8 13 1 14 1 17 -1 19 -1 23 1 24 1 26 -1 28 -1 M END " f 0 10 0 0 0 0 19 NA 18 0 InChI=1S/C10H20N6O12/c17-13(18)25-7-3-11(4-8-26-14(19)20)1-2-12(5-9-27-15(21)22)6-10-28-16(23)24/h1-10H2 [O-][N+](=O)OCCN(CCO[N+]([O-])=O)CCN(CCO[N+]([O-])=O)CCO[N+]([O-])=O 8 DLDKCSIJFIPYRK-UHFFFAOYSA-N 2889 C19H29IO2 416.343 1467 99-79-6 iofendylate io- An inert iodine-containing agent which is opaque to X-RAYS. It is used mainly for BRAIN and SPINAL CORD visualization. f NA 2890 C20H15F3N4O3 416.36 2777 -1.47 -3.77 147059-72-1 99.76 0 trovafloxacin -floxacin " -INDIGO-08151712112D 32 36 0 0 0 0 0 0 0 0999 V2000 1.8384 -6.5243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8384 -5.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1259 -5.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5507 -5.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1259 -4.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4135 -5.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2652 -5.6952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5507 -4.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8384 -4.0370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4135 -4.0370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2989 -5.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9797 -5.2837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2652 -6.5202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8384 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2989 -4.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0133 -5.6952 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1259 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5548 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0133 -4.0390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4115 -3.2120 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1259 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5548 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0133 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7278 -4.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8384 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4423 -3.2140 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4423 -4.0390 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8384 -0.7370 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1567 -3.6276 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9817 -3.6276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6572 -2.4177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -4.7535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 2 0 0 0 0 8 9 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 21 25 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 27 24 1 0 0 0 0 25 28 1 0 0 0 0 27 26 1 0 0 0 0 29 26 1 0 0 0 0 26 31 1 6 0 0 0 29 27 1 0 0 0 0 27 32 1 6 0 0 0 29 30 1 6 0 0 0 M END " a trifluoronaphthyridone derivative of 7-(3-azabicyclo(3.1.0)hexyl)naphthyridone; has antineoplastic activity f 11 5 4 0 3 2 3 NA 7 2 InChI=1S/C20H15F3N4O3/c21-8-1-2-15(13(22)3-8)27-7-12(20(29)30)17(28)9-4-14(23)19(25-18(9)27)26-5-10-11(6-26)16(10)24/h1-4,7,10-11,16H,5-6,24H2,(H,29,30)/t10-,11+,16+ N[C@H]1[C@@H]2CN(C[C@H]12)C1=C(F)C=C2C(=O)C(=CN(C3=C(F)C=C(F)C=C3)C2=N1)C(O)=O 26 WVPSKSLAZQPAKQ-CDMJZVDBSA-N OFM 2891 C21H21O7P 416.366 3452 3.48 -5.19 563-03-1 72.45 0 guaiacol phosphate " -INDIGO-08151712112D 29 31 0 0 0 0 0 0 0 0999 V2000 0.0000 -3.2120 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7226 -3.6111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -2.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7226 -4.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4371 -4.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0082 -4.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1495 -4.4361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4350 -5.6747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0082 -5.6747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7226 -6.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 2 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 2 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 2 0 0 0 0 15 24 1 0 0 0 0 16 25 2 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 19 27 2 0 0 0 0 20 27 1 0 0 0 0 21 28 1 0 0 0 0 22 29 2 0 0 0 0 23 29 1 0 0 0 0 M END " f 18 3 0 0 0 0 9 NA 7 0 InChI=1S/C21H21O7P/c1-23-16-10-4-7-13-19(16)26-29(22,27-20-14-8-5-11-17(20)24-2)28-21-15-9-6-12-18(21)25-3/h4-15H,1-3H3 COC1=C(OP(=O)(OC2=C(OC)C=CC=C2)OC2=C(OC)C=CC=C2)C=CC=C1 22 ADBFDJQRBQZXAB-UHFFFAOYSA-N 2893 C21H21FN2O4S 416.47 2354 3.97 -4.26 116649-85-5 88.4 0 ramatroban -troban " -INDIGO-08151712112D 29 32 0 0 0 0 0 0 0 0999 V2000 -2.1434 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.4485 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2888 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.8620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.4485 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8404 -3.7340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0154 -3.7340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -6.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -6.0985 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 17 13 1 0 0 0 0 17 14 1 0 0 0 0 15 18 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 1 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 M END " thromboxane A2 receptor antagonist; BAY u 3405 & 3406 are enantiomers of each other f 14 6 1 0 1 1 5 NA 6 2 InChI=1S/C21H21FN2O4S/c22-14-5-8-16(9-6-14)29(27,28)23-15-7-10-20-18(13-15)17-3-1-2-4-19(17)24(20)12-11-21(25)26/h1-6,8-9,15,23H,7,10-13H2,(H,25,26)/t15-/m1/s1 OC(=O)CCN1C2=C(C[C@@H](CC2)NS(=O)(=O)C2=CC=C(F)C=C2)C2=CC=CC=C12 24 LDXDSHIEDAPSSA-OAHLLOKOSA-N 2895 C19H17N3O4S2 415.48 573 -5.45 -5.09 50-59-9 93.42 0 cefaloridine cef- " -INDIGO-08151712112D 29 32 0 0 0 0 0 0 0 0999 V2000 0.7247 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0102 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4392 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7247 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0082 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4392 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0082 -1.5620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8168 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1536 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4392 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8168 -1.5620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7247 -1.1485 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3982 -2.9684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8681 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5313 -1.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5805 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8681 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2457 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2970 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5805 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2457 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9602 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2970 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9602 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2263 -3.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6132 -2.2928 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0575 -3.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2970 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0082 -0.7370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 7 5 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 11 7 1 0 0 0 0 7 12 1 0 0 0 0 7 29 1 6 0 0 0 11 8 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 1 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 22 2 0 0 0 0 19 23 1 0 0 0 0 20 23 2 0 0 0 0 21 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 28 2 0 0 0 0 M CHG 2 2 -1 14 1 M END " A cephalosporin antibiotic. f 9 5 5 0 0 3 6 NA 7 1 InChI=1S/C19H17N3O4S2/c23-14(9-13-5-4-8-27-13)20-15-17(24)22-16(19(25)26)12(11-28-18(15)22)10-21-6-2-1-3-7-21/h1-8,15,18H,9-11H2,(H-,20,23,25,26)/t15-,18-/m1/s1 [O-]C(=O)C1=C(C[N+]2=CC=CC=C2)CS[C@@H]2[C@H](NC(=O)CC3=CC=CS3)C(=O)N12 24 CZTQZXZIADLWOZ-CRAIPNDOSA-N 2896 C24H32O6 416.514 3135 2.37 -3.85 638-94-8 93.06 0 desonide 37 -onide " -INDIGO-08151712112D 34 38 0 0 0 0 0 0 0 0999 V2000 0.3112 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4033 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -3.0769 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7401 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -3.4925 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1373 -3.4925 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4248 -2.2457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1392 -2.6736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -4.3236 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -3.0769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1373 -4.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8497 -3.0769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8497 -2.2457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.7392 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7124 -3.4925 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7124 -4.3236 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -5.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -3.0810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -4.7392 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7124 -5.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -3.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -5.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -4.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -5.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8517 -4.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8517 -5.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5662 -5.9839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -5.1486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -5.1486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1373 -2.6675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0632 -1.4489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6466 -2.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 5 1 0 0 0 0 4 1 1 1 0 0 0 6 4 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 1 0 0 0 10 6 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 32 1 1 0 0 0 8 14 1 0 0 0 0 10 12 1 0 0 0 0 15 10 1 0 0 0 0 10 29 1 6 0 0 0 16 11 1 0 0 0 0 13 14 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 30 1 1 0 0 0 17 16 1 0 0 0 0 16 19 1 1 0 0 0 17 20 1 0 0 0 0 17 31 1 6 0 0 0 18 21 1 0 0 0 0 20 22 1 1 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 21 23 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 25 27 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 M END " A nonfluorinated corticosteroid anti-inflammatory agent used topically for DERMATOSES. f 0 18 6 0 0 2 2 NA 6 2 InChI=1S/C24H32O6/c1-21(2)29-19-10-16-15-6-5-13-9-14(26)7-8-22(13,3)20(15)17(27)11-23(16,4)24(19,30-21)18(28)12-25/h7-9,15-17,19-20,25,27H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,20+,22-,23-,24+/m0/s1 CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO 26 35 WBGKWQHBNHJJPZ-LECWWXJVSA-N OFP 2897 C24H32O6 416.514 1770 2.28 -4.33 53-36-1 100.9 0 methylprednisolone acetate 53 -pred- " -INDIGO-08151712112D 33 36 0 0 0 0 0 0 0 0999 V2000 0.3522 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 -3.2150 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3522 -4.0484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0669 -2.7993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3604 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3604 -4.4641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7795 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -2.3877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7795 -3.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -3.2150 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0730 -4.0484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3604 -5.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3502 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 -2.8034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -4.4641 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0730 -5.7112 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4962 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -5.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -6.5364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2109 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -5.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2109 -4.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9255 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2109 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2109 -5.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9255 -5.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3604 -3.6388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 -4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 33 1 6 0 0 0 4 8 1 1 0 0 0 4 9 1 6 0 0 0 4 10 1 0 0 0 0 11 5 1 0 0 0 0 12 6 1 0 0 0 0 6 13 1 0 0 0 0 6 31 1 1 0 0 0 7 10 1 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 12 11 1 0 0 0 0 11 16 1 1 0 0 0 12 17 1 0 0 0 0 12 32 1 6 0 0 0 18 13 1 0 0 0 0 14 19 1 0 0 0 0 17 20 1 1 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 21 1 0 0 0 0 18 23 1 6 0 0 0 19 24 1 0 0 0 0 21 25 2 0 0 0 0 22 26 2 0 0 0 0 24 27 1 0 0 0 0 24 28 2 0 0 0 0 25 29 1 0 0 0 0 26 29 1 0 0 0 0 29 30 2 0 0 0 0 M END " Methylprednisolone derivative that is used as an anti-inflammatory agent for the treatment of ALLERGY and ALLERGIC RHINITIS; ASTHMA; and BURSITIS; and for the treatment of ADRENAL INSUFFICIENCY. f 0 17 7 0 0 3 4 NA 6 2 InChI=1S/C24H32O6/c1-13-9-16-17-6-8-24(29,20(28)12-30-14(2)25)23(17,4)11-19(27)21(16)22(3)7-5-15(26)10-18(13)22/h5,7,10,13,16-17,19,21,27,29H,6,8-9,11-12H2,1-4H3/t13-,16-,17-,19-,21+,22-,23-,24-/m0/s1 C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)COC(C)=O)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12 24 45 PLBHSZGDDKCEHR-LFYFAGGJSA-N OFP 2898 C23H32N2O5 416.518 2356 1.54 -4.03 87333-19-5 95.94 0 ramipril 116 -pril " -INDIGO-08151712112D 32 34 0 0 0 0 0 0 0 0999 V2000 -1.4351 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0082 -2.3788 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4351 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1495 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7226 -2.7903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0082 -1.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5784 -2.7985 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1495 -1.9735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4371 -2.3788 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5784 -1.9735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0094 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4351 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8640 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1516 -2.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4371 -1.5108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2929 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0094 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7226 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4351 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1516 -1.0973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7226 -1.0973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5805 -2.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5805 -3.6153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2970 -2.3788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5805 -1.0973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2970 -4.0288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0094 -2.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0094 -3.6153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5784 -1.1485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5784 -3.6235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 7 4 1 0 0 0 0 8 4 1 0 0 0 0 9 5 1 6 0 0 0 10 7 1 0 0 0 0 7 11 1 0 0 0 0 7 32 1 6 0 0 0 8 12 1 1 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 10 31 1 6 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 15 22 2 0 0 0 0 16 17 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 26 29 2 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 M END " A long-acting angiotensin-converting enzyme inhibitor. It is a prodrug that is transformed in the liver to its active metabolite ramiprilat. f 6 14 3 0 0 3 10 NA 7 2 InChI=1S/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28)/t15-,17-,18-,19-,20-/m0/s1 CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1[C@H]2CCC[C@H]2C[C@H]1C(O)=O 20 54 HDACQVRGBOVJII-JBDAPHQKSA-N OFP 2899 C22H32N4O4 416.521 927 -7.11 -6.02 17299-00-2 66.84 0 distigmine -stigmine " -INDIGO-08151712112D 30 31 0 0 0 0 0 0 0 0999 V2000 -3.5722 -2.3855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8581 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2862 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1441 -2.3855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8581 -1.1478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0023 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2862 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4301 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1441 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7142 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0023 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7161 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4283 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7142 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4260 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1400 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8540 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5681 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8540 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5681 -3.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2821 -1.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2821 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9982 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2821 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7122 -3.6213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9982 -4.8590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4262 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7122 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 2 0 0 0 0 28 30 1 0 0 0 0 M CHG 2 10 1 27 1 M END " f 10 10 2 0 0 2 11 NA 8 0 InChI=1S/C22H32N4O4/c1-23-13-9-11-19(17-23)29-21(27)25(3)15-7-5-6-8-16-26(4)22(28)30-20-12-10-14-24(2)18-20/h9-14,17-18H,5-8,15-16H2,1-4H3/q+2 CN(CCCCCCN(C)C(=O)OC1=C[N+](C)=CC=C1)C(=O)OC1=C[N+](C)=CC=C1 18 AHZBEVXBKNYXPU-UHFFFAOYSA-N 4923 5140 145155-23-3 interferon beta-1b 2 A non-glycosylated form of interferon beta-1 that has a serine at position 17. It is used in the treatment of both RELAPSING-REMITTING MULTIPLE SCLEROSIS and CHRONIC PROGRESSIVE MULTIPLE SCLEROSIS. A possible role for IFNs in prophylaxis or early treatment of COVID-19 has been suggested to compensate for possibly insufficient endogenous IFN production. However, the efficacy and safety of IFNs for treatment or prevention of COVID-19 were not established. f NA 2 4924 5141 105857-23-6 alteplase 3 -ase A proteolytic enzyme in the serine protease family found in many tissues which converts PLASMINOGEN to FIBRINOLYSIN. It has fibrin-binding activity and is immunologically different from UROKINASE-TYPE PLASMINOGEN ACTIVATOR. The primary sequence, composed of 527 amino acids, is identical in both the naturally occurring and synthetic proteases. Is currently clinical tested as treatment for COVID-19 patients. f NA 2 3785 C65H96N16O12S2 1357.7 2954 2.09 -5.43 161982-62-3 465.4 3 depreotide -tide " -INDIGO-08151712122D 96100 0 0 0 0 0 0 0 0999 V2000 0.5874 2.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1271 2.5556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5561 3.3806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9850 2.5556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9850 0.9056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5561 0.0806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3018 2.5556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5874 1.3181 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3018 0.9056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1271 0.9056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3018 1.7306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0163 1.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7308 0.9056 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4452 1.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1597 0.9056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8742 1.3181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1597 0.0806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5887 0.9056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7321 1.3181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8755 0.9056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0189 1.3181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.4478 -0.3319 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8416 3.7931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1271 3.3806 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8416 2.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8416 4.6181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5874 3.7931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3018 5.8556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3018 5.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5874 6.2681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1271 5.8556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1271 5.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5874 4.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9850 3.3806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2705 4.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9850 5.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6995 4.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4139 5.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4139 5.8556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1284 6.2681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6995 6.2681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9850 5.8556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2705 3.7931 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6995 3.7931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6995 1.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4139 2.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1284 2.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2146 1.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0216 1.1510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4341 1.8655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8821 2.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1370 3.2632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9440 3.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4960 2.8217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2411 2.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6995 2.1431 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4139 0.9056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2705 -0.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4139 -1.5694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6995 -1.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6995 -0.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9850 0.0806 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1284 -2.8069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4139 -2.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2705 -1.1569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1271 0.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5561 -1.5694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8416 -0.3319 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1271 -1.5694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8416 -1.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5874 -0.3319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0176 0.9056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3031 2.1431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3031 1.3181 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0176 0.0806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1610 1.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1610 -1.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1610 -0.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4465 0.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4465 0.9056 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8755 -2.3944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8755 -1.5694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1610 2.1431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3044 0.9056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5900 2.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3044 2.5556 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.5900 1.3181 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.3044 0.0806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7334 0.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8768 1.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1623 0.9056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4478 1.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7334 0.9056 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.3057 1.3181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.5912 0.9056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0189 -0.3319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 23 3 1 0 0 0 0 34 4 1 0 0 0 0 45 5 1 0 0 0 0 58 6 1 0 0 0 0 1 7 2 0 0 0 0 1 8 1 0 0 0 0 8 9 1 6 0 0 0 8 10 1 0 0 0 0 8 11 1 1 0 0 0 10 66 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 72 19 1 0 0 0 0 76 20 1 0 0 0 0 84 21 1 0 0 0 0 89 22 1 0 0 0 0 24 2 1 6 0 0 0 24 27 1 0 0 0 0 27 33 1 0 0 0 0 33 29 2 0 0 0 0 29 28 1 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 33 32 1 0 0 0 0 24 23 1 0 0 0 0 23 26 2 0 0 0 0 2 25 1 0 0 0 0 43 3 1 6 0 0 0 43 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 2 0 0 0 0 36 42 1 0 0 0 0 43 34 1 0 0 0 0 34 44 2 0 0 0 0 56 4 1 1 0 0 0 56 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 47 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 50 55 1 0 0 0 0 56 45 1 0 0 0 0 45 57 2 0 0 0 0 63 64 1 0 0 0 0 64 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 5 1 6 0 0 0 62 58 1 0 0 0 0 58 65 2 0 0 0 0 69 70 1 0 0 0 0 70 67 1 0 0 0 0 70 68 1 0 0 0 0 68 6 1 6 0 0 0 68 66 1 0 0 0 0 66 71 2 0 0 0 0 18 74 1 0 0 0 0 74 73 1 6 0 0 0 74 72 1 0 0 0 0 72 75 2 0 0 0 0 81 82 1 0 0 0 0 82 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 19 1 6 0 0 0 80 76 1 0 0 0 0 76 83 2 0 0 0 0 87 20 1 1 0 0 0 87 85 1 0 0 0 0 85 86 1 0 0 0 0 87 84 1 0 0 0 0 84 88 2 0 0 0 0 94 95 1 0 0 0 0 95 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 21 1 1 0 0 0 93 89 1 0 0 0 0 89 96 2 0 0 0 0 M END " f 20 34 11 0 0 11 34 NA 28 16 InChI=1S/C65H96N16O12S2/c1-38(2)55-64(92)76-49(26-30-95-37-54(83)72-35-44(69)57(85)74-47(20-10-13-28-67)58(86)79-52(36-94)62(90)73-46(56(70)84)19-9-12-27-66)65(93)81(3)53(32-39-15-5-4-6-16-39)63(91)78-50(31-40-22-24-42(82)25-23-40)60(88)77-51(33-41-34-71-45-18-8-7-17-43(41)45)61(89)75-48(59(87)80-55)21-11-14-29-68/h4-8,15-18,22-25,34,38,44,46-53,55,71,82,94H,9-14,19-21,26-33,35-37,66-69H2,1-3H3,(H2,70,84)(H,72,83)(H,73,90)(H,74,85)(H,75,89)(H,76,92)(H,77,88)(H,78,91)(H,79,86)(H,80,87)/t44-,46-,47-,48-,49-,50-,51+,52-,53-,55-/m0/s1 CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](CCSCC(=O)NC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(N)=O)NC1=O 47 XXXSJQLZVNKRKX-YQRDHHIGSA-N 2900 C21H32N6O3 416.526 114 2.13 -3.22 71195-58-9 81.05 0 alfentanil 3 -fentanil " -INDIGO-08151712112D 30 32 0 0 0 0 0 0 0 0999 V2000 2.3358 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6193 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0502 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0502 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6193 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6193 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6193 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9048 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0502 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7647 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7647 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9048 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9048 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1904 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7647 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4791 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1842 -1.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1904 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4791 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5241 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2385 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9529 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2191 -4.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6060 -3.1178 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7462 -5.0707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0502 -4.3952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2897 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7667 -4.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4812 -4.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 2 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 28 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 M END " A short-acting opioid anesthetic and analgesic derivative of FENTANYL. It produces an early peak analgesic effect and fast recovery of consciousness. Alfentanil is effective as an anesthetic during surgery, for supplementation of analgesia during surgical procedures, and as an analgesic for critically ill patients. f 6 13 2 0 0 2 9 NA 9 0 InChI=1S/C21H32N6O3/c1-4-19(28)27(18-9-7-6-8-10-18)21(17-30-3)11-13-24(14-12-21)15-16-26-20(29)25(5-2)22-23-26/h6-10H,4-5,11-17H2,1-3H3 CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O 18 3 IDBPHNDTYPBSNI-UHFFFAOYSA-N OFP 2901 C24H32O4S 416.58 2475 2.83999991416931 -5.32 52-01-7 60.44 0 spironolactone 163 -renone " -INDIGO-08151712112D 32 36 0 0 0 0 0 0 0 0999 V2000 1.0955 -2.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3167 -3.1064 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0293 -2.6907 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3167 -3.9398 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6041 -2.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7419 -3.1064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7030 -2.2054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3863 -2.2054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7419 -3.9398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6041 -4.3555 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1085 -3.1064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6443 -1.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1085 -3.9398 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6041 -5.1869 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9631 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8211 -4.3555 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3187 -5.5985 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1085 -5.6026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8211 -3.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8211 -5.1869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5338 -3.9398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0334 -5.1869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5338 -5.6026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2484 -4.3555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7481 -5.5985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0334 -4.3617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2484 -5.1869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9631 -5.5985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3167 -4.7651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6041 -3.5303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1085 -4.7651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 1 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 10 4 1 0 0 0 0 4 30 1 6 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 15 10 1 0 0 0 0 10 31 1 1 0 0 0 14 11 1 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 14 17 1 0 0 0 0 14 32 1 6 0 0 0 15 18 1 6 0 0 0 15 19 1 0 0 0 0 17 20 1 1 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 19 21 1 0 0 0 0 21 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 23 27 2 0 0 0 0 24 28 1 0 0 0 0 25 28 1 0 0 0 0 28 29 2 0 0 0 0 M END " A potassium sparing diuretic that acts by antagonism of aldosterone in the distal renal tubules. It is used mainly in the treatment of refractory edema in patients with congestive heart failure, nephrotic syndrome, or hepatic cirrhosis. Its effects on the endocrine system are utilized in the treatments of hirsutism and acne but they can lead to adverse effects. (From Martindale, The Extra Pharmacopoeia, 30th ed, p827) f 0 19 5 0 0 3 2 NA 4 0 InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1 CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]33CCC(=O)O3)[C@H]12 28 115 LXMSZDCAJNLERA-ZHYRCANASA-N OFP 2902 C27H44O 384.648 2840 9.48 -6.01 67-97-0 20.23 1 colecalciferol 141 calci- " -INDIGO-08151712112D 29 31 0 0 1 0 0 0 0 0999 V2000 -4.8525 -1.6761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1381 -1.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1381 -0.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4236 -1.6761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7091 -1.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9947 -1.6761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2802 -1.2636 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2802 -0.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5657 -1.6761 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4795 -2.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3275 -2.6681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7400 -1.9537 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1880 -1.3406 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4251 -0.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4429 -0.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2499 -0.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8019 -0.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5470 -1.7821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0990 -2.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9060 -2.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4580 -2.8368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2650 -2.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8170 -3.2784 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6240 -3.1069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5621 -4.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7551 -4.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2031 -3.6214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3961 -3.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3234 -2.5370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 1 0 0 0 9 7 1 6 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 11 1 0 0 0 0 12 13 1 0 0 0 0 9 13 1 0 0 0 0 13 14 1 6 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 12 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 1 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 21 27 1 0 0 0 0 27 28 2 0 0 0 0 12 29 1 1 0 0 0 M END " Derivative of 7-dehydroxycholesterol formed by ULTRAVIOLET RAYS breaking of the C9-C10 bond. It differs from ERGOCALCIFEROL in having a single bond between C22 and C23 and lacking a methyl group at C24. Some experts recommend maintaining recommended levels of vitamin D intake during the COVID-19 pandemic to maintain bone and muscle health and avoid deficiency. Efficacy of vitamin D supplementation in the prevention or treatment of COVID-19 has not been established. f 0 21 6 0 0 0 6 NA 1 1 InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1 CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C 16 134 QYSXJUFSXHHAJI-YRZJJWOYSA-N OFP 2903 C27H44O3 416.646 2426 5.92 -4.69 55721-11-4 60.69 1 secalciferol " -INDIGO-08151712112D 32 34 0 0 0 0 0 0 0 0999 V2000 -0.8045 -6.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0174 -5.2734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0174 -4.4484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4115 -5.2734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7319 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7319 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3009 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1259 -5.6869 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4115 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4463 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7319 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4463 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8404 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1259 -6.5119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4463 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5548 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2713 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2713 -5.2734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9837 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2713 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9858 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2713 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9837 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7002 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9837 -1.5620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7002 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9858 -6.5119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7002 -6.0984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7002 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9837 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0174 -3.6234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1986 -6.0697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 31 1 1 0 0 0 8 4 1 0 0 0 0 4 9 1 1 0 0 0 4 32 1 1 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 1 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 13 16 1 0 0 0 0 15 17 2 0 0 0 0 18 16 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 1 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 25 20 1 0 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 21 28 1 0 0 0 0 24 29 1 0 0 0 0 25 29 1 0 0 0 0 25 30 1 6 0 0 0 M END " f 0 21 6 0 0 0 6 NA 3 3 InChI=1S/C27H44O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h10-11,19,22-25,28-30H,1,6-9,12-17H2,2-5H3/b20-10+,21-11-/t19-,22+,23-,24+,25-,27-/m1/s1 C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C 16 FCKJYANJHNLEEP-XRWYNYHCSA-N 2909 C22H31N3O5 417.506 651 1.5 -2.92 23887-46-9 71.55 0 cinepazide " -INDIGO-08151712112D 30 32 0 0 0 0 0 0 0 0999 V2000 3.9306 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2141 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2141 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9306 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2141 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9306 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9306 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2775 -3.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6143 -3.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5437 -4.4874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3748 -4.4874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 10 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 30 1 0 0 0 0 M END " f 6 12 4 0 0 2 7 NA 8 0 InChI=1S/C22H31N3O5/c1-28-18-14-17(15-19(29-2)22(18)30-3)6-7-20(26)25-12-10-23(11-13-25)16-21(27)24-8-4-5-9-24/h6-7,14-15H,4-5,8-13,16H2,1-3H3/b7-6+ COC1=CC(\C=C\C(=O)N2CCN(CC(=O)N3CCCC3)CC2)=CC(OC)=C1OC 19 RCUDFXMNPQNBDU-VOTSOKGWSA-N 2904 C27H44O3 416.646 2066 5.69 -4.79 131918-61-1 60.69 1 paricalcitol 72 -calci- " -INDIGO-08151712112D 30 32 0 0 1 0 0 0 0 0999 V2000 0.1536 1.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 0.7541 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2054 0.9256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4604 1.7103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2673 1.8818 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8194 1.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5223 2.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7772 3.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3069 2.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7376 2.9214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -0.0305 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6284 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -1.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -1.1104 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6411 -0.2854 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5549 0.5350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -2.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 -3.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 -4.8229 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4990 -5.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -5.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -4.8229 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6411 -5.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -3.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 6 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 11 2 1 6 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 13 1 6 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 6 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 14 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 1 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 6 0 0 0 28 30 1 0 0 0 0 23 30 1 0 0 0 0 M END " suppressed immunoglobulin production & thymic lymphocyte proliferation in vivo f 0 21 6 0 0 0 5 NA 3 3 InChI=1S/C27H44O3/c1-18(8-9-19(2)26(3,4)30)24-12-13-25-21(7-6-14-27(24,25)5)11-10-20-15-22(28)17-23(29)16-20/h8-11,18-19,22-25,28-30H,6-7,12-17H2,1-5H3/b9-8+,21-11+/t18-,19+,22-,23-,24-,25+,27-/m1/s1 C[C@H](\C=C\[C@H](C)C(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C[C@H](O)C1 16 24 BPKAHTKRCLCHEA-UBFJEZKGSA-N OFP 2905 C27H44O3 416.646 466 6.04 -4.8 32222-06-3 60.69 1 calcitriol 48 calci- " -INDIGO-08151712112D 32 34 0 0 0 0 0 0 0 0999 V2000 -0.4483 -6.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6612 -5.2734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6612 -4.4484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7677 -5.2734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3736 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3736 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4821 -5.6870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7677 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0901 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3736 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0901 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1986 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4821 -6.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0881 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9131 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9131 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6275 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6296 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9131 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3420 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6296 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3440 -2.7984 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6296 -1.5620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0564 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3420 -6.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0564 -6.0984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0585 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3440 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6296 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6612 -3.6234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5548 -6.0698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 31 1 1 0 0 0 8 4 1 0 0 0 0 4 9 1 1 0 0 0 4 32 1 1 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 1 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 13 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 23 19 1 0 0 0 0 24 20 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 23 28 1 1 0 0 0 23 29 1 0 0 0 0 24 29 1 0 0 0 0 24 30 1 6 0 0 0 M END " The physiologically active form of vitamin D. It is formed primarily in the kidney by enzymatic hydroxylation of 25-hydroxycholecalciferol (CALCIFEDIOL). Its production is stimulated by low blood calcium levels and parathyroid hormone. Calcitriol increases intestinal absorption of calcium and phosphorus, and in concert with parathyroid hormone increases bone resorption. f 0 21 6 0 0 0 6 NA 3 3 InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1 C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C 16 33 GMRQFYUYWCNGIN-NKMMMXOESA-N OFP 2907 C21H18F3N3O3 417.388 2584 0.93 -4.46 108319-06-8 72.88 0 temafloxacin -floxacin " -INDIGO-08151712112D 30 33 0 0 0 0 0 0 0 0999 V2000 1.0706 -6.5242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -5.6992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -5.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7830 -5.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -4.4525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 -5.6992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -5.6951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7830 -4.4525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -4.0369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -5.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2119 -5.2836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -6.5201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -4.4525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7830 -5.6951 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7830 -4.0390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -3.2119 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7830 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -4.4525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -2.8025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2119 -4.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -0.7370 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2119 -3.2140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9266 -4.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 2 0 0 0 0 8 9 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 21 25 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 27 24 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 M END " t 12 5 4 0 3 2 3 NA 6 2 InChI=1S/C21H18F3N3O3/c1-11-9-26(5-4-25-11)19-8-18-13(7-16(19)24)20(28)14(21(29)30)10-27(18)17-3-2-12(22)6-15(17)23/h2-3,6-8,10-11,25H,4-5,9H2,1H3,(H,29,30) CC1CN(CCN1)C1=C(F)C=C2C(=O)C(=CN(C2=C1)C1=C(F)C=C(F)C=C1)C(O)=O 23 QKDHBVNJCZBTMR-UHFFFAOYSA-N 2908 C24H19NO6 417.417 382 2.8 -5.5 14008-48-1 90.93 0 bisoxatin acetate " -INDIGO-08151712112D 31 34 0 0 0 0 0 0 0 0999 V2000 -0.0061 -0.7390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7206 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7206 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 -2.3993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7206 -3.0892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4351 -3.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -3.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -2.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 -4.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -4.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.6214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7206 -4.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7206 -5.5642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.6194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4351 -5.9777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1557 -5.5765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4351 -6.8027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -3.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.3829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 14 20 2 0 0 0 0 15 21 2 0 0 0 0 16 22 2 0 0 0 0 17 22 1 0 0 0 0 18 23 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 2 0 0 0 0 27 30 1 0 0 0 0 27 31 2 0 0 0 0 M END " f 18 3 3 0 0 3 6 NA 7 1 InChI=1S/C24H19NO6/c1-15(26)29-19-11-7-17(8-12-19)24(18-9-13-20(14-10-18)30-16(2)27)23(28)25-21-5-3-4-6-22(21)31-24/h3-14H,1-2H3,(H,25,28) CC(=O)OC1=CC=C(C=C1)C1(OC2=C(NC1=O)C=CC=C2)C1=CC=C(OC(C)=O)C=C1 28 ZCBJDQBSLZREAA-UHFFFAOYSA-N 253 C2Cl4 165.82 3587 3.48 -2.7 127-18-4 0 tetrachloroethylene " -INDIGO-08151712092D 6 5 0 0 0 0 0 0 0 0999 V2000 1.2375 0.7145 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.7145 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.7145 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.7145 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 M END " A chlorinated hydrocarbon used as an industrial solvent and cooling liquid in electrical transformers. It is a potential carcinogen. f 0 0 2 0 4 0 0 NA 0 0 InChI=1S/C2Cl4/c3-1(4)2(5)6 ClC(Cl)=C(Cl)Cl 1 CYTYCFOTNPOANT-UHFFFAOYSA-N 2910 C22H31N3O5 417.506 641 1.47 -2.59 88768-40-5 99.18 0 cilazapril -pril " -INDIGO-08151712112D 30 32 0 0 0 0 0 0 0 0999 V2000 3.2161 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9306 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.9735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4996 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9285 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9285 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2130 -3.9736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -2.3870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3839 -3.9736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -2.3870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0727 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5037 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5037 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5037 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9326 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9326 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 1 1 6 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 13 8 1 0 0 0 0 9 10 1 0 0 0 0 11 14 1 0 0 0 0 13 15 1 6 0 0 0 13 16 1 0 0 0 0 14 16 1 0 0 0 0 17 15 1 6 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 26 29 2 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 M END " One of the ANGIOTENSIN-CONVERTING ENZYME INHIBITORS (ACE inhibitors) used for hypertension. It is a prodrug that is hydrolyzed after absorption to its main metabolite cilazaprilat. f 6 13 3 0 0 3 9 NA 8 2 InChI=1S/C22H31N3O5/c1-2-30-22(29)18(13-12-16-8-4-3-5-9-16)23-17-10-6-14-24-15-7-11-19(21(27)28)25(24)20(17)26/h3-5,8-9,17-19,23H,2,6-7,10-15H2,1H3,(H,27,28)/t17-,18-,19-/m0/s1 CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O 20 HHHKFGXWKKUNCY-FHWLQOOXSA-N 2911 C21H26N2O7 418.446 1937 4 -4.54 66085-59-4 117 0 nimodipine 12 -dipine " -INDIGO-08151712112D 30 31 0 0 0 0 0 0 0 0999 V2000 0.3583 -4.3092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.8957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -5.1342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.8957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7933 -4.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -4.3092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7933 -5.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -2.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -5.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -3.8957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5077 -5.5334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -3.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -3.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.8342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2222 -5.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -0.7472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -0.7472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4995 -2.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -2.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.4207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5077 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.0707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -1.8342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2222 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5077 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.8957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -2.6592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 6 4 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 12 15 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 2 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 2 0 0 0 0 19 24 1 0 0 0 0 22 25 1 0 0 0 0 22 26 2 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 M CHG 2 25 1 30 -1 M END " A calcium channel blockader with preferential cerebrovascular activity. It has marked cerebrovascular dilating effects and lowers blood pressure. t 6 9 6 0 0 2 10 NA 9 1 InChI=1S/C21H26N2O7/c1-12(2)30-21(25)18-14(4)22-13(3)17(20(24)29-10-9-28-5)19(18)15-7-6-8-16(11-15)23(26)27/h6-8,11-12,19,22H,9-10H2,1-5H3 COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C 17 10 UIAGMCDKSXEBJQ-UHFFFAOYSA-N OFP 2971 C24H33N3O2S 427.61 933 3.59 -4.12 2470-73-7 39.18 0 dixyrazine " -INDIGO-08151712112D 30 33 0 0 0 0 0 0 0 0999 V2000 -4.2868 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -0.8250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 7 14 1 0 0 0 0 14 15 1 0 0 0 0 4 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 17 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 M END " t 12 12 0 0 0 0 9 NA 5 1 InChI=1S/C24H33N3O2S/c1-20(18-26-12-10-25(11-13-26)14-16-29-17-15-28)19-27-21-6-2-4-8-23(21)30-24-9-5-3-7-22(24)27/h2-9,20,28H,10-19H2,1H3 CC(CN1CCN(CCOCCO)CC1)CN1C2=CC=CC=C2SC2=C1C=CC=C2 20 MSYUMPGNGDNTIQ-UHFFFAOYSA-N 2912 C25H38O5 418.574 2445 4.48 -4.53 79902-63-9 72.83 0 simvastatin 335 -vastatin " -INDIGO-08151712112D 31 33 0 0 0 0 0 0 0 0999 V2000 -0.7145 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.4485 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1434 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -4.8641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4269 -4.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -5.6952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -4.4485 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4269 -5.6952 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8578 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -6.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -6.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -4.8641 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1413 -6.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -5.6952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -4.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -2.3870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1413 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -1.1485 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7124 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8558 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -4.0391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 1 1 6 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 6 11 1 0 0 0 0 12 6 1 0 0 0 0 6 31 1 1 0 0 0 13 7 1 0 0 0 0 8 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 2 0 0 0 0 12 17 1 1 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 13 19 1 6 0 0 0 15 20 2 0 0 0 0 17 21 1 0 0 0 0 18 20 1 0 0 0 0 18 22 1 1 0 0 0 23 21 1 1 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 26 24 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 6 0 0 0 26 29 1 0 0 0 0 27 29 1 0 0 0 0 27 30 2 0 0 0 0 M END " A derivative of LOVASTATIN and potent competitive inhibitor of 3-hydroxy-3-methylglutaryl coenzyme A reductase (HYDROXYMETHYLGLUTARYL COA REDUCTASES), which is the rate-limiting enzyme in cholesterol biosynthesis. It may also interfere with steroid hormone production. Due to the induction of hepatic LDL RECEPTORS, it increases breakdown of LDL CHOLESTEROL. f 0 19 6 0 0 2 7 NA 5 1 InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1 CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12 19 146 RYMZZMVNJRMUDD-HGQWONQESA-N OFP 2913 C26H42O4 418.618 1638 4.17 -4.45 103909-75-7 69.92 0 maxacalcitol -calci- " -INDIGO-08151712112D 32 34 0 0 0 0 0 0 0 0999 V2000 -0.0901 -6.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3030 -5.2734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3030 -4.4484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1259 -5.2734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0174 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0174 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4135 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8404 -5.6869 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1259 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7339 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0174 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7339 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8404 -6.5119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5548 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7319 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5548 -6.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5569 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2693 -6.5119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2734 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5569 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9837 -6.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2734 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9858 -2.7984 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2734 -1.5620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6982 -6.5119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9837 -7.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6982 -7.3369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7002 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9858 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2734 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3030 -3.6234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9130 -6.0698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 31 1 1 0 0 0 8 4 1 0 0 0 0 4 9 1 1 0 0 0 4 32 1 1 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 6 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 13 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 23 19 1 0 0 0 0 24 20 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 23 28 1 1 0 0 0 23 29 1 0 0 0 0 24 29 1 0 0 0 0 24 30 1 6 0 0 0 M END " f 0 20 6 0 0 0 6 NA 4 3 InChI=1S/C26H42O4/c1-17-20(15-21(27)16-24(17)28)9-8-19-7-6-12-26(5)22(10-11-23(19)26)18(2)30-14-13-25(3,4)29/h8-9,18,21-24,27-29H,1,6-7,10-16H2,2-5H3/b19-8+,20-9-/t18-,21+,22+,23-,24-,26+/m0/s1 C[C@H](OCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C 16 DTXXSJZBSTYZKE-ZDQKKZTESA-N 4936 5152 80295-38-1 conestat alfa 4 recombinant human complement component 1 (C1) esterase inhibitor (rhC1INH), is an analogue of human C1INH and is obtained from the milk of rabbits expressing the gene encoding for human C1INH, the amino acid sequence of conestat alfa is identical to that of endogenous C1INH f NA 4 4964 5176 885051-90-1 pegloticase 2 -ase a recombinant uricase and achieves its therapeutic effect by catalyzing the oxidation of uric acid to allantoin, thereby lowering serum uric acid f NA 2 4965 5177 140608-64-6 muromonab-CD3 a murine monoclonal antibody to the CD3 antigen of human T cells which functions as an immunosuppressant f NA 4966 5178 1270012-79-7 efmoroctocog alfa -cog consists of factor VIII fused to the Fc domain of IgG1; for treatment of hemophilia A f NA 2914 C23H31ClN2O3 418.96 1104 3.82 -3.81 17692-34-1 45.17 0 etodroxizine -izine " -INDIGO-08151712112D 30 32 0 0 0 0 0 0 0 0999 V2000 -2.8569 -3.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1427 -3.6223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5732 -3.6223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8569 -2.3862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4285 -3.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1427 -4.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5732 -4.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2854 -3.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5732 -1.9728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -1.9728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7142 -3.6223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4285 -4.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2854 -4.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0017 -3.6223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5732 -1.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -1.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7142 -4.4471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0017 -4.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8569 -0.7367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7159 -4.8605 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7142 -4.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4285 -4.8605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1427 -4.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8569 -4.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5712 -4.4471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2854 -4.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9996 -4.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7139 -4.8605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1425 -2.7985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 1 30 1 0 0 0 0 M END " t 12 11 0 0 1 0 11 NA 5 1 InChI=1S/C23H31ClN2O3/c24-22-8-6-21(7-9-22)23(20-4-2-1-3-5-20)26-12-10-25(11-13-26)14-16-28-18-19-29-17-15-27/h1-9,23,27H,10-19H2 OCCOCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1 16 VUFOCTSXHUWGPW-UHFFFAOYSA-N 2915 C26H27ClN2O 418.97 1592 7.29 -5.7 23047-25-8 23.55 1 lofepramine -pramine " -INDIGO-08151712112D 30 33 0 0 0 0 0 0 0 0999 V2000 -1.7892 -3.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0747 -3.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -2.7554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0747 -4.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0768 -2.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -5.2304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0768 -1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3644 -2.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -2.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -4.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -6.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3736 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3644 -1.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3480 -2.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2048 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -1.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 -2.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -5.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3480 -1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 -1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -6.0554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -4.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -3.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4995 -5.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4995 -3.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 -4.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 -3.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9264 -3.5804 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 2 0 0 0 0 12 20 1 0 0 0 0 14 17 1 0 0 0 0 15 21 1 0 0 0 0 16 21 2 0 0 0 0 18 22 2 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 M END " A psychotropic IMIPRAMINE derivative that acts as a tricyclic antidepressant and possesses few anticholinergic properties. It is metabolized to DESIPRAMINE. f 18 7 1 0 1 1 7 NA 3 0 InChI=1S/C26H27ClN2O/c1-28(19-26(30)22-13-15-23(27)16-14-22)17-6-18-29-24-9-4-2-7-20(24)11-12-21-8-3-5-10-25(21)29/h2-5,7-10,13-16H,6,11-12,17-19H2,1H3 CN(CCCN1C2=CC=CC=C2CCC2=C1C=CC=C2)CC(=O)C1=CC=C(Cl)C=C1 23 SAPNXPWPAUFAJU-UHFFFAOYSA-N 2916 C16H26CaN5O8 456.49 467 128326-81-8 caldiamide f NA 2917 C21H23BrFNO2 420.322 407 4 -4.76 10457-90-6 40.54 0 bromperidol -peridol " -INDIGO-08151712112D 26 28 0 0 0 0 0 0 0 0999 V2000 -2.1454 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0032 -4.8620 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -0.7370 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M END " bromine-substituted for chlorine in haloperidol; RN given refers to unlabeled parent cpd; structure f 12 8 1 0 2 1 6 NA 3 1 InChI=1S/C21H23BrFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2 OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Br)C=C1 17 RKLNONIVDFXQRX-UHFFFAOYSA-N 2918 C24H24N2O5 420.465 204 2.76 -5.31 87344-06-7 86.63 0 amtolmetin guacil " -INDIGO-08151712112D 31 33 0 0 0 0 0 0 0 0999 V2000 2.4545 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4545 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1690 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0870 -3.1199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4719 -4.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1690 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8855 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0870 -2.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4033 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6408 -4.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8855 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5979 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3112 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5979 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0256 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3124 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7401 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0256 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4545 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1690 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1690 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8834 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8834 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5979 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8834 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5979 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3144 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5979 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3124 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3144 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 12 15 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 29 2 0 0 0 0 27 30 1 0 0 0 0 28 31 2 0 0 0 0 29 31 1 0 0 0 0 M END " f 16 5 3 0 0 3 9 NA 7 1 InChI=1S/C24H24N2O5/c1-16-8-10-17(11-9-16)24(29)19-13-12-18(26(19)2)14-22(27)25-15-23(28)31-21-7-5-4-6-20(21)30-3/h4-13H,14-15H2,1-3H3,(H,25,27) COC1=C(OC(=O)CNC(=O)CC2=CC=C(N2C)C(=O)C2=CC=C(C)C=C2)C=CC=C1 22 CWJNMKKMGIAGDK-UHFFFAOYSA-N 2919 C22H32N2O6 420.506 1372 0.05 -3.33 3215-70-1 145.44 1 hexoprenaline -prenaline " -INDIGO-08151712112D 30 31 0 0 0 0 0 0 0 0999 V2000 -3.9282 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2141 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9282 -1.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6422 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -2.7968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6422 -4.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3562 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3562 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0702 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3562 -5.2703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0702 -4.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7843 -4.4458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -3.2100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2141 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9282 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9282 -4.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6422 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6422 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3582 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3582 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0702 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3582 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0702 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7843 -1.5610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 26 29 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 M END " Stimulant of adrenergic beta 2 receptors. It is used as a bronchodilator, antiasthmatic agent, and tocolytic agent. f 12 10 0 0 0 0 13 NA 8 8 InChI=1S/C22H32N2O6/c25-17-7-5-15(11-19(17)27)21(29)13-23-9-3-1-2-4-10-24-14-22(30)16-6-8-18(26)20(28)12-16/h5-8,11-12,21-30H,1-4,9-10,13-14H2 OC(CNCCCCCCNCC(O)C1=CC(O)=C(O)C=C1)C1=CC(O)=C(O)C=C1 12 OXLZNBCNGJWPRV-UHFFFAOYSA-N 2920 C26H29FN2O2 420.528 1564 1.86 -5.08 79516-68-0 64.33 0 levocabastine -astine " -INDIGO-08151712112D 33 36 0 0 0 0 0 0 0 0999 V2000 -10.0179 -3.6771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7323 -4.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7323 -4.9147 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.0179 -5.3272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3034 -4.9147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3034 -4.0896 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.4468 -5.3272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4468 -4.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5889 -3.6771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8745 -2.4396 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.5889 -2.8521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8745 -4.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1600 -3.6771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1600 -2.8521 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4620 -1.7251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2870 -1.7251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5272 -2.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5272 -1.1790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8127 -2.4165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4455 -3.2646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7311 -2.8521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4455 -4.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7311 -4.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0166 -4.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0166 -3.2646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1613 -3.2646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8757 -3.6771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8757 -4.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1613 -4.9147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4468 -3.6771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5902 -3.2646 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -12.1613 -5.7397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5889 -4.5021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 3 7 1 1 0 0 0 3 8 1 6 0 0 0 6 9 1 1 0 0 0 11 9 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 1 0 0 0 10 16 1 6 0 0 0 14 17 1 6 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 14 20 1 1 0 0 0 21 20 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 21 25 2 0 0 0 0 29 8 2 0 0 0 0 8 30 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 26 30 2 0 0 0 0 27 31 1 0 0 0 0 7 32 3 0 0 0 0 6 33 1 6 0 0 0 M END " for the temporary relief of the signs and symptoms of seasonal allergic conjunctivitis f 12 12 1 1 1 1 4 NA 4 1 InChI=1S/C26H29FN2O2/c1-19-17-29(16-15-26(19,24(30)31)21-5-3-2-4-6-21)23-11-13-25(18-28,14-12-23)20-7-9-22(27)10-8-20/h2-10,19,23H,11-17H2,1H3,(H,30,31)/t19-,23-,25-,26-/m1/s1 C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)[C@H]1CC[C@](CC1)(C#N)C1=CC=C(F)C=C1 22 ZCGOMHNNNFPNMX-KYTRFIICSA-N OFM 2921 C25H32N4O2 420.557 3473 2.7 -3.42 27315-91-9 47.1 0 pipebuzone -buzone " -INDIGO-08151712112D 31 34 0 0 0 0 0 0 0 0999 V2000 0.5343 -4.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1801 -4.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2488 -4.4894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1801 -5.3144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0113 -4.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0880 -3.7176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9653 -4.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2488 -3.6644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5343 -5.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4965 -5.1568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2488 -3.7176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8803 -3.4904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5671 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6777 -4.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9653 -3.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2488 -5.3144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9632 -3.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5671 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6777 -3.6644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9632 -5.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9632 -2.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6777 -3.7176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2815 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1474 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3921 -3.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6777 -2.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3921 -3.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2815 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1474 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3921 -2.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5671 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 21 26 1 0 0 0 0 22 27 2 0 0 0 0 23 28 1 0 0 0 0 24 29 2 0 0 0 0 26 30 2 0 0 0 0 27 30 1 0 0 0 0 28 31 2 0 0 0 0 29 31 1 0 0 0 0 M END " f 12 11 2 0 0 2 7 NA 6 0 InChI=1S/C25H32N4O2/c1-3-4-15-25(20-27-18-16-26(2)17-19-27)23(30)28(21-11-7-5-8-12-21)29(24(25)31)22-13-9-6-10-14-22/h5-14H,3-4,15-20H2,1-2H3 CCCCC1(CN2CCN(C)CC2)C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1 23 XGNKHIPCARGLGS-UHFFFAOYSA-N 2922 C19H21ClN4O5 420.85 1108 3 -3.56 54504-70-0 93.97 0 etofylline clofibrate -fibrate " -INDIGO-08151712112D 29 31 0 0 0 0 0 0 0 0999 V2000 -0.7140 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4281 -2.7968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -3.2101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8561 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4281 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8561 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5701 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1400 -1.5610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 -1.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5701 -1.5610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5701 -4.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2862 -2.7968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -4.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5701 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2862 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0002 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0002 -1.5610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 -5.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -4.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -5.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2862 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2862 -5.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0002 -5.6836 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 20 23 2 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 M END " whole issue; structure given in first source f 9 7 3 0 1 3 7 NA 9 0 InChI=1S/C19H21ClN4O5/c1-19(2,29-13-7-5-12(20)6-8-13)17(26)28-10-9-24-11-21-15-14(24)16(25)23(4)18(27)22(15)3/h5-8,11H,9-10H2,1-4H3 CN1C2=C(N(CCOC(=O)C(C)(C)OC3=CC=C(Cl)C=C3)C=N2)C(=O)N(C)C1=O 20 KYAKGJDISSNVPZ-UHFFFAOYSA-N 2951 C10H11ClF3N3O4S3 425.84 1031 1.26 -3.09 1764-85-8 118.36 0 epitizide -tizide " -INDIGO-08151712112D 24 25 0 0 0 0 0 0 0 0999 V2000 -0.8900 -3.0300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3601 -2.3978 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1698 -3.0300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0721 -1.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3519 -1.9825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0721 -1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7841 -2.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3519 -1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3601 -0.7365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7841 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4960 -1.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0659 -0.7386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4960 -1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2101 -2.3958 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 -1.1519 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2101 -0.7386 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9241 -1.9825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6234 -3.1098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7989 -3.1098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4940 -0.7386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2080 -1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9221 -0.7386 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6213 -1.8659 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7968 -1.8659 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 8 5 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 14 19 2 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 M END " t 6 4 0 0 4 0 5 NA 7 3 InChI=1S/C10H11ClF3N3O4S3/c11-5-1-6-8(2-7(5)23(15,18)19)24(20,21)17-9(16-6)3-22-4-10(12,13)14/h1-2,9,16-17H,3-4H2,(H2,15,18,19) NS(=O)(=O)C1=CC2=C(NC(CSCC(F)(F)F)NS2(=O)=O)C=C1Cl 15 RINBGYCKMGDWPY-UHFFFAOYSA-N 2923 C15H14F3N3O4S2 421.41 305 1.73 -3.29 73-48-3 118.36 0 bendroflumethiazide 2 -tizide " -INDIGO-08151712112D 27 29 0 0 0 0 0 0 0 0999 V2000 -0.5345 -3.7433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -3.1105 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5283 -3.7433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -2.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -2.6948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -1.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4293 -3.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -1.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4293 -1.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -1.4478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 -2.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -1.4518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 -1.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -3.1085 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -1.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -1.4518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5713 -2.6948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2682 -3.8231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4430 -3.8231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -2.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8545 -1.4518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5713 -1.8634 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2682 -0.7372 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4430 -0.7372 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8545 -3.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5692 -1.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5692 -2.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 8 5 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 14 19 2 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 20 25 1 0 0 0 0 21 26 2 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 M END " A thiazide diuretic with actions and uses similar to those of HYDROCHLOROTHIAZIDE. It has been used in the treatment of familial hyperkalemia, hypertension, edema, and urinary tract disorders. (From Martindale, The Extra Pharmacopoeia, 30th ed, p810) t 12 3 0 0 3 0 4 NA 7 3 InChI=1S/C15H14F3N3O4S2/c16-15(17,18)10-7-11-13(8-12(10)26(19,22)23)27(24,25)21-14(20-11)6-9-4-2-1-3-5-9/h1-5,7-8,14,20-21H,6H2,(H2,19,22,23) NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F 21 1 HDWIHXWEUNVBIY-UHFFFAOYSA-N OFM 2924 C23H23N3O5 421.453 2707 1.03 -2.69 123948-87-8 103.2 0 topotecan 14 -tecan " -INDIGO-08151712112D 31 35 0 0 0 0 0 0 0 0999 V2000 -2.8546 -4.0505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5693 -4.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8546 -3.2252 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5693 -3.6368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1420 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5672 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1420 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4273 -3.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2819 -3.2211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5672 -1.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4273 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8546 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7147 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4273 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7147 -1.9781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -3.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -4.0566 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -3.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -4.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -4.0566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -5.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1358 -4.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -5.7194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8505 -4.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1358 -5.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5652 -4.4723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8505 -5.7174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2798 -4.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5652 -5.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 1 0 0 0 3 4 1 6 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 10 12 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 18 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 M END " An antineoplastic agent used to treat ovarian cancer. It works by inhibiting DNA TOPOISOMERASES, TYPE I. f 9 8 6 0 0 2 3 NA 8 2 InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1 CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=CC4=C(CN(C)C)C(O)=CC=C4N=C13)C2=O 27 13 UCFGDBYHRUNTLO-QHCPKHFHSA-N OFP 2925 C25H24FNO4 421.468 2214 3.59 -5.03 147511-69-1 90.65 0 pitavastatin 7 -vastatin " -INDIGO-08151712112D 31 34 0 0 0 0 0 0 0 0999 V2000 -0.7185 -3.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -2.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 -2.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7103 -3.1055 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1474 -3.1096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -2.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7103 -3.9305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8598 -2.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1474 -3.9346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1474 -1.4453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7185 -1.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -3.1055 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8598 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -3.1096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8619 -4.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 -4.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1126 -1.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3030 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 -2.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -3.9305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -1.4453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2847 -2.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8619 -5.1711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 -5.1711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5682 -3.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2847 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1474 -5.5846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2826 -2.6940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5682 -3.9305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1474 -6.4096 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 6 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 13 7 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 14 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 6 0 0 0 14 22 1 0 0 0 0 15 23 2 0 0 0 0 16 24 1 0 0 0 0 17 25 2 0 0 0 0 18 19 1 0 0 0 0 20 26 1 0 0 0 0 22 27 2 0 0 0 0 23 27 1 0 0 0 0 24 28 2 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 26 30 2 0 0 0 0 28 31 1 0 0 0 0 M END " Pitavastatin competitively inhibits HMG-CoA reductase, which is a rate-determining enzyme involved with biosynthesis of cholesterol, in a manner of competition with the substrate so that it inhibits cholesterol synthesis in the liver. As a result, the expression of LDL-receptors followed by the uptake of LDL from blood to liver is accelerated and then the plasma TC decreases. Further, the sustained inhibition of cholesterol synthesis in the liver decreases levels of very low density lipoproteins. f 15 7 3 0 1 1 8 NA 5 3 InChI=1S/C25H24FNO4/c26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31/h1-4,7-12,16,18-19,28-29H,5-6,13-14H2,(H,30,31)/b12-11+/t18-,19-/m1/s1 O[C@H](C[C@H](O)\C=C\C1=C(C2=CC=C(F)C=C2)C2=C(C=CC=C2)N=C1C1CC1)CC(O)=O 22 3 VGYFMXBACGZSIL-MCBHFWOFSA-N OFP 2926 C19H31N7O4 421.502 1838 0.2 -2.54 13665-88-8 142.2 1 mopidamol " -INDIGO-08151712112D 30 32 0 0 0 0 0 0 0 0999 V2000 2.1372 -3.2140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 -3.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 -3.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5682 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 -1.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 -4.4587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2826 -3.6276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5682 -2.3890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -3.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -4.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -4.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -3.6276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.8743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -4.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -4.8722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -4.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -5.6972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 -4.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -6.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2847 -4.4587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 -5.6972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 18 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 M END " A phosphodiesterase inhibitor which inhibits platelet aggregation. Formerly used as an antineoplastic. f 6 13 0 0 0 0 11 NA 11 4 InChI=1S/C19H31N7O4/c27-10-6-25(7-11-28)18-20-14-15-16(22-18)17(24-4-2-1-3-5-24)23-19(21-15)26(8-12-29)9-13-30/h14,27-30H,1-13H2 OCCN(CCO)C1=NC=C2N=C(N=C(N3CCCCC3)C2=N1)N(CCO)CCO 15 FOYWNSCCNCUEPU-UHFFFAOYSA-N 2927 C27H39N3O 421.628 3806 -1.67 -6 77-12-3 33.02 0 pentacynium chloride " -INDIGO-08151712112D 31 33 0 0 0 0 0 0 0 0999 V2000 -2.3774 -2.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6633 -2.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3774 -1.7002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0914 -2.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3349 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9493 -2.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4073 -0.7868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8054 -2.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0914 -3.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3349 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0469 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2353 -2.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5215 -2.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8054 -4.1737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0469 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7629 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4787 -2.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5215 -3.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7629 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1928 -2.9380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9068 -2.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1928 -3.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9068 -3.3492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6208 -2.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3349 -2.5247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3349 -3.3492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3349 -1.7002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0489 -2.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0489 -1.2889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7629 -2.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7629 -1.7002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 3 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 31 1 0 0 0 0 M CHG 2 20 1 25 1 M END " f 12 14 0 1 0 0 10 NA 4 0 InChI=1S/C27H39N3O/c1-29(2,18-19-30(3)20-22-31-23-21-30)17-11-10-16-27(24-28,25-12-6-4-7-13-25)26-14-8-5-9-15-26/h4-9,12-15H,10-11,16-23H2,1-3H3/q+2 C[N+](C)(CCCCC(C#N)(C1=CC=CC=C1)C1=CC=CC=C1)CC[N+]1(C)CCOCC1 17 GKPFBMQXTRZTOW-UHFFFAOYSA-N 2928 C21H25ClFN3O3 421.9 1848 3.35 -4.29 112885-41-3 76.82 0 mosapride -pride " -INDIGO-08151712112D 29 31 0 0 0 0 0 0 0 0999 V2000 -2.1454 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -4.4485 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0012 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0032 -3.6235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -3.6235 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 8 5 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 M END " Mosapride is a 5-HT4 receptor agonist which increases the release of acetylcholine and stimulates GI motility. t 12 8 1 0 2 1 7 NA 6 2 InChI=1S/C21H25ClFN3O3/c1-2-28-20-10-19(24)18(22)9-17(20)21(27)25-11-16-13-26(7-8-29-16)12-14-3-5-15(23)6-4-14/h3-6,9-10,16H,2,7-8,11-13,24H2,1H3,(H,25,27) CCOC1=C(C=C(Cl)C(N)=C1)C(=O)NCC1CN(CC2=CC=C(F)C=C2)CCO1 18 YPELFRMCRYSPKZ-UHFFFAOYSA-N 2930 C32H26N4O2 498.586 732 5 -5.45 168626-94-6 78.09 0 conivaptan 1 -vaptan " -INDIGO-08151712112D 38 43 0 0 0 0 0 0 0 0999 V2000 2.6866 -7.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6866 -8.7655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3999 -9.1782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1105 -8.7655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1105 -7.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3999 -7.5309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8238 -6.7057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8238 -7.5309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3999 -6.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1105 -6.2932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1105 -5.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3999 -5.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6866 -5.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6866 -6.2932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1645 -7.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8778 -7.9662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5913 -7.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5913 -6.7343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8778 -6.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1645 -6.7343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3047 -6.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0209 -6.7343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3047 -5.4968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5371 -7.9405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9626 -7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5697 -8.1159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3850 -7.9896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7945 -7.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4899 -6.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7006 -6.2668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5137 -5.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1161 -4.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9054 -5.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0923 -5.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9395 -8.6004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6918 -8.2617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6022 -7.4416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4079 -8.6713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 7 8 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 8 24 1 0 0 0 0 15 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 22 25 1 0 0 0 0 30 22 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 29 34 1 0 0 0 0 30 31 1 0 0 0 0 29 30 2 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 27 35 1 0 0 0 0 28 37 1 0 0 0 0 36 38 1 0 0 0 0 M END " f 27 3 2 0 0 2 4 NA 6 2 InChI=1S/C32H26N4O2/c1-21-33-28-19-20-36(29-14-8-7-13-27(29)30(28)34-21)32(38)23-15-17-24(18-16-23)35-31(37)26-12-6-5-11-25(26)22-9-3-2-4-10-22/h2-18H,19-20H2,1H3,(H,33,34)(H,35,37) CC1=NC2=C(N1)C1=C(C=CC=C1)N(CC2)C(=O)C1=CC=C(NC(=O)C2=C(C=CC=C2)C2=CC=CC=C2)C=C1 37 1 IKENVDNFQMCRTR-UHFFFAOYSA-N OFP 2933 C28H38O3 422.609 1880 6.42 -5.81 22263-51-0 43.37 1 nandrolone cyclotate -andr- " -INDIGO-08151712112D 35 40 0 0 0 0 0 0 0 0999 V2000 1.0686 -4.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -5.7033 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0686 -6.5344 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7810 -5.2857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3562 -5.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -6.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4934 -6.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 -4.4607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4934 -5.7033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -5.7033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -6.5344 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3562 -7.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4955 -4.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -6.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3562 -8.1967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2099 -4.4607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4955 -3.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -7.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 -6.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7830 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1986 -2.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2079 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 -8.1967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4955 -6.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7830 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7329 -2.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2079 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4955 -7.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4955 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2099 -8.1926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4955 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -6.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -7.3594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -7.3594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -6.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 34 1 6 0 0 0 4 8 1 1 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 32 1 1 0 0 0 7 9 1 0 0 0 0 8 13 1 0 0 0 0 11 10 1 0 0 0 0 14 11 1 0 0 0 0 11 33 1 6 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 35 1 1 0 0 0 15 18 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 23 2 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 22 27 2 0 0 0 0 23 28 1 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 26 29 1 0 0 0 0 27 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 1 0 0 0 0 M END " f 0 22 6 0 0 2 3 NA 3 0 InChI=1S/C28H38O3/c1-26-11-14-28(15-12-26,16-13-26)25(30)31-24-8-7-23-22-5-3-18-17-19(29)4-6-20(18)21(22)9-10-27(23,24)2/h11,14,17,20-24H,3-10,12-13,15-16H2,1-2H3/t20-,21+,22+,23-,24-,26?,27-,28?/m0/s1 C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@H]2OC(=O)C12CCC(C)(CC1)C=C2 32 REACBNMPQDINOF-YBBIQVIJSA-N OFM 3786 Na2(C16H23NO13S)n 2973 54328-33-5 dermatan sulfate A naturally occurring glycosaminoglycan found mostly in the skin and in connective tissue. It differs from CHONDROITIN SULFATE A (see CHONDROITIN SULFATES) by containing IDURONIC ACID in place of glucuronic acid, its epimer, at carbon atom 5. (from Merck, 12th ed) f NA 2934 C22H23ClN6O 422.92 1610 3.85 -4.97 114798-26-4 92.51 0 losartan 458 -sartan " -INDIGO-08151712112D 30 33 0 0 0 0 0 0 0 0999 V2000 -0.7226 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4371 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0082 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6746 -2.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1188 -3.7176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0082 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7083 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9601 -2.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5057 -2.4402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1188 -4.5426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7739 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7083 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9601 -1.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8332 -4.9541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5661 -3.4392 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2456 -0.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4688 -1.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8496 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5661 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8496 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8496 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5661 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5026 -3.7176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1679 -3.7176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2365 -4.4894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4054 -4.4894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 2 0 0 0 0 23 26 2 0 0 0 0 24 27 1 0 0 0 0 24 28 2 0 0 0 0 25 26 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 30 2 0 0 0 0 M END " An antagonist of ANGIOTENSIN TYPE 1 RECEPTOR with antihypertensive activity due to the reduced pressor effect of ANGIOTENSIN II. f 16 6 0 0 1 0 8 NA 7 2 InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1 22 302 PSIFNNKUMBGKDQ-UHFFFAOYSA-N OFP 4098 C12H13N3O2 231.255 4372 -0.14 -0.49 68-76-8 43.17 0 triaziquone " -INDIGO-08151712122D 17 20 0 0 0 0 0 0 0 0999 V2000 1.0134 -3.9245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2989 -3.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2989 -2.6880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4135 -3.9245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4135 -2.2744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0134 -2.2744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1300 -3.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4135 -4.7495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1300 -2.6880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4135 -1.4494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8445 -2.2744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -5.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8291 -5.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8445 -2.2744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8291 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 16 17 1 0 0 0 0 M END " Alkylating antineoplastic agent used mainly for ovarian tumors. It is toxic to skin, gastrointestinal tract, bone marrow and kidneys. f 0 6 6 0 0 2 3 NA 5 0 InChI=1S/C12H13N3O2/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14/h7H,1-6H2 O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1 17 PXSOHRWMIRDKMP-UHFFFAOYSA-N 2935 C17H17N3O6S2 423.46 575 -0.29 -3.45 21593-23-7 125.9 0 cefapirin cef- " -INDIGO-08151712112D 29 31 0 0 0 0 0 0 0 0999 V2000 1.4862 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 -4.8619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2007 -4.8619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4862 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1986 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 -2.3869 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0553 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9131 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1986 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 -2.3869 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4862 -1.9734 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6387 -3.7954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6275 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7697 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3419 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0564 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3419 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1986 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9131 -2.3869 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6275 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6275 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3440 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3440 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0584 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0584 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 -1.5620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 7 5 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 11 7 1 0 0 0 0 7 12 1 0 0 0 0 7 29 1 6 0 0 0 11 8 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 1 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 28 2 0 0 0 0 M END " Cephalosporin antibiotic, partly plasma-bound, that is effective against gram-negative and gram-positive organisms. f 5 6 6 0 0 4 8 NA 9 2 InChI=1S/C17H17N3O6S2/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25)/t13-,16-/m1/s1 CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CSC1=CC=NC=C1)C2=O)C(O)=O 21 UQLLWWBDSUHNEB-CZUORRHYSA-N OFM 2937 C30H60N3O3 510.826 1273 -5.4 -8.97 153-76-4 27.69 1 gallamine -ium " -INDIGO-08151712112D 36 36 0 0 0 0 0 0 0 0999 V2000 0.7140 -3.2101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -2.3856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -2.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4281 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -4.8591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -4.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8541 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4281 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4281 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5681 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -4.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8561 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 -4.4458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8561 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -4.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2842 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2842 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5706 -1.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2851 -1.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -1.5606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4276 -1.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5706 -4.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2851 -3.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 11 15 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 16 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 21 31 1 0 0 0 0 31 32 1 0 0 0 0 7 33 1 0 0 0 0 33 34 1 0 0 0 0 22 35 1 0 0 0 0 35 36 1 0 0 0 0 M CHG 3 7 1 21 1 22 1 M END " A synthetic nondepolarizing blocking drug. The actions of gallamine triethiodide are similar to those of TUBOCURARINE, but this agent blocks the cardiac vagus and may cause sinus tachycardia and, occasionally, hypertension and increased cardiac output. It should be used cautiously in patients at risk from increased heart rate but may be preferred for patients with bradycardia. (From AMA Drug Evaluations Annual, 1992, p198) f 6 24 0 0 0 0 21 NA 6 0 InChI=1S/C30H60N3O3/c1-10-31(11-2,12-3)22-25-34-28-20-19-21-29(35-26-23-32(13-4,14-5)15-6)30(28)36-27-24-33(16-7,17-8)18-9/h19-21H,10-18,22-27H2,1-9H3/q+3 CC[N+](CC)(CC)CCOC1=CC=CC(OCC[N+](CC)(CC)CC)=C1OCC[N+](CC)(CC)CC 6 OZLPUNFFCJDMJD-UHFFFAOYSA-N OFM 2938 C20H17Cl3N2O2 423.72 1991 6.06 -5.66 74512-12-2 36.28 1 omoconazole -conazole " -INDIGO-08151712112D 27 29 0 0 0 0 0 0 0 0999 V2000 -4.0366 -6.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7511 -6.4232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7511 -7.2482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0366 -7.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3221 -7.2482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3221 -6.4232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4655 -7.6607 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6077 -6.0107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8932 -6.4232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1787 -6.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4643 -6.4232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2502 -6.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9647 -6.4232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2502 -5.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9647 -7.2482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2973 -7.7332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5522 -8.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3772 -8.5177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6321 -7.7332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6792 -6.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9647 -4.7732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9647 -3.9482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2502 -3.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4642 -3.9482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4642 -4.7732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1787 -5.1857 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2502 -2.7107 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 13 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 14 21 2 0 0 0 0 14 25 1 0 0 0 0 25 26 1 0 0 0 0 23 27 1 0 0 0 0 M END " an imidazole antifungal which inhibits the cytochrome P450-dependent enzymes, resulting in impairment of ergosterol synthesis in fungal cell membranes f 15 3 2 0 3 0 7 NA 4 0 InChI=1S/C20H17Cl3N2O2/c1-14(25-9-8-24-13-25)20(18-7-4-16(22)12-19(18)23)27-11-10-26-17-5-2-15(21)3-6-17/h2-9,12-13H,10-11H2,1H3/b20-14- C\C(N1C=CN=C1)=C(\OCCOC1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1Cl 18 JMFOSJNGKJCTMJ-ZHZULCJRSA-N 2939 C17H12Br2O3 424.088 318 5.98 -4.51 3562-84-3 50.44 1 benzbromarone -arone " -INDIGO-08151712112D 22 24 0 0 0 0 0 0 0 0999 V2000 0.3562 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -4.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -0.7370 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -3.2119 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 2 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 16 21 1 0 0 0 0 19 22 1 0 0 0 0 M END " Uricosuric that acts by increasing uric acid clearance. It is used in the treatment of gout. f 14 2 1 0 2 1 3 NA 3 1 InChI=1S/C17H12Br2O3/c1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-11(18)17(21)12(19)8-9/h3-8,21H,2H2,1H3 CCC1=C(C(=O)C2=CC(Br)=C(O)C(Br)=C2)C2=C(O1)C=CC=C2 17 WHQCHUCQKNIQEC-UHFFFAOYSA-N 2945 C25H32N2O4 424.541 143 2.16 -4.71 156053-89-3 89.87 0 alvimopan 1 " -INDIGO-08151712112D 31 33 0 0 0 0 0 0 0 0999 V2000 -1.4289 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 -1.1485 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7145 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.1485 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1434 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1495 -2.3727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5743 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1495 -3.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5743 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8640 -3.6112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5784 -3.1977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8640 -4.4362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 1 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 13 16 1 0 0 0 0 17 14 1 6 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 23 26 1 0 0 0 0 24 27 2 0 0 0 0 25 28 1 0 0 0 0 26 29 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 2 0 0 0 0 M END " mu opioid receptor antagonist; intended to treat constipation in patients taking opiates for pain f 12 11 2 0 0 2 8 NA 6 3 InChI=1S/C25H32N2O4/c1-18-16-27(12-11-25(18,2)21-9-6-10-22(28)14-21)17-20(24(31)26-15-23(29)30)13-19-7-4-3-5-8-19/h3-10,14,18,20,28H,11-13,15-17H2,1-2H3,(H,26,31)(H,29,30)/t18-,20-,25+/m0/s1 C[C@H]1CN(C[C@H](CC2=CC=CC=C2)C(=O)NCC(O)=O)CC[C@@]1(C)C1=CC(O)=CC=C1 19 1 UPNUIXSCZBYVBB-JVFUWBCBSA-N OFP 2940 C16H16N4O8S 424.38 565 0.44 -3.17 55268-75-2 173.76 1 cefuroxime 16 cef- " -INDIGO-08151712112D 31 33 0 0 0 0 0 0 0 0999 V2000 2.3571 -3.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6427 -3.6536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6427 -4.4786 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3571 -4.8911 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0716 -4.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0716 -3.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8177 -4.4786 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8177 -3.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -2.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0716 -2.0036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6427 -2.0036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7861 -3.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5006 -3.6536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2150 -3.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9295 -3.6536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2150 -2.4161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2343 -3.0702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0073 -4.4786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8177 -5.3036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6427 -5.3036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4198 -5.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2448 -5.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0073 -5.9075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6573 -5.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6573 -4.4786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2448 -3.7641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6573 -3.0496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4778 -5.9938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6493 -6.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9348 -7.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3218 -6.6612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 8 2 1 0 0 0 0 3 7 1 0 0 0 0 1 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 8 17 2 0 0 0 0 7 18 1 6 0 0 0 7 19 1 1 0 0 0 3 20 1 1 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 24 28 1 0 0 0 0 24 31 2 0 0 0 0 M END " Broad-spectrum cephalosporin antibiotic resistant to beta-lactamase. It has been proposed for infections with gram-negative and gram-positive organisms, GONORRHEA, and HAEMOPHILUS. f 4 5 7 0 0 5 8 NA 12 3 InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,14-/m1/s1 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(COC(N)=O)=C(N2C1=O)C(O)=O)C1=CC=CO1 21 9 JFPVXVDWJQMJEE-IZRZKJBUSA-N OFP 2942 C24H28N2O5 424.497 299 1.82 -4.61 86541-75-5 95.94 0 benazepril 315 -pril " -INDIGO-08151712112D 31 33 0 0 0 0 0 0 0 0999 V2000 2.9356 -3.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9356 -3.9613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2150 -2.7350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6501 -4.3727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2212 -4.3727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3859 -2.7350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2182 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9253 -3.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.9735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7872 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2182 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9306 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9306 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.9735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0707 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2141 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9306 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2141 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9306 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 11 7 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 11 15 1 1 0 0 0 11 16 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 17 2 0 0 0 0 18 15 1 1 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 27 30 2 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 M END " prodrug of benazeprilat inhibit angiotensin-converting enzyme (ACE) and results in decreased plasma angiotensin II, which leads to decreased vasopressor activity and to decreased aldosterone secretion f 12 9 3 0 0 3 10 NA 7 2 InChI=1S/C24H28N2O5/c1-2-31-24(30)20(14-12-17-8-4-3-5-9-17)25-19-15-13-18-10-6-7-11-21(18)26(23(19)29)16-22(27)28/h3-11,19-20,25H,2,12-16H2,1H3,(H,27,28)/t19-,20-/m0/s1 CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCC2=CC=CC=C2N(CC(O)=O)C1=O 21 158 XPCFTKFZXHTYIP-PMACEKPBSA-N OFP 2943 C23H24N2O4S 424.52 1037 4.95 -4.69 133040-01-4 92.42 0 eprosartan 2 -sartan " -INDIGO-08151712112D 30 32 0 0 0 0 0 0 0 0999 V2000 0.7595 -3.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4739 -3.7156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0450 -3.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1577 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7134 -4.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0450 -4.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -3.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1577 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8107 -3.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0051 -4.9131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5446 -4.4873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -4.9541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3839 -3.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4432 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0051 -5.7381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3839 -4.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7288 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4432 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2927 -6.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0983 -4.9541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0143 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1577 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7288 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4217 -5.7381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8128 -4.5405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0983 -5.7791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2231 -1.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6694 -2.4791 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0563 -1.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3224 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 2 0 0 0 0 9 11 1 0 0 0 0 10 15 1 0 0 0 0 12 16 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 23 2 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 20 26 2 0 0 0 0 21 27 2 0 0 0 0 21 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 30 2 0 0 0 0 M END " angiotensin II receptor antagonist; structure given in first source f 13 6 4 0 0 2 10 NA 6 2 InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+ CCCCC1=NC=C(\C=C(/CC2=CC=CS2)C(O)=O)N1CC1=CC=C(C=C1)C(O)=O 19 2 OROAFUQRIXKEMV-LDADJPATSA-N OFM 2944 C23H36O7 424.534 2239 2.05 -3.24 81093-37-0 124.29 0 pravastatin 214 -vastatin " -INDIGO-08151712112D 31 32 0 0 0 0 0 0 0 0999 V2000 -0.3604 -1.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -0.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3604 -2.7993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0689 -1.3003 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0730 -3.2150 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3522 -3.2150 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7856 -0.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -2.1256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -2.7993 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0730 -4.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -2.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 -4.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5003 -1.3003 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7856 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -3.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -4.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3604 -4.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2150 -0.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5003 -2.1256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5003 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -4.0463 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9296 -1.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2150 -1.9740 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5003 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2129 -4.4600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6443 -0.8887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 -2.1256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2150 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6443 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -2.3897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 2 1 0 0 0 0 3 1 1 1 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 6 0 0 0 9 5 1 0 0 0 0 5 10 1 0 0 0 0 5 31 1 1 0 0 0 6 11 1 1 0 0 0 6 12 1 0 0 0 0 13 7 1 0 0 0 0 9 14 1 6 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 12 17 2 0 0 0 0 13 18 1 0 0 0 0 13 19 1 6 0 0 0 14 20 1 0 0 0 0 21 15 1 0 0 0 0 21 16 1 0 0 0 0 18 22 1 0 0 0 0 23 20 1 0 0 0 0 20 24 2 0 0 0 0 21 25 1 1 0 0 0 22 26 1 0 0 0 0 22 27 2 0 0 0 0 23 28 1 0 0 0 0 23 29 1 1 0 0 0 28 30 1 0 0 0 0 M END " An antilipemic fungal metabolite isolated from cultures of Nocardia autotrophica. It acts as a competitive inhibitor of HMG CoA reductase (HYDROXYMETHYLGLUTARYL COA REDUCTASES). f 0 17 6 0 0 2 11 NA 7 4 InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1 CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(O)=O)[C@@H]12 14 127 TUZYXOIXSAXUGO-PZAWKZKUSA-N OFP 4967 5179 1174395-19-7 brodalumab 1 -umab Brodalumab is a human monoclonal IgG2 antibody that selectively binds to human IL-17RA and inhibits its interactions with cytokines IL-17A, IL-17F, IL-17C, IL-17A/F heterodimer and IL-25. IL-17RA is a protein expressed on the cell surface and is a required component of receptor complexes utilized by multiple IL-17 family cytokines. Blocking IL­17RA inhibits IL-17 cytokine-induced responses including the release of pro-inflammatory cytokines and chemokines. f NA 1 2946 C28H28N2O2 424.544 878 2.13 -5.31 28782-42-5 64.33 0 difenoxin 1 " -INDIGO-08151712112D 32 35 0 0 0 0 0 0 0 0999 V2000 -1.6643 -2.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9499 -2.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6643 -1.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3788 -2.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6224 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2354 -2.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6643 -0.8172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0932 -2.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3788 -3.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6224 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3348 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4790 -2.9397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8097 -2.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0932 -4.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3348 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0513 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1914 -2.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4790 -3.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8097 -3.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0513 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9079 -2.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1914 -4.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9079 -3.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9079 -5.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6224 -4.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6224 -5.8425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1935 -5.8425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6224 -5.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3389 -3.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3389 -5.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0513 -4.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0513 -5.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 3 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 21 23 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 2 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 M END " an orally administered antidiarrheal agent which is chemically related to the narcotic meperidine f 18 8 1 1 0 1 7 NA 4 1 InChI=1S/C28H28N2O2/c29-22-28(24-12-6-2-7-13-24,25-14-8-3-9-15-25)18-21-30-19-16-27(17-20-30,26(31)32)23-10-4-1-5-11-23/h1-15H,16-21H2,(H,31,32) OC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1 24 1 UFIVBRCCIRTJTN-UHFFFAOYSA-N OFP 2947 C25H44O5 424.622 2794 4.54 -4.8 120373-24-2 83.83 0 unoprostone isopropyl -prost- " -INDIGO-08151712112D 30 30 0 0 0 0 0 0 0 0999 V2000 0.7515 -2.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4682 -3.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0369 -3.3398 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1829 -2.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6164 -2.8361 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2293 -4.1118 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8975 -3.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1829 -2.1030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6164 -2.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2982 -3.3398 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2437 -4.7896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0607 -4.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6122 -2.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3310 -1.5972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0846 -3.0859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3268 -3.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1562 -1.5972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0415 -2.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8770 -1.9986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7561 -3.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5917 -1.5849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4708 -2.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3125 -1.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1854 -3.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0271 -1.5726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7500 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0271 -0.7474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4626 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1854 -1.9617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4626 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 3 1 1 1 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 6 0 0 0 10 5 1 0 0 0 0 6 11 1 6 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 6 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 M END " a safe and effective ocular hypotensive drug f 0 21 4 0 0 2 17 NA 5 2 InChI=1S/C25H44O5/c1-4-5-6-7-10-13-20(26)16-17-22-21(23(27)18-24(22)28)14-11-8-9-12-15-25(29)30-19(2)3/h8,11,19,21-24,27-28H,4-7,9-10,12-18H2,1-3H3/b11-8-/t21-,22-,23+,24-/m1/s1 CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)OC(C)C 8 XXUPXHKCPIKWLR-JHUOEJJVSA-N OFM 2948 C27H40N2O2 424.629 3470 8.18 -4.59 56208-01-6 24.94 1 pifarnine " -INDIGO-08151712112D 31 33 0 0 0 0 0 0 0 0999 V2000 -2.4173 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1313 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7033 -1.1478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8474 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1313 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7033 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9913 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5614 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8474 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9913 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2752 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5614 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2775 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2752 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9895 -1.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9895 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4388 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1528 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8673 -1.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8673 -0.7348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5818 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2963 -1.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0107 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7252 -2.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4397 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7252 -3.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1541 -2.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8686 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5831 -2.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2976 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5831 -3.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 10 14 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 M END " non-anticholinergic gastric antisecretory agent f 6 15 6 0 0 0 10 NA 4 0 InChI=1S/C27H40N2O2/c1-22(2)7-5-8-23(3)9-6-10-24(4)13-14-28-15-17-29(18-16-28)20-25-11-12-26-27(19-25)31-21-30-26/h7,9,11-13,19H,5-6,8,10,14-18,20-21H2,1-4H3 CC(C)=CCCC(C)=CCCC(C)=CCN1CCN(CC2=CC3=C(OCO3)C=C2)CC1 17 DVJCPEWCHQLAEH-UHFFFAOYSA-N 2949 C18H33ClN2O5S 424.98 678 2.57 -2.14 18323-44-9 102.26 0 clindamycin 141 -mycin " -INDIGO-08151712112D 29 30 0 0 0 0 0 0 0 0999 V2000 1.2623 -2.1400 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5483 -2.5533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2623 -1.1478 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9764 -2.5533 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1657 -2.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9764 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5483 -0.7365 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9764 -3.3778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6904 -2.1400 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1657 -1.3155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8797 -2.5533 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6904 -3.7890 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6904 -1.3155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4065 -2.5533 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1457 -3.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5324 -2.0480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6904 -4.6136 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4065 -3.3778 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1205 -2.1400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9764 -3.3246 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5324 -1.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2157 -2.5533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4044 -5.0268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1205 -3.7890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6924 -3.7359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4065 -3.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1205 -3.7359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5483 -1.7288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9764 -1.7288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 6 0 0 0 1 3 1 0 0 0 0 4 1 1 6 0 0 0 1 28 1 1 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 1 0 0 0 4 8 1 0 0 0 0 9 4 1 0 0 0 0 4 29 1 1 0 0 0 5 10 2 0 0 0 0 12 8 1 0 0 0 0 9 13 1 6 0 0 0 14 9 1 0 0 0 0 11 5 1 6 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 1 0 0 0 18 12 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 6 0 0 0 20 15 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 1 0 0 0 20 22 1 0 0 0 0 20 25 1 1 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 M END " An antibacterial agent that is a semisynthetic analog of LINCOMYCIN. f 0 17 1 0 1 1 7 NA 7 4 InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9-,10+,11-,12+,13-,14+,15+,16+,18+/m0/s1 CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@H](C)Cl)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O 10 108 KDLRVYVGXIQJDK-AWPVFWJPSA-N OFP 2950 C24H31N3O2S 425.59 516 3.44 -4.06 2622-30-2 47.02 0 carfenazine " -INDIGO-08151712112D 30 33 0 0 0 0 0 0 0 0999 V2000 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 23 27 1 0 0 0 0 27 28 1 0 0 0 0 20 28 1 0 0 0 0 16 29 1 0 0 0 0 8 29 1 0 0 0 0 29 30 2 0 0 0 0 5 30 1 0 0 0 0 M END " f 12 11 1 0 0 1 8 NA 5 1 InChI=1S/C24H31N3O2S/c1-2-22(29)19-8-9-24-21(18-19)27(20-6-3-4-7-23(20)30-24)11-5-10-25-12-14-26(15-13-25)16-17-28/h3-4,6-9,18,28H,2,5,10-17H2,1H3 CCC(=O)C1=CC=C2SC3=CC=CC=C3N(CCCN3CCN(CCO)CC3)C2=C1 21 XZSMZRXAEFNJCU-UHFFFAOYSA-N OFM 2952 C22H24ClN5O2 425.92 945 3.87 -3.66 57808-66-9 67.92 0 domperidone -peridone " -INDIGO-08151712112D 30 34 0 0 0 0 0 0 0 0999 V2000 1.4289 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8558 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7156 -0.7370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0032 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0032 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7177 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7177 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 25 29 2 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 M END " A specific blocker of dopamine receptors. It speeds gastrointestinal peristalsis, causes prolactin release, and is used as antiemetic and tool in the study of dopaminergic mechanisms. f 12 8 2 0 1 2 5 NA 7 2 InChI=1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30) ClC1=CC2=C(C=C1)N(C1CCN(CCCN3C(=O)NC4=C3C=CC=C4)CC1)C(=O)N2 26 FGXWKSZFVQUSTL-UHFFFAOYSA-N 2953 C6H4I2O4S 425.96 3830 0.64 -3.33 554-71-2 74.6 0 sozoiodolic acid " -INDIGO-08151712112D 13 13 0 0 0 0 0 0 0 0999 V2000 1.0727 -1.4514 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6592 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.8629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.1015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.4514 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.9265 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.1015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 M END " radioopaque medium; wound antiseptic; Hg deriv formerly used in syphilis treatment; RN given refers to parent cpd; structure f 6 0 0 0 2 0 1 NA 4 2 InChI=1S/C6H4I2O4S/c7-4-1-3(13(10,11)12)2-5(8)6(4)9/h1-2,9H,(H,10,11,12) OC1=C(I)C=C(C=C1I)S(O)(=O)=O 8 WUFWNWSUSBGBSH-UHFFFAOYSA-N 2954 C23H20F2N2O4 426.42 4053 3 -4.26 194804-75-6 78.87 0 garenoxacin -oxacin " -INDIGO-08151712112D 31 35 0 0 0 0 0 0 0 0999 V2000 0.6510 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0635 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6510 -3.3593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7779 -1.9734 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0635 -0.7370 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3634 -3.7749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0614 -3.7749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0758 -3.3593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3634 -4.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0614 -4.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7759 -3.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7882 -3.7749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0758 -2.5343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0758 -5.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6510 -5.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4924 -3.7749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7759 -2.5384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7882 -4.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6602 -1.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4914 -1.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0758 -5.8466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2047 -3.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4924 -2.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5026 -5.0195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2047 -2.5384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9212 -3.7749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2171 -4.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5026 -5.8445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6357 -2.5384 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6357 -3.3634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2191 -1.9550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 14 18 1 0 0 0 0 14 21 2 0 0 0 0 16 22 1 0 0 0 0 17 23 2 0 0 0 0 18 24 1 0 0 0 0 19 20 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 25 1 0 0 0 0 24 27 1 0 0 0 0 24 28 2 0 0 0 0 29 25 1 0 0 0 0 26 30 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 6 0 0 0 M END " a des-fluoro(6) quinolone with antibacterial activity f 12 7 4 0 2 2 5 NA 6 2 InChI=1S/C23H20F2N2O4/c1-11-15-5-2-12(8-13(15)9-26-11)16-6-7-17-19(21(16)31-23(24)25)27(14-3-4-14)10-18(20(17)28)22(29)30/h2,5-8,10-11,14,23,26H,3-4,9H2,1H3,(H,29,30)/t11-/m1/s1 C[C@H]1NCC2=C1C=CC(=C2)C1=CC=C2C(=O)C(=CN(C3CC3)C2=C1OC(F)F)C(O)=O 26 NJDRXTDGYFKORP-LLVKDONJSA-N 2955 C24H27FN2O4 426.488 3294 3.92 -4.15 133454-47-4 64.8 0 iloperidone 23 -peridone " -INDIGO-08151712112D 31 34 0 0 0 0 0 0 0 0999 V2000 -6.0738 -0.7370 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.3594 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6449 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3594 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6449 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9284 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9284 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6449 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9284 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6429 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6449 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3594 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0738 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3594 -5.6869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 26 2 0 0 0 0 24 27 1 0 0 0 0 25 28 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 M END " an atypical, negative symptom antipsychotic agent f 13 10 1 0 1 1 8 NA 6 0 InChI=1S/C24H27FN2O4/c1-16(28)18-4-7-21(23(14-18)29-2)30-13-3-10-27-11-8-17(9-12-27)24-20-6-5-19(25)15-22(20)31-26-24/h4-7,14-15,17H,3,8-13H2,1-2H3 COC1=C(OCCCN2CCC(CC2)C2=NOC3=CC(F)=CC=C23)C=CC(=C1)C(C)=O 21 6 XMXHEBAFVSFQEX-UHFFFAOYSA-N OFP 2962 C19H20Cl2N2O5 427.28 1105 4.73 -5.67 25287-60-9 84.59 1 etofamide " -INDIGO-08151712112D 28 29 0 0 0 0 0 0 0 0999 V2000 -1.0727 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9306 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -1.9735 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -0.7370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3595 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9285 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9285 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6430 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6430 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3574 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 11 16 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 M CHG 2 26 1 28 -1 M END " f 12 6 1 0 2 1 10 NA 7 0 InChI=1S/C19H20Cl2N2O5/c1-2-27-12-11-22(19(24)18(20)21)13-14-3-7-16(8-4-14)28-17-9-5-15(6-10-17)23(25)26/h3-10,18H,2,11-13H2,1H3 CCOCCN(CC1=CC=C(OC2=CC=C(C=C2)[N+]([O-])=O)C=C1)C(=O)C(Cl)Cl 15 QTRALMGDQMIVFF-UHFFFAOYSA-N 2956 C22H22N2O5S 426.49 3221 3.5 -4.21 1177-30-6 95.94 0 fenbenicillin -cillin " -INDIGO-08151712112D 31 34 0 0 0 0 0 0 0 0999 V2000 -0.0491 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7636 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6653 -3.6235 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4780 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7636 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4903 -3.6235 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6653 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1925 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4780 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4903 -4.4485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1966 -3.2120 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0819 -5.0319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9070 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1945 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7656 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9049 -4.4485 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9049 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9070 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6214 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1945 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7656 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6194 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6214 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3359 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4780 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3338 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6194 -5.6870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3359 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4903 -2.7984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1184 -2.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7299 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 2 1 0 0 0 0 2 5 2 0 0 0 0 3 1 1 1 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 29 1 6 0 0 0 7 10 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 16 10 1 0 0 0 0 11 17 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 16 17 1 0 0 0 0 16 22 1 6 0 0 0 18 23 1 0 0 0 0 19 24 2 0 0 0 0 20 25 2 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 22 27 2 0 0 0 0 23 28 2 0 0 0 0 24 28 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 M END " t 12 7 3 0 0 3 6 NA 7 2 InChI=1S/C22H22N2O5S/c1-22(2)17(21(27)28)24-19(26)15(20(24)30-22)23-18(25)16(13-9-5-3-6-10-13)29-14-11-7-4-8-12-14/h3-12,15-17,20H,1-2H3,(H,23,25)(H,27,28)/t15-,16?,17+,20-/m1/s1 CC1(C)S[C@@H]2[C@H](NC(=O)C(OC3=CC=CC=C3)C3=CC=CC=C3)C(=O)N2[C@H]1C(O)=O 24 VZPPEUOYDWPUKO-MQWDNKACSA-N 2957 C18H26N4O6S 426.49 3081 1.55 -3.21 137-76-8 133.94 0 cetotiamine " -INDIGO-08151712112D 29 29 0 0 0 0 0 0 0 0999 V2000 2.1980 -2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4831 -1.9767 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9129 -1.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7682 -2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4831 -1.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9129 -1.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6298 -2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0574 -2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3652 -2.9790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7682 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1980 -0.7374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6298 -0.7374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3427 -1.9767 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7723 -1.9747 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7723 -2.9908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3427 -1.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7723 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4872 -2.5791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0596 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4851 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0574 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2021 -2.9908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2000 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9170 -2.5791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9149 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6319 -2.9908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9170 -1.7535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3468 -2.5791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0617 -2.9908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 12 16 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 20 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 M END " f 4 9 5 0 0 3 13 NA 10 1 InChI=1S/C18H26N4O6S/c1-5-26-17(24)28-8-7-15(29-18(25)27-6-2)12(3)22(11-23)10-14-9-20-13(4)21-16(14)19/h9,11H,5-8,10H2,1-4H3,(H2,19,20,21)/b15-12- CCOC(=O)OCC\C(SC(=O)OCC)=C(/C)N(CC1=CN=C(C)N=C1N)C=O 14 YBROOZNJUDHTGE-QINSGFPZSA-N 2958 C28H30N2O2 426.56 784 4.28 -6.16 133099-04-4 55.56 0 darifenacin 24 -fenacin " -INDIGO-08151712112D 32 36 0 0 1 0 0 0 0 0999 V2000 5.8606 6.7522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3455 6.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1660 6.1710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0100 5.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6744 4.5775 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0869 3.8630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5349 3.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7812 3.5854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 3.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 0.8555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 2.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8675 4.4059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2563 5.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5889 5.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8352 5.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7490 6.3378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4164 6.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1701 6.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7637 4.9956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4311 5.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1848 5.1449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2710 4.3245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6036 3.8395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8499 4.1751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 5 4 1 6 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 14 18 1 0 0 0 0 18 19 2 0 0 0 0 11 19 1 0 0 0 0 8 20 1 0 0 0 0 5 20 1 0 0 0 0 4 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 4 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 27 32 1 0 0 0 0 M END " a competitive muscarinic receptor antagonist with greater affinity for the M3 receptor than for the other known muscarinic receptors, M3 receptors are involved in contraction of human bladder and gastrointestinal smooth muscle, saliva production, and iris sphincter function f 18 9 1 0 0 1 7 NA 4 1 InChI=1S/C28H30N2O2/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26/h1-12,19,25H,13-18,20H2,(H2,29,31)/t25-/m1/s1 NC(=O)C([C@@H]1CCN(CCC2=CC=C3OCCC3=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1 27 12 HXGBXQDTNZMWGS-RUZDIDTESA-N OFP 2959 C27H30N4O 426.564 2014 5.25 -4.04 60607-34-3 38.82 1 oxatomide " -INDIGO-08151712112D 32 36 0 0 0 0 0 0 0 0999 V2000 2.8578 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0011 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0011 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2887 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2887 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0031 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0031 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 27 31 2 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 M END " orally active H1-histamine receptor antagonist used to treat chronic urticaria and allergic rhinitis f 18 8 1 0 0 1 7 NA 5 1 InChI=1S/C27H30N4O/c32-27-28-24-14-7-8-15-25(24)31(27)17-9-16-29-18-20-30(21-19-29)26(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-8,10-15,26H,9,16-21H2,(H,28,32) O=C1NC2=C(C=CC=C2)N1CCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1 27 BAINIUMDFURPJM-UHFFFAOYSA-N 2960 C23H30N4O2S 426.58 2112 4.21 -4.13 150915-41-6 56.75 0 perospirone -spirone " -INDIGO-08151712112D 32 36 0 0 0 0 0 0 0 0999 V2000 0.0000 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.6235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2744 -0.9785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2888 -1.5620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5723 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2888 -2.3870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2888 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -4.8620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0012 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -5.2735 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7177 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7177 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0012 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7177 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7177 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2888 -0.7370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2888 -3.2120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 16 12 1 0 0 0 0 13 17 2 0 0 0 0 18 13 1 0 0 0 0 14 19 1 0 0 0 0 14 20 2 0 0 0 0 18 16 1 0 0 0 0 16 21 1 0 0 0 0 16 31 1 1 0 0 0 18 22 1 0 0 0 0 18 32 1 1 0 0 0 19 23 1 0 0 0 0 19 24 2 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 23 25 1 0 0 0 0 23 28 2 0 0 0 0 24 29 1 0 0 0 0 26 27 1 0 0 0 0 28 30 1 0 0 0 0 29 30 2 0 0 0 0 M END " f 7 14 2 0 0 2 6 NA 6 0 InChI=1S/C23H30N4O2S/c28-22-17-7-1-2-8-18(17)23(29)27(22)12-6-5-11-25-13-15-26(16-14-25)21-19-9-3-4-10-20(19)30-24-21/h3-4,9-10,17-18H,1-2,5-8,11-16H2/t17-,18+ O=C1[C@H]2CCCC[C@H]2C(=O)N1CCCCN1CCN(CC1)C1=NSC2=CC=CC=C12 25 FBVFZWUMDDXLLG-HDICACEKSA-N 2964 C20H21N5O6 427.417 2073 -0.12 -3.97 137281-23-3 186.97 2 pemetrexed 2 -trexed " -INDIGO-08151712112D 31 33 0 0 0 0 0 0 0 0999 V2000 -1.7872 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9306 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9306 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6430 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2141 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6430 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6430 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3595 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3595 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0740 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -3.6235 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9306 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6451 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9306 -4.8621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -4.8621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3595 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0740 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3595 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 12 17 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 23 21 1 1 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 2 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 M END " Pemetrexed is a folate analog metabolic inhibitor that disrupts folate-dependent metabolic processes essential for cell replication. In vitro studies show that pemetrexed inhibits thymidylate synthase (TS), dihydrofolate reductase, and glycinamide ribonucleotide formyltransferase (GARFT), which are folate-dependent enzymes involved in the de novo biosynthesis of thymidine and purine nucleotides. Pemetrexed is taken into cells by membrane carriers such as the reduced folate carrier and membrane folate binding protein transport systems. Once in the cell, pemetrexed is converted to polyglutamate forms by the enzyme folylpolyglutamate synthetase. The polyglutamate forms are retained in cells and are inhibitors of TS and GARFT. f 10 5 5 0 0 5 9 NA 11 6 InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1 NC1=NC(=O)C2=C(NC=C2CCC2=CC=C(C=C2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N1 21 1 WBXPDJSOTKVWSJ-ZDUSSCGKSA-N OFP 2965 C19H17N5O5S 427.44 3537 4.11 -4.2 2315-08-4 154.2 0 salazosulfadimidine salazo- " -INDIGO-08151712112D 30 32 0 0 0 0 0 0 0 0999 V2000 2.1434 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.7985 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8404 -2.0840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0154 -2.0840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -4.0370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5764 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5764 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5764 -6.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -6.9234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2908 -6.9234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0032 -5.6870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 2 0 0 0 0 27 30 1 0 0 0 0 M END " f 16 2 1 0 0 1 5 NA 10 3 InChI=1S/C19H17N5O5S/c1-11-9-12(2)21-19(20-11)24-30(28,29)15-6-3-13(4-7-15)22-23-14-5-8-17(25)16(10-14)18(26)27/h3-10,25H,1-2H3,(H,26,27)(H,20,21,24)/b23-22+ CC1=CC(C)=NC(NS(=O)(=O)C2=CC=C(C=C2)\N=N\C2=CC(C(O)=O)=C(O)C=C2)=N1 23 DFPJEJKMDZFZHC-GHVJWSGMSA-N 2966 C16H17N3O7S2 427.45 550 -0.32 -3.34 35607-66-0 148.26 0 cefoxitin 14 cef- " -INDIGO-08151712112D 29 31 0 0 0 0 0 0 0 0999 V2000 -1.5313 -1.9448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2457 -2.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8168 -2.3583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2457 -3.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9602 -1.9448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0082 -2.3583 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8168 -3.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9602 -3.5948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0082 -3.1833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7247 -1.9448 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4002 -3.7647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2283 -4.3665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6132 -3.0891 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7247 -3.5948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4371 -2.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0595 -4.3665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2969 -3.5948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7247 -4.4198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4371 -3.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0102 -4.8333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4391 -4.8333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1515 -3.5948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5804 -3.5948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2969 -3.1833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5804 -4.4198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0082 -1.5333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 1 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 6 0 0 0 7 3 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 29 1 6 0 0 0 8 11 1 0 0 0 0 8 13 2 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 M END " A semisynthetic cephamycin antibiotic resistant to beta-lactamase. f 4 6 6 0 0 4 8 NA 10 3 InChI=1S/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/t14-,16+/m1/s1 CO[C@]1(NC(=O)CC2=CC=CS2)[C@H]2SCC(COC(N)=O)=C(N2C1=O)C(O)=O 20 9 WZOZEZRFJCJXNZ-ZBFHGGJFSA-N OFP 2968 C22H25N3O4S 427.52 1842 2.64 -4.1 31883-05-3 71.11 0 moracizine " -INDIGO-08151712112D 30 33 0 0 0 0 0 0 0 0999 V2000 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 23 28 1 0 0 0 0 18 29 1 0 0 0 0 10 29 1 0 0 0 0 29 30 2 0 0 0 0 7 30 1 0 0 0 0 M END " An antiarrhythmia agent used primarily for ventricular rhythm disturbances. f 12 8 2 0 0 2 6 NA 7 1 InChI=1S/C22H25N3O4S/c1-2-29-22(27)23-16-7-8-20-18(15-16)25(17-5-3-4-6-19(17)30-20)21(26)9-10-24-11-13-28-14-12-24/h3-8,15H,2,9-14H2,1H3,(H,23,27) CCOC(=O)NC1=CC=C2SC3=CC=CC=C3N(C(=O)CCN3CCOCC3)C2=C1 25 FUBVWMNBEHXPSU-UHFFFAOYSA-N OFM 2969 C24H33N3O4 427.545 2359 1.01 -3.59 95635-55-5 74.27 0 ranolazine 35 " -INDIGO-08151712112D 31 33 0 0 0 0 0 0 0 0999 V2000 2.8558 -2.1997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -2.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -2.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -2.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2847 -2.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -3.4382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -2.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -1.3747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2847 -1.3747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -2.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2847 -3.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -2.1997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9991 -0.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -3.4382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.3747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -2.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -1.3747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -0.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -1.3747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -2.1997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -0.9632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -2.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -3.4382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2908 -2.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -3.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2908 -3.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2908 -1.3747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0032 -2.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0032 -3.4382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 26 30 2 0 0 0 0 28 31 2 0 0 0 0 30 31 1 0 0 0 0 M END " An acetanilide and piperazine derivative that functions as a SODIUM CHANNEL BLOCKER and prevents the release of enzymes during MYOCARDIAL ISCHEMIA. It is used in the treatment of ANGINA PECTORIS. t 12 11 1 0 0 1 9 NA 7 2 InChI=1S/C24H33N3O4/c1-18-7-6-8-19(2)24(18)25-23(29)16-27-13-11-26(12-14-27)15-20(28)17-31-22-10-5-4-9-21(22)30-3/h4-10,20,28H,11-17H2,1-3H3,(H,25,29) COC1=C(OCC(O)CN2CCN(CC(=O)NC3=C(C)C=CC=C3C)CC2)C=CC=C1 18 19 XKLMZUWKNUAPSZ-UHFFFAOYSA-N OFP 2970 C27H29N3O2 427.548 4004 3.97 -5.25 137975-06-5 52.65 0 mozavaptan -vaptan " -INDIGO-08151712112D 32 35 0 0 0 0 0 0 0 0999 V2000 0.9314 -4.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6459 -3.9612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2109 -3.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9314 -5.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4974 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6182 -3.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6459 -5.6112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2170 -5.6112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4974 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2139 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9314 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6459 -6.4362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2170 -6.4362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2170 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2139 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9314 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9314 -6.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2170 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9314 -7.6727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9314 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4974 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2170 -8.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2170 -8.9111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4974 -7.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2099 -8.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4974 -6.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2099 -8.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9264 -7.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2099 -6.4362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9264 -6.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 14 9 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 13 18 1 0 0 0 0 14 17 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 28 31 2 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 M END " Mozavaptan is a benzazepine derivative that antagonizes the binding of arginine vasopressin (AVP) to vasopressin receptors. Mozavaptan can inhibit the antidiuretic action of AVP promoting aquaresis. t 18 7 2 0 0 2 4 NA 5 1 InChI=1S/C27H29N3O2/c1-19-9-4-5-10-22(19)26(31)28-21-16-14-20(15-17-21)27(32)30-18-8-13-24(29(2)3)23-11-6-7-12-25(23)30/h4-7,9-12,14-17,24H,8,13,18H2,1-3H3,(H,28,31) CN(C)C1CCCN(C(=O)C2=CC=C(NC(=O)C3=C(C)C=CC=C3)C=C2)C2=CC=CC=C12 26 WRNXUQJJCIZICJ-UHFFFAOYSA-N 2972 C18H22O8P2 428.314 3248 1 -4.32 522-40-7 133.52 0 fosfestrol -estr- " -INDIGO-08151712112D 28 29 0 0 0 0 0 0 0 0999 V2000 -0.3562 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -3.2119 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -1.1484 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.5169 -2.4954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6449 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3419 -2.4954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5169 -1.8629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6449 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3419 -1.8629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 22 28 1 0 0 0 0 M END " Rx of prostatic carcinoma; RN given refers to parent cpd with unspecified isomeric designation; structure f 12 4 2 0 0 0 8 NA 8 4 InChI=1S/C18H22O8P2/c1-3-17(13-5-9-15(10-6-13)25-27(19,20)21)18(4-2)14-7-11-16(12-8-14)26-28(22,23)24/h5-12H,3-4H2,1-2H3,(H2,19,20,21)(H2,22,23,24)/b18-17+ CC\C(=C(\CC)C1=CC=C(OP(O)(O)=O)C=C1)C1=CC=C(OP(O)(O)=O)C=C1 17 NLORYLAYLIXTID-ISLYRVAYSA-N OFM 2973 C21H14Ag2O6S2 642.19 3774 53370-43-7 114.4 methargen f NA 3003 C21H25BrN2O3 433.346 411 5.36 -3.93 57475-17-9 54.7 0 brovincamine -vin- " -INDIGO-08151712112D 28 32 0 0 0 0 0 0 0 0999 V2000 2.4955 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2099 -3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 -3.2222 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0666 -3.6378 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7810 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4934 -3.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0666 -4.4689 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0666 -1.9734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4934 -4.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -2.3890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -3.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -4.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 -4.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0666 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -4.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3521 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7831 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7831 -3.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4955 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4955 -3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2099 -1.9775 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0666 -2.8128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 1 0 0 0 4 3 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 28 1 1 0 0 0 9 5 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 1 0 0 0 9 16 1 6 0 0 0 10 14 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 13 19 1 0 0 0 0 15 20 1 0 0 0 0 15 21 2 0 0 0 0 17 18 1 0 0 0 0 17 22 2 0 0 0 0 18 23 2 0 0 0 0 20 24 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 M END " f 8 12 1 0 1 1 3 NA 5 1 InChI=1S/C21H25BrN2O3/c1-3-20-8-4-9-23-10-7-15-14-6-5-13(22)11-16(14)24(17(15)18(20)23)21(26,12-20)19(25)27-2/h5-6,11,18,26H,3-4,7-10,12H2,1-2H3/t18-,20+,21+/m1/s1 CC[C@@]12CCCN3CCC4=C([C@H]13)N(C1=CC(Br)=CC=C41)[C@](O)(C2)C(=O)OC 25 WYIJGAVIVKPUGJ-GIVPXCGWSA-N 2975 C25H28N6O 428.54 1481 4.69 -4.7 138402-11-6 87.13 1 irbesartan 148 -sartan " -INDIGO-08151712112D 32 36 0 0 0 0 0 0 0 0999 V2000 -1.1624 3.4358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2486 2.6153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5812 2.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 1.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7846 1.0799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2695 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7545 1.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5391 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5391 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7545 -0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7846 -0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0396 -1.0396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -0.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4211 -0.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0886 -0.6343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8422 -0.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9285 0.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2610 1.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5074 0.6711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6821 0.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3496 0.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1033 0.7079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1895 1.5284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5221 2.0133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7684 1.6778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1009 2.1627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1009 2.9877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3163 3.2427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8314 2.5752 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3163 1.9078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 5 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 28 32 1 0 0 0 0 M END " A spiro compound, biphenyl and tetrazole derivative that acts as an angiotensin II type 1 receptor antagonist. It is used in the management of HYPERTENSION, and in the treatment of kidney disease. f 13 10 2 0 0 2 7 NA 7 1 InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30) CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1 27 86 YOSHYTLCDANDAN-UHFFFAOYSA-N OFP 2976 C28H44O3 428.657 1881 8.07 -6.44 360-70-3 43.37 1 nandrolone decanoate -andr- " -INDIGO-08151712112D 35 38 0 0 0 0 0 0 0 0999 V2000 -1.7918 -2.3898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7918 -3.2150 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7918 -4.0484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0792 -2.7993 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5044 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5044 -4.4641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3666 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0792 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3666 -3.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2170 -3.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2170 -4.0484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5044 -5.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3645 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9297 -4.4641 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2170 -5.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3502 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3645 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9297 -5.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6423 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6423 -5.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3549 -4.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7816 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3549 -5.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0716 -5.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2109 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9256 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6403 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3549 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0696 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5044 -3.6389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2170 -4.8737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7918 -4.8737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9297 -3.6389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 34 1 6 0 0 0 4 8 1 1 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 32 1 1 0 0 0 7 9 1 0 0 0 0 8 13 1 0 0 0 0 11 10 1 0 0 0 0 14 11 1 0 0 0 0 11 33 1 6 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 35 1 1 0 0 0 15 18 1 0 0 0 0 16 20 1 0 0 0 0 18 21 2 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 M END " Decanoic acid ester of nandrolone that is used as an anabolic agent to prevent or treat WASTING SYNDROME associated with severe chronic illness or HIV infection (HIV WASTING SYNDROME). It may also be used in the treatment of POSTMENOPAUSAL OSTEOPOROSIS. f 0 24 4 0 0 2 10 NA 3 0 InChI=1S/C28H44O3/c1-3-4-5-6-7-8-9-10-27(30)31-26-16-15-25-24-13-11-20-19-21(29)12-14-22(20)23(24)17-18-28(25,26)2/h19,22-26H,3-18H2,1-2H3/t22-,23+,24+,25-,26-,28-/m0/s1 CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C 23 JKWKMORAXJQQSR-MOPIKTETSA-N OFM 2978 C18H13Cl4N3O 429.12 3408 6.27 -5.35 64211-45-6 39.41 1 oxiconazole 5 -conazole " -INDIGO-08151712112D 26 28 0 0 0 0 0 0 0 0999 V2000 0.5598 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1546 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1546 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5598 -2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2743 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2743 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5598 -3.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2743 -3.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1546 -3.5063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2743 -4.3313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6069 -4.8162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8618 -5.6008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6868 -5.6008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9417 -4.8162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1546 -4.3313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8691 -4.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5836 -4.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5836 -3.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2981 -3.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0126 -3.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0126 -4.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2981 -4.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2981 -5.5688 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.7270 -3.0937 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8691 -2.2688 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5598 0.2063 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 9 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 17 18 1 0 0 0 0 17 22 2 0 0 0 0 22 23 1 0 0 0 0 20 24 1 0 0 0 0 3 25 1 0 0 0 0 1 26 1 0 0 0 0 M END " f 15 2 1 0 4 1 6 NA 4 0 InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18+ ClC1=CC(Cl)=C(CO\N=C(/CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1 18 4 QRJJEGAJXVEBNE-HKOYGPOVSA-N OFP 2979 C18H21FINO2 429.274 3292 4.51 -4.72 180468-34-2 29.54 0 altropane -trop- " -INDIGO-08151712112D 23 25 0 0 0 0 0 0 0 0999 V2000 0.9351 -4.3074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6493 -3.8941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9351 -5.1320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1146 -2.5435 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3635 -4.3074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7100 -2.5435 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6302 -1.8989 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2987 -1.6902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2257 -1.8989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4461 -1.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3444 -2.3123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3383 -1.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2987 -0.7367 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0395 -1.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3444 -3.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0585 -1.8989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0524 -1.9194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0585 -3.5482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7727 -2.3123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7727 -1.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7727 -3.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4869 -1.9317 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 3.4869 -3.5482 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 5 1 0 0 0 0 4 1 1 6 0 0 0 4 6 1 0 0 0 0 7 4 1 0 0 0 0 6 8 1 6 0 0 0 6 9 1 0 0 0 0 7 10 1 6 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 14 1 0 0 0 0 13 10 1 1 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 13 8 1 0 0 0 0 13 14 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 17 20 2 0 0 0 0 18 21 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 M END " a SPECT imaging agent for viewing dopamine transporter sites f 6 9 3 0 2 1 5 NA 3 0 InChI=1S/C18H21FINO2/c1-23-18(22)17-15(12-3-5-13(19)6-4-12)11-14-7-8-16(17)21(14)10-2-9-20/h2-6,9,14-17H,7-8,10-11H2,1H3/b9-2+/t14-,15+,16+,17-/m0/s1 COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1C1=CC=C(F)C=C1)N2C\C=C\I 18 GTQLIPQFXVKRKJ-UNSMHXHVSA-N 3505 C12H13I3N2O2 597.961 1474 4.38 -4.86 5587-89-3 52.9 1 iopodic acid io- " -INDIGO-08151712112D 19 19 0 0 0 0 0 0 0 0999 V2000 1.4298 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5745 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7374 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -3.2140 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -1.5630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -3.2140 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -1.5630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5745 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 M END " Ionic monomeric contrast media. Usually the sodium or calcium salts are used for examination of the gall bladder and biliary tract. (From Martindale, The Extra Pharmacopoeia, 30th ed, p704) f 6 4 2 0 3 2 4 NA 4 1 InChI=1S/C12H13I3N2O2/c1-17(2)6-16-12-9(14)5-8(13)7(11(12)15)3-4-10(18)19/h5-6H,3-4H2,1-2H3,(H,18,19)/b16-6+ CN(C)\C=N\C1=C(I)C=C(I)C(CCC(O)=O)=C1I 9 YQNFBOJPTAXAKV-OMCISZLKSA-N OFM 3359 C31H48O6 516.719 1261 7.28 -5 6990-06-3 104.06 2 fusidic acid " -INDIGO-08151712112D 40 43 0 0 0 0 0 0 0 0999 V2000 0.0655 -5.8442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -5.1357 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3543 -4.7200 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0730 -4.7200 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3584 -5.9671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9481 -5.2934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -3.8887 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7795 -4.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -5.1357 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0730 -3.8887 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0730 -6.3828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -3.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -3.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7795 -3.8887 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7856 -4.3105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -5.9671 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4982 -4.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 -3.4770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4941 -3.4770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -6.3828 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2109 -5.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2088 -3.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -7.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2109 -5.9671 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3624 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9235 -3.4770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2088 -4.7139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9255 -6.3807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0771 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7918 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5064 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7918 -2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -5.5453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -3.0634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -6.7923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 1 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 10 4 1 0 0 0 0 4 38 1 1 0 0 0 5 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 39 1 6 0 0 0 14 8 1 0 0 0 0 9 15 1 1 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 13 1 0 0 0 0 10 18 1 6 0 0 0 16 11 1 0 0 0 0 14 12 1 0 0 0 0 12 19 2 0 0 0 0 14 20 1 1 0 0 0 16 21 1 0 0 0 0 16 40 1 6 0 0 0 17 22 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 6 0 0 0 21 27 1 0 0 0 0 27 22 1 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 24 30 2 0 0 0 0 25 31 1 0 0 0 0 25 32 2 0 0 0 0 27 33 1 6 0 0 0 28 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 M END " An antibiotic isolated from the fermentation broth of Fusidium coccineum. (From Merck Index, 11th ed). It acts by inhibiting translocation during protein synthesis. f 0 25 6 0 0 2 6 NA 6 3 InChI=1S/C31H48O6/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36)/b26-20-/t18-,21-,22-,23+,24+,25-,27-,29-,30-,31-/m0/s1 C[C@@H]1[C@H](O)CC[C@@]2(C)[C@H]1CC[C@@]1(C)[C@H]2[C@H](O)C[C@H]2\C([C@H](C[C@]12C)OC(C)=O)=C(/CCC=C(C)C)C(O)=O 24 IECPWNUMDGFDKC-MZJAQBGESA-N 2980 C24H31NO6 429.513 2423 2.04 -4.6 125926-17-2 85.3 0 sarpogrelate -grel- " -INDIGO-08151712112D 32 33 0 0 0 0 0 0 0 0999 V2000 -0.6374 -4.4893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4476 -4.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0973 -3.8656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7128 -4.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2529 -3.3979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9828 -4.8011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0630 -3.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6031 -2.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7930 -2.7742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3331 -4.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4132 -3.0861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9533 -2.4624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6833 -1.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2234 -1.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0335 -1.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3035 -1.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 -2.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0335 -3.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8436 -3.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1137 -4.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9238 -4.4893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1939 -5.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6538 -5.8924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8436 -5.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5736 -4.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3035 -6.3602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5736 -7.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1432 -4.4893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6833 -3.8656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4132 -5.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9877 -4.9570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7176 -3.5538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 7 5 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 12 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 20 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 10 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 2 31 2 0 0 0 0 2 32 1 0 0 0 0 M END " t 12 10 2 0 0 2 14 NA 7 1 InChI=1S/C24H31NO6/c1-25(2)16-21(31-24(28)14-13-23(26)27)17-30-22-10-5-4-8-19(22)12-11-18-7-6-9-20(15-18)29-3/h4-10,15,21H,11-14,16-17H2,1-3H3,(H,26,27) COC1=CC=CC(CCC2=C(OCC(CN(C)C)OC(=O)CCC(O)=O)C=CC=C2)=C1 15 FFYNAVGJSYHHFO-UHFFFAOYSA-N 2982 C25H35NO5 429.557 1642 5.03 -5.17 3625-06-7 57.23 1 mebeverine -verine " -INDIGO-08151712112D 31 32 0 0 0 0 0 0 0 0999 V2000 -2.5016 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3594 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0739 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3594 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0739 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9326 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9326 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3594 -4.8620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0739 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 19 17 1 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 M END " t 12 12 1 0 0 1 14 NA 6 0 InChI=1S/C25H35NO5/c1-6-26(19(2)17-20-9-12-22(28-3)13-10-20)15-7-8-16-31-25(27)21-11-14-23(29-4)24(18-21)30-5/h9-14,18-19H,6-8,15-17H2,1-5H3 CCN(CCCCOC(=O)C1=CC(OC)=C(OC)C=C1)C(C)CC1=CC=C(OC)C=C1 14 VYVKHNNGDFVQGA-UHFFFAOYSA-N 2983 C22H23NO4S2 429.55 2866 4.02 -5.14 81872-10-8 74.68 0 zofenopril -pril " -INDIGO-08151712112D 29 31 0 0 0 0 0 0 0 0999 V2000 -0.8516 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1372 -1.9735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5661 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8516 -3.5478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5773 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1372 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1965 -4.0534 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5333 -4.0534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2938 -1.9735 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5179 -3.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4647 -4.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2959 -4.8252 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0083 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2324 -4.0534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5179 -2.8149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0103 -5.2367 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0083 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7227 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7248 -4.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7227 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4372 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7248 -4.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4393 -5.2367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4372 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1517 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4393 -3.5866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1537 -4.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1517 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1537 -4.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 7 4 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 6 0 0 0 7 11 1 0 0 0 0 12 8 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 12 11 1 0 0 0 0 12 16 1 6 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 16 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 2 0 0 0 0 22 26 1 0 0 0 0 23 27 2 0 0 0 0 24 28 2 0 0 0 0 25 28 1 0 0 0 0 26 29 2 0 0 0 0 27 29 1 0 0 0 0 M END " f 12 7 3 0 0 3 8 NA 5 1 InChI=1S/C22H23NO4S2/c1-15(14-28-22(27)16-8-4-2-5-9-16)20(24)23-13-18(12-19(23)21(25)26)29-17-10-6-3-7-11-17/h2-11,15,18-19H,12-14H2,1H3,(H,25,26)/t15-,18+,19+/m1/s1 C[C@H](CSC(=O)C1=CC=CC=C1)C(=O)N1C[C@H](C[C@H]1C(O)=O)SC1=CC=CC=C1 20 IAIDUHCBNLFXEF-MNEFBYGVSA-N 2984 C29H35NO2 429.604 1805 4.47 -5.11 84371-65-3 40.54 0 mifepristone 2 -pris- " -INDIGO-08151712112D 34 38 0 0 0 0 0 0 0 0999 V2000 1.0727 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.2119 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0727 -4.0431 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3603 -2.7943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -2.7943 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3603 -4.4586 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4975 -4.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3541 -3.2119 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4995 -2.3828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.9693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3541 -4.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3603 -5.2898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2119 -2.7943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0665 -4.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3541 -5.7053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9264 -2.3828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0665 -5.2898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7789 -4.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 -1.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7789 -5.7053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4913 -4.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4913 -5.2898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2119 -1.5619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2058 -5.7012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9264 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2119 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3603 -3.6336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -4.8680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 34 1 6 0 0 0 8 4 1 1 0 0 0 5 9 1 6 0 0 0 5 10 1 1 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 33 1 1 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 15 3 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 17 21 1 0 0 0 0 18 23 1 0 0 0 0 19 24 2 0 0 0 0 21 25 2 0 0 0 0 22 26 1 0 0 0 0 23 27 2 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 M END " A progestational and glucocorticoid hormone antagonist. Its inhibition of progesterone induces bleeding during the luteal phase and in early pregnancy by releasing endogenous prostaglandins from the endometrium or decidua. As a glucocorticoid receptor antagonist, the drug has been used to treat hypercortisolism in patients with nonpituitary CUSHING SYNDROME. f 6 16 5 2 0 1 3 NA 3 1 InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1 CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)C1=CC=C(C=C1)N(C)C 28 2 VKHAHZOOUSRJNA-GCNJZUOMSA-N OFP 2985 C18H14F4N2O4S 430.37 367 2.71 -4.67 90357-06-5 107.26 0 bicalutamide 15 -lutamide " -INDIGO-08151712112D 29 30 0 0 0 0 0 0 0 0999 V2000 -2.0901 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3757 -5.6869 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -5.9879 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9151 -5.2734 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0901 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8025 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3736 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5170 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8025 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3736 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1946 -4.8315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0901 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 -2.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3736 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 -1.5620 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8977 -0.8455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -0.8455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1986 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1986 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9151 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9151 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6275 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6275 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3420 -3.2120 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 3 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 15 14 1 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 M END " Bicalutamide is a non-steroidal androgen receptor inhibitor. It competitively inhibits the action of androgens by binding to cytosol androgen receptors in the target tissue. Prostatic carcinoma is known to be androgen sensitive and responds to treatment that counteracts the effect of androgen and/or removes the source of androgen. t 12 4 1 1 4 1 6 NA 6 2 InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25) CC(O)(CS(=O)(=O)C1=CC=C(F)C=C1)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F 17 15 LKJPYSCBVHEWIU-UHFFFAOYSA-N OFP 2987 C25H34O6 430.541 419 2.9 -3.97 51333-22-3 93.06 0 budesonide 76 -onide " -INDIGO-08151712112D 35 39 0 0 0 0 0 0 0 0999 V2000 -0.0532 -1.1474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6606 -0.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7649 -0.7363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7097 -2.4665 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3744 -1.1474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -2.8837 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4214 -2.8837 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7097 -1.6362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5747 -2.0636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -3.7141 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7138 -2.4665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4214 -3.7141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1332 -2.4665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1332 -1.6362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7138 -4.1293 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4255 -2.8837 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8469 -1.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4255 -3.7141 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7138 -4.9596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -2.4706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5607 -1.6362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -4.1293 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4255 -5.3748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2745 -1.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -3.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -4.9596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8510 -3.7141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8510 -5.3748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5627 -4.1293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5627 -4.9596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2765 -5.3727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -4.5383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7138 -3.3051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4255 -4.5383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4214 -2.0595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 5 1 0 0 0 0 4 1 1 1 0 0 0 6 4 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 1 0 0 0 10 6 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 35 1 1 0 0 0 14 8 1 0 0 0 0 10 12 1 0 0 0 0 15 10 1 0 0 0 0 10 32 1 6 0 0 0 16 11 1 0 0 0 0 14 13 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 33 1 1 0 0 0 18 16 1 0 0 0 0 16 20 1 1 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 34 1 6 0 0 0 19 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 1 0 0 0 22 26 1 0 0 0 0 22 27 1 0 0 0 0 23 26 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 28 30 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 M END " A glucocorticoid used in the management of ASTHMA, the treatment of various skin disorders, and allergic RHINITIS. t 0 19 6 0 0 2 4 NA 6 2 InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21?,22+,23-,24-,25+/m0/s1 CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO 26 58 VOVIALXJUBGFJZ-KWVAZRHASA-N OFP 2988 C24H34N2O5 430.545 2712 2.1 -4.32 87679-37-6 95.94 0 trandolapril 38 -pril " -INDIGO-08151712112D 33 35 0 0 0 0 0 0 0 0999 V2000 -1.4351 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0082 -2.3788 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4351 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1495 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7227 -2.7903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0082 -1.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5805 -2.7985 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1495 -1.9735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4371 -2.3788 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5805 -1.9735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2929 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4351 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8640 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1516 -2.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4371 -1.5108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2929 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0094 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7227 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4351 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1516 -1.0973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7227 -1.0973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0094 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5805 -2.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5805 -3.6153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2970 -2.3788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5805 -1.0973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2970 -4.0288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0094 -2.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0094 -3.6153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5805 -1.1485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5805 -3.6235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 7 4 1 0 0 0 0 8 4 1 0 0 0 0 9 5 1 6 0 0 0 10 7 1 0 0 0 0 7 11 1 0 0 0 0 7 33 1 6 0 0 0 8 12 1 1 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 10 32 1 1 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 15 22 2 0 0 0 0 16 23 1 0 0 0 0 17 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 27 30 2 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 M END " The effect of trandolapril in hypertension appears to result primarily from the inhibition of circulating and tissue ACE activity thereby reducing angiotensin II formation, decreasing vasoconstriction, decreasing aldosterone secretion, and increasing plasma renin. Decreased aldosterone secretion leads to diuresis, natriuresis, and a small increase of serum potassium. Trandolapril is deesterified to the diacid metabolite, trandolaprilat, which is approximately eight times more active as an inhibitor of ACE activity. f 6 15 3 0 0 3 10 NA 7 2 InChI=1S/C24H34N2O5/c1-3-31-24(30)19(14-13-17-9-5-4-6-10-17)25-16(2)22(27)26-20-12-8-7-11-18(20)15-21(26)23(28)29/h4-6,9-10,16,18-21,25H,3,7-8,11-15H2,1-2H3,(H,28,29)/t16-,18+,19-,20-,21-/m0/s1 CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@@H]2C[C@H]1C(O)=O 20 17 VXFJYXUZANRPDJ-WTNASJBWSA-N OFP 2989 C28H34N2O2 430.592 3700 5.85 -5.47 15687-16-8 32.78 1 carbifene " -INDIGO-08151712112D 32 34 0 0 0 0 0 0 0 0999 V2000 -2.3774 -2.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6633 -3.0587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3774 -1.1478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0914 -3.0587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3349 -2.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9493 -2.6454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6633 -3.8832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6633 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8054 -2.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0914 -3.8832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3349 -1.2685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0468 -2.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2353 -3.0587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9493 -1.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9493 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5215 -3.0587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8054 -4.2944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0468 -0.8552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7629 -2.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4787 -2.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5215 -3.8832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7629 -1.2685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1928 -3.0587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9068 -2.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1928 -3.8832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6208 -3.0587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3349 -2.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3349 -1.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0509 -3.0587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0509 -1.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7629 -2.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7629 -1.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 2 0 0 0 0 11 18 1 0 0 0 0 12 19 2 0 0 0 0 13 20 1 0 0 0 0 16 21 2 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 2 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 M END " f 18 9 1 0 0 1 11 NA 4 0 InChI=1S/C28H34N2O2/c1-4-32-28(25-16-10-6-11-17-25,26-18-12-7-13-19-26)27(31)30(3)23-22-29(2)21-20-24-14-8-5-9-15-24/h5-19H,4,20-23H2,1-3H3 CCOC(C(=O)N(C)CCN(C)CCC1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 20 NQIZDFMZAXUZCZ-UHFFFAOYSA-N 2990 C27H34N4O 430.596 3478 3.19 -4.63 302-41-0 73.36 0 piritramide " -INDIGO-08151712112D 32 35 0 0 0 0 0 0 0 0999 V2000 -1.6633 -2.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9493 -2.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6633 -1.7002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3774 -2.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6208 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2353 -2.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0914 -2.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3774 -3.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6208 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3328 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4787 -2.9380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8075 -2.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0914 -4.1737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3328 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0489 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1907 -2.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4787 -3.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8075 -3.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0489 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9068 -2.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1907 -4.1737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9068 -3.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9068 -5.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6208 -4.1737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6208 -5.8391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1928 -5.8391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3328 -3.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6208 -4.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0489 -4.1737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3328 -5.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0489 -4.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6633 -0.8752 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 20 22 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 31 1 0 0 0 0 3 32 3 0 0 0 0 M END " A diphenylpropylamine with intense narcotic analgesic activity of long duration. It is a derivative of MEPERIDINE with similar activity and usage. f 12 13 1 1 0 1 7 NA 5 1 InChI=1S/C27H34N4O/c28-22-26(23-10-4-1-5-11-23,24-12-6-2-7-13-24)14-19-30-20-15-27(16-21-30,25(29)32)31-17-8-3-9-18-31/h1-2,4-7,10-13H,3,8-9,14-21H2,(H2,29,32) NC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)N1CCCCC1 22 IHEHEFLXQFOQJO-UHFFFAOYSA-N 2992 3613 1406-18-4 Vitamin E 2 A generic descriptor for all TOCOPHEROLS and TOCOTRIENOLS that exhibit ALPHA-TOCOPHEROL activity. By virtue of the phenolic hydrogen on the 2H-1-benzopyran-6-ol nucleus, these compounds exhibit varying degree of antioxidant activity, depending on the site and number of methyl groups and the type of ISOPRENOIDS. f NA 2 2993 C22H29N3O4S 431.55 1537 1.8 -3.25 206449-93-6 84.67 0 lafutidine -tidine " -INDIGO-08151712112D 30 32 0 0 0 0 0 0 0 0999 V2000 21.2610 -6.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2610 -5.2478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5465 -4.8353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8320 -5.2478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.8320 -6.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5465 -6.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1196 -4.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4071 -5.2478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6926 -4.8353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9781 -5.2478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9781 -6.0728 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.6926 -6.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4071 -6.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2656 -4.8364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5532 -5.2478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3903 -6.5077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6792 -6.0941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9654 -6.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2542 -6.0895 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.5404 -6.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8292 -6.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0745 -6.4181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5244 -5.8032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9392 -5.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7456 -5.2642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5532 -6.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8407 -6.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1282 -6.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6818 -5.2714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2568 -5.2668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 8 1 0 0 0 0 10 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 19 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 21 1 0 0 0 0 15 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 16 28 1 0 0 0 0 17 29 2 0 0 0 0 19 30 2 0 0 0 0 M END " histamine H(2)-receptor antagonist used as an antiulcer drug t 9 10 3 0 0 1 11 NA 7 1 InChI=1S/C22H29N3O4S/c26-21(18-30(27)17-20-7-6-14-28-20)23-9-2-5-13-29-22-15-19(8-10-24-22)16-25-11-3-1-4-12-25/h2,5-8,10,14-15H,1,3-4,9,11-13,16-18H2,(H,23,26)/b5-2- O=C(CS(=O)CC1=CC=CO1)NC\C=C/COC1=NC=CC(CN2CCCCC2)=C1 19 KMZQAVXSMUKBPD-DJWKRKHSSA-N 2994 C15H14ClN3O4S3 431.92 332 2.17 -4.55 91-33-8 118.69 0 benzthiazide -tizide " -INDIGO-08151712112D 26 28 0 0 0 0 0 0 0 0999 V2000 -1.2485 -3.0311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7184 -2.3987 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1862 -3.0311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4306 -1.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -1.9832 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4306 -1.1523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1429 -2.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -1.1523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7184 -0.7368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1429 -0.7368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8551 -1.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7102 -0.7388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8551 -1.1523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5694 -2.3966 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4245 -1.1523 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5694 -0.7388 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.2837 -1.9832 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9828 -3.1109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1580 -3.1109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1388 -0.7388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8531 -1.1523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8531 -1.9771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5673 -0.7388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5673 -2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2816 -1.1523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2816 -1.9771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 14 19 2 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 M END " f 12 2 1 0 1 1 5 NA 7 2 InChI=1S/C15H14ClN3O4S3/c16-11-6-12-14(7-13(11)25(17,20)21)26(22,23)19-15(18-12)9-24-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,18,19)(H2,17,20,21) NS(=O)(=O)C1=CC2=C(C=C1Cl)N=C(CSCC1=CC=CC=C1)NS2(=O)=O 21 NDTSRXAMMQDVSW-UHFFFAOYSA-N OFM 2996 C24H29FO6 432.488 3238 2.24 -4.17 1255-35-2 100.9 0 fluprednidene acetate -pred- " -INDIGO-08151712112D 33 36 0 0 0 0 0 0 0 0999 V2000 0.3522 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 -3.2149 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3522 -4.0484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0669 -2.7992 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3604 -2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3604 -4.4641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7795 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -2.3876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7795 -3.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -3.2149 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0730 -4.0484 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3604 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3502 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4941 -2.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 -2.8033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -4.8736 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -4.4641 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0730 -5.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2108 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -5.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 -4.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9255 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2108 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9255 -5.7070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3604 -3.6388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 -4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 33 1 6 0 0 0 4 8 1 1 0 0 0 4 9 1 6 0 0 0 4 10 1 0 0 0 0 11 5 1 0 0 0 0 12 6 1 0 0 0 0 6 13 1 0 0 0 0 6 32 1 1 0 0 0 7 10 1 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 10 16 2 0 0 0 0 12 11 1 0 0 0 0 11 17 1 1 0 0 0 12 18 1 6 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 19 22 1 1 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 20 23 1 0 0 0 0 21 25 1 0 0 0 0 23 26 2 0 0 0 0 24 27 2 0 0 0 0 25 28 1 0 0 0 0 25 29 2 0 0 0 0 26 30 1 0 0 0 0 27 30 1 0 0 0 0 30 31 2 0 0 0 0 M END " has anti-inflammatory & anti-allergic properties; minor descriptor (75-83); on-line & Index Medicus search PREGNADIENETRIOLS (75-83); RN given refers to (11beta)-isomer; structure f 0 15 9 0 1 3 4 NA 6 2 InChI=1S/C24H29FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,17-19,28,30H,1,5-6,9,11-12H2,2-4H3/t17-,18-,19-,21-,22-,23-,24-/m0/s1 CC(=O)OCC(=O)[C@@]1(O)C(=C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C 25 DEFOZIFYUBUHHU-IYQKUMFPSA-N 2997 C24H25FN6O 432.503 1824 3.2 -3.69 108612-45-9 65.76 0 mizolastine -astine " -INDIGO-08151712112D 32 36 0 0 0 0 0 0 0 0999 V2000 -1.7872 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0748 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5037 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0748 -4.4485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5037 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9326 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9326 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -0.7370 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9285 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6430 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9285 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 10 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 30 32 2 0 0 0 0 M END " a long-acting H1-antihistamine indicated for the symptomatic relief of seasonal allergic rhinoconjunctivitis (hay fever), perennial allergic rhinoconjunctivitis and urticaria f 13 7 4 0 1 2 5 NA 7 1 InChI=1S/C24H25FN6O/c1-29(23-26-13-10-22(32)28-23)19-11-14-30(15-12-19)24-27-20-4-2-3-5-21(20)31(24)16-17-6-8-18(25)9-7-17/h2-10,13,19H,11-12,14-16H2,1H3,(H,26,28,32) CN(C1CCN(CC1)C1=NC2=C(C=CC=C2)N1CC1=CC=C(F)C=C1)C1=NC=CC(=O)N1 28 PVLJETXTTWAYEW-UHFFFAOYSA-N 3477 C33H35N5O5 581.673 1043 4.66 -3.42 113-15-5 118.21 1 ergotamine 8 " -INDIGO-08151712112D 45 52 0 0 0 0 0 0 0 0999 V2000 -1.1443 -2.8824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3193 -2.8824 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5056 -2.8824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7329 -2.1679 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7329 -3.5948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9171 -2.1659 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5056 -4.3092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3193 -1.4494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5579 -2.1679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3193 -4.3092 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7421 -2.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5056 -1.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0870 -4.8926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7329 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5579 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3193 -5.1342 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1443 -4.3092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4566 -2.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9171 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0338 -5.5457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1690 -2.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4566 -3.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7483 -5.1342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0338 -6.3707 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8855 -2.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1690 -3.8159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7462 -6.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3214 -6.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8855 -3.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7462 -7.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3214 -7.6194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4586 -8.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0338 -8.0350 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3930 -8.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4586 -8.8661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1731 -7.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0338 -8.8661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7462 -9.2817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1731 -9.2817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8855 -8.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7462 -10.1129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1731 -10.1129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8855 -8.8661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0338 -7.2100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0921 -2.1679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 45 1 1 0 0 0 10 5 1 0 0 0 0 6 11 1 6 0 0 0 6 12 1 0 0 0 0 10 7 1 0 0 0 0 7 13 2 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 6 0 0 0 10 17 1 1 0 0 0 11 18 1 0 0 0 0 12 19 2 0 0 0 0 14 15 1 0 0 0 0 16 20 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 20 23 2 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 24 20 1 1 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 25 29 2 0 0 0 0 26 29 1 0 0 0 0 27 30 2 0 0 0 0 28 31 1 0 0 0 0 30 32 1 0 0 0 0 33 30 1 0 0 0 0 33 31 1 0 0 0 0 31 34 1 0 0 0 0 32 35 2 0 0 0 0 32 36 1 0 0 0 0 33 37 1 0 0 0 0 33 44 1 1 0 0 0 35 38 1 0 0 0 0 35 39 1 0 0 0 0 36 40 2 0 0 0 0 37 38 1 0 0 0 0 38 41 2 0 0 0 0 39 42 1 0 0 0 0 39 43 2 0 0 0 0 40 43 1 0 0 0 0 41 42 1 0 0 0 0 M END " A vasoconstrictor found in ergot of Central Europe. It is a serotonin agonist that has been used as an oxytocic agent and in the treatment of MIGRAINE DISORDERS. f 14 14 5 0 0 3 4 NA 10 3 InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,25-,26+,27+,32-,33+/m1/s1 CN1C[C@@H](C=C2[C@H]1CC1=CNC3=CC=CC2=C13)C(=O)N[C@]1(C)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](CC3=CC=CC=C3)N2C1=O 43 8 XCGSFFUVFURLIX-VFGNJEKYSA-N OFP 2998 C25H36O6 432.557 3959 3.48 -4.5 13609-67-1 100.9 0 hydrocortisone butyrate 18 -cort- " -INDIGO-08151712112D 34 37 0 0 0 0 0 0 0 0999 V2000 1.4232 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -1.9740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8525 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -2.7992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -2.3897 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4211 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5671 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -1.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -3.2231 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7167 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4211 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2818 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -1.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -3.6388 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4293 -2.3897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4293 -3.2231 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7167 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1440 -1.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1440 -3.6388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4293 -4.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1440 -2.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1440 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -4.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5692 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5692 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2838 -4.8818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -2.8136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4293 -4.0483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -4.0483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 1 1 6 0 0 0 3 6 1 1 0 0 0 7 3 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 1 0 0 0 13 7 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 13 34 1 6 0 0 0 19 14 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 32 1 1 0 0 0 20 19 1 0 0 0 0 19 22 1 1 0 0 0 20 23 1 0 0 0 0 20 33 1 6 0 0 0 21 24 1 0 0 0 0 23 25 1 1 0 0 0 23 26 1 0 0 0 0 23 27 1 0 0 0 0 24 26 1 0 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 M END " f 0 20 5 0 0 3 6 NA 6 2 InChI=1S/C25H36O6/c1-4-5-21(30)31-25(20(29)14-26)11-9-18-17-7-6-15-12-16(27)8-10-23(15,2)22(17)19(28)13-24(18,25)3/h12,17-19,22,26,28H,4-11,13-14H2,1-3H3/t17-,18-,19-,22+,23-,24-,25-/m0/s1 CCCC(=O)O[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C)C(=O)CO 24 16 BMCQMVFGOVHVNG-TUFAYURCSA-N OFP 2999 C26H40O5 432.601 1551 3.6 -4.53 130209-82-4 86.99 0 latanoprost 24 -prost " -INDIGO-08151712112D 31 32 0 0 0 0 0 0 0 0999 V2000 -0.0716 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6428 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0716 -2.7984 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4678 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7534 -3.3041 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5814 -3.3041 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1822 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4699 -2.8906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5159 -4.0758 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3757 -3.0768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3153 -4.0758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8967 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1843 -3.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0010 -4.7432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6111 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8988 -2.8906 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3256 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6132 -3.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8988 -2.0656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0401 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3256 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3276 -2.8906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7566 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0421 -3.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4710 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7566 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7545 -2.8906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0421 -4.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4710 -3.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7545 -4.5406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4710 -4.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 1 1 1 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 6 0 0 0 9 5 1 0 0 0 0 6 10 1 1 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 1 0 0 0 12 15 1 0 0 0 0 16 13 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 6 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 20 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 M END " A prostaglandin F analog used to treat OCULAR HYPERTENSION in patients with GLAUCOMA. f 6 17 3 0 0 1 14 NA 5 3 InChI=1S/C26H40O5/c1-19(2)31-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)17-16-21(27)15-14-20-10-6-5-7-11-20/h3,5-8,10-11,19,21-25,27-29H,4,9,12-18H2,1-2H3/b8-3-/t21-,22+,23+,24-,25+/m0/s1 CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCC1=CC=CC=C1 13 24 GGXICVAJURFBLW-CEYXHVGTSA-N OFP 3000 C9H9I2NO3 432.984 3146 -0.28 -2.92 300-39-0 83.55 0 diiodotyrosine " -INDIGO-08151712112D 15 15 0 0 0 0 0 0 0 0999 V2000 0.3582 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.9734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3562 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.5620 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -4.0369 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 1 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 13 15 1 0 0 0 0 M END " A product from the iodination of MONOIODOTYROSINE. In the biosynthesis of thyroid hormones, diiodotyrosine residues are coupled with other monoiodotyrosine or diiodotyrosine residues to form T4 or T3 thyroid hormones (THYROXINE and TRIIODOTHYRONINE). f 6 2 1 0 2 1 3 NA 4 3 InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1 N[C@@H](CC1=CC(I)=C(O)C(I)=C1)C(O)=O 7 NYPYHUZRZVSYKL-ZETCQYMHSA-N 3001 C28H33ClN2 433.04 416 8.06 -6.25 82-95-1 6.48 1 buclizine -izine " -INDIGO-08151712112D 31 34 0 0 0 0 0 0 0 0999 V2000 -1.7872 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.6235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -4.4485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -4.8620 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 M END " t 18 10 0 0 1 0 6 NA 2 0 InChI=1S/C28H33ClN2/c1-28(2,3)25-13-9-22(10-14-25)21-30-17-19-31(20-18-30)27(23-7-5-4-6-8-23)24-11-15-26(29)16-12-24/h4-16,27H,17-21H2,1-3H3 CC(C)(C)C1=CC=C(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)C=C1 22 MOYGZHXDRJNJEP-UHFFFAOYSA-N OFM 3002 C17H18Cl2N2O5S 433.3 699 3.23 -4.19 1926-49-4 95.94 0 clometocillin -cillin " -INDIGO-08151712112D 28 30 0 0 0 0 0 0 0 0999 V2000 -0.0491 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7636 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6653 -2.3870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4780 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7636 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4903 -2.3870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6653 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4780 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1925 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4903 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1986 -1.9734 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0819 -3.7933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1925 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1925 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9090 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9049 -3.2120 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9049 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9090 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6214 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6193 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9090 -4.4484 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6214 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3338 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6193 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3358 -3.6234 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4903 -1.5620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1184 -1.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7299 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 1 1 1 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 26 1 6 0 0 0 7 10 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 16 10 1 0 0 0 0 11 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 17 1 0 0 0 0 16 20 1 6 0 0 0 18 21 1 0 0 0 0 18 22 2 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 20 24 2 0 0 0 0 22 25 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 M END " f 6 8 3 0 2 3 5 NA 7 2 InChI=1S/C17H18Cl2N2O5S/c1-17(2)12(16(24)25)21-14(23)10(15(21)27-17)20-13(22)11(26-3)7-4-5-8(18)9(19)6-7/h4-6,10-12,15H,1-3H3,(H,20,22)(H,24,25)/t10-,11?,12+,15-/m1/s1 COC(C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O)C1=CC(Cl)=C(Cl)C=C1 18 JKXQBIZCQJLVOS-GSNLGQFWSA-N 3004 C23H31NO7 433.501 1859 2.78 -3.66 128794-94-5 94.53 0 mycophenolate mofetil 43 " -INDIGO-08151712112D 31 33 0 0 0 0 0 0 0 0999 V2000 2.8599 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0033 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2888 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0033 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2888 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5744 -4.4485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5744 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0033 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0033 -5.2735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 31 1 0 0 0 0 M END " Mycophenolate mofetil is a prodrug of mycophenolic acid, an inhibitor of inosine-5'-monophosphate dehydrogenase. MPA depletes guanosine nucleotides preferentially in T and B lymphocytes and inhibits their proliferation. f 6 13 4 0 0 2 10 NA 8 1 InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+ COC1=C(C)C2=C(C(=O)OC2)C(O)=C1C\C=C(/C)CCC(=O)OCCN1CCOCC1 18 30 RTGDFNSFWBGLEC-SYZQJQIISA-N OFP 3005 C25H27N3O4 433.508 296 1.47 -3.75 256411-32-2 91.76 0 belotecan -tecan " -INDIGO-08151712112D 32 36 0 0 0 0 0 0 0 0999 V2000 -1.7851 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -1.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3521 -1.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2120 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -3.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -3.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3521 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2120 -3.2243 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9244 -1.9776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -4.0554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0645 -3.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2120 -4.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9265 -3.6358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9244 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3521 -4.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7790 -2.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0645 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9265 -4.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6389 -3.2202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3521 -5.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4934 -3.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7769 -4.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0645 -5.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2079 -2.8108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7769 -5.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9224 -3.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6389 -2.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9224 -4.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 10 1 0 0 0 0 12 7 1 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 14 2 0 0 0 0 11 15 2 0 0 0 0 12 16 1 1 0 0 0 12 17 1 6 0 0 0 12 18 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 18 23 2 0 0 0 0 19 21 1 0 0 0 0 19 24 2 0 0 0 0 20 25 1 0 0 0 0 21 26 2 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 27 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 M END " f 9 10 6 0 0 2 5 NA 7 2 InChI=1S/C25H27N3O4/c1-4-25(31)19-11-21-22-17(12-28(21)23(29)18(19)13-32-24(25)30)15(9-10-26-14(2)3)16-7-5-6-8-20(16)27-22/h5-8,11,14,26,31H,4,9-10,12-13H2,1-3H3/t25-/m0/s1 CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=C(CCNC(C)C)C4=CC=CC=C4N=C13)C2=O 27 LNHWXBUNXOXMRL-VWLOTQADSA-N 3006 C22H25F2N3O2S 433.52 3328 4.33 -4.95 144665-07-6 48.83 0 lubeluzole " -INDIGO-08151712112D 30 33 0 0 0 0 0 0 0 0999 V2000 -2.1454 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -1.5620 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0033 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0033 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7178 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7178 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.7985 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1434 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2888 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2888 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2888 -5.2735 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7157 -4.4485 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 19 18 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 6 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 26 29 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 M END " a benzothiazole compound; used for the treatment of acute ischemic stroke; R-91154 is the inactive isomer f 13 9 0 0 2 0 7 NA 5 1 InChI=1S/C22H25F2N3O2S/c1-26(22-25-20-4-2-3-5-21(20)30-22)15-8-10-27(11-9-15)13-16(28)14-29-17-6-7-18(23)19(24)12-17/h2-7,12,15-16,28H,8-11,13-14H2,1H3/t16-/m0/s1 CN(C1CCN(C[C@H](O)COC2=CC(F)=C(F)C=C2)CC1)C1=NC2=C(S1)C=CC=C2 20 OZFSWVOEXHGDES-INIZCTEOSA-N 3008 C20H22N2O7S 434.46 2452 2.94 -4.46 127373-66-4 138.87 0 sivelestat -elestat " -INDIGO-08151712112D 30 31 0 0 0 0 0 0 0 0999 V2000 2.1434 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.6235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9735 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4115 -1.2590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4135 -1.2590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0012 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0012 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 M END " inhibitor of neutrophil elastase; structure given in first source f 12 5 3 0 0 3 8 NA 9 3 InChI=1S/C20H22N2O7S/c1-20(2,3)19(26)29-13-8-10-14(11-9-13)30(27,28)22-16-7-5-4-6-15(16)18(25)21-12-17(23)24/h4-11,22H,12H2,1-3H3,(H,21,25)(H,23,24) CC(C)(C)C(=O)OC1=CC=C(C=C1)S(=O)(=O)NC1=C(C=CC=C1)C(=O)NCC(O)=O 20 BTGNGJJLZOIYID-UHFFFAOYSA-N 3009 C24H31FO6 434.504 3237 2.33 -4.4 2119-75-7 100.9 0 fluperolone " -INDIGO-08151712112D 33 36 0 0 0 0 0 0 0 0999 V2000 -0.3583 -4.8736 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -4.0484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3543 -4.4641 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0710 -4.4641 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3583 -3.2149 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0669 -4.0484 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3543 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7836 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -2.8033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -3.2149 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4941 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -5.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7836 -5.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -4.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -2.7992 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4941 -3.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -2.3877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 -5.7070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -1.5624 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0669 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2108 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -3.6388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2106 -0.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2106 0.5003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9251 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 29 1 1 0 0 0 4 8 1 1 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 1 0 0 0 5 12 1 0 0 0 0 13 6 1 0 0 0 0 6 14 1 0 0 0 0 6 30 1 6 0 0 0 7 15 1 0 0 0 0 9 15 1 0 0 0 0 9 16 2 0 0 0 0 10 17 2 0 0 0 0 13 12 1 0 0 0 0 13 18 1 1 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 16 21 1 0 0 0 0 17 21 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 1 0 0 0 19 23 1 6 0 0 0 21 24 2 0 0 0 0 22 25 1 0 0 0 0 22 26 2 0 0 0 0 25 27 1 0 0 0 0 25 28 1 1 0 0 0 28 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 M END " f 0 17 7 0 1 3 4 NA 6 2 InChI=1S/C24H31FO6/c1-13(31-14(2)26)20(29)23(30)10-8-17-18-6-5-15-11-16(27)7-9-21(15,3)24(18,25)19(28)12-22(17,23)4/h7,9,11,13,17-19,28,30H,5-6,8,10,12H2,1-4H3/t13-,17-,18-,19-,21-,22-,23-,24-/m0/s1 C[C@H](OC(C)=O)C(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C 24 HHPZZKDXAFJLOH-QZIXMDIESA-N 3010 C24H31FO6 434.504 2726 2.21 -4.01 76-25-5 93.06 0 triamcinolone acetonide 321 -olone " -INDIGO-08151712112D 34 38 0 0 0 0 0 0 0 0999 V2000 0.1049 -1.7378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8194 -1.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6095 -1.3263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -3.0769 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5338 -1.7378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -3.4925 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1373 -3.4925 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4248 -2.2457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1392 -2.6736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -4.3236 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -3.0769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1373 -4.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8497 -3.0769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8497 -2.2457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.7392 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7124 -3.4925 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5641 -1.8322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8497 -1.4207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -4.3236 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -5.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -3.0810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -5.1486 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -4.7392 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7124 -5.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -3.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -5.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -4.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -5.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8517 -4.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8517 -5.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5662 -5.9839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -5.1486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1373 -2.6675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 5 1 0 0 0 0 4 1 1 1 0 0 0 6 4 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 1 0 0 0 10 6 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 34 1 1 0 0 0 8 14 1 0 0 0 0 10 12 1 0 0 0 0 15 10 1 0 0 0 0 10 32 1 6 0 0 0 16 11 1 0 0 0 0 13 14 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 15 33 1 1 0 0 0 19 16 1 0 0 0 0 16 21 1 1 0 0 0 19 22 1 6 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 23 25 1 1 0 0 0 23 26 1 0 0 0 0 23 27 1 0 0 0 0 24 26 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 28 30 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 M END " An esterified form of TRIAMCINOLONE. It is an anti-inflammatory glucocorticoid used topically in the treatment of various skin disorders. Intralesional, intramuscular, and intra-articular injections are also administered under certain conditions. f 0 18 6 0 1 2 2 NA 6 2 InChI=1S/C24H31FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h7-9,15-17,19,26,28H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/m0/s1 CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO 26 273 YNDXUCZADRHECN-JNQJZLCISA-N OFP 3012 C24H31FO6 434.504 1201 2.41 -4.07 3385-03-3 93.06 0 flunisolide 4 " -INDIGO-08151712112D 35 39 0 0 0 0 0 0 0 0999 V2000 0.3112 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4033 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -3.0768 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7400 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -3.4924 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1372 -3.4924 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4248 -2.2457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1392 -2.6735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -4.3235 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -3.0768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -4.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8496 -3.0768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8496 -2.2457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.7391 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7124 -3.4924 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5641 -1.8322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8496 -1.4207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -4.3235 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -5.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 -3.0809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 -4.7391 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7124 -5.9858 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4268 -3.9141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 -5.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1392 -4.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -6.8108 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1392 -5.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8517 -4.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8517 -5.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5661 -5.9838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -5.1485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -5.1485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 5 1 0 0 0 0 4 1 1 1 0 0 0 6 4 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 1 0 0 0 10 6 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 35 1 1 0 0 0 8 14 1 0 0 0 0 10 12 1 0 0 0 0 15 10 1 0 0 0 0 10 32 1 6 0 0 0 16 11 1 0 0 0 0 13 14 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 15 33 1 1 0 0 0 19 16 1 0 0 0 0 16 21 1 1 0 0 0 19 22 1 0 0 0 0 19 34 1 6 0 0 0 23 20 1 0 0 0 0 22 24 1 1 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 23 25 1 0 0 0 0 23 27 1 6 0 0 0 25 28 2 0 0 0 0 26 29 2 0 0 0 0 28 30 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 M END " corticosteroid prescribed as treatment for allergic rhinitis f 0 18 6 0 1 2 2 NA 6 2 InChI=1S/C24H31FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h5-7,13-14,16-17,19-20,26,28H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,20+,22-,23-,24+/m0/s1 CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO 26 4 XSFJVAJPIHIPKU-XWCQMRHXSA-N OFP 3013 C24H31FO6 434.504 826 2.32 -4.42 1177-87-3 100.9 0 dexamethasone acetate " -INDIGO-08151712112D 33 36 0 0 0 0 0 0 0 0999 V2000 0.3522 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 -3.2149 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3522 -4.0484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0669 -2.7992 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3604 -2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3604 -4.4641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7795 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -2.3876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7795 -3.2149 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0730 -3.2149 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0730 -4.0484 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3604 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3502 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4941 -2.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 -2.8033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -4.8736 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -4.4641 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0730 -5.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2108 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -5.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 -4.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9255 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2108 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9255 -5.7070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3604 -3.6388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 -4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 33 1 6 0 0 0 4 8 1 1 0 0 0 4 9 1 6 0 0 0 4 10 1 0 0 0 0 11 5 1 0 0 0 0 12 6 1 0 0 0 0 6 13 1 0 0 0 0 6 32 1 1 0 0 0 10 7 1 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 10 16 1 6 0 0 0 12 11 1 0 0 0 0 11 17 1 1 0 0 0 12 18 1 6 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 19 22 1 1 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 20 23 1 0 0 0 0 21 25 1 0 0 0 0 23 26 2 0 0 0 0 24 27 2 0 0 0 0 25 28 1 0 0 0 0 25 29 2 0 0 0 0 26 30 1 0 0 0 0 27 30 1 0 0 0 0 30 31 2 0 0 0 0 M END " f 0 17 7 0 1 3 4 NA 6 2 InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17+,18+,19+,21+,22+,23+,24+/m1/s1 C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(C)=O 24 AKUJBENLRBOFTD-RPRRAYFGSA-N OFM 3014 C24H31FO6 434.504 349 2.32 -4.42 987-24-6 100.9 0 betamethasone acetate 18 " -INDIGO-08151712112D 33 36 0 0 0 0 0 0 0 0999 V2000 0.3522 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 -3.2149 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3522 -4.0484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0669 -2.7992 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3604 -2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3604 -4.4641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7795 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -2.3876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7795 -3.2149 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0730 -3.2149 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0730 -4.0484 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3604 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3502 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4941 -2.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 -2.8033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -4.8736 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -4.4641 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0730 -5.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2108 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -5.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 -4.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9255 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2108 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9255 -5.7070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3604 -3.6388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 -4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 33 1 6 0 0 0 4 8 1 1 0 0 0 4 9 1 6 0 0 0 4 10 1 0 0 0 0 11 5 1 0 0 0 0 12 6 1 0 0 0 0 6 13 1 0 0 0 0 6 32 1 1 0 0 0 10 7 1 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 10 16 1 1 0 0 0 12 11 1 0 0 0 0 11 17 1 1 0 0 0 12 18 1 6 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 19 22 1 1 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 20 23 1 0 0 0 0 21 25 1 0 0 0 0 23 26 2 0 0 0 0 24 27 2 0 0 0 0 25 28 1 0 0 0 0 25 29 2 0 0 0 0 26 30 1 0 0 0 0 27 30 1 0 0 0 0 30 31 2 0 0 0 0 M END " A glucocorticoid given orally, parenterally, by local injection, by inhalation, or applied topically in the management of various disorders in which corticosteroids are indicated. Its lack of mineralocorticoid properties makes betamethasone particularly suitable for treating cerebral edema and congenital adrenal hyperplasia. (From Martindale, The Extra Pharmacopoeia, 30th ed, p724) f 0 17 7 0 1 3 4 NA 6 2 InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17-,18-,19-,21-,22-,23-,24-/m0/s1 C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(C)=O 24 17 AKUJBENLRBOFTD-QZIXMDIESA-N OFP 4874 5093 241473-69-8 reslizumab 1 -zumab Reslizumab is an interleukin-5 antagonist (IgG4, kappa). IL-5 is the major cytokine responsible for the growth and differentiation, recruitment, activation, and survival of eosinophils. Reslizumab binds to IL-5 with a dissociation constant of 81 pM, inhibiting the bioactivity of IL-5 by blocking its binding to the alpha chain of the IL-5 receptor complex expressed on the eosinophil surface. Inflammation is an important component in the pathogenesis of asthma. Multiple cell types (e.g., mast cells, eosinophils, neutrophils, macrophages, lymphocytes) and mediators (e.g., histamine, eicosanoids, leukotrienes, cytokines) are involved in inflammation. Reslizumab, by inhibiting IL-5 signaling, reduces the production and survival of eosinophils; however, the mechanism of reslizumab action in asthma has not been definitively established. f NA 1 3015 C20H26N4O5S 434.51 4002 2.4 -4 84845-75-0 102.04 0 niperotidine -tidine " -INDIGO-08151712112D 30 32 0 0 0 0 0 0 0 0999 V2000 1.7380 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0236 -5.6870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4525 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3091 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1690 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4525 -6.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3091 -4.4485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4053 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8814 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1690 -6.9235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4053 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8814 -6.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5979 -5.2735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4053 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3123 -6.5120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3123 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1198 -2.7985 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1198 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8343 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5180 -2.0656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0717 -0.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1710 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9049 -0.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8855 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5999 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3144 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5999 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1198 -6.0995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1198 -6.9245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8343 -5.6870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 8 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 M CHG 2 28 1 30 -1 M END " f 10 8 2 0 0 0 12 NA 9 2 InChI=1S/C20H26N4O5S/c1-23(2)11-16-4-5-17(29-16)13-30-8-7-21-20(12-24(25)26)22-10-15-3-6-18-19(9-15)28-14-27-18/h3-6,9,12,21-22H,7-8,10-11,13-14H2,1-2H3 CN(C)CC1=CC=C(CSCCNC(NCC2=CC3=C(OCO3)C=C2)=C[N+]([O-])=O)O1 17 HXRSXEDVVARPHP-UHFFFAOYSA-N 3016 C20H26N4O5S 434.51 1304 2.35 -3.96 24477-37-0 130.4 0 glisolamide gli- " -INDIGO-08151712112D 30 32 0 0 0 0 0 0 0 0999 V2000 1.1485 -3.2120 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8629 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5599 -2.4975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7349 -2.4975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4340 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5773 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4340 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2805 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5773 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2918 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2805 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9949 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2918 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9949 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2918 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0083 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7094 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0083 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7207 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7094 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7207 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4238 -6.0984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4238 -6.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7094 -7.3369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1403 -7.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7933 -6.8313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4064 -8.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4750 -7.3369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2376 -8.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7227 -8.7761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 11 14 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 M END " f 9 9 2 0 0 2 6 NA 9 3 InChI=1S/C20H26N4O5S/c1-14-13-18(23-29-14)19(25)21-12-11-15-7-9-17(10-8-15)30(27,28)24-20(26)22-16-5-3-2-4-6-16/h7-10,13,16H,2-6,11-12H2,1H3,(H,21,25)(H2,22,24,26) CC1=CC(=NO1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1 23 GZKDXUIWCNCNBJ-UHFFFAOYSA-N 3017 C23H25F3N2OS 434.52 1211 4.34 -5.04 2709-56-0 26.71 0 flupentixol " -INDIGO-08151712112D 30 33 0 0 0 0 0 0 0 0999 V2000 6.3124 -1.8483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5979 -2.2608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5979 -3.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3124 -3.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0268 -3.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0268 -2.2608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3124 -4.3234 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.0268 -4.7359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7413 -4.3234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7413 -3.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0268 -5.5609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7413 -5.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4558 -5.5609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4558 -4.7359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4558 -3.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1703 -5.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8847 -5.5609 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.1703 -6.7984 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.8847 -6.3859 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.1703 -2.6734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8847 -3.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5992 -2.6734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3137 -3.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0282 -2.6734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0282 -1.8484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3137 -1.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5992 -1.8484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7426 -1.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7426 -0.6109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4571 -0.1984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 4 7 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 8 11 2 0 0 0 0 9 14 2 0 0 0 0 9 8 1 0 0 0 0 10 15 2 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 22 23 1 0 0 0 0 22 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 M END " A thioxanthene neuroleptic that, unlike CHLORPROMAZINE, is claimed to have CNS-activating properties. It is used in the treatment of psychoses although not in excited or manic patients. (From Martindale, The Extra Pharmacopoeia, 30th ed, p595) f 12 9 2 0 3 0 6 NA 3 1 InChI=1S/C23H25F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,29H,3,9-15H2 OCCN1CCN(CCC=C2C3=CC=CC=C3SC3=CC=C(C=C23)C(F)(F)F)CC1 21 NJMYODHXAKYRHW-UHFFFAOYSA-N 3018 C27H31ClN2O 435.01 3090 6.81 -5.82 522-18-9 15.71 1 chlorbenzoxamine " -INDIGO-08151712112D 31 34 0 0 0 0 0 0 0 0999 V2000 -1.9704 -3.1436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2560 -2.7311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9703 -3.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6858 -2.7316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5414 -3.1459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2560 -4.3810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6848 -4.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6839 -1.9079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4003 -3.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1731 -2.7334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5415 -3.9686 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2559 -5.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6849 -5.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4002 -1.4942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1128 -2.7329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8884 -3.1453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9703 -5.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1147 -1.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8875 -3.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6029 -2.7328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6028 -4.3828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3164 -3.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3173 -3.9703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0309 -4.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0318 -5.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7443 -5.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3173 -5.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4588 -5.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7462 -6.4452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3154 -6.4439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0317 -6.8577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 12 17 2 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 27 30 2 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 M END " t 18 9 0 0 1 0 8 NA 3 0 InChI=1S/C27H31ClN2O/c1-22-9-5-6-12-24(22)21-30-17-15-29(16-18-30)19-20-31-27(23-10-3-2-4-11-23)25-13-7-8-14-26(25)28/h2-14,27H,15-21H2,1H3 CC1=C(CN2CCN(CCOC(C3=CC=CC=C3)C3=C(Cl)C=CC=C3)CC2)C=CC=C1 22 VEVSKUJZSMGTMM-UHFFFAOYSA-N 3019 C20H15BrN6O 435.285 1115 5.17 -4.41 269055-15-4 120.64 1 etravirine 6 -virine " -INDIGO-08151712112D 28 30 0 0 0 0 0 0 0 0999 V2000 0.6510 -4.8619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0635 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4883 -4.3788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0635 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7759 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4883 -3.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2027 -4.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7759 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7759 -5.6869 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.4924 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7738 -3.1403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2027 -3.1403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2027 -5.6153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9172 -4.3788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7759 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4924 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2068 -4.8619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9172 -3.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4903 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6316 -3.1403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4903 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2068 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2068 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9192 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9192 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6337 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3461 -2.7278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3481 -0.3245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 2 0 0 0 0 8 15 1 0 0 0 0 8 16 2 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 12 18 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 20 27 3 0 0 0 0 26 28 3 0 0 0 0 M END " HIV-1 reverse transriptase inhibitor; an anti-HIV agent f 16 2 0 2 1 0 4 NA 7 2 InChI=1S/C20H15BrN6O/c1-11-7-14(10-23)8-12(2)17(11)28-19-16(21)18(24)26-20(27-19)25-15-5-3-13(9-22)4-6-15/h3-8H,1-2H3,(H3,24,25,26,27) CC1=CC(=CC(C)=C1OC1=NC(NC2=CC=C(C=C2)C#N)=NC(N)=C1Br)C#N 20 3 PYGWGZALEOIKDF-UHFFFAOYSA-N OFP 3020 C13H17N5O8S2 435.43 279 -0.36 -3.34 78110-38-0 201.58 1 aztreonam 5 -monam " -INDIGO-08151712112D 28 29 0 0 0 0 0 0 0 0999 V2000 -0.8545 -2.5339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8545 -3.3589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5689 -3.7714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1400 -3.7714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3226 -3.4359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8746 -4.0489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4621 -4.7634 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6552 -4.5919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6951 -3.9627 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1400 -4.5964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5745 -3.3589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1400 -2.1214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1400 -1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5745 -0.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5745 -0.0589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2889 -1.2964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9369 -1.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 -0.4995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2889 -3.7714 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5025 -4.5683 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2994 -4.3548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0858 -3.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4983 -2.8434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0138 -4.7673 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0900 -5.2828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7283 -4.3548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0138 -5.5923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7283 -5.1798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 5 1 0 0 0 0 3 8 2 0 0 0 0 6 9 1 0 0 0 0 4 10 2 0 0 0 0 4 11 1 0 0 0 0 1 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 19 11 1 6 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 19 20 1 0 0 0 0 22 19 1 0 0 0 0 22 23 2 0 0 0 0 21 24 1 0 0 0 0 20 25 1 1 0 0 0 24 26 2 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 M END " A monocyclic beta-lactam antibiotic originally isolated from Chromobacterium violaceum. It is resistant to beta-lactamases and is used in gram-negative infections, especially of the meninges, bladder, and kidneys. It may cause a superinfection with gram-positive organisms. f 3 7 4 0 0 4 6 NA 13 4 InChI=1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/b17-8-/t5-,7-/m0/s1 C[C@H]1[C@H](NC(=O)C(=N/OC(C)(C)C(O)=O)\C2=CSC(N)=N2)C(=O)N1S(O)(=O)=O 17 3 WZPBZJONDBGPKJ-VEHQQRBSSA-N OFP 3021 C24H22FN3O4 435.455 1120 1.25 -3.29 171335-80-1 105.75 0 exatecan -tecan " -INDIGO-08151712112D 32 37 0 0 0 0 0 0 0 0999 V2000 0.7106 -0.7413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -1.1529 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4252 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -2.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -2.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8504 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -3.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -3.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8504 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7147 -3.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -3.6470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7147 -2.3999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8504 -3.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5631 -2.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4273 -3.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4273 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5631 -3.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2777 -1.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1399 -3.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4273 -1.1590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1399 -2.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2777 -3.6450 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8525 -3.6470 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8525 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8525 -4.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5672 -4.0607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5651 -3.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5651 -2.3999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5672 -4.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2798 -3.6450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 12 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 21 23 2 0 0 0 0 25 21 1 0 0 0 0 23 26 1 0 0 0 0 25 27 1 1 0 0 0 25 28 1 6 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 29 30 1 0 0 0 0 29 32 2 0 0 0 0 M END " DX-8951a is hydrochloride & DX-895If is methanesulfonate; exatecan mesylate is a synonym for DX-8951f; structure given in first and second source f 9 9 6 0 1 2 1 NA 7 2 InChI=1S/C24H22FN3O4/c1-3-24(31)14-6-18-21-12(8-28(18)22(29)13(14)9-32-23(24)30)19-16(26)5-4-11-10(2)15(25)7-17(27-21)20(11)19/h6-7,16,31H,3-5,8-9,26H2,1-2H3/t16-,24-/m0/s1 CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=C4[C@@H](N)CCC5=C4C(=CC(F)=C5C)N=C13)C2=O 31 ZVYVPGLRVWUPMP-FYSMJZIKSA-N 3970 AlH3O3 78.003 4250 -1.75 21645-51-2 60.69 algeldrate 206 " -INDIGO-08151712122D 4 3 0 0 0 0 0 0 0 0999 V2000 0.3536 -0.5598 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 -0.4714 -0.5598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5671 -1.3567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7661 0.1546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 M END " A compound with many biomedical applications: as a gastric antacid, an antiperspirant, in dentifrices, as an emulsifier, as an adjuvant in bacterins and vaccines, in water purification, etc. f 0 0 0 0 0 0 0 NA 3 3 InChI=1S/Al.3H2O/h;3*1H2/q+3;;;/p-3 O[Al](O)O 0 201 WNROFYMDJYEPJX-UHFFFAOYSA-K 3022 C20H29N5O6 435.481 2747 2.98 -2.44 35795-16-5 132.5 1 trimazosin -azosin " -INDIGO-08151712112D 31 33 0 0 0 0 0 0 0 0999 V2000 -2.8586 -1.9720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5733 -1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8586 -2.7972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1460 -3.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5712 -3.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1460 -4.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4334 -2.7972 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2859 -2.7993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5712 -4.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8586 -4.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4334 -4.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7208 -3.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0006 -3.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2859 -4.4559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4334 -5.2852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7208 -4.0443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0062 -2.7993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0006 -4.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -3.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0062 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -1.9740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5692 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2839 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9985 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2839 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9985 -2.3877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 2 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 M END " f 8 11 1 0 0 1 7 NA 11 2 InChI=1S/C20H29N5O6/c1-20(2,27)11-31-19(26)25-8-6-24(7-9-25)18-22-14-12(17(21)23-18)10-13(28-3)15(29-4)16(14)30-5/h10,27H,6-9,11H2,1-5H3,(H2,21,22,23) COC1=C(OC)C(OC)=C2N=C(N=C(N)C2=C1)N1CCN(CC1)C(=O)OCC(C)(C)O 18 YNZXWQJZEDLQEG-UHFFFAOYSA-N 3024 C24H29N5O3 435.528 2806 4.86 -4.28 137862-53-4 112.07 0 valsartan 325 -sartan " -INDIGO-08151712112D 32 34 0 0 0 0 0 0 0 0999 V2000 -0.7615 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -6.0984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7615 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -6.9234 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6674 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4760 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -7.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7615 -7.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3818 -6.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -4.8619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4760 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3818 -6.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -8.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4760 -6.9234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7615 -8.1619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0963 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7615 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8107 -6.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7615 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5252 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4760 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4760 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1904 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7615 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4566 -3.1587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8435 -1.8813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2877 -3.1587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5272 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 2 1 1 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 2 0 0 0 0 10 18 1 0 0 0 0 12 19 2 0 0 0 0 13 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 27 2 0 0 0 0 25 28 2 0 0 0 0 26 29 1 0 0 0 0 26 30 2 0 0 0 0 27 28 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 32 2 0 0 0 0 M END " A tetrazole derivative and ANGIOTENSIN II TYPE 1 RECEPTOR BLOCKER that is used to treat HYPERTENSION. It has been approved in combination with sacubitril (under the name ENTRESTO) for the treatment of heart failure. f 13 9 2 0 0 2 10 NA 8 2 InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 CCCCC(=O)N(CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)[C@@H](C(C)C)C(O)=O 20 150 ACWBQPMHZXGDFX-QFIPXVFZSA-N OFP 5490 5385 1461640-62-9 isatuximab 2 -ximab Isatuximab-irfc is an IgG1-derived monoclonal antibody that binds to CD38 expressed on the surface of hematopoietic and tumor cells, including multiple myeloma cells. Isatuximab-irfc induces apoptosis of tumor cells and activation of immune effector mechanisms including antibody-dependent cell-mediated cytotoxicity (ADCC), antibody-dependent cellular phagocytosis (ADCP), and complement dependent cytotoxicity (CDC). Isatuximab-irfc inhibits the ADP-ribosyl cyclase activity of CD38. Isatuximab-irfc can activate natural killer (NK) cells in the absence of CD38-positive target tumor cells and suppresses CD38-positive T-regulatory cells. The combination of isatuximab-irfc and pomalidomide enhanced ADCC activity and direct tumor cell killing compared to that of isatuximab-irfc alone in vitro, and enhanced antitumor activity compared to the activity of isatuximab-irfc or pomalidomide alone in a human multiple myeloma xenograft model f NA 1 3026 C21H29Cl3O3 435.81 3113 5.54 -6.3 53608-96-1 46.53 1 cloxotestosterone -testosterone " -INDIGO-08151712112D 30 33 0 0 0 0 0 0 0 0999 V2000 -1.4273 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4273 -4.4640 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7147 -4.0484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4273 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -4.4640 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7147 -3.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7147 -5.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 -5.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8545 -4.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -4.0484 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0020 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8545 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -3.2149 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1358 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5692 -5.7070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -2.7992 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1358 -3.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5671 -1.5624 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2661 -2.6887 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4409 -2.6887 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -3.6388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7147 -4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 29 1 6 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 28 1 1 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 9 14 1 0 0 0 0 10 14 1 0 0 0 0 15 11 1 0 0 0 0 11 16 1 0 0 0 0 11 30 1 6 0 0 0 15 13 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 1 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 1 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 27 1 0 0 0 0 M END " f 0 18 3 0 3 1 3 NA 3 1 InChI=1S/C21H29Cl3O3/c1-19-9-7-13(25)11-12(19)3-4-14-15-5-6-17(27-18(26)21(22,23)24)20(15,2)10-8-16(14)19/h11,14-18,26H,3-10H2,1-2H3/t14-,15-,16-,17-,18?,19-,20-/m0/s1 C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2OC(O)C(Cl)(Cl)Cl 21 DNADMXUXHNLBKR-SIGPKOBDSA-N OFP 3027 C19H18ClN3O5S 435.88 720 2.56 -3.91 61-72-3 112.74 0 cloxacillin -cillin " -INDIGO-08151712112D 30 33 0 0 0 0 0 0 0 0999 V2000 -0.8107 -3.1690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5251 -3.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0942 -3.5805 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5251 -4.4055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2396 -3.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7308 -3.5805 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0942 -4.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4771 -2.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9213 -3.6747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7308 -4.4055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4371 -3.1690 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6776 -4.9889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3082 -2.3972 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7626 -1.9857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9213 -4.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5764 -3.1690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -4.4055 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1454 -3.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7626 -1.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0461 -2.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 -4.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 -3.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -2.5876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4689 -0.7370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0461 -0.7472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3337 -1.9857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5744 -4.4055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 -5.6440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3316 -1.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7308 -2.7555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 1 1 1 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 30 1 6 0 0 0 7 10 1 0 0 0 0 7 12 2 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 17 10 1 0 0 0 0 11 18 1 0 0 0 0 13 16 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 6 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 20 26 2 0 0 0 0 21 27 1 0 0 0 0 21 28 2 0 0 0 0 25 29 2 0 0 0 0 26 29 1 0 0 0 0 M END " A semi-synthetic antibiotic that is a chlorinated derivative of OXACILLIN. f 9 7 3 0 1 3 4 NA 8 2 InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)/t13-,14+,17-/m1/s1 CC1=C(C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)C(=NO1)C1=C(Cl)C=CC=C1 23 LQOLIRLGBULYKD-JKIFEVAISA-N OFM 3028 C24H33FO6 436.52 1217 2.87 -3.88 1524-88-5 93.06 0 fludroxycortide 15 -cort- " -INDIGO-08151712112D 35 39 0 0 0 0 0 0 0 0999 V2000 0.3112 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4033 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -3.0768 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7400 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -3.4924 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1372 -3.4924 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4248 -2.2457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1392 -2.6735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -4.3235 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -3.0768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -4.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8496 -3.0768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8496 -2.2457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.7391 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7124 -3.4924 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5641 -1.8322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8496 -1.4207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -4.3235 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -5.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 -3.0809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 -4.7391 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7124 -5.9858 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4268 -3.9141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 -5.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1392 -4.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -6.8108 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1392 -5.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8517 -4.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8517 -5.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5661 -5.9838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -5.1485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -5.1485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 5 1 0 0 0 0 4 1 1 1 0 0 0 6 4 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 1 0 0 0 10 6 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 35 1 1 0 0 0 8 14 1 0 0 0 0 10 12 1 0 0 0 0 15 10 1 0 0 0 0 10 32 1 6 0 0 0 16 11 1 0 0 0 0 13 14 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 15 33 1 1 0 0 0 19 16 1 0 0 0 0 16 21 1 1 0 0 0 19 22 1 0 0 0 0 19 34 1 6 0 0 0 23 20 1 0 0 0 0 22 24 1 1 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 23 25 1 0 0 0 0 23 27 1 6 0 0 0 25 28 2 0 0 0 0 26 29 1 0 0 0 0 28 30 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 M END " A corticosteroid used topically in the treatment of various skin disorders. It is usually employed as a cream or an ointment, and is also used as a polyethylene tape with an adhesive. (From Martindale, The Extra Pharmacopoeia, 30th ed, p733) f 0 20 4 0 1 2 2 NA 6 2 InChI=1S/C24H33FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h7,13-14,16-17,19-20,26,28H,5-6,8-11H2,1-4H3/t13-,14-,16-,17-,19+,20+,22-,23-,24+/m0/s1 CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO 26 13 POPFMWWJOGLOIF-XWCQMRHXSA-N OFP 3971 N2 28.014 4251 7727-37-9 47.58 nitrogen 204 " -INDIGO-08151712122D 2 1 0 0 0 0 0 0 0 0999 V2000 -1.1196 -0.0295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2946 -0.0295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 M END " An element with the atomic symbol N, atomic number 7, and atomic weight [14.00643; 14.00728]. Nitrogen exists as a diatomic gas and makes up about 78% of the earth's atmosphere by volume. It is a constituent of proteins and nucleic acids and found in all living cells. f 0 0 0 0 0 0 0 NA 2 0 InChI=1S/N2/c1-2 N#N 1 201 IJGRMHOSHXDMSA-UHFFFAOYSA-N 3029 C20H38O7S 422.58 941 5.46 -5.02 10041-19-7 106.97 1 docusate sodium 596 " -INDIGO-08151712112D 28 27 0 0 0 0 0 0 0 0999 V2000 -1.4319 -2.7244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1468 -2.3127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 -2.3127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4319 -3.5500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8617 -2.7244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1468 -1.4872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -2.7244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8457 -4.2649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2574 -3.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 -3.9637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5766 -2.3127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7129 -2.3127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -3.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5766 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4278 -2.7244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8617 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2915 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1427 -2.3127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1468 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0064 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8576 -2.7244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1427 -1.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4319 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5725 -2.3127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8576 -1.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2874 -2.7244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0044 -2.3127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 M END " All-purpose surfactant, wetting agent, and solubilizer used in the drug, cosmetics, and food industries. It has also been used in laxatives and as cerumenolytics. It is usually administered as either the calcium, potassium, or sodium salt. f 0 18 2 0 0 2 18 NA 7 1 InChI=1S/C20H38O7S/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2/h16-18H,5-15H2,1-4H3,(H,23,24,25) CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(O)(=O)=O 6 594 HNSDLXPSAYFUHK-UHFFFAOYSA-N 3030 C28H40N2O2 436.64 364 6.43 -4.68 493-75-4 46.94 1 bialamicol " -INDIGO-08151712112D 32 33 0 0 0 0 0 0 0 0999 V2000 -2.1421 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8561 -4.8591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4281 -4.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8561 -5.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4281 -5.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2842 -4.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 -6.0949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -6.0949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -6.0949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -6.9194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 -4.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4260 -7.3326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1401 -6.9194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 -4.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 -3.2101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2842 -4.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 18 21 2 0 0 0 0 19 22 1 0 0 0 0 19 23 2 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 27 30 2 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 M END " f 12 12 4 0 0 0 13 NA 4 2 InChI=1S/C28H40N2O2/c1-7-13-21-15-23(17-25(27(21)31)19-29(9-3)10-4)24-16-22(14-8-2)28(32)26(18-24)20-30(11-5)12-6/h7-8,15-18,31-32H,1-2,9-14,19-20H2,3-6H3 CCN(CC)CC1=C(O)C(CC=C)=CC(=C1)C1=CC(CN(CC)CC)=C(O)C(CC=C)=C1 14 DQNIWUUHJSXGHW-UHFFFAOYSA-N 5491 5386 1644539-04-7 eptinezumab 1 -zumab Eptinezumab-jjmr is a humanized monoclonal antibody that binds to calcitonin gene-related peptide (CGRP) ligand and blocks its binding to the receptor f NA 1 3031 C21H25ClN2O4S 436.95 2650 1.52 -5.03 72797-41-2 86.71 0 tianeptine " -INDIGO-08151712112D 29 31 0 0 0 0 0 0 0 0999 V2000 -1.4334 -4.3985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7188 -4.8101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4334 -3.5733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -4.3985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1460 -3.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7208 -3.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -4.8101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1460 -2.3262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8586 -3.5733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7208 -2.3262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0082 -3.5733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -4.3985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8491 -1.5542 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8586 -1.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5713 -3.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0177 -1.5542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0082 -1.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7044 -3.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -4.8101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7344 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6416 -1.3269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5713 -2.3262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5549 -0.8682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7044 -2.3262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8546 -4.3985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2859 -1.9126 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5713 -4.8101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2859 -4.3985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5713 -5.6354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 2 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 13 16 1 0 0 0 0 13 20 2 0 0 0 0 13 21 2 0 0 0 0 14 22 1 0 0 0 0 15 22 2 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 18 24 2 0 0 0 0 19 25 1 0 0 0 0 22 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 M END " f 12 8 1 0 1 1 8 NA 6 2 InChI=1S/C21H25ClN2O4S/c1-24-18-9-6-5-8-16(18)21(23-13-7-3-2-4-10-20(25)26)17-12-11-15(22)14-19(17)29(24,27)28/h5-6,8-9,11-12,14,21,23H,2-4,7,10,13H2,1H3,(H,25,26) CN1C2=CC=CC=C2C(NCCCCCCC(O)=O)C2=CC=C(Cl)C=C2S1(=O)=O 20 JICJBGPOMZQUBB-UHFFFAOYSA-N 3032 C12H15N5O9S2 437.4 3842 -0.18 -3.41 102507-71-1 210.81 1 tigemonam -monam " -INDIGO-08151712112D 28 29 0 0 0 0 0 0 0 0999 V2000 0.2825 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4299 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2825 -2.3870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4299 -4.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1443 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2825 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1075 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2845 -4.8967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1443 -4.8967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4238 -1.1362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2825 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1075 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6909 -2.9704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9990 -4.4832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7994 -4.3911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4125 -5.6685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8301 -1.1607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7135 -4.8967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4811 -4.8967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2437 -5.6685 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5446 -1.5742 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4279 -4.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2652 -4.6409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9561 -2.2887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1311 -2.2887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2652 -1.1730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1423 -4.8967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4279 -3.6582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 1 1 1 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 2 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 21 24 2 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 22 28 2 0 0 0 0 M END " f 3 5 4 0 0 4 8 NA 14 4 InChI=1S/C12H15N5O9S2/c1-12(2)8(10(21)17(12)26-28(22,23)24)15-9(20)7(16-25-3-6(18)19)5-4-27-11(13)14-5/h4,8H,3H2,1-2H3,(H2,13,14)(H,15,20)(H,18,19)(H,22,23,24)/b16-7-/t8-/m1/s1 CC1(C)[C@H](NC(=O)C(=N/OCC(O)=O)\C2=CSC(N)=N2)C(=O)N1OS(O)(=O)=O 17 VAMSVIZLXJOLHZ-QWFSEIHXSA-N 3034 C21H23N7O2S 437.52 4118 3.5 -4 444731-52-6 119.03 0 pazopanib 1 -anib " -INDIGO-08151712112D 31 34 0 0 0 0 0 0 0 0999 V2000 0.8545 -4.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1400 -4.8027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1400 -5.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8545 -6.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5689 -5.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5689 -4.8027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3535 -5.8826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8384 -5.2152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3536 -4.5478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5745 -4.3902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2889 -4.8027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0034 -4.3902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7179 -4.8027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7179 -5.6277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0034 -6.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2889 -5.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4324 -4.3902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1468 -4.8027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8613 -4.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5758 -4.8027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5758 -5.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8613 -6.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1469 -5.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8613 -6.8652 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.2903 -6.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1469 -7.2777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6863 -6.8652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0749 -7.6621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6634 -5.2152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6084 -6.6673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5745 -3.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 7 2 0 0 0 0 6 9 2 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 18 19 1 0 0 0 0 18 23 2 0 0 0 0 22 24 1 0 0 0 0 21 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 24 28 2 0 0 0 0 8 29 1 0 0 0 0 7 30 1 0 0 0 0 10 31 1 0 0 0 0 M END " Pazopanib is a multi-tyrosine kinase inhibitor of vascular endothelial growth factor receptor (VEGFR)-1, VEGFR-2, VEGFR-3, platelet-derived growth factor receptor (PDGFR)-α and -β, fibroblast growth factor receptor (FGFR)-1 and -3, cytokine receptor (Kit), interleukin-2 receptor-inducible T-cell kinase (Itk), leukocyte-specific protein tyrosine kinase (Lck), and transmembrane glycoprotein receptor tyrosine kinase (c-Fms). In vitro, pazopanib inhibited ligand-induced autophosphorylation of VEGFR-2, Kit, and PDGFR-β receptors. In vivo, pazopanib inhibited VEGF-induced VEGFR-2 phosphorylation in mouse lungs, angiogenesis in a mouse model, and the growth of some human tumor xenografts in mice. f 17 4 0 0 0 0 5 NA 9 2 InChI=1S/C21H23N7O2S/c1-13-5-6-15(11-19(13)31(22,29)30)24-21-23-10-9-20(25-21)27(3)16-7-8-17-14(2)28(4)26-18(17)12-16/h5-12H,1-4H3,(H2,22,29,30)(H,23,24,25) CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=NC(NC2=CC(=C(C)C=C2)S(N)(=O)=O)=NC=C1 24 1 CUIHSIWYWATEQL-UHFFFAOYSA-N ONP 3035 C22H26F3N3OS 437.53 1212 4.32 -4.36 69-23-8 29.95 0 fluphenazine 28 " -INDIGO-08151712112D 30 33 0 0 0 0 0 0 0 0999 V2000 6.4302 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 4.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.6500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 1.9520 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 0.5230 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 11 24 1 0 0 0 0 19 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 7 29 1 0 0 0 0 29 30 1 0 0 0 0 4 30 1 0 0 0 0 M END " A phenothiazine used in the treatment of PSYCHOSES. Its properties and uses are generally similar to those of CHLORPROMAZINE. f 12 10 0 0 3 0 7 NA 4 1 InChI=1S/C22H26F3N3OS/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2 OCCN1CCN(CCCN2C3=CC=CC=C3SC3=CC=C(C=C23)C(F)(F)F)CC1 20 15 PLDUPXSUYLZYBN-UHFFFAOYSA-N OFP 3972 FNa2O3P 143.949 4252 10163-15-2 63.19 sodium monofluorophosphate 374 inhibits Phosphorylas phosphatase irreversibly; RN given refers to parent cpd f NA 363 3973 (C2H4O)n 4253 25322-68-3 macrogol 307 f NA 293 3036 C20H15Cl3N2OS 437.76 2434 6.16 -4.84 99592-32-2 27.05 1 sertaconazole 2 -conazole " -INDIGO-08151712112D 27 30 0 0 0 0 0 0 0 0999 V2000 -0.3582 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -2.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.5620 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3501 -4.4361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4995 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 -5.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3337 -3.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4995 -4.0369 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4995 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -0.7370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7206 -5.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9867 -4.4361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -1.5620 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 2 0 0 0 0 15 22 1 0 0 0 0 15 23 2 0 0 0 0 16 23 1 0 0 0 0 17 24 2 0 0 0 0 18 25 2 0 0 0 0 20 26 2 0 0 0 0 21 26 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 M END " t 17 3 0 0 3 0 6 NA 3 0 InChI=1S/C20H15Cl3N2OS/c21-14-4-5-16(18(23)8-14)19(9-25-7-6-24-12-25)26-10-13-11-27-20-15(13)2-1-3-17(20)22/h1-8,11-12,19H,9-10H2 ClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC1=CSC2=C1C=CC=C2Cl 21 2 JLGKQTAYUIMGRK-UHFFFAOYSA-N OFP 5492 5387 1036734-93-6 teprotumumab 1 -umab Teprotumumab-trbw’s mechanism of action in patients with Thyroid Eye Disease has not been fully characterized. Teprotumumab-trbw binds to IGF-1R and blocks its activation and signaling f NA 1 3037 C27H32ClNO2 438.01 2761 6.71 -6.18 78-41-1 32.7 1 triparanol " -INDIGO-08151712112D 31 33 0 0 0 0 0 0 0 0999 V2000 0.8983 -4.3828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4858 -5.0973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3102 -5.0982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4835 -3.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7227 -4.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3415 -5.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8960 -2.9538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3410 -3.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1352 -3.6692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -5.0963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7540 -5.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7535 -4.3818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4840 -2.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7540 -2.9538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9590 -3.6673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9602 -5.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5785 -5.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5790 -4.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3415 -2.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3727 -4.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9915 -5.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7535 -1.5240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1982 -4.3828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8160 -5.0963 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5790 -1.5248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9909 -0.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8164 -0.8104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2284 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2289 -1.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0539 -0.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0534 -1.5240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 13 19 2 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 M END " Antilipemic agent with high ophthalmic toxicity. According to Merck Index, 11th ed, the compound was withdrawn from the market in 1962 because of its association with the formation of irreversible cataracts. t 18 9 0 0 1 0 10 NA 3 1 InChI=1S/C27H32ClNO2/c1-4-29(5-2)18-19-31-26-16-12-24(13-17-26)27(30,23-10-6-21(3)7-11-23)20-22-8-14-25(28)15-9-22/h6-17,30H,4-5,18-20H2,1-3H3 CCN(CC)CCOC1=CC=C(C=C1)C(O)(CC1=CC=C(Cl)C=C1)C1=CC=C(C)C=C1 18 SYHDSBBKRLVLFF-UHFFFAOYSA-N 3038 C24H26N2O6 438.48 2547 3.66 -4.12 27470-51-5 104.22 0 suxibuzone -buzone " -INDIGO-08151712112D 32 34 0 0 0 0 0 0 0 0999 V2000 0.5220 -5.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1924 -6.3994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5220 -4.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9069 -5.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1924 -4.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3532 -4.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2845 -3.7176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6213 -6.3994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9069 -5.1608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9069 -4.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8260 -5.1649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6193 -3.7176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5016 -3.4617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9662 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3358 -5.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6213 -4.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 -3.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9662 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0502 -6.3994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3358 -4.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 -2.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0502 -3.7176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2498 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6807 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7667 -5.9858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0502 -7.2244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0502 -2.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7647 -3.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2498 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6807 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7647 -2.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9662 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 10 16 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 19 26 2 0 0 0 0 21 27 1 0 0 0 0 22 28 2 0 0 0 0 23 29 1 0 0 0 0 24 30 2 0 0 0 0 27 31 2 0 0 0 0 28 31 1 0 0 0 0 29 32 2 0 0 0 0 30 32 1 0 0 0 0 M END " f 12 8 4 0 0 4 11 NA 8 1 InChI=1S/C24H26N2O6/c1-2-3-16-24(17-32-21(29)15-14-20(27)28)22(30)25(18-10-6-4-7-11-18)26(23(24)31)19-12-8-5-9-13-19/h4-13H,2-3,14-17H2,1H3,(H,27,28) CCCCC1(COC(=O)CCC(O)=O)C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1 22 ONWXNHPOAGOMTG-UHFFFAOYSA-N 3039 C25H30N2O5 438.524 2340 1.74 -4.71 85441-61-8 95.94 0 quinapril 21 -pril " -INDIGO-08151712112D 32 34 0 0 0 0 0 0 0 0999 V2000 -1.4392 -3.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 -2.3849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4392 -4.0431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1536 -2.8046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7186 -2.7964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 -1.5599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1536 -1.9735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8660 -3.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4330 -2.3849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4412 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8660 -1.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5805 -2.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1475 -2.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4330 -1.5169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7267 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4412 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5805 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2929 -3.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8619 -2.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1475 -1.1034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7186 -1.1034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2929 -1.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0053 -2.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5764 -2.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8619 -1.5169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0053 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5764 -3.6214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2929 -2.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5764 -1.1034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2929 -4.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0053 -2.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0053 -3.6214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 7 4 1 0 0 0 0 4 8 1 0 0 0 0 9 5 1 6 0 0 0 7 10 1 1 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 12 17 1 0 0 0 0 12 18 2 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 14 21 2 0 0 0 0 17 22 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 22 26 1 0 0 0 0 23 26 2 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 27 30 1 0 0 0 0 28 31 2 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 M END " A tetrahydroisoquinoline derivative and ANGIOTENSIN CONVERTING ENZYME inhibitor that is used in the treatment of HYPERTENSION and HEART FAILURE. f 12 10 3 0 0 3 10 NA 7 2 InChI=1S/C25H30N2O5/c1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30)/t17-,21-,22-/m0/s1 CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O 21 9 JSDRRTOADPPCHY-HSQYWUDLSA-N OFP 3040 C14H8Br2F3NO2 439.026 3236 6.22 -5.2 4776-06-1 49.33 1 flusalan -salan " -INDIGO-08151712112D 22 23 0 0 0 0 0 0 0 0999 V2000 0.7144 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -1.9734 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -4.4484 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.8598 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -1.9734 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2713 -3.1014 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4463 -3.1014 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 11 15 1 0 0 0 0 11 16 2 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 2 0 0 0 0 14 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 M END " f 12 1 1 0 5 1 3 NA 3 2 InChI=1S/C14H8Br2F3NO2/c15-8-5-10(12(21)11(16)6-8)13(22)20-9-3-1-2-7(4-9)14(17,18)19/h1-6,21H,(H,20,22) OC1=C(C=C(Br)C=C1Br)C(=O)NC1=CC(=CC=C1)C(F)(F)F 14 VYKKDKFTDMVOBU-UHFFFAOYSA-N 3047 C13H12N8O4S3 440.47 561 -1.08 -2.71 26973-24-0 156.09 1 ceftezole cef- " -INDIGO-08151712112D 29 32 0 0 0 0 0 0 0 0999 V2000 0.4115 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3030 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1259 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4115 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3030 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1259 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3030 -1.5620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1280 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8404 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1259 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1280 -1.5620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4115 -1.1485 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7114 -2.9684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5549 -2.3870 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8445 -1.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2693 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5589 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9510 -2.2928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5068 -3.5702 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5589 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2734 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6061 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3379 -3.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2734 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5395 -3.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9264 -2.2928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3707 -3.5702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6082 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3030 -0.7370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 7 5 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 11 7 1 0 0 0 0 7 12 1 0 0 0 0 7 29 1 6 0 0 0 11 8 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 1 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 22 23 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 M END " f 3 5 5 0 0 3 7 NA 12 2 InChI=1S/C13H12N8O4S3/c22-7(1-20-4-14-18-19-20)16-8-10(23)21-9(12(24)25)6(2-26-11(8)21)3-27-13-17-15-5-28-13/h4-5,8,11H,1-3H2,(H,16,22)(H,24,25)/t8-,11-/m1/s1 OC(=O)C1=C(CSC2=NN=CS2)CS[C@@H]2[C@H](NC(=O)CN3C=NN=N3)C(=O)N12 23 DZMVCVMFETWNIU-LDYMZIIASA-N 3061 C24H27ClN2O2S 443 4075 5.03 -5.9 85721-05-7 32.78 1 zuclopenthixol acetate " -INDIGO-08151712112D 30 33 0 0 0 0 0 0 0 0999 V2000 -2.8579 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 14 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 22 28 1 0 0 0 0 10 29 1 0 0 0 0 29 30 1 0 0 0 0 7 30 1 0 0 0 0 M END " f 12 9 3 0 1 1 7 NA 4 0 InChI=1S/C24H27ClN2O2S/c1-18(28)29-16-15-27-13-11-26(12-14-27)10-4-6-20-21-5-2-3-7-23(21)30-24-9-8-19(25)17-22(20)24/h2-3,5-9,17H,4,10-16H2,1H3/b20-6- CC(=O)OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1 23 OXAUOBQMCDIVPQ-IOXNKQMXSA-N 3981 C4H2FeO4 169.901 4261 141-01-5 ferrous fumarate 54 used in treatment of iron deficiency anemia; RN given refers to Fe(+2)[1:1] salt f NA 54 3041 C21H33N3O5S 439.57 2219 3.96 -3.92 32886-97-8 88.51 0 pivmecillinam -cillinam " -INDIGO-08151712112D 31 33 0 0 0 0 0 0 0 0999 V2000 1.3327 -3.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0471 -3.1362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3327 -4.3747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6182 -3.1362 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7616 -3.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7963 -3.1362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6182 -2.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4760 -3.1362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7963 -2.3112 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6213 -3.1362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0901 -1.8997 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1905 -3.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6213 -2.3112 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2048 -3.7196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9049 -3.1362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1905 -4.3747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3358 -1.8997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6194 -3.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9049 -2.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6194 -2.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0502 -2.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7647 -1.8997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9489 -1.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2805 -2.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6920 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1055 -2.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4351 -1.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6214 -1.8997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7963 -1.4862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0307 -1.5967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4151 -2.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 5 1 0 0 0 0 4 1 1 6 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 9 6 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 13 9 1 0 0 0 0 9 29 1 6 0 0 0 13 10 1 0 0 0 0 10 14 2 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 1 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 17 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 28 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 M END " Pivaloyloxymethyl ester of amdinocillin that is well absorbed orally, but broken down to amdinocillin in the intestinal mucosa. It is active against gram-negative organisms and used as for amdinocillin. f 0 17 4 0 0 4 7 NA 8 0 InChI=1S/C21H33N3O5S/c1-20(2,3)19(27)29-13-28-18(26)15-21(4,5)30-17-14(16(25)24(15)17)22-12-23-10-8-6-7-9-11-23/h12,14-15,17H,6-11,13H2,1-5H3/b22-12+/t14-,15+,17-/m1/s1 CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](\N=C\N1CCCCCC1)C2=O 19 NPGNOVNWUSPMDP-UTEPHESZSA-N 3043 C11H13ClF3N3O4S3 439.87 2228 2.02 -3.22 346-18-9 109.57 0 polythiazide -tizide " -INDIGO-08151712112D 25 26 0 0 0 0 0 0 0 0999 V2000 -0.8900 -3.0300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3601 -2.3978 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1698 -3.0300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0721 -1.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3519 -1.9825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0721 -1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7840 -2.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0659 -2.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3519 -1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3601 -0.7365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7840 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4960 -1.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0659 -0.7386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4960 -1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2101 -2.3958 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 -1.1519 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2101 -0.7386 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9241 -1.9825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6233 -3.1098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7988 -3.1098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4940 -0.7386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2080 -1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9220 -0.7386 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6213 -1.8659 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7968 -1.8659 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 11 14 2 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 15 20 2 0 0 0 0 16 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 M END " A thiazide diuretic with actions and uses similar to those of HYDROCHLOROTHIAZIDE. (From Martindale, The Extra Pharmacopoeia, 30th ed, p826) f 6 5 0 0 4 0 5 NA 7 2 InChI=1S/C11H13ClF3N3O4S3/c1-18-10(4-23-5-11(13,14)15)17-7-2-6(12)8(24(16,19)20)3-9(7)25(18,21)22/h2-3,10,17H,4-5H2,1H3,(H2,16,19,20) CN1C(CSCC(F)(F)F)NC2=C(C=C(C(Cl)=C2)S(N)(=O)=O)S1(=O)=O 15 CYLWJCABXYDINA-UHFFFAOYSA-N OFM 3044 C23H31Cl2NO3 440.41 1065 4.92 -6.06 2998-57-4 49.77 0 estramustine -mustine " -INDIGO-08151712112D 32 35 0 0 0 0 0 0 0 0999 V2000 3.2120 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 -1.9776 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2120 -2.8087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4975 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9244 -1.5620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4975 -3.2243 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6368 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9244 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6368 -1.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -2.8087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4975 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -4.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3603 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3603 -4.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3521 -3.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3521 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0666 -4.4689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4955 -4.4689 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 -3.2304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2099 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4955 -5.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9244 -4.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2099 -5.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6389 -4.0554 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9244 -5.2939 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -2.3993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 -3.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 32 1 6 0 0 0 4 8 1 0 0 0 0 5 9 1 1 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 30 1 1 0 0 0 7 10 1 0 0 0 0 11 8 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 6 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 M END " A nitrogen mustard linked to estradiol, usually as phosphate; used to treat prostatic neoplasms; also has radiation protective properties. f 6 16 1 0 2 1 6 NA 4 1 InChI=1S/C23H31Cl2NO3/c1-23-9-8-18-17-5-3-16(29-22(28)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)27/h3,5,14,18-21,27H,2,4,6-13H2,1H3/t18-,19-,20+,21+,23+/m1/s1 C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(OC(=O)N(CCCl)CCCl)=C4)[C@@H]1CC[C@@H]2O 23 FRPJXPJMRWBBIH-RBRWEJTLSA-N OFP 3045 C19H20N8O5 440.42 21 -0.86 -3.62 54-62-6 219.33 2 aminopterin -trexate " -INDIGO-08151712112D 32 34 0 0 0 0 0 0 0 0999 V2000 -4.6402 -2.3815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6402 -3.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9282 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3521 -3.6213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9282 -4.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2162 -3.2060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3521 -4.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2162 -4.8673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6402 -4.8673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5042 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0662 -4.8652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5042 -4.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7902 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0762 -3.6213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3621 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3621 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3539 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3539 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7820 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4960 -2.3855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7820 -1.1478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2101 -1.9723 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9241 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2101 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9241 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4960 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3521 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0662 -1.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3521 -3.2101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 24 22 1 6 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 2 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 M END " Aminopterin is a folic acid amino derivative with antineoplastic and immunosuppressive properties. It binds competitively to the folate binding site of the enzyme dihydrofolate reductase, blocking tetrahydrofolate synthesis, and resulting in depletion of nucleotide precursors and inhibition of DNA, RNA and protein synthesis. f 12 4 3 0 0 3 9 NA 13 6 InChI=1S/C19H20N8O5/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29/h1-4,8,12,22H,5-7H2,(H,25,30)(H,28,29)(H,31,32)(H4,20,21,23,26,27)/t12-/m0/s1 NC1=NC2=NC=C(CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N=C2C(N)=N1 21 TVZGACDUOSZQKY-LBPRGKRZSA-N 355 C2HBrF4 180.928 3583 2.02 -1.4 124-72-1 0 teflurane -flurane " -INDIGO-08151712092D 7 6 0 0 0 0 0 0 0 0999 V2000 0.3564 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -1.5629 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7682 -2.6896 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0574 -2.6896 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -1.9747 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.7374 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 M END " f 0 2 0 0 5 0 1 NA 0 0 InChI=1S/C2HBrF4/c3-1(4)2(5,6)7/h1H FC(Br)C(F)(F)F 0 RZXZIZDRFQFCTA-UHFFFAOYSA-N 3048 C24H31F3O4 440.503 3749 3.66 -5.12 987-18-8 60.44 0 flumedroxone acetate " -INDIGO-08151712112D 34 37 0 0 0 0 0 0 0 0999 V2000 0.7106 -1.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -2.3897 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7106 -3.2231 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4232 -1.9740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0020 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -3.6388 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1358 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1358 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7147 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7147 -3.2231 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0020 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4273 -3.6388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7147 -4.8858 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5671 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -2.7992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4273 -2.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4273 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7147 -5.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 -4.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8545 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4293 -6.1227 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3031 -6.4257 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1106 -5.7111 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8545 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5692 -4.8818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -2.8136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7147 -4.0483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -4.0483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 34 1 6 0 0 0 4 8 1 6 0 0 0 4 9 1 1 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 12 6 1 0 0 0 0 6 13 1 0 0 0 0 6 32 1 1 0 0 0 7 10 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 2 0 0 0 0 12 11 1 0 0 0 0 12 17 1 0 0 0 0 12 33 1 6 0 0 0 18 13 1 0 0 0 0 14 19 1 0 0 0 0 14 20 2 0 0 0 0 17 21 1 1 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 18 22 1 0 0 0 0 18 24 1 6 0 0 0 22 25 2 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 26 30 1 0 0 0 0 30 31 2 0 0 0 0 M END " f 0 19 5 0 3 3 4 NA 4 0 InChI=1S/C24H31F3O4/c1-13(28)23(31-14(2)29)10-7-18-16-12-20(24(25,26)27)19-11-15(30)5-8-21(19,3)17(16)6-9-22(18,23)4/h11,16-18,20H,5-10,12H2,1-4H3/t16-,17+,18+,20+,21-,22+,23+/m1/s1 CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C[C@@H](C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(F)(F)F)C(C)=O 24 MXZYUFNILISKBC-WXLIAARGSA-N 3983 KNO3 101.102 4263 7757-79-1 potassium nitrate 154 -nit- f NA 141 3050 C22H36N2O5S 440.6 2680 2 -5.14 144494-65-5 104.73 0 tirofiban 2 -fiban " -INDIGO-08151712112D 30 31 0 0 0 0 0 0 0 0999 V2000 -1.7872 -3.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.6879 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0727 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.8629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -3.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -1.4514 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -2.6879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -3.9264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6296 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8046 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.4514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3594 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0739 -1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3594 -1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3594 -3.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0739 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0739 -2.6879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 1 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 8 15 2 0 0 0 0 11 16 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 30 1 0 0 0 0 M END " a reversible antagonist of fibrinogen binding to the GP IIb/IIIa receptor, the major platelet surface receptor involved in platelet aggregation, when administered intravenously inhibits ex vivo platelet aggregation in a dose- and concentration-dependent manner f 6 15 1 0 0 1 13 NA 7 3 InChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/t21-/m0/s1 CCCCS(=O)(=O)N[C@@H](CC1=CC=C(OCCCCC2CCNCC2)C=C1)C(O)=O 14 1 COKMIXFXJJXBQG-NRFANRHFSA-N OFP 3051 C28H40O4 440.624 2089 6.18 -5.98 1178-60-5 52.6 1 pentagestrone acetate -gest- " -INDIGO-08151712112D 35 39 0 0 0 0 0 0 0 0999 V2000 1.7365 -1.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7365 -2.3897 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7365 -3.2231 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4491 -1.9740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0239 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0239 -3.6388 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1617 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1637 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4491 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1617 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3113 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3113 -3.2231 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0239 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8784 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1637 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7344 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4013 -3.6388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3113 -4.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5931 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8784 -2.7992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4013 -2.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4013 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1160 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1160 -4.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8286 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8286 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5433 -4.8818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2579 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4955 -3.6982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9398 -4.9739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3268 -3.6982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5951 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0239 -2.8136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3113 -4.0484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7365 -4.0484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 35 1 6 0 0 0 4 8 1 6 0 0 0 4 9 1 1 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 12 6 1 0 0 0 0 6 13 1 0 0 0 0 6 33 1 1 0 0 0 7 10 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 2 0 0 0 0 12 11 1 0 0 0 0 12 17 1 0 0 0 0 12 34 1 6 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 2 0 0 0 0 17 21 1 1 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 18 22 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 32 1 0 0 0 0 M END " f 0 22 6 0 0 2 5 NA 4 0 InChI=1S/C28H40O4/c1-18(29)28(32-19(2)30)16-13-25-23-10-9-20-17-22(31-21-7-5-6-8-21)11-14-26(20,3)24(23)12-15-27(25,28)4/h9,17,21,23-25H,5-8,10-16H2,1-4H3/t23-,24+,25+,26+,27+,28+/m1/s1 CC(=O)O[C@@]1(CC[C@H]2[C@@H]3CC=C4C=C(CC[C@]4(C)[C@H]3CC[C@]12C)OC1CCCC1)C(C)=O 27 NSRLWNNZHGRGJS-JVACCQEYSA-N 3052 C29H44O3 440.668 1063 9.49 -7.34 3571-53-7 46.53 1 estradiol undecylate estr- " -INDIGO-08151712112D 35 38 0 0 0 0 0 0 0 0999 V2000 -2.1501 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1501 -3.2150 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1501 -4.0484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4375 -2.7993 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8628 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8628 -4.4641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7229 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4375 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7229 -3.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5754 -3.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5754 -4.0484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8628 -5.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7208 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2880 -4.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5754 -5.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7208 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2880 -5.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0006 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0006 -5.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7132 -4.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7132 -5.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4279 -5.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5672 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2818 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9965 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7112 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4258 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8628 -3.6388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5754 -4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1501 -4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 35 1 6 0 0 0 4 8 1 1 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 33 1 1 0 0 0 7 9 1 0 0 0 0 8 13 1 0 0 0 0 11 10 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 6 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 2 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 18 1 0 0 0 0 16 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 M END " f 6 22 1 0 0 1 11 NA 3 1 InChI=1S/C29H44O3/c1-3-4-5-6-7-8-9-10-11-28(31)32-27-17-16-26-25-14-12-21-20-22(30)13-15-23(21)24(25)18-19-29(26,27)2/h13,15,20,24-27,30H,3-12,14,16-19H2,1-2H3/t24-,25-,26+,27+,29+/m1/s1 CCCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=C(C=CC(O)=C4)[C@H]3CC[C@]12C 22 TXHUMRBWIWWBGW-GVGNIZHQSA-N OFP 4971 5183 1024603-93-7 olaratumab 2 -umab Olaratumab is a human IgG1 antibody that binds platelet-derived growth factor receptor alpha (PDGFR-alpha). PDGFR-alpha is a receptor tyrosine kinase expressed on cells of mesenchymal origin. Signaling through this receptor plays a role in cell growth, chemotaxis, and mesenchymal stem cell differentiation. The receptor has also been detected on some tumor and stromal cells, including sarcomas, where signaling can contribute to cancer cell proliferation, metastasis, and maintenance of the tumor microenvironment. The interaction between olaratumab and PDGFR-alpha prevents binding of the receptor by the PDGF-AA and -BB ligands as well as PDGF-AA, -BB, and -CC-induced receptor activation and downstream PDGFR-alpha pathway signaling. Olaratumab exhibits in vitro and in vivo anti-tumor activity against selected sarcoma cell lines and disrupted the PDGFR-alpha signaling pathway in in vivo tumor implant models. f NA 1 3053 C24H26ClFN4O 440.95 2435 5.27 -4.66 106516-24-9 40.51 1 sertindole " -INDIGO-08151712112D 31 35 0 0 0 0 0 0 0 0999 V2000 -4.5999 -5.6870 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.8855 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1690 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8855 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4566 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1690 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0256 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4566 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0256 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3112 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7401 -4.0370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3112 -6.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4033 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7401 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4033 -6.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1177 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4545 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0256 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1177 -6.5120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4545 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0256 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8322 -6.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7401 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5467 -6.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7401 -0.7370 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2611 -6.9234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9448 -6.4178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4986 -7.6952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9448 -5.5928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5979 -6.9234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3297 -7.6952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 30 31 1 0 0 0 0 M END " an antipsychotic drug with selective inhibitory effect on mesolimbic dopaminergic neurons and balanced inhibitory effects on central dopamine D2 and serotonin 5HT2 receptors as well as on alpha1-adrenergic receptors f 14 9 1 0 2 1 5 NA 5 1 InChI=1S/C24H26ClFN4O/c25-18-1-6-23-21(15-18)22(16-30(23)20-4-2-19(26)3-5-20)17-7-10-28(11-8-17)13-14-29-12-9-27-24(29)31/h1-6,15-17H,7-14H2,(H,27,31) FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2 26 GZKLJWGUPQBVJQ-UHFFFAOYSA-N 3055 C19H19N7O6 441.404 1231 -1.43 -3.74 59-30-3 207.93 2 folic acid 255 " -INDIGO-08151712112D 32 34 0 0 1 0 0 0 0 0999 V2000 -12.1460 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.4315 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4315 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 20 19 1 6 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 20 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 8 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 6 31 1 0 0 0 0 31 32 2 0 0 0 0 2 32 1 0 0 0 0 M END " A member of the vitamin B family that stimulates the hematopoietic system. It is present in the liver and kidney and is found in mushrooms, spinach, yeast, green leaves, and grasses (POACEAE). Folic acid is used in the treatment and prevention of folate deficiencies and megaloblastic anemia. f 6 4 9 0 0 7 9 NA 13 6 InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1 NC1=NC(=O)C2=NC(CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)=CNC2=N1 22 248 OVBPIULPVIDEAO-LBPRGKRZSA-N OFP 3056 C25H31NO6 441.524 793 2.86 -4.4 14484-47-0 102.26 0 deflazacort 10 -cort- " -INDIGO-08151712112D 36 40 0 0 0 0 0 0 0 0999 V2000 0.1659 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5488 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1659 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4908 -3.8559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2614 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7781 -4.2716 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2034 -4.2716 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4908 -3.0225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9761 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2048 -3.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7781 -5.1030 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0655 -3.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2034 -5.1030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9160 -3.8559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9160 -3.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6907 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9761 -2.7993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0655 -5.5186 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6471 -4.2716 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4996 -2.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6471 -5.1030 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0655 -6.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3638 -3.8579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3617 -5.5186 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6471 -6.7657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0354 -5.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3617 -6.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0743 -5.1030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0743 -6.7657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7870 -5.5186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7870 -6.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5016 -6.7637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7781 -5.9282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0655 -4.6934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6471 -5.9282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -4.6832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 5 1 0 0 0 0 4 1 1 1 0 0 0 6 4 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 1 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 36 1 1 0 0 0 8 15 2 0 0 0 0 9 16 1 0 0 0 0 9 17 2 0 0 0 0 11 13 1 0 0 0 0 11 18 1 0 0 0 0 11 33 1 6 0 0 0 19 12 1 0 0 0 0 14 15 1 0 0 0 0 15 20 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 18 34 1 1 0 0 0 21 19 1 0 0 0 0 19 23 1 1 0 0 0 21 24 1 0 0 0 0 21 35 1 6 0 0 0 22 25 1 0 0 0 0 24 26 1 1 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 25 27 1 0 0 0 0 27 29 2 0 0 0 0 28 30 2 0 0 0 0 29 31 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 M END " Deflazacort is a corticosteroid prodrug, whose active metabolite, 21-desDFZ, acts through the glucocorticoid receptor to exert anti-inflammatory and immunosuppressive effects. The precise mechanism by which deflazacort exerts its therapeutic effects in patients with Duchenne muscular dystrophy is unknown. f 0 17 8 0 0 4 4 NA 7 1 InChI=1S/C25H31NO6/c1-13-26-25(20(30)12-31-14(2)27)21(32-13)10-18-17-6-5-15-9-16(28)7-8-23(15,3)22(17)19(29)11-24(18,25)4/h7-9,17-19,21-22,29H,5-6,10-12H2,1-4H3/t17-,18-,19-,21+,22+,23-,24-,25+/m0/s1 CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]21C 28 2 FBHSPRKOSMHSIF-GRMWVWQJSA-N OFP 3057 C24H27NO5S 441.54 2767 5.58 -5.56 97322-87-7 84.86 1 troglitazone -glitazone " -INDIGO-08151712112D 32 35 0 0 0 0 0 0 0 0999 V2000 -3.9224 -1.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9224 -2.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2100 -2.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6348 -2.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2100 -3.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -2.0635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3493 -2.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6348 -3.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -3.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9224 -3.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -2.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3493 -3.7218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -3.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9224 -4.5509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -2.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 -2.4791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3603 -2.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3603 -1.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0748 -2.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0748 -0.8291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7892 -2.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7892 -1.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5037 -0.8291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2182 -1.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4556 -2.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8999 -0.7370 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9705 -2.6798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.0124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5550 -1.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3472 -1.0134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6348 -1.8239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 11 6 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 25 24 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 25 32 1 0 0 0 0 M END " A chroman and thiazolidinedione derivative that acts as a PEROXISOME PROLIFERATOR-ACTIVATED RECEPTORS (PPAR) agonist. It was formerly used in the treatment of TYPE 2 DIABETES MELLITUS, but has been withdrawn due to hepatotoxicity. t 12 10 2 0 0 2 5 NA 6 2 InChI=1S/C24H27NO5S/c1-13-14(2)21-18(15(3)20(13)26)9-10-24(4,30-21)12-29-17-7-5-16(6-8-17)11-19-22(27)25-23(28)31-19/h5-8,19,26H,9-12H2,1-4H3,(H,25,27,28) CC1=C(O)C(C)=C2CCC(C)(COC3=CC=C(CC4SC(=O)NC4=O)C=C3)OC2=C1C 23 GXPHKUHSUJUWKP-UHFFFAOYSA-N OFM 5213 5310 9024-13-9 condoliase -ase Condoliase degrades chondroitin sulfate, chondroitin, and hyaluronic acid and also improves the clinical manifestations of herniation by lowering the internal pressure of the intervertebral disc due to dissolving the glycosaminoglycans within the nucleus pulposus of the intervertebral disc, and lowering the water-holding capacity of the nucleus pulposus. f NA 3058 C19H27N3O5S2 441.56 942 1.99 -4.35 115256-11-6 104.81 0 dofetilide 39 -ilide " -INDIGO-08151712112D 29 30 0 0 0 0 0 0 0 0999 V2000 4.6449 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3593 -3.2119 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0738 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7729 -2.4975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9479 -2.4975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -2.3869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6449 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3593 -1.1484 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.0738 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7708 -1.8629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9458 -1.8629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 26 29 2 0 0 0 0 M END " Dofetilide show Vaughan Williams Class III antiarrhythmic activity. The mechanism of action is blockade of the cardiac ion channel carrying the rapid component of the delayed rectifier potassium current, IKr. At concentrations covering several orders of magnitude, dofetilide blocks only IKr with no relevant block of the other repolarizing potassium currents (e.g., IKs, IK1). At clinically relevant concentrations, dofetilide has no effect on sodium channels (associated with Class I effect), adrenergic alpha-receptors, or adrenergic beta-receptors. f 12 7 0 0 0 0 9 NA 8 2 InChI=1S/C19H27N3O5S2/c1-22(13-12-16-4-6-17(7-5-16)20-28(2,23)24)14-15-27-19-10-8-18(9-11-19)21-29(3,25)26/h4-11,20-21H,12-15H2,1-3H3 CN(CCOC1=CC=C(NS(C)(=O)=O)C=C1)CCC1=CC=C(NS(C)(=O)=O)C=C1 18 15 IXTMWRCNAAVVAI-UHFFFAOYSA-N OFP 3059 C22H22N2O8 442.424 1727 -1.28 -2.59 914-00-1 181.62 1 metacycline -cycline " -INDIGO-08151712112D 36 39 0 0 0 0 0 0 0 0999 V2000 -4.5670 1.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2814 0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2814 0.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5670 -0.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8525 0.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8525 0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1380 1.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1380 -0.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4236 0.1178 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4236 0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7091 1.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7091 -0.2947 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9946 0.1178 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9946 0.9429 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2802 1.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2802 -0.2947 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4343 0.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4343 0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5670 2.1804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1380 2.1804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1380 -1.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4236 -0.7072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7091 2.1804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9946 1.7679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2802 2.1804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1488 1.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1488 2.1804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8632 0.9429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1488 -0.2946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2802 -1.1197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9946 -1.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4343 -1.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4343 -0.7072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7091 -1.1197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9946 -0.7072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7091 0.5303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 5 8 1 0 0 0 0 7 6 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 11 14 1 0 0 0 0 9 12 1 0 0 0 0 11 10 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 15 18 1 0 0 0 0 13 16 1 0 0 0 0 15 14 1 0 0 0 0 1 19 1 0 0 0 0 7 20 2 0 0 0 0 8 21 2 0 0 0 0 9 22 1 1 0 0 0 11 23 1 0 0 0 0 14 24 1 1 0 0 0 15 25 2 0 0 0 0 18 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 17 29 1 0 0 0 0 16 30 1 1 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 16 33 1 6 0 0 0 12 34 1 1 0 0 0 12 35 1 6 0 0 0 13 36 1 1 0 0 0 M END " A broad-spectrum semisynthetic antibiotic related to TETRACYCLINE but excreted more slowly and maintaining effective blood levels for a more extended period. f 6 7 9 0 0 3 2 NA 10 6 InChI=1S/C22H22N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-6,10,14-15,17,25,27-29,32H,1H2,2-3H3,(H2,23,31)/t10-,14-,15+,17+,22+/m1/s1 CN(C)[C@H]1[C@@H]2[C@@H](O)[C@@H]3C(=C)C4=C(C(O)=CC=C4)C(=O)C3=C(O)[C@]2(O)C(=O)C(C(N)=O)=C1O 25 MHIGBKBJSQVXNH-IWVLMIASSA-N OFM 3060 C26H38N2O4 442.6 3331 1.31 -2.65 13085-08-0 81.08 0 mazipredone -pred- " -INDIGO-08151712112D 35 39 0 0 0 0 0 0 0 0999 V2000 -0.0041 -1.5641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -2.3891 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0041 -3.2223 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7083 -1.9735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7165 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -3.6378 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4207 -3.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7083 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4207 -2.3891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.3891 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4289 -3.2223 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7165 -4.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.9776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.6378 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 -4.8846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1373 -1.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -4.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -3.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8538 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1373 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -4.8846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5682 -3.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5662 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8538 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5682 -4.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5662 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2827 -4.8805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2807 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -2.8128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -4.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 35 1 6 0 0 0 4 8 1 1 0 0 0 4 9 1 6 0 0 0 4 10 1 0 0 0 0 11 5 1 0 0 0 0 12 6 1 0 0 0 0 6 13 1 0 0 0 0 6 33 1 1 0 0 0 7 10 1 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 12 11 1 0 0 0 0 11 16 1 1 0 0 0 12 17 1 0 0 0 0 12 34 1 6 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 17 20 1 1 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 21 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 21 25 2 0 0 0 0 22 26 2 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 28 30 1 0 0 0 0 29 31 2 0 0 0 0 30 32 1 0 0 0 0 M END " was MH 1978-92 (see under PREDNISOLONE 1978-90); METHYLPIPERAZINYL DEOXYPREDNISOLONE was see DEPERSOLONE 1978-92; use PREDNISOLONE to search DEPERSOLONE 1978-92; a water-soluble, long-acting prednisolone derivative used topically for skin conditions & parenterally as a glucocorticoid f 0 20 6 0 0 2 3 NA 6 2 InChI=1S/C26H38N2O4/c1-24-8-6-18(29)14-17(24)4-5-19-20-7-9-26(32,25(20,2)15-21(30)23(19)24)22(31)16-28-12-10-27(3)11-13-28/h6,8,14,19-21,23,30,32H,4-5,7,9-13,15-16H2,1-3H3/t19-,20-,21-,23+,24-,25-,26-/m0/s1 CN1CCN(CC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]23C)CC1 26 CZBOZZDZNVIXFC-VRRJBYJJSA-N 3504 C37H61N2O4 597.904 3520 5.64 -8.13 156137-99-4 55.84 2 rapacuronium -curonium " -INDIGO-08151712112D 47 52 0 0 0 0 0 0 0 0999 V2000 3.2079 -3.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9223 -4.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2079 -2.8025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6368 -3.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9223 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2079 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4934 -3.2140 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6368 -2.8025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9223 -1.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 -2.7984 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4934 -4.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6368 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -3.2140 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0686 -4.0472 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0666 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -4.4628 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3460 -1.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0666 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -4.0472 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3562 -5.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3685 -1.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -4.4628 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3562 -5.7095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -3.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -5.2939 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7831 -4.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7831 -5.7095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4955 -4.4628 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4955 -5.2939 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2099 -4.0492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2017 -5.7177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9223 -4.4628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2099 -3.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2017 -6.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6388 -4.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9223 -2.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9162 -6.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4873 -6.9562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6388 -3.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.6378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -4.8722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -4.8722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -6.1189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 3 1 1 0 0 0 10 7 1 0 0 0 0 11 7 1 0 0 0 0 8 12 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 1 0 0 0 14 10 1 0 0 0 0 15 11 1 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 1 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 46 1 6 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 19 44 1 1 0 0 0 20 25 1 0 0 0 0 23 22 1 0 0 0 0 23 26 1 0 0 0 0 23 45 1 6 0 0 0 24 27 1 0 0 0 0 26 28 1 1 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 29 27 1 0 0 0 0 29 31 1 0 0 0 0 29 47 1 6 0 0 0 32 30 1 0 0 0 0 33 31 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 1 0 0 0 33 35 1 6 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 35 38 1 0 0 0 0 36 39 1 0 0 0 0 37 40 1 0 0 0 0 38 41 1 0 0 0 0 38 42 2 0 0 0 0 39 43 1 0 0 0 0 40 43 1 0 0 0 0 M CHG 1 3 1 M END " a nondepolarizing neuromuscular blocking agent with a rapid onset of action acts by competing for cholinergic receptors at the motor end plate f 0 33 4 0 0 2 9 NA 6 0 InChI=1S/C37H61N2O4/c1-6-20-39(21-12-9-13-22-39)32-24-30-28-15-14-27-23-33(42-26(3)40)31(38-18-10-8-11-19-38)25-37(27,5)29(28)16-17-36(30,4)35(32)43-34(41)7-2/h6,27-33,35H,1,7-25H2,2-5H3/q+1/t27-,28+,29-,30-,31-,32-,33-,35-,36-,37-/m0/s1 CCC(=O)O[C@H]1[C@H](C[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)[C@H](C[C@]4(C)[C@H]3CC[C@]12C)N1CCCCC1)[N+]1(CC=C)CCCCC1 32 HTIKWNNIPGXLGM-YLINKJIISA-N OFM 3063 C23H29N3O2S2 443.62 2639 3.23 -4.5 3313-26-6 43.86 0 thiothixene 23 " -INDIGO-08151712112D 30 33 0 0 0 0 0 0 0 0999 V2000 5.7826 1.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0681 1.4172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0681 2.2422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3536 1.0047 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9411 1.7192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7661 0.2903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6392 0.5922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9247 1.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2102 0.5922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2102 -0.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4958 -0.6453 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7813 -0.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0668 -0.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6476 -0.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6476 0.5922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0668 1.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7813 0.5922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4958 1.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4958 1.8297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2102 2.2422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2102 3.0672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9247 3.4797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9247 4.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6392 4.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3536 4.3047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0681 4.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3536 3.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6392 3.0672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9247 -0.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6392 -0.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 9 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 22 28 1 0 0 0 0 10 29 1 0 0 0 0 29 30 2 0 0 0 0 7 30 1 0 0 0 0 M END " A thioxanthine used as an antipsychotic agent. Its effects are similar to the phenothiazine antipsychotics. f 12 9 2 0 0 0 4 NA 5 0 InChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3/b19-8- CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3\C2=C\CCN2CCN(C)CC2)C=C1 24 12 GFBKORZTTCHDGY-UWVJOHFNSA-N OFP 3064 C20H21FN6O5 444.423 2352 1.47 -3.66 518048-05-0 150.02 1 raltegravir 14 -vir- " -INDIGO-08151712112D 32 34 0 0 0 0 0 0 0 0999 V2000 0.1473 -0.3241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5671 -0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5671 -1.5616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1473 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8618 -1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8618 -0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2816 -0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5763 -0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1473 -2.7991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5763 -1.9741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2816 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5763 0.5009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2907 -0.7366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0052 -0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7197 -0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7197 -1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4342 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1486 -1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1486 -0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4341 -0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8631 -1.9741 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9961 -0.7366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7106 -0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4250 -0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7106 0.5009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1787 -0.4011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7307 -1.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3182 -1.7286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5113 -1.5571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5512 -0.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6941 0.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8691 0.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 18 21 1 0 0 0 0 7 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 24 26 1 0 0 0 0 24 29 2 0 0 0 0 27 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 M END " Raltegravir inhibits the catalytic activity of HIV-1 integrase, an HIV-1 encoded enzyme that is required for viral replication. Inhibition of integrase prevents the covalent insertion, or integration, of unintegrated linear HIV-1 DNA into the host cell genome preventing the formation of the HIV-1 provirus. The provirus is required to direct the production of progeny virus, so inhibiting integration prevents propagation of the viral infection. f 8 6 6 0 1 4 6 NA 11 3 InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30) CN1C(=O)C(O)=C(N=C1C(C)(C)NC(=O)C1=NN=C(C)O1)C(=O)NCC1=CC=C(F)C=C1 22 10 CZFFBEXEKNGXKS-UHFFFAOYSA-N ONP 3065 C22H24N2O8 444.44 2611 -1.33 -2.52 60-54-8 181.62 1 tetracycline 51 -cycline " -INDIGO-08151712112D 34 37 0 0 0 0 0 0 0 0999 V2000 -0.5304 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2448 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2448 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5304 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1841 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1841 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8986 -5.7750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6131 -5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6131 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8986 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3276 -5.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0420 -5.3626 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0420 -4.5376 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3276 -4.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7565 -5.7751 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4710 -5.3626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4710 -4.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7565 -4.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5304 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8986 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4861 -6.4895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3111 -6.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6131 -6.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3276 -3.3001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0420 -3.7126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0420 -6.1876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7565 -3.3001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1855 -4.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1855 -3.3001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8999 -4.5376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1855 -5.7751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7565 -6.6001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0420 -7.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4710 -7.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 7 1 0 0 0 0 6 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 8 11 1 0 0 0 0 9 14 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 12 15 1 0 0 0 0 13 18 1 0 0 0 0 1 19 1 0 0 0 0 10 20 2 0 0 0 0 7 21 1 6 0 0 0 7 22 1 1 0 0 0 8 23 1 1 0 0 0 14 24 1 0 0 0 0 13 25 1 1 0 0 0 12 26 1 1 0 0 0 18 27 2 0 0 0 0 17 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 16 31 1 0 0 0 0 15 32 1 1 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 M END " A naphthacene antibiotic that inhibits AMINO ACYL TRNA binding during protein synthesis. f 6 9 7 0 0 3 2 NA 10 6 InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1 CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)[C@]2(O)C(=O)C(C(N)=O)=C1O)C(=O)C1=C(C=CC=C1O)[C@@]3(C)O 24 38 OFVLGDICTFRJMM-WESIUVDSSA-N OFP 3066 C22H24N2O8 444.44 961 -0.98 -2.85 564-25-0 181.62 1 doxycycline 391 -cycline " -INDIGO-08151712112D 34 37 0 0 1 0 0 0 0 0999 V2000 2.1434 -1.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4641 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8579 -0.0516 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5724 -0.4641 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5724 -1.2891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0516 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0013 -0.4641 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0013 -1.2891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.7016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.7016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -0.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 1.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.7734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 2.0109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 2.0109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.7734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2868 1.5984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8506 -0.9355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3090 -0.9355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 1 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 1 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 13 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 6 19 1 0 0 0 0 19 20 1 1 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 3 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 2 32 1 0 0 0 0 26 32 1 0 0 0 0 3 33 1 1 0 0 0 6 34 1 1 0 0 0 M END " A synthetic tetracycline derivative with similar antimicrobial activity. f 6 9 7 0 0 3 2 NA 10 6 InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31)/t7-,10+,14+,15-,17-,22-/m0/s1 C[C@@H]1[C@H]2[C@H](O)[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C2C(=O)C2=C(O)C=CC=C12 24 297 JBIWCJUYHHGXTC-AKNGSSGZSA-N OFP 3072 C22H27N3O5S 445.53 1303 2.83 -4.59 32797-92-5 113.6 0 glisentide gli- " -INDIGO-08151712112D 31 33 0 0 0 0 0 0 0 0999 V2000 3.5273 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8128 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5273 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2417 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0983 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9541 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2417 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3839 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9541 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6706 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9541 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6694 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6686 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6706 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6694 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0450 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0450 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7615 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7615 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4760 -3.6235 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1905 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0625 -4.3379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8875 -4.3379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9049 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6194 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9049 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3338 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6000 -4.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9869 -3.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4311 -4.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6706 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 2 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 31 1 0 0 0 0 M END " f 12 8 2 0 0 2 7 NA 8 3 InChI=1S/C22H27N3O5S/c1-30-20-9-5-4-8-19(20)21(26)23-15-14-16-10-12-18(13-11-16)31(28,29)25-22(27)24-17-6-2-3-7-17/h4-5,8-13,17H,2-3,6-7,14-15H2,1H3,(H,23,26)(H2,24,25,27) COC1=C(C=CC=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCC1 24 NSJYMFYVNWVGON-UHFFFAOYSA-N 403 C3F8 188.02 2104 2.85 -3.11 76-19-7 0 perflutren 2 perflu- " -INDIGO-08151712092D 11 10 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -1.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -1.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4138 -2.5790 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4117 -2.5790 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.8641 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1287 -0.7374 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3032 -0.7374 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -1.8641 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1267 -0.7374 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3011 -0.7374 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 M END " Perflutren lipid microspheres exhibit lower acoustic impedance than blood and enhance the intrinsic backscatter of blood. These physical acoustic properties of activated perflutren provide contrast enhancement of the left ventricular chamber and aid delineation of the left ventricular endocardial border during echocardiography. f 0 3 0 0 8 0 2 NA 0 0 InChI=1S/C3F8/c4-1(5,2(6,7)8)3(9,10)11 FC(F)(F)C(F)(F)C(F)(F)F 0 2 QYSGYZVSCZSLHT-UHFFFAOYSA-N ONP 3067 C22H28N4O6 444.488 1821 2.24 -2.78 65271-80-9 163.18 1 mitoxantrone 5 -antrone " -INDIGO-08151712112D 32 34 0 0 0 0 0 0 0 0999 V2000 -0.3460 -1.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3685 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3460 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0768 -1.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0625 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3685 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7892 -0.7493 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0625 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7749 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3685 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -1.1751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3460 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7749 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7749 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4914 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2099 -0.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3460 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7749 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4914 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2038 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9182 -1.1873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3623 -4.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2038 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2038 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9203 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0768 -4.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2038 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9203 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -4.8845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -4.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2038 -4.8968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9182 -4.4853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 12 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 15 19 1 0 0 0 0 15 20 2 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 25 28 2 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 M END " An anthracenedione-derived antineoplastic agent. f 12 8 2 0 0 2 12 NA 10 8 InChI=1S/C22H28N4O6/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32/h1-4,23-30H,5-12H2 OCCNCCNC1=CC=C(NCCNCCO)C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O 18 3 KKZJGLLVHKMTCM-UHFFFAOYSA-N OFP 3069 C26H36O6 444.568 3488 3.55 -4.56 15180-00-4 100.9 0 prednival " -INDIGO-08151712112D 35 38 0 0 0 0 0 0 0 0999 V2000 1.0669 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3502 -1.9740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4962 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -2.7993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3502 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3624 -2.3897 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0648 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2109 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3645 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3624 -1.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3624 -3.2231 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0751 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0648 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9255 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -1.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0751 -3.6388 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7877 -2.3897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6402 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 -3.2231 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0751 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5023 -1.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5003 -3.6388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7877 -4.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5003 -2.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5003 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2129 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2129 -4.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9255 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9255 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6402 -4.8818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0751 -2.8136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 -4.0484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3624 -4.0484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 1 1 6 0 0 0 3 6 1 1 0 0 0 7 3 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 1 0 0 0 13 7 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 13 35 1 6 0 0 0 19 14 1 0 0 0 0 16 20 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 18 33 1 1 0 0 0 21 19 1 0 0 0 0 19 23 1 1 0 0 0 21 24 1 0 0 0 0 21 34 1 6 0 0 0 22 25 1 0 0 0 0 24 26 1 1 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 25 27 1 0 0 0 0 27 29 2 0 0 0 0 28 30 2 0 0 0 0 29 31 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 M END " f 0 19 7 0 0 3 7 NA 6 2 InChI=1S/C26H36O6/c1-4-5-6-22(31)32-26(21(30)15-27)12-10-19-18-8-7-16-13-17(28)9-11-24(16,2)23(18)20(29)14-25(19,26)3/h9,11,13,18-20,23,27,29H,4-8,10,12,14-15H2,1-3H3/t18-,19-,20-,23+,24-,25-,26-/m0/s1 CCCCC(=O)O[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C)C(=O)CO 24 BOFKYYWJAOZDPB-FZNHGJLXSA-N OFP 3070 C31H40O2 444.659 1685 10.24 -5.96 863-61-6 34.14 1 menatetrenone " -INDIGO-08151712112D 33 34 0 0 0 0 0 0 0 0999 V2000 -5.0022 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0022 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7142 -1.9763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2882 -1.9763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7142 -2.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4262 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5742 -1.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2882 -2.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0022 -3.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4262 -3.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1382 -1.9763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8602 -1.9763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5742 -3.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0022 -4.0468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1382 -2.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1462 -1.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4321 -1.9763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1462 -0.7386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7181 -1.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -1.9763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7099 -1.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 -1.9763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7099 -0.7386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1380 -1.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8520 -1.9763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5660 -1.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2800 -1.9763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5660 -0.7386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9941 -1.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7081 -1.9763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4221 -1.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1382 -1.9763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4221 -0.7386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 M END " f 6 13 12 0 0 2 11 NA 2 0 InChI=1S/C31H40O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,12,14,16,18-20H,9-11,13,15,17,21H2,1-6H3/b23-14+,24-16+,25-20+ CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)C2=CC=CC=C2C1=O 17 DKHGMERMDICWDU-GHDNBGIDSA-N 3071 C22H27ClF2O5 444.9 1352 2.6 -4.1 50629-82-8 94.83 0 halometasone -metasone " -INDIGO-08151712112D 32 35 0 0 0 0 0 0 0 0999 V2000 -0.3563 -4.0483 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -3.2231 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3563 -3.6388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0689 -3.6388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3563 -2.3897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0689 -3.2231 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3563 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 -2.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7815 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -1.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -2.3897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4941 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -4.8859 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7815 -4.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -1.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -1.9740 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4941 -2.3897 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3563 -5.7111 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 -3.2252 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2088 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 -4.8818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2108 -1.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 -2.8136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -4.0483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 31 1 1 0 0 0 4 8 1 1 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 1 0 0 0 5 12 1 0 0 0 0 13 6 1 0 0 0 0 6 14 1 0 0 0 0 6 32 1 6 0 0 0 15 7 1 0 0 0 0 15 9 1 0 0 0 0 9 16 2 0 0 0 0 10 17 2 0 0 0 0 13 12 1 0 0 0 0 13 18 1 1 0 0 0 13 19 1 0 0 0 0 20 14 1 0 0 0 0 15 21 1 6 0 0 0 16 22 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 1 0 0 0 19 25 1 6 0 0 0 20 26 1 6 0 0 0 22 27 2 0 0 0 0 24 28 1 0 0 0 0 24 29 2 0 0 0 0 28 30 1 0 0 0 0 M END " f 0 16 6 0 3 2 2 NA 5 3 InChI=1S/C22H27ClF2O5/c1-10-4-11-12-5-15(24)13-6-16(27)14(23)7-19(13,2)21(12,25)17(28)8-20(11,3)22(10,30)18(29)9-26/h6-7,10-12,15,17,26,28,30H,4-5,8-9H2,1-3H3/t10-,11+,12+,15+,17+,19+,20+,21+,22+/m1/s1 C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C(Cl)=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO 22 GGXMRPUKBWXVHE-MIHLVHIWSA-N 3102 C24H30F2O6 452.495 1204 2.25 -3.92 67-73-2 93.06 0 fluocinolone acetonide 72 -onide " -INDIGO-08151712112D 37 41 0 0 0 0 0 0 0 0999 V2000 2.1083 -5.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3933 -5.4313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3933 -6.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1083 -6.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8234 -6.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8234 -5.4313 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5383 -6.6687 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2534 -6.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2534 -5.4313 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5383 -5.0187 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9683 -5.0187 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9683 -4.1937 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2534 -3.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5383 -4.1937 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6807 -6.6687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8234 -3.7812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9683 -5.8438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5383 -5.8438 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9683 -3.3687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2534 -4.6062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8234 -4.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5383 -3.3687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7521 -5.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2380 -4.6062 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7521 -3.9370 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0216 -4.3518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0216 -3.5268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2380 -3.2724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7521 -3.1120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0370 -2.6995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6505 -5.3213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8422 -3.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3562 -2.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4648 -2.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4648 -1.8745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9508 -7.3838 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1258 -7.3838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 3 15 2 0 0 0 0 14 16 1 1 0 0 0 11 17 1 6 0 0 0 10 18 1 6 0 0 0 12 19 1 1 0 0 0 9 20 1 1 0 0 0 6 21 1 1 0 0 0 14 22 1 6 0 0 0 11 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 12 25 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 25 28 1 6 0 0 0 24 26 1 6 0 0 0 25 29 1 1 0 0 0 29 30 2 0 0 0 0 24 31 1 1 0 0 0 27 32 1 0 0 0 0 27 33 1 0 0 0 0 29 34 1 0 0 0 0 34 35 1 0 0 0 0 7 36 1 6 0 0 0 7 37 1 1 0 0 0 M END " A glucocorticoid derivative used topically in the treatment of various skin disorders. It is usually employed as a cream, gel, lotion, or ointment. It has also been used topically in the treatment of inflammatory eye, ear, and nose disorders. (From Martindale, The Extra Pharmacopoeia, 30th ed, p732) f 0 18 6 0 2 2 2 NA 6 2 InChI=1S/C24H30F2O6/c1-20(2)31-19-9-13-14-8-16(25)15-7-12(28)5-6-21(15,3)23(14,26)17(29)10-22(13,4)24(19,32-20)18(30)11-27/h5-7,13-14,16-17,19,27,29H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,21-,22-,23-,24+/m0/s1 CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO 26 65 FEBLZLNTKCEFIT-VSXGLTOVSA-N OFP 3073 C21H27N5O4S 445.54 1301 2.6 -4.43 29094-61-9 130.15 0 glipizide 255 gli- " -INDIGO-08151712112D 31 33 0 0 0 0 0 0 0 0999 V2000 2.1434 -3.2120 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.6235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5548 -2.4975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7298 -2.4975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7157 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7157 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -4.8620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -5.6870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0032 -4.8620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -6.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0032 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7177 -6.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 11 14 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 M END " An oral hypoglycemic agent which is rapidly absorbed and completely metabolized. f 10 9 2 0 0 2 6 NA 9 3 InChI=1S/C21H27N5O4S/c1-15-13-24-19(14-23-15)20(27)22-12-11-16-7-9-18(10-8-16)31(29,30)26-21(28)25-17-5-3-2-4-6-17/h7-10,13-14,17H,2-6,11-12H2,1H3,(H,22,27)(H2,25,26,28) CC1=CN=C(C=N1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1 24 174 ZJJXGWJIGJFDTL-UHFFFAOYSA-N OFP 3074 C22H27N3O3S2 445.6 1784 1.3 -4.37 14008-44-7 83.71 0 metopimazine " -INDIGO-08151712112D 30 33 0 0 0 0 0 0 0 0999 V2000 0.0000 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -3.6020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -2.1730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 20 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 16 29 1 0 0 0 0 8 29 1 0 0 0 0 29 30 2 0 0 0 0 5 30 1 0 0 0 0 M END " f 12 9 1 0 0 1 6 NA 6 1 InChI=1S/C22H27N3O3S2/c1-30(27,28)17-7-8-21-19(15-17)25(18-5-2-3-6-20(18)29-21)12-4-11-24-13-9-16(10-14-24)22(23)26/h2-3,5-8,15-16H,4,9-14H2,1H3,(H2,23,26) CS(=O)(=O)C1=CC=C2SC3=CC=CC=C3N(CCCN3CCC(CC3)C(N)=O)C2=C1 23 BQDBKDMTIJBJLA-UHFFFAOYSA-N 3075 C23H28ClN3O2S 446.01 2634 4.91 -4.84 84-06-0 36.02 0 thiopropazate " -INDIGO-08151712112D 30 33 0 0 0 0 0 0 0 0999 V2000 -2.8579 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 14 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 22 28 1 0 0 0 0 10 29 1 0 0 0 0 29 30 1 0 0 0 0 7 30 1 0 0 0 0 M END " minor descriptor (66-72); major descriptor (73-85); on-line search PHENOTHIAZINES (66-85); Index Medicus search PHENOTHIAZINES (66-72); THIOPROPAZATE (73-85); RN given refers to parent cpd f 12 10 1 0 1 1 8 NA 5 0 InChI=1S/C23H28ClN3O2S/c1-18(28)29-16-15-26-13-11-25(12-14-26)9-4-10-27-20-5-2-3-6-22(20)30-23-8-7-19(24)17-21(23)27/h2-3,5-8,17H,4,9-16H2,1H3 CC(=O)OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1 22 AIUHRQHVWSUTGJ-UHFFFAOYSA-N 3076 C22H24ClN3OS2 446.02 2469 4.67 -5.28 24527-27-3 35.58 0 spiclomazine " -INDIGO-08151712112D 29 33 0 0 0 0 0 0 0 0999 V2000 0.7145 -2.8875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6282 -7.0080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1787 -7.1795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5143 -7.9332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5912 -6.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0392 -5.8519 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 17 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 20 27 1 0 0 0 0 13 28 1 0 0 0 0 5 28 1 0 0 0 0 28 29 2 0 0 0 0 2 29 1 0 0 0 0 M END " f 12 9 1 0 1 1 4 NA 4 1 InChI=1S/C22H24ClN3OS2/c23-16-6-7-20-18(14-16)26(17-4-1-2-5-19(17)29-20)11-3-10-25-12-8-22(9-13-25)24-21(27)15-28-22/h1-2,4-7,14H,3,8-13,15H2,(H,24,27) ClC1=CC=C2SC3=CC=CC=C3N(CCCN3CCC4(CC3)NC(=O)CS4)C2=C1 26 CFOYBMUYCBSDAL-UHFFFAOYSA-N 3077 C21H18O11 446.364 4055 0.28 -2.41 21967-41-9 183.21 2 baicalin " -INDIGO-08151712112D 32 35 0 0 0 0 0 0 0 0999 V2000 0.0020 -4.4587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -3.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -3.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7104 -3.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -3.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -3.6316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7104 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -1.9714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -1.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -4.4587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -3.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -2.3870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8537 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8537 -1.9735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8537 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8537 -3.6235 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8537 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 -2.3870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5702 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2826 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8537 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 -3.2120 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2847 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2826 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5682 -4.8620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -4.8620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2847 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 12 14 2 0 0 0 0 14 16 1 0 0 0 0 15 13 1 6 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 21 17 1 0 0 0 0 18 22 1 1 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 2 0 0 0 0 21 26 1 6 0 0 0 27 21 1 0 0 0 0 23 27 1 0 0 0 0 23 28 1 6 0 0 0 24 29 2 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 26 31 2 0 0 0 0 27 32 1 1 0 0 0 M END " has iron chelating activity; chemical component of Chinese medicinal herb Huang-chin (Scutellaria baicalensis); do not confuse with baicalein f 12 5 4 0 0 2 4 NA 11 6 InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1 O[C@@H]1[C@@H](O)[C@H](OC2=C(O)C(O)=C3C(=O)C=C(OC3=C2)C2=CC=CC=C2)O[C@@H]([C@H]1O)C(O)=O 23 IKIIZLYTISPENI-ZFORQUDYSA-N 3079 C26H35FO5 446.559 3234 4.56 -5.14 41767-29-7 80.67 0 fluocortin butyl -cort- " -INDIGO-08151712112D 35 38 0 0 0 0 0 0 0 0999 V2000 -0.3624 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3624 -3.2149 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3624 -4.0484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3502 -2.7992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0751 -2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0751 -4.4640 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0648 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3502 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0648 -3.2149 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7877 -3.2149 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7877 -4.0484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0751 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3645 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7795 -2.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5023 -2.8033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5003 -4.4640 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7877 -5.7111 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7815 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5003 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5003 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2129 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 -6.5363 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2129 -5.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9255 -4.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2108 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9255 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9255 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6402 -5.7070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6402 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0751 -3.6388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 -4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3624 -4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 35 1 6 0 0 0 4 8 1 1 0 0 0 4 9 1 0 0 0 0 10 5 1 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 33 1 1 0 0 0 9 7 1 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 6 0 0 0 11 10 1 0 0 0 0 10 16 1 1 0 0 0 11 17 1 0 0 0 0 11 34 1 6 0 0 0 18 12 1 0 0 0 0 13 19 1 0 0 0 0 13 20 2 0 0 0 0 17 21 1 1 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 18 22 1 0 0 0 0 18 24 1 6 0 0 0 19 25 1 0 0 0 0 22 26 2 0 0 0 0 23 27 2 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 2 0 0 0 0 30 32 1 0 0 0 0 M END " f 0 19 7 0 1 3 6 NA 5 1 InChI=1S/C26H35FO5/c1-5-6-9-32-24(31)23(30)21-14(2)10-17-16-12-19(27)18-11-15(28)7-8-25(18,3)22(16)20(29)13-26(17,21)4/h7-8,11,14,16-17,19-22,29H,5-6,9-10,12-13H2,1-4H3/t14-,16+,17+,19+,20+,21-,22-,25+,26+/m1/s1 CCCCOC(=O)C(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C 24 XWTIDFOGTCVGQB-FHIVUSPVSA-N 3080 C28H38N4O 446.639 517 4.96 -4.6 5942-95-0 52.81 0 carpipramine -pramine " -INDIGO-08151712112D 33 37 0 0 0 0 0 0 0 0999 V2000 1.4260 -7.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1400 -8.1304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -8.1304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4260 -6.0518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4260 -5.2273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7099 -6.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1400 -6.4650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7099 -4.8161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -6.0518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8520 -6.0518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1400 -7.2895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -5.2273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5681 -6.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8520 -7.7008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7161 -4.8161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5681 -7.2895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7161 -3.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4301 -3.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4301 -2.7538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7181 -2.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -2.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7181 -1.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -2.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -1.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8561 -2.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0148 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -1.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7058 -2.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8454 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8561 -1.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5681 -2.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7058 -1.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5681 -1.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 22 27 2 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 24 30 1 0 0 0 0 25 31 2 0 0 0 0 26 29 1 0 0 0 0 27 32 1 0 0 0 0 28 32 2 0 0 0 0 30 33 2 0 0 0 0 31 33 1 0 0 0 0 M END " f 12 15 1 0 0 1 6 NA 5 1 InChI=1S/C28H38N4O/c29-27(33)28(31-18-6-1-7-19-31)15-21-30(22-16-28)17-8-20-32-25-11-4-2-9-23(25)13-14-24-10-3-5-12-26(24)32/h2-5,9-12H,1,6-8,13-22H2,(H2,29,33) NC(=O)C1(CCN(CCCN2C3=CC=CC=C3CCC3=C2C=CC=C3)CC1)N1CCCCC1 25 NWPJLRSCSQHPJV-UHFFFAOYSA-N 3081 C22H30N4O2S2 446.63 2635 2.31 -3.89 316-81-4 47.1 0 thioproperazine " -INDIGO-08151712112D 30 33 0 0 0 0 0 0 0 0999 V2000 6.4302 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5888 1.9520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4138 0.5230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 4.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 9 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 22 28 1 0 0 0 0 10 29 1 0 0 0 0 29 30 2 0 0 0 0 7 30 1 0 0 0 0 M END " f 12 10 0 0 0 0 5 NA 6 0 InChI=1S/C22H30N4O2S2/c1-23(2)30(27,28)18-9-10-22-20(17-18)26(19-7-4-5-8-21(19)29-22)12-6-11-25-15-13-24(3)14-16-25/h4-5,7-10,17H,6,11-16H2,1-3H3 CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCN(C)CC2)C=C1 23 VZYCZNZBPPHOFY-UHFFFAOYSA-N 3103 C26H32N2O5 452.551 798 2.46 -4.93 83435-66-9 95.94 0 delapril -pril " -INDIGO-08151712112D 33 35 0 0 0 0 0 0 0 0999 V2000 -1.4310 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -2.7985 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7165 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8660 -1.9612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5744 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5744 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.7985 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2888 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0033 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0033 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.5190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.5190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 5 2 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 6 0 0 0 7 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 16 10 1 6 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 18 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 20 25 2 0 0 0 0 21 22 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 29 32 2 0 0 0 0 31 33 2 0 0 0 0 32 33 1 0 0 0 0 M END " f 12 11 3 0 0 3 12 NA 7 2 InChI=1S/C26H32N2O5/c1-3-33-26(32)23(14-13-19-9-5-4-6-10-19)27-18(2)25(31)28(17-24(29)30)22-15-20-11-7-8-12-21(20)16-22/h4-12,18,22-23,27H,3,13-17H2,1-2H3,(H,29,30)/t18-,23-/m0/s1 CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N(CC(O)=O)C1CC2=C(C1)C=CC=C2 21 WOUOLAUOZXOLJQ-MBSDFSHPSA-N 3082 C22H24ClFN4O3 446.91 1282 5.25 -4.22 184475-35-2 68.74 1 gefitinib 1 -tinib " -INDIGO-08151712112D 31 34 0 0 0 0 0 0 0 0999 V2000 2.1413 -3.2243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -2.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8558 -3.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8538 -1.9837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8558 -4.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -3.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -2.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8538 -1.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -4.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2847 -3.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -5.6993 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2847 -4.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -1.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -2.3952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9992 -4.8743 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -0.7390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -1.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -2.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5703 -2.3952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5703 -3.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2827 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2827 -3.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9992 -2.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9992 -3.2202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 14 2 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 31 1 0 0 0 0 M END " Gefitinib reversibly inhibits the kinase activity of wild-type and certain activating mutations of EGFR, preventing autophosphorylation of tyrosine residues associated with the receptor, thereby inhibiting further downstream signalling and blocking EGFR-dependent proliferation. f 14 8 0 0 2 0 8 NA 7 1 InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27) COC1=C(OCCCN2CCOCC2)C=C2C(NC3=CC(Cl)=C(F)C=C3)=NC=NC2=C1 21 1 XGALLCVXEZPNRQ-UHFFFAOYSA-N OFP 3083 C10H11I2NO3 447.011 2306 1.85 -3.27 587-61-1 46.61 0 propyliodone -io- " -INDIGO-08151712112D 16 16 0 0 0 0 0 0 0 0999 V2000 -0.3585 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -1.1492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5011 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -0.7374 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -3.2140 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -2.3885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 13 16 2 0 0 0 0 M END " Radiopaque medium usually in oil; used in bronchography. f 0 4 6 0 2 2 5 NA 4 0 InChI=1S/C10H11I2NO3/c1-2-3-16-9(14)6-13-4-7(11)10(15)8(12)5-13/h4-5H,2-3,6H2,1H3 CCCOC(=O)CN1C=C(I)C(=O)C(I)=C1 9 ROSXARVHJNYYDO-UHFFFAOYSA-N OFM 3084 C22H16Cl2O4S 447.33 2674 5.49 -5.89 22619-35-8 66.76 1 tioclomarol -arol " -INDIGO-08151712112D 29 32 0 0 0 0 0 0 0 0999 V2000 -0.0041 -2.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -3.7811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7185 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -4.1946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -2.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7185 -1.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3634 -2.4873 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9785 -1.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -5.0196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -3.7811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -3.2243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -0.7390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0472 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8097 -1.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -2.9561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -4.1946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -2.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8312 -2.2375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -2.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 -3.7811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 -2.9561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 -1.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5682 -2.5446 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 5 2 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 11 18 2 0 0 0 0 11 19 1 0 0 0 0 13 20 1 0 0 0 0 13 21 2 0 0 0 0 15 20 1 0 0 0 0 16 17 2 0 0 0 0 16 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 2 0 0 0 0 20 25 2 0 0 0 0 21 26 1 0 0 0 0 23 27 2 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 M END " t 16 3 3 0 2 1 5 NA 4 2 InChI=1S/C22H16Cl2O4S/c23-13-7-5-12(6-8-13)16(25)11-15(18-9-10-19(24)29-18)20-21(26)14-3-1-2-4-17(14)28-22(20)27/h1-10,15-16,25-26H,11H2 OC(CC(C1=CC=C(Cl)S1)C1=C(O)C2=CC=CC=C2OC1=O)C1=CC=C(Cl)C=C1 23 WRGOVNKNTPWHLZ-UHFFFAOYSA-N 3085 C20H21N3O7S 447.46 199 2.51 -4.03 99464-64-9 124.13 0 ampiroxicam -icam " -INDIGO-08151712112D 31 33 0 0 0 0 0 0 0 0999 V2000 0.0061 -3.2124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7084 -2.7988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0061 -4.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7084 -1.9737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4291 -3.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7064 -4.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7186 -4.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4230 -1.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7064 -5.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4189 -4.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4332 -4.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7186 -5.2844 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1437 -1.9614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4230 -0.7371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0061 -5.7000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4189 -5.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1334 -4.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4332 -3.2145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1478 -4.4532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4332 -5.6959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8582 -1.5499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5241 -6.3327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5364 -6.3327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1334 -5.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1478 -2.8029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5789 -1.9492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8623 -3.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1478 -1.9778 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5769 -2.8029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8623 -1.5642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5769 -1.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 9 16 2 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 2 0 0 0 0 12 15 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 15 22 2 0 0 0 0 15 23 2 0 0 0 0 16 24 1 0 0 0 0 17 24 2 0 0 0 0 18 25 1 0 0 0 0 21 26 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 M END " prodrug of piroxicam; structure given in first source t 11 5 4 0 0 2 8 NA 10 1 InChI=1S/C20H21N3O7S/c1-4-28-20(25)30-13(2)29-18-14-9-5-6-10-15(14)31(26,27)23(3)17(18)19(24)22-16-11-7-8-12-21-16/h5-13H,4H2,1-3H3,(H,21,22,24) CCOC(=O)OC(C)OC1=C(N(C)S(=O)(=O)C2=CC=CC=C12)C(=O)NC1=CC=CC=N1 24 LSNWBKACGXCGAJ-UHFFFAOYSA-N OFP 3513 C35H62N4O4 602.904 2183 0.63 -6.85 68399-58-6 59.08 1 pipecuronium -curonium " -INDIGO-08151712112D 47 52 0 0 0 0 0 0 0 0999 V2000 1.0680 -2.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -3.3819 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0680 -4.2125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7799 -2.9645 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3560 -2.9645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -4.6278 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4919 -4.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7799 -1.9722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4919 -3.3819 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3560 -3.3819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -4.2125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3560 -5.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2059 -2.9686 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -4.6278 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3560 -5.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3458 -1.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9220 -3.3819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2059 -2.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -3.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -5.4585 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7799 -4.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6360 -2.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9220 -1.7329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7799 -5.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4940 -4.6278 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6360 -2.1441 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4940 -5.4585 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2080 -4.2146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3500 -1.7329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6360 -1.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1998 -5.8820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2080 -3.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9199 -4.6278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1998 -6.7065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9199 -2.9788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6360 -4.2146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9138 -7.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4858 -7.1197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6360 -3.3901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3500 -2.9788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6360 -2.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -3.8033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -5.0370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -5.0370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -6.2830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 46 1 6 0 0 0 4 8 1 1 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 44 1 1 0 0 0 9 7 1 1 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 11 10 1 0 0 0 0 15 11 1 0 0 0 0 11 45 1 6 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 2 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 1 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 22 16 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 22 26 1 0 0 0 0 22 47 1 6 0 0 0 27 23 1 1 0 0 0 24 28 1 0 0 0 0 25 28 1 0 0 0 0 29 26 1 0 0 0 0 29 27 1 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 28 32 1 0 0 0 0 29 33 1 6 0 0 0 30 34 1 0 0 0 0 30 35 1 0 0 0 0 33 36 1 0 0 0 0 34 37 1 0 0 0 0 35 38 1 0 0 0 0 36 39 1 0 0 0 0 36 40 2 0 0 0 0 37 41 1 0 0 0 0 38 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 M CHG 2 28 1 41 1 M END " A piperazinyl androstane derivative which is a non-depolarizing neuromuscular blocking agent (NEUROMUSCULAR NONDEPOLARIZING AGENTS). It is used as a muscle relaxant during ANESTHESIA and surgical procedures. f 0 33 2 0 0 2 6 NA 8 0 InChI=1S/C35H62N4O4/c1-24(40)42-32-21-26-9-10-27-28(35(26,4)23-31(32)37-15-19-39(7,8)20-16-37)11-12-34(3)29(27)22-30(33(34)43-25(2)41)36-13-17-38(5,6)18-14-36/h26-33H,9-23H2,1-8H3/q+2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-/m0/s1 CC(=O)O[C@H]1[C@H](C[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)[C@H](C[C@]4(C)[C@H]3CC[C@]12C)N1CC[N+](C)(C)CC1)N1CC[N+](C)(C)CC1 31 OWWLUIWOFHMHOQ-XGHATYIMSA-N OFM 3086 C19H37N5O7 447.533 2447 -2.69 -1.46 32385-11-8 213.72 2 sisomicin -micin " -INDIGO-08151712112D 33 35 0 0 0 0 0 0 0 0999 V2000 0.7124 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -1.9734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5497 -2.0410 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7144 -1.5620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0021 -2.7984 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2641 -1.6295 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5497 -2.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -1.9734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7124 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2641 -0.8045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9806 -2.0410 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2641 -3.2795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -2.7984 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6950 -1.6295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9806 -2.8660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9806 -2.0451 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1454 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4095 -2.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6950 -3.2795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9806 -3.6909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9806 -2.8701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6930 -1.6356 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6930 -3.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6930 -0.8107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4095 -2.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6930 -4.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4095 -2.8701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4074 -4.5200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5497 -1.2180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2662 -2.4586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 6 0 0 0 2 1 1 1 0 0 0 4 2 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 32 1 1 0 0 0 4 8 1 6 0 0 0 9 4 1 0 0 0 0 5 10 1 6 0 0 0 5 11 1 0 0 0 0 6 12 1 6 0 0 0 13 6 1 0 0 0 0 7 14 1 0 0 0 0 9 15 1 1 0 0 0 9 16 1 0 0 0 0 16 11 1 0 0 0 0 13 17 1 1 0 0 0 13 18 1 0 0 0 0 18 14 1 0 0 0 0 19 15 1 1 0 0 0 16 20 1 6 0 0 0 17 21 1 0 0 0 0 18 22 1 6 0 0 0 18 23 1 1 0 0 0 19 24 1 0 0 0 0 25 19 1 0 0 0 0 19 33 1 6 0 0 0 24 26 1 0 0 0 0 25 27 1 1 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 26 30 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 M END " Antibiotic produced by Micromonospora inyoensis. It is closely related to gentamicin C1A, one of the components of the gentamicin complex (GENTAMICINS). f 0 17 2 0 0 0 6 NA 12 8 InChI=1S/C19H37N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h3,9-18,24-27H,4-7,20-23H2,1-2H3/t9-,10+,11-,12+,13-,14-,15+,16-,17-,18-,19+/m1/s1 CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3OC(CN)=CC[C@H]3N)[C@@H]2O)OC[C@]1(C)O 13 URWAJWIAIPFPJE-YFMIWBNJSA-N 3087 C23H27Cl2N3O2 448.39 242 5.11 -4.76 129722-12-9 44.81 1 aripiprazole 264 -piprazole " -INDIGO-08151712112D 30 33 0 0 0 0 0 0 0 0999 V2000 1.7912 -0.7390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0768 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5057 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3623 -0.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5057 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -2.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -0.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6429 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7831 -1.1525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6429 -2.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3553 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7831 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4955 -0.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3553 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0698 -0.7390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4955 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2120 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2120 -1.9775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9264 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6388 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9264 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6388 -1.1525 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.3553 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6388 -3.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0698 -1.9775 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.3553 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 11 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 20 22 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 2 0 0 0 0 28 30 1 0 0 0 0 M END " A piperazine and quinolone derivative that is used primarily as an antipsychotic agent. It is a partial agonist of SEROTONIN RECEPTOR, 5-HT1A and DOPAMINE D2 RECEPTORS, where it also functions as a post-synaptic antagonist, and an antagonist of SEROTONIN RECEPTOR, 5-HT2A. It is used for the treatment of SCHIZOPHRENIA and BIPOLAR DISORDER, and as an adjunct therapy for the treatment of depression. f 12 10 1 0 2 1 7 NA 5 1 InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29) ClC1=CC=CC(N2CCN(CCCCOC3=CC=C4CCC(=O)NC4=C3)CC2)=C1Cl 22 110 CEUORZQYGODEFX-UHFFFAOYSA-N OFP 3088 C29H36O4 448.603 797 5.32 -6.1 24356-94-3 52.6 1 algestone acetophenide -cort- " -INDIGO-08151712112D 37 42 0 0 0 0 0 0 0 0999 V2000 -0.0511 -1.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6629 -1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7652 -1.4833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7099 -3.2162 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0020 -3.6315 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4219 -3.6315 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7099 -2.3855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5749 -2.8131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -4.4621 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7140 -3.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1339 -3.2162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4219 -4.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1339 -2.3855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7140 -4.8795 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4260 -3.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9211 -1.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4260 -4.4621 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7140 -5.7102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5640 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1380 -4.8795 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4260 -6.1255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5640 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2780 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1380 -4.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1380 -5.7102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8500 -4.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2780 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8500 -6.1255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5640 -4.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5640 -5.7102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2780 -6.1214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -5.2866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -4.0550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4260 -5.2866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4219 -2.8070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 1 1 1 0 0 0 5 4 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 1 0 0 0 9 5 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 37 1 1 0 0 0 13 7 1 0 0 0 0 9 12 1 0 0 0 0 14 9 1 0 0 0 0 9 34 1 6 0 0 0 10 15 1 0 0 0 0 13 11 1 0 0 0 0 13 16 1 1 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 35 1 1 0 0 0 18 15 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 36 1 6 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 2 0 0 0 0 22 26 1 1 0 0 0 22 27 1 0 0 0 0 22 28 1 0 0 0 0 23 27 1 0 0 0 0 24 29 2 0 0 0 0 25 29 1 0 0 0 0 27 30 2 0 0 0 0 28 31 1 0 0 0 0 30 32 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 M END " A progesterone that has been used in ESTRUS SYNCHRONIZATION and has been evaluated as an injectable contraceptive in combination with estradiol enanthate. It is also applied topically as an anti-inflammatory and in the treatment of ACNE. f 6 19 4 0 0 2 2 NA 4 0 InChI=1S/C29H36O4/c1-18(30)29-25(32-28(4,33-29)19-8-6-5-7-9-19)17-24-22-11-10-20-16-21(31)12-14-26(20,2)23(22)13-15-27(24,29)3/h5-9,16,22-25H,10-15,17H2,1-4H3/t22-,23+,24+,25-,26+,27+,28-,29-/m1/s1 CC(=O)[C@@]12O[C@@](C)(O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]21C)C1=CC=CC=C1 32 AHBKIEXBQNRDNL-FVCOMRFXSA-N 3090 C26H25ClN2O3 448.95 4110 3.91 -5.56 150683-30-0 69.64 0 tolvaptan 11 -vaptan " -INDIGO-08151712112D 32 35 0 0 0 0 0 0 0 0999 V2000 0.5732 -3.9613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2877 -3.5477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1474 -3.5600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5732 -4.7863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1392 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9765 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2877 -5.1978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1413 -5.1978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1392 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8557 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2918 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0021 -4.7863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2877 -6.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1413 -6.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8557 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5753 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5681 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2918 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5732 -6.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5681 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5753 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5732 -7.2613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2826 -1.5620 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1413 -7.6728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1413 -8.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8557 -7.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5681 -7.6728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8557 -6.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5681 -8.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2846 -7.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5681 -6.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2846 -6.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 2 0 0 0 0 16 9 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 13 19 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 16 21 1 0 0 0 0 17 20 2 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 28 31 2 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 M END " A benzazepine derivative and selective VASOPRESSIN V2 RECEPTOR antagonist that is used to treat euvolemic and hypervolemic HYPONATREMIA. It is also used in the treatment of rapidly progressing AUTOSOMAL DOMINANT POLYCYSTIC KIDNEY DISEASE to slow the rate of cyst development and renal insufficiency. t 18 6 2 0 1 2 3 NA 5 2 InChI=1S/C26H25ClN2O3/c1-16-6-3-4-7-20(16)25(31)28-19-10-11-21(17(2)14-19)26(32)29-13-5-8-24(30)22-15-18(27)9-12-23(22)29/h3-4,6-7,9-12,14-15,24,30H,5,8,13H2,1-2H3,(H,28,31) CC1=C(C=CC=C1)C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCCC(O)C2=CC(Cl)=CC=C12 26 3 GYHCTFXIZSNGJT-UHFFFAOYSA-N OFP 412 C11H28N2 188.358 3808 -9.62 -6.9 541-20-8 0 pentamethonium bromide " -INDIGO-08151712092D 13 12 0 0 0 0 0 0 0 0999 V2000 1.4298 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -1.5629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -1.5629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 M CHG 2 2 1 10 1 M END " f 0 11 0 0 0 0 6 NA 2 0 InChI=1S/C11H28N2/c1-12(2,3)10-8-7-9-11-13(4,5)6/h7-11H2,1-6H3/q+2 C[N+](C)(C)CCCCC[N+](C)(C)C 0 XUSPWDAHGXSTHS-UHFFFAOYSA-N 4960 5172 929881-05-0 alipogene tiparvovec -gene gene therapy product, contains the human lipoprotein lipase (LPL) gene variant LPLS447X in a vector comprised of a protein shell derived from adeno-associated virus serotype 1 (AAV1), the Cytomegalovirus (CMV) promoter, a woodchuck hepatitis virus posttranscriptional regulatory element and AAV2 derived inverted terminal repeats f NA 3092 C20H27N5O5S 449.53 1305 0.75 -3.64 25046-79-1 133.64 0 glisoxepide gli- " -INDIGO-08151712112D 31 33 0 0 0 0 0 0 0 0999 V2000 0.9335 -3.1362 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6480 -3.5498 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3470 -2.4218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5220 -2.4218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2190 -3.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3624 -3.1362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2190 -4.3748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4934 -3.1362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3624 -2.3112 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0789 -3.5498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4934 -4.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2099 -3.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0789 -1.8998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2099 -4.3748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2611 -1.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5928 -2.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9243 -4.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0063 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4178 -2.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9243 -5.6113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7474 -1.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9337 -1.8998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6388 -6.0248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6388 -6.8498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9243 -7.2613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3532 -7.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0063 -6.7577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6214 -8.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6900 -7.2613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4526 -8.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9357 -8.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 11 14 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 M END " oral sulfonylurea hypoglycemic agent which stimulates insulin secretion; minor descriptor (75-85); on-line & Index Medicus search SULFONYLUREA COMPOUNDS (75-85); RN given refers to parent cpd f 9 9 2 0 0 2 6 NA 10 3 InChI=1S/C20H27N5O5S/c1-15-14-18(23-30-15)19(26)21-11-10-16-6-8-17(9-7-16)31(28,29)24-20(27)22-25-12-4-2-3-5-13-25/h6-9,14H,2-5,10-13H2,1H3,(H,21,26)(H2,22,24,27) CC1=CC(=NO1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1 23 ZKUDBRCEOBOWLF-UHFFFAOYSA-N 3094 C27H30O6 450.531 2456 5.94 -5.83 64506-49-6 82.06 1 sofalcone " -INDIGO-08151712112D 33 34 0 0 0 0 0 0 0 0999 V2000 2.1413 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8558 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5703 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8558 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2847 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5703 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8558 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5703 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2847 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1475 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7157 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1475 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7157 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5744 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0033 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7177 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4322 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7177 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 4 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 2 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 M END " f 12 7 8 0 0 2 12 NA 6 1 InChI=1S/C27H30O6/c1-19(2)13-15-31-22-8-5-21(6-9-22)7-12-25(28)24-11-10-23(32-16-14-20(3)4)17-26(24)33-18-27(29)30/h5-14,17H,15-16,18H2,1-4H3,(H,29,30) CC(C)=CCOC1=CC=C(C=CC(=O)C2=C(OCC(O)=O)C=C(OCC=C(C)C)C=C2)C=C1 17 GFWRVVCDTLRWPK-UHFFFAOYSA-N 3095 C24H34O4S2 450.65 3844 3.48 -4.53 2205-73-4 71.44 0 tiomesterone -sterone " -INDIGO-08151712112D 33 36 0 0 0 0 0 0 0 0999 V2000 1.4268 -4.4688 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -4.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -4.0553 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8557 -4.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -3.2303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -3.2242 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0021 -4.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -2.8086 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4248 -2.8086 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7144 -4.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -3.2242 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0021 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -1.9775 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8496 -2.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 -4.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -1.5578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 -2.8086 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7124 -1.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -1.5619 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8496 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1392 -4.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 -1.9836 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1392 -3.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8516 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8537 -4.4688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -1.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8557 -1.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -0.7472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -2.3992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -3.6336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -3.6336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 1 1 6 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 9 6 1 0 0 0 0 6 31 1 1 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 32 1 6 0 0 0 13 9 1 0 0 0 0 9 14 1 0 0 0 0 9 33 1 6 0 0 0 11 10 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 1 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 1 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 17 23 1 6 0 0 0 17 24 1 0 0 0 0 20 21 1 0 0 0 0 20 25 1 6 0 0 0 20 26 1 1 0 0 0 22 24 1 0 0 0 0 22 27 2 0 0 0 0 23 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 M END " f 0 19 5 0 0 3 4 NA 4 1 InChI=1S/C24H34O4S2/c1-13(25)29-19-11-15-10-16(27)12-20(30-14(2)26)24(15,5)18-6-8-22(3)17(21(18)19)7-9-23(22,4)28/h10,17-21,28H,6-9,11-12H2,1-5H3/t17-,18-,19+,20-,21-,22-,23-,24-/m0/s1 CC(=O)S[C@@H]1CC2=CC(=O)C[C@H](SC(C)=O)[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@H]12 23 YUOZKOLALXNELS-SQVYRKCQSA-N 3096 C31H46O2 450.707 2843 11.69 -6.88 84-80-0 34.14 1 phytomenadione 41 " -INDIGO-08151712112D 33 34 0 0 1 0 0 0 0 0999 V2000 10.7171 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.2894 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 -0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.1473 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4341 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2920 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2920 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2920 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4341 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 1 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 1 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 31 32 1 0 0 0 0 21 32 1 0 0 0 0 32 33 2 0 0 0 0 M END " A lipid cofactor that is required for normal blood clotting. Several forms of vitamin K have been identified: VITAMIN K 1 (phytomenadione) derived from plants, VITAMIN K 2 (menaquinone) from bacteria, and synthetic naphthoquinone provitamins, VITAMIN K 3 (menadione). Vitamin K 3 provitamins, after being alkylated in vivo, exhibit the antifibrinolytic activity of vitamin K. Green leafy vegetables, liver, cheese, butter, and egg yolk are good sources of vitamin K. f 6 19 6 0 0 2 14 NA 2 0 InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1 CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1=C(C)C(=O)C2=CC=CC=C2C1=O 14 34 MBWXNTAXLNYFJB-NKFFZRIASA-N OFP 3662 C42H66O14 794.976 1761 1.73 -4.12 30685-43-9 192.06 2 metildigoxin " -INDIGO-08151712112D 62 69 0 0 0 0 0 0 0 0999 V2000 5.9367 -5.5785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9367 -4.7535 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9367 -3.9203 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2243 -5.1690 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3615 -4.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9367 -3.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6491 -3.5047 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2243 -3.5047 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5119 -4.7535 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2243 -6.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3615 -3.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9460 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2243 -2.6797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5119 -3.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7975 -5.1690 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5119 -6.4157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2929 -2.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6297 -2.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7975 -4.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7975 -6.0002 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0850 -4.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5591 -1.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3902 -1.4105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0850 -6.4157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3726 -5.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0862 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3726 -6.0002 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6582 -6.4117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9437 -6.0002 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2313 -6.4117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9437 -5.1752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4852 -6.0002 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2313 -4.7617 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1996 -6.4117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4852 -5.1752 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2313 -3.9367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1996 -4.7617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9141 -5.1752 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6285 -4.7617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9141 -6.0002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3430 -5.1752 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6285 -6.4117 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0574 -4.7617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3430 -6.0002 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6285 -7.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0574 -6.4117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7719 -6.0002 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4864 -6.4117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7719 -5.1752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2028 -6.0002 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4864 -4.7617 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9173 -6.4117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2028 -5.1752 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4864 -3.9367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9173 -4.7617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6318 -5.1752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2243 -4.3440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5119 -5.5785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7975 -6.8252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9437 -6.8252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1996 -5.5867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7719 -6.8252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 1 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 9 4 1 0 0 0 0 4 10 1 0 0 0 0 4 57 1 1 0 0 0 5 11 1 0 0 0 0 7 11 1 1 0 0 0 7 12 1 0 0 0 0 8 13 1 1 0 0 0 8 14 1 0 0 0 0 9 14 1 0 0 0 0 15 9 1 0 0 0 0 9 58 1 6 0 0 0 10 16 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 15 19 1 1 0 0 0 20 15 1 0 0 0 0 15 21 1 0 0 0 0 20 16 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 20 24 1 0 0 0 0 20 59 1 1 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 22 26 2 0 0 0 0 27 24 1 0 0 0 0 27 25 1 0 0 0 0 27 28 1 1 0 0 0 29 28 1 1 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 60 1 6 0 0 0 32 30 1 0 0 0 0 33 31 1 0 0 0 0 32 34 1 6 0 0 0 35 32 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 1 0 0 0 35 37 1 6 0 0 0 38 37 1 6 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 61 1 1 0 0 0 41 39 1 0 0 0 0 42 40 1 0 0 0 0 41 43 1 1 0 0 0 44 41 1 0 0 0 0 44 42 1 0 0 0 0 42 45 1 6 0 0 0 44 46 1 1 0 0 0 47 46 1 1 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 47 62 1 6 0 0 0 50 48 1 0 0 0 0 51 49 1 0 0 0 0 50 52 1 6 0 0 0 53 50 1 0 0 0 0 53 51 1 0 0 0 0 51 54 1 1 0 0 0 53 55 1 6 0 0 0 55 56 1 0 0 0 0 M END " A semisynthetic digitalis glycoside with the general properties of DIGOXIN but more rapid onset of action. Its cardiotonic action is prolonged by its demethylation to DIGOXIN in the liver. It has been used in the treatment of congestive heart failure (HEART FAILURE). f 0 39 3 0 0 1 8 NA 14 5 InChI=1S/C42H66O14/c1-20-37(49-6)29(43)16-35(51-20)55-39-22(3)53-36(18-31(39)45)56-38-21(2)52-34(17-30(38)44)54-25-9-11-40(4)24(14-25)7-8-27-28(40)15-32(46)41(5)26(10-12-42(27,41)48)23-13-33(47)50-19-23/h13,20-22,24-32,34-39,43-46,48H,7-12,14-19H2,1-6H3/t20-,21-,22-,24-,25+,26-,27-,28+,29+,30+,31+,32-,34+,35+,36+,37-,38-,39-,40+,41+,42+/m1/s1 CO[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@H](CC[C@]65O)C5=CC(=O)OC5)C4)O[C@@H]3C)O[C@@H]2C)O[C@@H]1C 37 IYJMSDVSVHDVGT-PEQKVOOWSA-N 3101 C6H8N6O18 452.154 3330 1.11 -3.81 15825-70-4 330.3 1 mannite hexanitrate -nit- " -INDIGO-08151712112D 30 29 0 0 1 0 0 0 0 0999 V2000 4.2355 4.0954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2355 3.2704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5211 2.8579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 2.8579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6645 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3789 2.8579 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3789 2.0329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6645 1.6204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6645 0.7954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 2.0329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0934 3.2704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0934 4.0954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3789 4.5079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6645 4.0954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3789 5.3329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8079 2.8579 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8079 2.0329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5224 1.6204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2368 2.0329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5224 0.7954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5224 3.2704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2368 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9513 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6658 2.8579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3802 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6658 2.0329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5224 4.0954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2368 4.5079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2368 5.3329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9513 4.0954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 6 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 6 11 1 0 0 0 0 11 12 1 1 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 11 16 1 0 0 0 0 16 17 1 1 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 16 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 21 27 1 6 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 M CHG 8 1 -1 2 1 8 1 9 -1 13 1 14 -1 18 1 19 -1 M CHG 4 24 1 25 -1 28 1 29 -1 M END " f 0 6 0 0 0 0 17 NA 24 0 InChI=1S/C6H8N6O18/c13-7(14)25-1-3(27-9(17)18)5(29-11(21)22)6(30-12(23)24)4(28-10(19)20)2-26-8(15)16/h3-6H,1-2H2/t3-,4-,5-,6-/m1/s1 [O-][N+](=O)OC[C@@H](O[N+]([O-])=O)[C@@H](O[N+]([O-])=O)[C@H](O[N+]([O-])=O)[C@@H](CO[N+]([O-])=O)O[N+]([O-])=O 12 DGMJZELBSFOPHH-KVTDHHQDSA-N 3097 C23H25N5O5 451.483 954 3.58 -2.76 74191-85-8 112.27 0 doxazosin 132 -azosin " -INDIGO-08151712112D 34 38 0 0 0 0 0 0 0 0999 V2000 -1.7840 -5.2805 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7840 -4.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4960 -4.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0721 -4.0407 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4960 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2100 -4.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0721 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7840 -2.7947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2100 -2.7947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9220 -4.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -2.7968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9220 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6360 -4.4519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6360 -2.7968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3501 -4.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3501 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7840 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7840 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4981 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2100 -1.5569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4981 -2.8029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9220 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2100 -3.2182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9220 -2.8029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6360 -1.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6360 -3.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3480 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3480 -2.8029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4981 -1.1473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 18 21 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 24 22 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 29 31 1 0 0 0 0 30 32 2 0 0 0 0 31 33 2 0 0 0 0 32 33 1 0 0 0 0 24 34 1 0 0 0 0 M END " A prazosin-related compound that is a selective alpha-1-adrenergic blocker. t 14 8 1 0 0 1 4 NA 10 1 InChI=1S/C23H25N5O5/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26) COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=C(O1)C=CC=C2 27 71 RUZYUOTYCVRMRZ-UHFFFAOYSA-N OFP 3098 C18H37N5O8 451.521 855 -3.41 -1.13 34493-98-6 247.94 2 dibekacin -kacin " -INDIGO-08151712112D 33 35 0 0 0 0 0 0 0 0999 V2000 1.0686 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -1.9734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9079 -2.0410 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3582 -1.5620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3542 -2.7984 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9079 -2.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6203 -1.6295 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3582 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0747 -1.9734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0686 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6203 -3.2795 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6203 -0.8045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3368 -2.0410 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7892 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0747 -2.7984 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6203 -4.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3368 -2.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0512 -1.6295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6224 -2.0451 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7892 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3348 -4.5159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0512 -3.2795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6224 -2.8701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3368 -1.6356 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3368 -3.2836 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3368 -0.8106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0533 -2.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3368 -4.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0533 -2.8701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0512 -4.5200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9079 -1.2180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9079 -2.4586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 6 0 0 0 2 1 1 1 0 0 0 4 2 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 7 3 1 0 0 0 0 3 32 1 1 0 0 0 4 8 1 6 0 0 0 9 4 1 0 0 0 0 5 10 1 6 0 0 0 5 11 1 0 0 0 0 12 6 1 0 0 0 0 7 13 1 6 0 0 0 14 7 1 0 0 0 0 9 15 1 1 0 0 0 16 9 1 0 0 0 0 16 11 1 0 0 0 0 12 17 1 1 0 0 0 18 12 1 0 0 0 0 18 14 1 0 0 0 0 14 19 1 1 0 0 0 20 15 1 1 0 0 0 16 21 1 6 0 0 0 17 22 1 0 0 0 0 18 23 1 6 0 0 0 20 24 1 0 0 0 0 25 20 1 0 0 0 0 20 33 1 6 0 0 0 26 24 1 0 0 0 0 25 27 1 1 0 0 0 25 28 1 0 0 0 0 26 29 1 6 0 0 0 26 30 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 M END " Analog of KANAMYCIN with antitubercular as well as broad-spectrum antimicrobial properties. f 0 18 0 0 0 0 6 NA 13 9 InChI=1S/C18H37N5O8/c19-4-6-1-2-7(20)17(28-6)30-15-8(21)3-9(22)16(14(15)27)31-18-13(26)11(23)12(25)10(5-24)29-18/h6-18,24-27H,1-5,19-23H2/t6-,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1 NC[C@@H]1CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)O1 12 JJCQSGDBDPYCEO-XVZSLQNASA-N 3099 C23H28F3N3OS 451.55 1382 4.88 -4.49 3833-99-6 29.95 0 homofenazine " -INDIGO-08151712112D 31 34 0 0 0 0 0 0 0 0999 V2000 6.6834 6.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2187 5.5934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3960 5.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9313 4.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3438 4.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0423 3.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2540 3.2478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.6500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 1.9520 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 0.5230 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5107 4.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1155 5.0963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 12 25 1 0 0 0 0 20 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 8 30 1 0 0 0 0 30 31 1 0 0 0 0 4 31 1 0 0 0 0 M END " f 12 11 0 0 3 0 7 NA 4 1 InChI=1S/C23H28F3N3OS/c24-23(25,26)18-7-8-22-20(17-18)29(19-5-1-2-6-21(19)31-22)12-4-11-27-9-3-10-28(14-13-27)15-16-30/h1-2,5-8,17,30H,3-4,9-16H2 OCCN1CCCN(CCCN2C3=CC=CC=C3SC3=CC=C(C=C23)C(F)(F)F)CC1 20 LOHNHQLZFYCAEQ-UHFFFAOYSA-N 3100 C26H37N5O2 451.615 460 4.17 -3.85 81409-90-7 71.68 0 cabergoline 7 -erg- " -INDIGO-08151712112D 35 38 0 0 0 0 0 0 0 0999 V2000 0.7079 -4.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4219 -4.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -4.4683 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1359 -4.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7181 -4.8836 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0061 -3.6376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4301 -4.4683 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7181 -5.7142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7181 -3.2223 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1421 -4.8836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4301 -3.6376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4301 -6.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7181 -2.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -5.7142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8561 -4.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4301 -6.9622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -1.9845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4321 -1.9845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8561 -6.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5681 -4.8836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8561 -6.9622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -1.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7099 -2.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5681 -5.7142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7181 -0.7488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7099 -0.7488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4239 -1.9845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4383 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1380 -2.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1523 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8520 -1.9845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5660 -2.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8520 -1.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4301 -5.2928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7181 -4.0591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 7 5 1 0 0 0 0 5 8 1 0 0 0 0 5 35 1 1 0 0 0 9 6 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 34 1 6 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 1 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 12 14 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 13 18 2 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 19 21 1 0 0 0 0 19 24 2 0 0 0 0 20 24 1 0 0 0 0 22 25 1 0 0 0 0 22 26 2 0 0 0 0 23 27 1 0 0 0 0 25 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 M END " An ergoline derivative and dopamine D2-agonist that inhibits PROLACTIN secretion. It is used in the management of HYPERPROLACTINEMIA, and to suppress lactation following childbirth for medical reasons. Cabergoline is also used in the management of PARKINSON DISEASE. f 8 14 4 0 0 2 8 NA 7 2 InChI=1S/C26H37N5O2/c1-5-11-30-17-19(25(32)31(26(33)27-6-2)13-8-12-29(3)4)14-21-20-9-7-10-22-24(20)18(16-28-22)15-23(21)30/h5,7,9-10,16,19,21,23,28H,1,6,8,11-15,17H2,2-4H3,(H,27,33)/t19-,21-,23-/m1/s1 CCNC(=O)N(CCCN(C)C)C(=O)[C@@H]1C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(CC=C)C1 24 7 KORNTPPJEAJQIU-KJXAQDMKSA-N OFP 4961 5173 109319-16-6 vonicog alfa -cog a purified recombinant von Willebrand factor (rVWF) expressed in Chinese Hamster Ovary (CHO) cells, acts to promote hemostasis by mediating platelet adhesion to damaged vascular sub-endothelial matrix and platelet aggregation and as a carrier protein for factor VIII, protecting it from rapid proteolysis f NA 3104 C27H36N2O4 452.595 2366 5.66 -5.19 135062-02-1 78.87 1 repaglinide 28 -gli- " -INDIGO-08151712112D 33 35 0 0 0 0 0 0 0 0999 V2000 -1.7953 -4.8701 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0788 -5.2816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7953 -4.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5098 -5.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3623 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0788 -3.6316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2222 -4.8701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5098 -6.1066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3623 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0788 -4.8619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3644 -4.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0788 -2.8066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9387 -5.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2222 -4.0451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2222 -6.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0788 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9387 -6.1066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9387 -3.6316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5098 -3.6316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0788 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7933 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9387 -2.8066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5098 -2.8066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7933 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5077 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2222 -2.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7933 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5077 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0788 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2222 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3644 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9366 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2222 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 6 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 2 0 0 0 0 9 16 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 17 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 2 0 0 0 0 22 26 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 24 28 2 0 0 0 0 25 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 2 0 0 0 0 M END " f 12 13 2 0 0 2 10 NA 6 2 InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1 CCOC1=C(C=CC(CC(=O)N[C@@H](CC(C)C)C2=C(C=CC=C2)N2CCCCC2)=C1)C(O)=O 19 12 FAEKWTJYAYMJKF-QHCPKHFHSA-N OFP 3105 C30H32N2O2 452.598 918 5.33 -5.49 915-30-0 53.33 1 diphenoxylate 49 -eridine " -INDIGO-08151712112D 34 37 0 0 0 0 0 0 0 0999 V2000 -1.6643 -2.5261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9499 -2.9396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6643 -1.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3787 -2.9396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6223 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2354 -2.5261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0932 -2.5261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3787 -3.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6223 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3347 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4790 -2.9396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8097 -2.9396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0932 -4.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3347 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0512 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1914 -2.5261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4790 -3.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8097 -3.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0512 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9079 -2.9396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1914 -4.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9079 -3.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9079 -5.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6223 -4.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1935 -5.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6223 -5.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6223 -5.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3388 -3.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4790 -5.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3388 -5.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0512 -4.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2436 -5.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0512 -5.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6643 -0.8762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 20 22 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 27 30 1 0 0 0 0 28 31 2 0 0 0 0 29 32 1 0 0 0 0 30 33 2 0 0 0 0 31 33 1 0 0 0 0 3 34 3 0 0 0 0 M END " A MEPERIDINE congener used as an antidiarrheal, usually in combination with ATROPINE. At high doses, it acts like morphine. Its unesterified metabolite difenoxin has similar properties and is used similarly. It has little or no analgesic activity. f 18 10 1 1 0 1 9 NA 4 0 InChI=1S/C30H32N2O2/c1-2-34-28(33)29(25-12-6-3-7-13-25)18-21-32(22-19-29)23-20-30(24-31,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17H,2,18-23H2,1H3 CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1 25 49 HYPPXZBJBPSRLK-UHFFFAOYSA-N OFP 3106 C28H38NO4 452.614 456 1.1 -6.94 29025-14-7 55.76 0 butropium -trop- " -INDIGO-08151712112D 33 36 0 0 0 0 0 0 0 0999 V2000 -0.7145 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2058 -3.5027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0135 -3.0871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7749 -4.6839 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2058 -2.1843 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6347 -4.6839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4894 -3.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1741 -2.6797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2315 -2.6797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9202 -3.7934 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2058 -4.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4913 -3.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8640 -1.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2231 -4.2048 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4913 -2.9684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5784 -2.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2231 -5.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9376 -3.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2990 -2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9376 -5.4434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9376 -2.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6541 -4.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0135 -2.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6541 -2.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3665 -3.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3665 -2.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 5 2 1 0 0 0 0 5 9 1 6 0 0 0 5 10 1 0 0 0 0 6 2 1 0 0 0 0 6 11 1 6 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 15 9 1 0 0 0 0 10 12 1 0 0 0 0 15 11 1 0 0 0 0 13 16 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 1 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 21 19 1 0 0 0 0 19 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 1 1 0 0 0 21 25 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 28 31 1 0 0 0 0 29 32 2 0 0 0 0 31 33 2 0 0 0 0 32 33 1 0 0 0 0 M CHG 1 2 1 M END " f 12 15 1 0 0 1 11 NA 5 1 InChI=1S/C28H38NO4/c1-3-4-16-32-25-14-10-21(11-15-25)19-29(2)23-12-13-24(29)18-26(17-23)33-28(31)27(20-30)22-8-6-5-7-9-22/h5-11,14-15,23-24,26-27,30H,3-4,12-13,16-20H2,1-2H3/q+1/t23-,24+,26-,27-,29?/m1/s1 CCCCOC1=CC=C(C[N+]2(C)[C@H]3CC[C@@H]2C[C@H](C3)OC(=O)[C@H](CO)C2=CC=CC=C2)C=C1 23 ALVDDLOWVXJXCD-JZDGNOGPSA-N 3107 C16H15N5O7S2 453.44 537 -0.17 -3.64 79350-37-1 184.51 1 cefixime 23 cef- " -INDIGO-08151712112D 32 34 0 0 0 0 0 0 0 0999 V2000 6.9448 -3.1689 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6593 -2.7564 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.3737 -3.1689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3737 -3.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6593 -4.4064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9448 -3.9939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1198 -3.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1198 -3.1689 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0882 -4.4064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0882 -5.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6593 -5.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5364 -4.5773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7313 -2.3720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3576 -3.4846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5364 -2.5856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7396 -2.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1562 -2.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3697 -1.4188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5260 -3.5960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8505 -0.7777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2999 -0.0858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0967 -0.2993 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1399 -1.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0042 0.6844 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3593 -2.4292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1458 -3.2261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7291 -3.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5156 -4.6064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9448 -5.6439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3737 -5.6439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7187 -4.8199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0990 -5.1897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 1 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 5 11 1 0 0 0 0 7 12 2 0 0 0 0 1 13 1 6 0 0 0 8 14 1 6 0 0 0 8 15 1 1 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 18 23 2 0 0 0 0 21 24 1 0 0 0 0 17 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 11 29 2 0 0 0 0 11 30 1 0 0 0 0 28 31 2 0 0 0 0 28 32 1 0 0 0 0 M END " A third-generation cephalosporin antibiotic that is stable to hydrolysis by beta-lactamases. f 3 4 9 0 0 5 8 NA 12 4 InChI=1S/C16H15N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h2,5,10,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27)/b20-9-/t10-,14-/m1/s1 NC1=NC(=CS1)C(=N\OCC(O)=O)\C(=O)N[C@H]1[C@H]2SCC(C=C)=C(N2C1=O)C(O)=O 21 15 OKBVVJOGVLARMR-QSWIMTSFSA-N OFP 3109 C19H17ClFN3O5S 453.87 1183 2.7 -3.92 5250-39-5 112.74 0 floxacillin -cillin " -INDIGO-08151712112D 31 34 0 0 0 0 0 0 0 0999 V2000 12.1530 -6.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8675 -6.1990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1530 -7.4355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4386 -6.1990 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0240 -6.1990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4386 -5.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0240 -5.3740 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1990 -6.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7303 -4.9605 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.1990 -5.3740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6155 -6.7825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4845 -4.9605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7783 -5.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7783 -6.2113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0638 -4.9748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8263 -4.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3821 -5.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9952 -4.2030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3821 -6.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7290 -4.9748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0240 -4.5490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8511 -4.6595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2355 -5.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3165 -3.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1363 -3.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6264 -2.7506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2968 -1.9943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4770 -1.9017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9868 -2.5653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1671 -2.4727 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.4659 -4.1705 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 1 1 6 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 7 5 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 9 1 0 0 0 0 10 7 1 0 0 0 0 7 21 1 6 0 0 0 10 8 1 0 0 0 0 8 11 2 0 0 0 0 10 12 1 1 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 20 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 16 24 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 24 25 1 0 0 0 0 24 29 2 0 0 0 0 29 30 1 0 0 0 0 25 31 1 0 0 0 0 M END " Antibiotic analog of CLOXACILLIN. f 9 7 3 0 2 3 3 NA 8 2 InChI=1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1 CC1=C(C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)C(=NO1)C1=C(Cl)C=CC=C1F 23 UIOFUWFRIANQPC-JKIFEVAISA-N 3110 C20H22N8O5 454.447 1751 -0.03 -3.42 59-05-2 210.54 1 methotrexate 67 -trexate " -INDIGO-08151712112D 33 35 0 0 0 0 0 0 0 0999 V2000 -4.6402 -2.3815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6402 -3.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9282 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3522 -3.6213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9282 -4.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2162 -3.2060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3522 -4.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2162 -4.8673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6402 -4.8673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5042 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0662 -4.8653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5042 -4.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7902 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0762 -3.6213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0762 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3621 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3621 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3539 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3539 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7820 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4961 -2.3856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7820 -1.1478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2101 -1.9723 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9241 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2101 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6382 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9241 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4961 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3522 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0662 -1.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3522 -3.2101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 25 23 1 6 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 2 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 M END " An antineoplastic antimetabolite with immunosuppressant properties. It is an inhibitor of TETRAHYDROFOLATE DEHYDROGENASE and prevents the formation of tetrahydrofolate, necessary for synthesis of thymidylate, an essential component of DNA. f 12 5 3 0 0 3 9 NA 13 5 InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1 CN(CC1=CN=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O 21 41 FBOZXECLQNJBKD-ZDUSSCGKSA-N OFP 3111 C17H34N4O10 454.477 3526 -5.02 -0.71 25546-65-0 262.38 2 ribostamycin -mycin " -INDIGO-08151712112D 33 35 0 0 0 0 0 0 0 0999 V2000 -0.5879 -4.9199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4936 -5.5364 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3027 -5.3316 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2085 -5.1247 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4936 -6.3618 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9581 -4.8277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5710 -6.1037 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2085 -3.6254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -5.5364 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2212 -6.7735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2085 -6.7735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6402 -5.3316 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0979 -6.7797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4026 -6.1037 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9233 -3.2137 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6381 -5.1247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -6.3618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2085 -7.5990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3550 -4.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8880 -6.7715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -2.3882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6361 -3.6254 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0698 -5.3316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6361 -1.9745 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6361 -4.4508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3530 -3.2137 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6361 -1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3530 -2.3882 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0678 -3.6254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3509 -0.7374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0678 -1.9745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4936 -4.7110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2085 -2.7999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 4 1 0 0 0 0 5 2 1 0 0 0 0 2 32 1 6 0 0 0 3 1 1 1 0 0 0 3 6 1 0 0 0 0 7 3 1 0 0 0 0 4 8 1 6 0 0 0 4 9 1 0 0 0 0 5 10 1 6 0 0 0 11 5 1 0 0 0 0 12 6 1 0 0 0 0 7 13 1 6 0 0 0 14 7 1 0 0 0 0 15 8 1 1 0 0 0 9 16 1 1 0 0 0 9 17 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 1 0 0 0 14 12 1 0 0 0 0 12 19 1 1 0 0 0 14 20 1 6 0 0 0 15 21 1 0 0 0 0 22 15 1 0 0 0 0 15 33 1 6 0 0 0 19 23 1 0 0 0 0 24 21 1 0 0 0 0 22 25 1 1 0 0 0 26 22 1 0 0 0 0 24 27 1 6 0 0 0 28 24 1 0 0 0 0 28 26 1 0 0 0 0 26 29 1 6 0 0 0 27 30 1 0 0 0 0 28 31 1 1 0 0 0 M END " A broad-spectrum antimicrobial isolated from Streptomyces ribosifidicus. f 0 17 0 0 0 0 6 NA 14 10 InChI=1S/C17H34N4O10/c18-2-6-10(24)12(26)8(21)16(28-6)30-14-5(20)1-4(19)9(23)15(14)31-17-13(27)11(25)7(3-22)29-17/h4-17,22-27H,1-3,18-21H2/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17+/m1/s1 NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O 12 NSKGQURZWSPSBC-VVPCINPTSA-N 3112 C23H22N2O6S 454.5 507 3.17 -4.4 27025-49-6 113.01 0 carfecillin -cillin " -INDIGO-08151712112D 33 36 0 0 0 0 0 0 0 0999 V2000 3.6194 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3338 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6194 -5.6870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9049 -4.4484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4903 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9049 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4903 -3.6234 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6653 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1966 -3.2120 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6653 -3.6234 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0819 -5.0319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0491 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7636 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4780 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7636 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1925 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4780 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1925 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9070 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1945 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7656 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9070 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1945 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7656 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6214 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9070 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4780 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3359 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6214 -6.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3359 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4903 -2.7985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1184 -2.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7299 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 1 1 6 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 7 5 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 9 1 0 0 0 0 10 7 1 0 0 0 0 7 31 1 6 0 0 0 10 8 1 0 0 0 0 8 11 2 0 0 0 0 10 12 1 1 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 27 2 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 26 29 2 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 M END " The phenyl ester of CARBENICILLIN that, upon oral administration, is broken down in the intestinal mucosa to the active antibacterial. It is used for urinary tract infections. f 12 7 4 0 0 4 7 NA 8 2 InChI=1S/C23H22N2O6S/c1-23(2)17(21(28)29)25-19(27)16(20(25)32-23)24-18(26)15(13-9-5-3-6-10-13)22(30)31-14-11-7-4-8-12-14/h3-12,15-17,20H,1-2H3,(H,24,26)(H,28,29)/t15?,16-,17+,20-/m1/s1 CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)OC3=CC=CC=C3)C3=CC=CC=C3)C(=O)N2[C@H]1C(O)=O 26 NZDASSHFKWDBBU-KVMCETHSSA-N OFM 3113 C14H14N8O4S3 454.5 530 -0.64 -2.97 25953-19-9 156.09 1 cefazolin 43 cef- " -INDIGO-08151712112D 30 33 0 0 0 0 0 0 0 0999 V2000 0.3091 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4053 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0236 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3091 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4053 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0236 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4053 -1.5620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2303 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7380 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0236 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2303 -1.5620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3091 -1.1485 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8138 -2.9684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4525 -2.3870 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9448 -1.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1670 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6613 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4044 -3.5703 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8487 -2.2928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6613 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3758 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2356 -3.5703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5038 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3758 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7105 -4.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6419 -3.5703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0288 -2.2928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4731 -3.5703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7105 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4053 -0.7370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 7 5 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 11 7 1 0 0 0 0 7 12 1 0 0 0 0 7 30 1 6 0 0 0 11 8 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 1 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 M END " A semisynthetic cephalosporin analog with broad-spectrum antibiotic action due to inhibition of bacterial cell wall synthesis. It attains high serum levels and is excreted quickly via the urine. f 3 6 5 0 0 3 7 NA 12 2 InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/t9-,12-/m1/s1 CC1=NN=C(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)CN2C=NN=N2)C3=O)C(O)=O)S1 23 34 MLYYVTUWGNIJIB-BXKDBHETSA-N OFP 3114 C27H38N2O4 454.611 2815 4.27 -5.06 52-53-9 63.95 0 verapamil 195 -pamil " -INDIGO-08151712112D 33 34 0 0 0 0 0 0 0 0999 V2000 1.0125 -2.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2983 -2.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2118 -1.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0125 -1.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7268 -2.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4160 -2.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9261 -1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2118 -0.7367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0423 -0.6035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4410 -2.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7268 -3.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1302 -2.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1553 -2.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4410 -3.9028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8444 -2.2532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8695 -2.2532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1553 -3.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5587 -2.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8444 -1.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5838 -2.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8695 -3.9028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2729 -2.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5838 -3.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9872 -2.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9872 -3.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7034 -2.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7034 -3.9028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4156 -2.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7034 -4.7275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4156 -3.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9892 -5.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1319 -3.9028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8462 -3.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 3 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 M END " A calcium channel blocker that is a class IV anti-arrhythmia agent. t 12 14 0 1 0 0 13 NA 6 0 InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1 13 119 SGTNSNPWRIOYBX-UHFFFAOYSA-N OFP 3116 C18H15ClN2O6S2 454.9 3548 3.59 -4.4 210421-74-2 107.73 0 sitaxentan -entan " -INDIGO-08151712112D 29 32 0 0 0 0 0 0 0 0999 V2000 -0.7615 -3.1157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7615 -3.9407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -2.7043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4760 -2.7043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -4.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7134 -1.9325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1577 -3.2099 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -3.9407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -5.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9990 -1.5190 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5446 -1.9325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8127 -2.7043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3818 -4.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7615 -5.5907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -5.5907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2764 -1.9202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5875 -0.8066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4125 -0.8066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3818 -5.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0983 -3.9407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4360 -1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8107 -5.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8107 -4.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0911 -2.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0911 -2.8373 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7728 -1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5353 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5630 -1.7503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 10 17 2 0 0 0 0 10 18 2 0 0 0 0 11 12 2 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 15 19 1 0 0 0 0 16 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 M END " endothelin A receptor antagonist f 13 4 1 0 1 1 5 NA 8 1 InChI=1S/C18H15ClN2O6S2/c1-9-5-13-14(26-8-25-13)7-11(9)6-12(22)17-15(3-4-28-17)29(23,24)21-18-16(19)10(2)20-27-18/h3-5,7,21H,6,8H2,1-2H3 CC1=NOC(NS(=O)(=O)C2=C(SC=C2)C(=O)CC2=CC3=C(OCO3)C=C2C)=C1Cl 24 PHWXUGHIIBDVKD-UHFFFAOYSA-N 3117 C24H20Cl2N2OS 455.4 1166 6.72 -6.17 72479-26-6 27.05 1 fenticonazole -conazole " -INDIGO-08151712112D 31 34 0 0 0 0 0 0 0 0999 V2000 -4.2723 -4.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9868 -4.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9868 -5.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2723 -6.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5579 -5.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5579 -4.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8434 -6.1580 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1289 -5.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4144 -6.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7000 -5.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6999 -4.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4144 -4.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1289 -4.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0145 -4.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7290 -4.9205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4435 -4.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1579 -4.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4435 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1579 -3.2705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1579 -2.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4434 -2.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7290 -2.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7290 -3.2705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0145 -3.6830 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4434 -1.2080 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1579 -5.7455 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4905 -6.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7454 -7.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5705 -7.0150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8254 -6.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1579 -4.0955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 16 15 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 23 24 1 0 0 0 0 21 25 1 0 0 0 0 17 26 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 26 27 1 0 0 0 0 26 30 1 0 0 0 0 16 31 1 0 0 0 0 M END " t 21 3 0 0 2 0 8 NA 3 0 InChI=1S/C24H20Cl2N2OS/c25-19-8-11-22(23(26)14-19)24(15-28-13-12-27-17-28)29-16-18-6-9-21(10-7-18)30-20-4-2-1-3-5-20/h1-14,17,24H,15-16H2 ClC1=CC=C(C(CN2C=CN=C2)OCC2=CC=C(SC3=CC=CC=C3)C=C2)C(Cl)=C1 23 ZCJYUTQZBAIHBS-UHFFFAOYSA-N 3137 C26H34FNO5 459.558 577 3.56 -5.04 145599-86-6 99.88 0 cerivastatin -vastatin " -INDIGO-08151712112D 33 34 0 0 0 0 0 0 0 0999 V2000 -0.7145 -4.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.2970 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 -3.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -4.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.1220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -2.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -5.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.8834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.2970 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1454 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -5.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -5.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.1220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -2.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -4.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5805 -1.1362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -3.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -1.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -3.8834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -5.1220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.4084 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 6 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 13 7 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 15 2 0 0 0 0 13 20 1 0 0 0 0 13 21 1 6 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 17 25 2 0 0 0 0 20 26 1 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 23 29 1 0 0 0 0 24 30 2 0 0 0 0 25 30 1 0 0 0 0 26 31 1 0 0 0 0 26 32 2 0 0 0 0 30 33 1 0 0 0 0 M END " Cerivastatin is a competitive inhibitor of HMG-CoA reductase, which is responsible for the conversion of 3-hydroxy-3-methyl-glutaryl-coenzyme A (HMG-CoA) to mevalonate, a precursor of sterols, including cholesterol. The inhibition of cholesterol biosynthesis by cerivastatin reduces the level of cholesterol in hepatic cells, which stimulates the synthesis of LDL receptors, thereby increasing the uptake of cellular LDL particles. The end result of these biochemical processes is a reduction of the plasma cholesterol concentration. f 11 12 3 0 1 1 11 NA 6 3 InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1 COCC1=C(C2=CC=C(F)C=C2)C(\C=C\[C@@H](O)C[C@@H](O)CC(O)=O)=C(N=C1C(C)C)C(C)C 14 SEERZIQQUAZTOL-ANMDKAQQSA-N OFM 3119 C16H17N5O7S2 455.46 546 0.33 -3.49 63527-52-6 173.51 1 cefotaxime 12 cef- " -INDIGO-08151712112D 32 34 0 0 0 0 0 0 0 0999 V2000 5.4178 -2.8515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2428 -2.8515 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0678 -2.8515 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0678 -2.0265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2428 -2.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6584 -1.4421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0678 -3.6765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2428 -3.6765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7829 -3.2640 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.4978 -2.8515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4978 -2.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7829 -1.6140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1670 -1.6140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7829 -0.7890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8797 -2.0265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7051 -3.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9923 -2.8515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7051 -4.0869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9923 -2.0265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2774 -3.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4798 -3.0510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0285 -3.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5464 -4.3869 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2774 -4.0869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2035 -3.7431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7051 -1.6140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7051 -0.7890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5923 -1.6140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3051 -2.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5923 -0.7890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4973 -0.3765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0684 -0.3765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 3 7 1 1 0 0 0 2 8 1 1 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 1 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 20 24 2 0 0 0 0 22 25 1 0 0 0 0 19 26 1 0 0 0 0 26 27 1 0 0 0 0 15 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 14 31 2 0 0 0 0 14 32 1 0 0 0 0 M END " Semisynthetic broad-spectrum cephalosporin. f 3 6 7 0 0 5 8 NA 12 3 InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9-/t10-,14-/m1/s1 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(COC(C)=O)=C(N2C1=O)C(O)=O)C1=CSC(N)=N1 21 5 GPRBEKHLDVQUJE-QSWIMTSFSA-N OFP 3120 C26H33NO6 455.551 1532 5.93 -5.31 103890-78-4 90.93 1 lacidipine -dipine " -INDIGO-08151712112D 33 34 0 0 0 0 0 0 0 0999 V2000 -1.7089 -0.3536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4234 -0.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4234 -1.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7089 -2.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9945 -1.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9945 -0.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7089 -3.4275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4234 -3.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4234 -4.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7089 -5.0776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9945 -4.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9945 -3.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2800 -0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1379 -0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2800 -2.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1379 -2.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1379 -2.8286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8523 -1.5911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5668 -2.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2813 -1.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4345 -1.5911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2800 -2.8286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1490 -2.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8634 -1.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2800 -3.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4345 -3.8401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1490 -3.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8634 -3.8401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1490 -2.6026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5779 -3.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2924 -3.8401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5779 -2.6026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2924 -3.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 6 13 1 0 0 0 0 2 14 1 0 0 0 0 5 15 1 0 0 0 0 3 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 15 21 1 0 0 0 0 15 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 12 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 M END " f 6 11 9 0 0 3 11 NA 7 1 InChI=1S/C26H33NO6/c1-8-31-24(29)21-16(3)27-17(4)22(25(30)32-9-2)23(21)19-13-11-10-12-18(19)14-15-20(28)33-26(5,6)7/h10-15,23,27H,8-9H2,1-7H3/b15-14+ CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(\C=C\C(=O)OC(C)(C)C)C=CC=C1)C(=O)OCC 19 GKQPCPXONLDCMU-CCEZHUSRSA-N 3122 C21H23Cl2NO6 456.32 674 5.53 -5.23 167221-71-8 90.93 1 clevidipine 4 -dipine " -INDIGO-08151712112D 30 31 0 0 0 0 0 0 0 0999 V2000 -0.7022 -4.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0123 -3.6194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7022 -4.8558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1515 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7267 -4.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1515 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8680 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4412 -3.6194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8680 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4371 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8680 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5804 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1556 -4.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8680 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5804 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7247 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4371 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8701 -3.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1556 -4.8558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5825 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1536 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2949 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7247 -3.2120 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0082 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7247 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5866 -4.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3031 -1.1362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7063 -2.3870 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0082 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3010 -3.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 6 4 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 12 15 1 0 0 0 0 13 18 1 0 0 0 0 13 19 2 0 0 0 0 14 20 1 0 0 0 0 14 21 2 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 17 25 2 0 0 0 0 18 26 1 0 0 0 0 20 27 1 0 0 0 0 24 28 1 0 0 0 0 24 29 2 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 M END " a calcium channel blocker and antihypertensive agent t 6 8 7 0 2 3 10 NA 7 1 InChI=1S/C21H23Cl2NO6/c1-5-7-15(25)29-10-30-21(27)17-12(3)24-11(2)16(20(26)28-4)18(17)13-8-6-9-14(22)19(13)23/h6,8-9,18,24H,5,7,10H2,1-4H3 CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC 18 2 KPBZROQVTHLCDU-UHFFFAOYSA-N OFP 3123 C17H21N4O9P 456.348 2374 -2.6 -2.83 130-40-5 201.58 2 riboflavin phosphate 28 " -INDIGO-08151712112D 31 33 0 0 1 0 0 0 0 0999 V2000 -4.6556 -3.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9411 -3.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2266 -3.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5122 -3.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5122 -2.4883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2266 -2.0758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9411 -2.4883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6556 -2.0758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7977 -2.0758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7977 -1.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0832 -0.8383 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3688 -1.2508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0832 -0.0133 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7977 0.3992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3688 0.3992 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0832 -2.4883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3688 -2.0758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3457 -2.4883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0602 -2.0758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3457 -3.3133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3688 -3.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3688 -4.5508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0832 -3.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7977 -3.7258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3688 1.2242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3457 -0.0133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0602 0.3992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7747 0.8117 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.4891 1.2242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1872 0.0972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3622 1.5262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 1 0 0 0 11 13 1 0 0 0 0 13 14 1 6 0 0 0 13 15 1 0 0 0 0 9 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 16 23 1 0 0 0 0 23 24 2 0 0 0 0 4 24 1 0 0 0 0 15 25 1 6 0 0 0 15 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 M END " A coenzyme for a number of oxidative enzymes including NADH DEHYDROGENASE. It is the principal form in which RIBOFLAVIN is found in cells and tissues. f 6 7 4 0 0 4 7 NA 13 6 InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1 CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)C1=NC(=O)NC(=O)C1=N2 20 21 FVTCRASFADXXNN-SCRDCRAPSA-N OFP 3143 C21H30Cl2N2O5 461.38 834 4.39 -4.92 119817-90-2 95.94 0 dexloxiglumide -glumide " -INDIGO-08151712112D 30 30 0 0 0 0 0 0 0 0999 V2000 0.0000 -3.2120 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -3.2120 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -4.8620 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 1 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 22 27 2 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 27 30 1 0 0 0 0 M END " a CCK receptor antagonist; structure given in first source f 6 12 3 0 2 3 14 NA 7 2 InChI=1S/C21H30Cl2N2O5/c1-3-4-5-11-25(12-6-13-30-2)21(29)18(9-10-19(26)27)24-20(28)15-7-8-16(22)17(23)14-15/h7-8,14,18H,3-6,9-13H2,1-2H3,(H,24,28)(H,26,27)/t18-/m1/s1 CCCCCN(CCCOC)C(=O)[C@@H](CCC(O)=O)NC(=O)C1=CC(Cl)=C(Cl)C=C1 11 QNQZBKQEIFTHFZ-GOSISDBHSA-N 3124 C22H28N6O3S 456.57 799 3.03 -3.73 136817-59-9 110.43 0 delavirdine 2 -vir- " -INDIGO-08151712112D 32 35 0 0 0 0 0 0 0 0999 V2000 3.9305 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3594 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6470 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -4.0370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6470 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7892 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7892 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6429 -2.7984 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.3594 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0565 -2.0840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2315 -2.0840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 29 32 2 0 0 0 0 M END " A potent, non-nucleoside reverse transcriptase inhibitor with activity specific for HIV-1. f 13 8 1 0 0 1 5 NA 9 3 InChI=1S/C22H28N6O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20/h4-8,13-15,24-26H,9-12H2,1-3H3 CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2 25 1 WHBIGIKBNXZKFE-UHFFFAOYSA-N OFM 3125 C30H34NO3 456.605 2850 1.48 -7.28 38971-12-9 46.53 0 xenytropium -trop- " -INDIGO-08151712112D 34 38 0 0 0 0 0 0 0 0999 V2000 -0.6796 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9018 -6.1066 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6796 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3164 -5.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3133 -6.9603 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9018 -5.1527 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0327 -4.4505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3962 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4883 -6.9603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8291 -6.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1566 -5.5109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6429 -5.5109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0327 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3941 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9724 -6.3154 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6817 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2579 -6.7290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6817 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4565 -6.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0327 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3962 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1710 -6.7290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4565 -5.4904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0327 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3962 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1710 -7.5540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8854 -6.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6817 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4483 -7.9531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8854 -5.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6019 -6.7290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6019 -5.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3143 -6.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3143 -5.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 5 2 1 0 0 0 0 5 9 1 1 0 0 0 5 10 1 0 0 0 0 6 2 1 0 0 0 0 6 11 1 1 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 15 9 1 0 0 0 0 10 12 1 0 0 0 0 15 11 1 0 0 0 0 13 16 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 1 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 21 25 2 0 0 0 0 22 26 1 0 0 0 0 22 27 1 0 0 0 0 24 28 2 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 27 30 2 0 0 0 0 27 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 2 0 0 0 0 32 34 2 0 0 0 0 33 34 1 0 0 0 0 M CHG 1 2 1 M END " f 18 11 1 0 0 1 8 NA 4 1 InChI=1S/C30H34NO3/c1-31(20-22-12-14-24(15-13-22)23-8-4-2-5-9-23)26-16-17-27(31)19-28(18-26)34-30(33)29(21-32)25-10-6-3-7-11-25/h2-15,26-29,32H,16-21H2,1H3/q+1/t26-,27+,28+,29?,31? C[N+]1(CC2=CC=C(C=C2)C2=CC=CC=C2)[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)C1=CC=CC=C1 29 QDCILXFPWMMNQY-DNYGJFJUSA-N 3126 C27H42N3O3 456.65 823 2.17000007629395 -3.64 47719-70-0 67.17 0 detajmium -aj- " -INDIGO-08151712112D 36 41 0 0 0 0 0 0 0 0999 V2000 49.2409 52.8162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 49.8194 52.2397 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 49.8194 51.0361 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 49.8092 50.2039 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 50.5216 49.7879 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 51.2341 50.2039 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0 51.2341 51.0361 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 52.0702 52.2397 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 51.2341 48.5397 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 50.5216 48.9557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.9484 48.9557 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 51.9484 49.7879 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 52.6567 50.1959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 52.6567 48.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.3651 48.9557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.5216 51.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.0533 51.7180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 51.8794 48.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.5877 48.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.2940 48.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.9964 48.0101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 54.7046 48.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.4049 47.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.9964 47.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.6966 46.7719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.5877 47.2043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 50.5216 50.6058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 49.0967 49.7879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 48.3845 50.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.3845 51.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.6700 51.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.9576 51.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.9576 50.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.6700 49.7879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.0967 48.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.8092 49.3860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 3 2 1 1 0 0 0 2 8 1 0 0 0 0 4 3 1 0 0 0 0 3 16 1 0 0 0 0 3 30 1 0 0 0 0 5 4 1 0 0 0 0 4 28 1 0 0 0 0 4 36 1 1 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 27 1 6 0 0 0 12 6 1 0 0 0 0 7 6 1 0 0 0 0 7 17 1 6 0 0 0 8 7 1 6 0 0 0 9 8 1 1 0 0 0 9 10 1 0 0 0 0 11 9 1 0 0 0 0 12 11 1 0 0 0 0 11 14 1 1 0 0 0 12 13 1 6 0 0 0 14 15 1 0 0 0 0 7 16 1 0 0 0 0 19 18 1 0 0 0 0 19 20 1 0 0 0 0 19 26 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 28 29 1 0 0 0 0 28 35 1 0 0 0 0 29 34 1 0 0 0 0 30 29 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 34 33 2 0 0 0 0 6 18 1 6 0 0 0 M CHG 1 6 1 M END " t 6 21 0 0 0 0 7 NA 6 3 InChI=1S/C27H42N3O3/c1-5-17-18-12-21-24-27(19-10-8-9-11-20(19)28(24)4)13-22(23(18)25(27)32)30(21,26(17)33)15-16(31)14-29(6-2)7-3/h8-11,16-18,21-26,31-33H,5-7,12-15H2,1-4H3/q+1/t16?,17-,18-,21-,22-,23-,24-,25+,26+,27+,30-/m0/s1 CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)C5=C(C=CC=C5)[C@]44C[C@@H]([C@H]2[C@H]4O)[N@@+]3(CC(O)CN(CC)CC)[C@@H]1O 24 IXLGLCQSNUMEGQ-PYJPINIGSA-N 3127 C30H48O3 456.711 2608 9.12 -6.79 5949-44-0 43.37 1 testosterone undecanoate 4 -testosterone " -INDIGO-08151712112D 36 39 0 0 0 0 0 0 0 0999 V2000 -4.2880 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2880 -4.4641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5754 -4.0484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2880 -5.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0006 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8607 -4.4641 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5754 -3.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5754 -5.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0006 -5.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7132 -4.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1481 -4.0484 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8607 -5.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8607 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7132 -5.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1481 -3.2150 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7229 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4279 -5.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1481 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4355 -2.7993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7229 -3.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4355 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7208 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7208 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5672 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2818 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9965 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7112 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4258 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8607 -3.6388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5754 -4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1481 -4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 35 1 6 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 34 1 1 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 9 14 1 0 0 0 0 10 14 1 0 0 0 0 15 11 1 0 0 0 0 11 16 1 0 0 0 0 11 36 1 6 0 0 0 15 13 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 1 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 1 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 M END " f 0 26 4 0 0 2 11 NA 3 0 InChI=1S/C30H48O3/c1-4-5-6-7-8-9-10-11-12-28(32)33-27-16-15-25-24-14-13-22-21-23(31)17-19-29(22,2)26(24)18-20-30(25,27)3/h21,24-27H,4-20H2,1-3H3/t24-,25-,26-,27-,29-,30-/m0/s1 CCCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 23 2 UDSFVOAUHKGBEK-CNQKSJKFSA-N ONP 3138 C26H25N3O3S 459.56 1156 4.97 -4.25 37561-27-6 45.25 0 fenoverine -verine " -INDIGO-08151712112D 33 38 0 0 0 0 0 0 0 0999 V2000 2.8579 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3570 7.2674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8419 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3570 5.9326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 12 16 1 0 0 0 0 16 17 2 0 0 0 0 9 17 1 0 0 0 0 7 18 1 0 0 0 0 18 19 1 0 0 0 0 4 19 1 0 0 0 0 2 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 20 33 1 0 0 0 0 28 33 1 0 0 0 0 M END " f 18 7 1 0 0 1 4 NA 6 0 InChI=1S/C26H25N3O3S/c30-26(29-20-5-1-3-7-24(20)33-25-8-4-2-6-21(25)29)17-28-13-11-27(12-14-28)16-19-9-10-22-23(15-19)32-18-31-22/h1-10,15H,11-14,16-18H2 O=C(CN1CCN(CC2=CC=C3OCOC3=C2)CC1)N1C2=CC=CC=C2SC2=CC=CC=C12 32 UBAJTZKNDCEGKL-UHFFFAOYSA-N 3128 C23H27N3O7 457.483 1813 0.05 -2.17 10118-90-8 164.63 0 minocycline 182 -cycline " -INDIGO-08151712112D 35 38 0 0 1 0 0 0 0 0999 V2000 -2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7145 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 2 1 6 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 9 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 10 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 7 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 5 24 1 0 0 0 0 24 25 1 6 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 28 32 2 0 0 0 0 4 32 1 0 0 0 0 32 33 1 0 0 0 0 7 34 1 6 0 0 0 5 35 1 6 0 0 0 M END " A TETRACYCLINE analog, having a 7-dimethylamino and lacking the 5 methyl and hydroxyl groups, which is effective against tetracycline-resistant STAPHYLOCOCCUS infections. f 6 10 7 0 0 3 3 NA 10 5 InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1 CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=C(C(O)=CC=C4N(C)C)C(=O)C3=C(O)[C@]2(O)C(=O)C(C(N)=O)=C1O 24 90 DYKFCLLONBREIL-KVUCHLLUSA-N OFP 3129 C30H35NO3 457.614 570 7.54 -6.65 31477-60-8 30.93 1 ormeloxifene -oxifene " -INDIGO-08151712112D 34 38 0 0 0 0 0 0 0 0999 V2000 -2.4230 -4.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7032 -3.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4267 -5.0654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9871 -4.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7041 -3.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7106 -5.4746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9908 -5.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2726 -3.8218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9896 -2.5881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4187 -2.5859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7143 -6.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2747 -5.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4420 -4.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2725 -2.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9897 -1.7609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4185 -1.7632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9982 -6.7086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2784 -6.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1564 -3.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4420 -2.5866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7041 -1.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9991 -7.5340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 -2.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2827 -7.9478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8708 -2.5843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5844 -2.9973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2988 -2.5848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0142 -2.9968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9028 -3.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8166 -2.8431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6826 -4.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2322 -3.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2199 -4.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6365 -3.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 4 2 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 11 2 0 0 0 0 7 12 2 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 2 0 0 0 0 15 21 2 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 19 23 2 0 0 0 0 20 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 M END " A non-steroidal anti-fertility agent with anti-hormonal properties. t 18 12 0 0 0 0 7 NA 4 0 InChI=1S/C30H35NO3/c1-30(2)29(23-9-5-4-6-10-23)28(26-16-15-25(32-3)21-27(26)34-30)22-11-13-24(14-12-22)33-20-19-31-17-7-8-18-31/h4-6,9-16,21,28-29H,7-8,17-20H2,1-3H3 COC1=CC=C2C(C(C3=CC=CC=C3)C(C)(C)OC2=C1)C1=CC=C(OCCN2CCCC2)C=C1 26 XZEUAXYWNKYKPL-UHFFFAOYSA-N 3130 C23H28ClN5O3 457.96 274 2.35 -3.73 149908-53-2 72.6 0 azimilide -ilide " -INDIGO-08151712112D 32 35 0 0 0 0 0 0 0 0999 V2000 -1.7679 -5.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4823 -5.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4823 -6.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7679 -7.1009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0534 -6.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0534 -5.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1968 -5.4509 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3389 -7.1009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3285 -6.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0840 -7.8855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7410 -7.8855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9959 -7.1009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7104 -6.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 -7.1009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1394 -7.5134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2256 -8.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0325 -8.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4450 -7.7909 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8930 -7.1779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0646 -6.3709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3681 -9.2591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2655 -7.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6011 -6.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4216 -6.8648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7571 -6.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5776 -6.0249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0625 -6.6923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8830 -6.6061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2186 -5.8524 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7337 -5.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9132 -5.2712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0391 -5.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 9 12 1 0 0 0 0 9 8 1 0 0 0 0 8 10 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 19 20 2 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 26 27 1 0 0 0 0 26 31 1 0 0 0 0 29 32 1 0 0 0 0 M END " f 10 10 3 0 1 3 8 NA 8 0 InChI=1S/C23H28ClN5O3/c1-26-12-14-27(15-13-26)10-2-3-11-28-22(30)17-29(23(28)31)25-16-20-8-9-21(32-20)18-4-6-19(24)7-5-18/h4-9,16H,2-3,10-15,17H2,1H3 CN1CCN(CCCCN2C(=O)CN(N=CC3=CC=C(O3)C3=CC=C(Cl)C=C3)C2=O)CC1 23 MREBEPTUUMTTIA-UHFFFAOYSA-N 3131 C21H22N4O6S 458.49 2353 1.25 -4.4 112887-68-0 148.4 0 raltitrexed -trexed " -INDIGO-08151712112D 32 34 0 0 1 0 0 0 0 0999 V2000 -4.6052 -7.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0901 -7.3089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9106 -7.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2461 -8.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0666 -8.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4022 -8.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9172 -9.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0968 -9.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7612 -8.8163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2528 -10.4099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0733 -10.4961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4088 -11.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5582 -9.8287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2226 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7076 -8.4075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7545 -6.5553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1670 -5.8408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6150 -5.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8613 -5.5632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9476 -6.3837 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1468 -5.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1468 -4.3257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4324 -5.5632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7179 -5.1507 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0034 -5.5632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2890 -5.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4255 -5.5632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1400 -5.1507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4255 -6.3882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7179 -4.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0034 -3.9132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4324 -3.9132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 6 14 1 0 0 0 0 14 15 2 0 0 0 0 2 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 16 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 24 23 1 6 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 24 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 M END " f 10 6 5 0 0 5 9 NA 10 4 InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1 CN(CC1=CC2=C(C=C1)N=C(C)NC2=O)C1=CC=C(S1)C(=O)N[C@@H](CCC(O)=O)C(O)=O 21 IVTVGDXNLFLDRM-HNNXBMFYSA-N 3132 C26H34O7 458.551 3253 2.91 -5.14 23110-15-8 97.89 0 fumagillin -gillin " -INDIGO-08151712112D 34 36 0 0 0 0 0 0 0 0999 V2000 3.2121 -0.8552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7850 -1.4485 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3426 -2.2812 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6157 -1.4485 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2003 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7579 -2.9932 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5119 -2.2812 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3297 -1.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4699 -3.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4699 -2.5779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3426 -3.7052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7979 -1.8680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0946 -2.9932 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0437 -1.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5119 -3.7052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7979 -1.0434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3805 -2.5799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7578 -1.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3335 -2.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4718 -1.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7578 -2.6843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0475 -2.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3335 -3.8177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7616 -2.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4756 -2.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1896 -2.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9037 -2.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6177 -2.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3317 -2.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0458 -2.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7598 -2.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4738 -2.9932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7598 -1.7554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1298 -1.4833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 7 3 1 0 0 0 0 3 34 1 1 0 0 0 4 5 1 0 0 0 0 4 8 1 6 0 0 0 6 9 1 0 0 0 0 6 10 1 6 0 0 0 6 11 1 0 0 0 0 7 12 1 1 0 0 0 13 7 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 1 0 0 0 14 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 2 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 M END " empirical formula C25-27H34-37O7, a monoester of decatetraenedioic acid (HOOC-(C=CH)4-COOH and fumagillin (C16-17H25-26O3); FR 65814 lacks the fat f 0 14 12 0 0 2 11 NA 7 1 InChI=1S/C26H34O7/c1-18(2)13-14-20-25(3,33-20)24-23(30-4)19(15-16-26(24)17-31-26)32-22(29)12-10-8-6-5-7-9-11-21(27)28/h5-13,19-20,23-24H,14-17H2,1-4H3,(H,27,28)/b7-5+,8-6+,11-9+,12-10+/t19-,20-,23-,24-,25+,26+/m1/s1 CO[C@@H]1[C@@H](CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C)OC(=O)\C=C\C=C\C=C\C=C\C(O)=O 18 NGGMYCMLYOUNGM-CSDLUJIJSA-N 3133 C28H31FN4O 458.581 249 5.84 -5.58 68844-77-9 42.32 1 astemizole -astine " -INDIGO-08151712112D 34 38 0 0 0 0 0 0 0 0999 V2000 -2.8578 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2887 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0011 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2887 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0031 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0011 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0031 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7155 -0.7370 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -6.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0011 -6.0984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7155 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 12 17 2 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 22 24 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 2 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 M END " Antihistamine drug now withdrawn from the market in many countries because of rare but potentially fatal side effects. f 19 9 0 0 1 0 8 NA 5 1 InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31) COC1=CC=C(CCN2CCC(CC2)NC2=NC3=C(C=CC=C3)N2CC2=CC=C(F)C=C2)C=C1 26 GXDALQBWZGODGZ-UHFFFAOYSA-N 3135 C27H38O6 458.595 2251 3.82 -4.69 7681-14-3 100.9 0 prednisolone tebutate pred- " -INDIGO-08151712112D 36 39 0 0 0 0 0 0 0 0999 V2000 -0.3624 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3624 -3.2149 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3624 -4.0483 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3502 -2.7992 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0751 -2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0751 -4.4641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0648 -4.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3502 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -2.3877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0648 -3.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 -3.2149 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7877 -4.0483 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0751 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3645 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5023 -2.8033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5003 -4.4641 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7877 -5.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5003 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5003 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2129 -4.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2129 -5.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9255 -4.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2108 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9255 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9255 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6402 -5.7070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6402 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9255 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6402 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0751 -3.6388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 -4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3624 -4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 36 1 6 0 0 0 4 8 1 1 0 0 0 4 9 1 6 0 0 0 4 10 1 0 0 0 0 11 5 1 0 0 0 0 12 6 1 0 0 0 0 6 13 1 0 0 0 0 6 34 1 1 0 0 0 7 10 1 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 12 11 1 0 0 0 0 11 16 1 1 0 0 0 12 17 1 0 0 0 0 12 35 1 6 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 17 20 1 1 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 21 1 0 0 0 0 19 23 1 0 0 0 0 21 24 2 0 0 0 0 22 25 2 0 0 0 0 23 26 1 0 0 0 0 23 27 2 0 0 0 0 24 28 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 33 1 0 0 0 0 M END " f 0 20 7 0 0 3 6 NA 6 2 InChI=1S/C27H38O6/c1-24(2,3)14-22(31)33-15-21(30)27(32)11-9-19-18-7-6-16-12-17(28)8-10-25(16,4)23(18)20(29)13-26(19,27)5/h8,10,12,18-20,23,29,32H,6-7,9,11,13-15H2,1-5H3/t18-,19-,20-,23+,25-,26-,27-/m0/s1 CC(C)(C)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C 24 HUMXXHTVHHLNRO-KAJVQRHHSA-N OFM 3136 C25H30FNO6 459.514 3231 2.7 -4.28 19888-56-3 102.26 0 fluazacort -cort- " -INDIGO-08151712112D 37 41 0 0 0 0 0 0 0 0999 V2000 0.8353 -0.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8353 -0.0598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1206 -1.2987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4908 -2.6682 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1206 0.3518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7782 -3.0839 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2034 -3.0839 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4908 -1.8348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5940 -0.0598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7506 -2.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7782 -3.9153 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0655 -2.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2034 -3.9153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9160 -2.6682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9160 -1.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3067 0.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5940 -0.8850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0655 -4.3310 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6471 -3.0839 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4996 -1.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6471 -3.9153 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0655 -5.1624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3638 -2.6703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6272 -4.7707 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3618 -4.3310 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6471 -5.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3616 -3.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3618 -5.1624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0744 -3.9153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0744 -5.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7870 -4.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7870 -5.1624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5017 -5.5760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9178 -3.4964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0655 -3.5060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7782 -4.7403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8606 -2.2870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 1 1 1 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 1 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 2 0 0 0 0 9 16 1 0 0 0 0 9 17 2 0 0 0 0 11 13 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 14 15 1 0 0 0 0 15 20 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 19 21 1 0 0 0 0 19 23 1 1 0 0 0 21 24 1 6 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 25 27 1 1 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 26 28 1 0 0 0 0 28 30 2 0 0 0 0 29 31 2 0 0 0 0 30 32 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 7 34 1 1 0 0 0 18 35 1 1 0 0 0 11 36 1 6 0 0 0 19 37 1 6 0 0 0 M END " f 0 17 8 0 1 4 4 NA 7 1 InChI=1S/C25H30FNO6/c1-13-27-25(20(31)12-32-14(2)28)21(33-13)10-18-17-6-5-15-9-16(29)7-8-22(15,3)24(17,26)19(30)11-23(18,25)4/h7-9,17-19,21,30H,5-6,10-12H2,1-4H3/t17-,18-,19-,21+,22-,23-,24-,25+/m0/s1 CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]21C 28 BYZCJOHDXLROEC-RBWIMXSLSA-N 3139 C22H24N2O9 460.439 2041 -2.02 -2.52 79-57-2 201.85 2 oxytetracycline -cycline " -INDIGO-08151712112D 35 38 0 0 1 0 0 0 0 0999 V2000 2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1031 -4.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3285 -4.8534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5724 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 2 1 6 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 6 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 18 19 1 0 0 0 0 8 19 1 0 0 0 0 19 20 1 6 0 0 0 19 21 1 1 0 0 0 9 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 5 24 1 0 0 0 0 24 25 1 6 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 28 32 2 0 0 0 0 4 32 1 0 0 0 0 32 33 1 0 0 0 0 5 34 1 6 0 0 0 8 35 1 6 0 0 0 M END " A TETRACYCLINE analog isolated from the actinomycete STREPTOMYCES RIMOSUS and used in a wide variety of clinical conditions. f 6 9 7 0 0 3 2 NA 11 7 InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1 CN(C)[C@H]1[C@@H]2[C@@H](O)[C@H]3C(=C(O)[C@]2(O)C(=O)C(C(N)=O)=C1O)C(=O)C1=C(O)C=CC=C1[C@@]3(C)O 24 IWVCMVBTMGNXQD-PXOLEDIWSA-N OFM 3140 C25H32O8 460.523 2246 1.73 -3.98 2920-86-7 138.2 0 prednisolone succinate pred- " -INDIGO-08151712112D 36 39 0 0 0 0 0 0 0 0999 V2000 -0.7208 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7208 -3.2150 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7208 -4.0484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0061 -2.7993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4334 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4334 -4.4641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7065 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -2.3877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7065 -3.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1460 -3.2150 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1460 -4.0484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4334 -5.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7208 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8607 -2.8034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8587 -4.4641 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1460 -5.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8587 -3.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8587 -5.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5713 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1379 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5713 -5.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2839 -4.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1379 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2839 -5.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5672 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9986 -5.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2818 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9965 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2818 -2.7993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4334 -3.6389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1460 -4.8737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7208 -4.8737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 36 1 6 0 0 0 4 8 1 1 0 0 0 4 9 1 6 0 0 0 4 10 1 0 0 0 0 11 5 1 0 0 0 0 12 6 1 0 0 0 0 6 13 1 0 0 0 0 6 34 1 1 0 0 0 7 10 1 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 12 11 1 0 0 0 0 11 16 1 1 0 0 0 12 17 1 0 0 0 0 12 35 1 6 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 17 20 1 1 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 21 1 0 0 0 0 19 23 1 0 0 0 0 21 24 2 0 0 0 0 22 25 2 0 0 0 0 23 26 1 0 0 0 0 23 27 2 0 0 0 0 24 28 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 M END " f 0 17 8 0 0 4 7 NA 8 3 InChI=1S/C25H32O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h7,9,11,16-18,22,27,32H,3-6,8,10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1 C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(O)=O 25 APGDTXUMTIZLCJ-CGVGKPPMSA-N OFP 3141 C26H36O7 460.567 1389 3.49 -4.94 74050-20-7 106.97 0 hydrocortisone aceponate -cort- " -INDIGO-08151712112D 36 39 0 0 0 0 0 0 0 0999 V2000 1.0669 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3502 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -2.7992 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4962 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -2.3877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 -3.2149 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7795 -3.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2108 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 -4.0484 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3604 -2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7795 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9255 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2108 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2108 -2.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -3.6245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3604 -4.4641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0730 -3.2149 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9255 -2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -4.0484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3604 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 -2.8033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -4.4641 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0730 -5.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -5.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 -4.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9255 -5.7070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3604 -3.6388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 -4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 1 1 1 0 0 0 2 5 1 0 0 0 0 4 6 1 6 0 0 0 7 4 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 1 0 0 0 12 7 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 2 0 0 0 0 10 17 1 0 0 0 0 10 18 2 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 12 36 1 6 0 0 0 20 13 1 0 0 0 0 17 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 19 34 1 1 0 0 0 22 20 1 0 0 0 0 20 24 1 1 0 0 0 22 25 1 0 0 0 0 22 35 1 6 0 0 0 23 26 1 0 0 0 0 25 27 1 1 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 26 28 1 0 0 0 0 28 30 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 M END " The main glucocorticoid secreted by the ADRENAL CORTEX. Its synthetic counterpart is used, either as an injection or topically, in the treatment of inflammation, allergy, collagen diseases, asthma, adrenocortical deficiency, shock, and some neoplastic conditions f 0 20 6 0 0 4 7 NA 7 1 InChI=1S/C26H36O7/c1-5-22(31)33-26(21(30)14-32-15(2)27)11-9-19-18-7-6-16-12-17(28)8-10-24(16,3)23(18)20(29)13-25(19,26)4/h12,18-20,23,29H,5-11,13-14H2,1-4H3/t18-,19-,20-,23+,24-,25-,26-/m0/s1 CCC(=O)O[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C)C(=O)COC(C)=O 26 MFBMYAOAMQLLPK-FZNHGJLXSA-N OFP 3142 C21H30Cl2N2O5 461.38 1614 4.39 -4.92 107097-80-3 95.94 0 loxiglumide -glumide " -INDIGO-08151712112D 30 30 0 0 0 0 0 0 0 0999 V2000 0.0000 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -3.2120 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -4.8620 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 22 27 2 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 27 30 1 0 0 0 0 M END " cholecystokinin receptor antagonist; RN refers to (+-)-isomer t 6 12 3 0 2 3 14 NA 7 2 InChI=1S/C21H30Cl2N2O5/c1-3-4-5-11-25(12-6-13-30-2)21(29)18(9-10-19(26)27)24-20(28)15-7-8-16(22)17(23)14-15/h7-8,14,18H,3-6,9-13H2,1-2H3,(H,24,28)(H,26,27) CCCCCN(CCCOC)C(=O)C(CCC(O)=O)NC(=O)C1=CC(Cl)=C(Cl)C=C1 11 QNQZBKQEIFTHFZ-UHFFFAOYSA-N 3145 C21H20FN3O6S 461.46 2325 0.2 -2.89 123447-62-1 99.62 0 prulifloxacin -floxacin " -INDIGO-08151712112D 32 36 0 0 0 0 0 0 0 0999 V2000 -2.1311 -6.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5477 -7.5377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7226 -7.5377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5477 -8.3627 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -7.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7226 -8.3627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7063 -7.5377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -6.3012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -8.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7063 -8.3627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 -7.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7063 -5.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -9.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4207 -8.7762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 -6.3012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7063 -5.0626 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7206 -10.0127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7083 -10.0127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -5.8877 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0082 -4.6512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4207 -4.6512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0082 -3.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4207 -3.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7063 -3.4126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7063 -2.5876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0082 -2.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2457 -1.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6899 -2.6798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2395 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0768 -1.4044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3450 -2.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 -2.4034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 M END " t 6 8 7 0 1 3 4 NA 9 1 InChI=1S/C21H20FN3O6S/c1-10-16(31-21(29)30-10)9-23-3-5-24(6-4-23)15-8-14-12(7-13(15)22)18(26)17(20(27)28)19-25(14)11(2)32-19/h7-8,11H,3-6,9H2,1-2H3,(H,27,28) CC1SC2=C(C(O)=O)C(=O)C3=CC(F)=C(C=C3N12)N1CCN(CC2=C(C)OC(=O)O2)CC1 26 PWNMXPDKBYZCOO-UHFFFAOYSA-N 3146 C21H23N3O7S 461.49 1553 1.43 -3.72 86273-18-9 137.26 0 lenampicillin -cillin " -INDIGO-08151712112D 33 36 0 0 0 0 0 0 0 0999 V2000 1.4883 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2027 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4883 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7738 -2.7985 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9172 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6408 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7738 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6317 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6408 -1.9735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4658 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0655 -1.5620 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -3.3041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8999 -2.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4658 -1.9735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0492 -3.3819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9685 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4269 -1.3511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7310 -2.0267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1802 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7525 -3.0544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8947 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6091 -1.5620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8947 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6091 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3236 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0381 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3236 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7525 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0381 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7525 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6408 -1.1485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1863 -1.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5707 -2.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 5 1 0 0 0 0 4 1 1 6 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 9 6 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 31 1 6 0 0 0 14 10 1 0 0 0 0 10 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 1 0 0 0 16 18 1 0 0 0 0 16 20 2 0 0 0 0 19 21 1 0 0 0 0 22 21 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 1 0 0 0 22 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 M END " f 6 9 6 0 0 4 7 NA 10 2 InChI=1S/C21H23N3O7S/c1-10-12(31-20(28)30-10)9-29-19(27)15-21(2,3)32-18-14(17(26)24(15)18)23-16(25)13(22)11-7-5-4-6-8-11/h4-8,13-15,18H,9,22H2,1-3H3,(H,23,25)/t13-,14-,15+,18-/m1/s1 CC1=C(COC(=O)[C@@H]2N3[C@H](SC2(C)C)[C@H](NC(=O)[C@H](N)C2=CC=CC=C2)C3=O)OC(=O)O1 25 ZKUKMWMSYCIYRD-ZXFNITATSA-N 3147 C24H19N3O5S 461.49 655 4.42 -5.32 87234-24-0 105.67 0 cinnoxicam -icam " -INDIGO-08151712112D 33 36 0 0 0 0 0 0 0 0999 V2000 -0.3521 -2.3829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3623 -1.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3521 -3.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -2.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3623 -1.1464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3603 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0645 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7830 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3603 -4.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0747 -3.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7790 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0645 -4.4566 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4893 -2.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3521 -4.8722 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0747 -4.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7790 -2.3869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4934 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7790 -4.8681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2037 -1.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4893 -3.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8823 -5.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1781 -5.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -4.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4934 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9202 -2.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2037 -3.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2058 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4934 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9202 -3.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9223 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2058 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9223 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 2 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 14 22 2 0 0 0 0 14 23 2 0 0 0 0 15 24 1 0 0 0 0 16 24 2 0 0 0 0 17 25 1 0 0 0 0 20 26 1 0 0 0 0 21 27 2 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 30 2 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 29 32 2 0 0 0 0 31 33 2 0 0 0 0 32 33 1 0 0 0 0 M END " f 17 1 6 0 0 2 6 NA 8 1 InChI=1S/C24H19N3O5S/c1-27-22(24(29)26-20-13-7-8-16-25-20)23(18-11-5-6-12-19(18)33(27,30)31)32-21(28)15-14-17-9-3-2-4-10-17/h2-16H,1H3,(H,25,26,29)/b15-14+ CN1C(C(=O)NC2=CC=CC=N2)=C(OC(=O)\C=C\C2=CC=CC=C2)C2=CC=CC=C2S1(=O)=O 30 GPUVGQIASQNZET-CCEZHUSRSA-N OFP 4331 C21H27NO 309.453 4586 4.17 -4.72 125-58-6 20.31 0 levomethadone " -INDIGO-08151712132D 23 24 0 0 0 0 0 0 0 0999 V2000 0.0000 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1996 -2.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1996 -1.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9141 -2.9315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9141 -1.2815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 6 2 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 6 0 0 0 7 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 2 0 0 0 0 11 18 1 0 0 0 0 12 19 2 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 16 22 2 0 0 0 0 17 22 1 0 0 0 0 18 23 2 0 0 0 0 19 23 1 0 0 0 0 M END " f 12 8 1 0 0 1 7 NA 2 0 InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3/t17-/m1/s1 CCC(=O)C(C[C@@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1 13 USSIQXCVUWKGNF-QGZVFWFLSA-N 3148 C20H23N5O6S 461.49 277 1.56 -3.3 37091-66-0 148.15 1 azlocillin -cillin " -INDIGO-08151712112D 33 36 0 0 0 0 0 0 0 0999 V2000 3.9326 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6470 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9326 -5.6870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -4.4485 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8035 -4.4485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8035 -3.6235 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9785 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5098 -3.2120 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9785 -3.6235 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3951 -5.0319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2641 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4524 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1669 -3.2120 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4524 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8813 -3.6235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1669 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5958 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8813 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4524 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5958 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3102 -3.6235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8813 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4524 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9633 -3.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5764 -4.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1669 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9633 -2.2949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6470 -3.6235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4075 -4.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8035 -2.7985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4317 -2.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0431 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 1 1 6 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 7 5 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 9 1 0 0 0 0 10 7 1 0 0 0 0 7 31 1 6 0 0 0 10 8 1 0 0 0 0 8 11 2 0 0 0 0 10 12 1 1 0 0 0 12 13 1 0 0 0 0 14 13 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 6 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 2 0 0 0 0 24 27 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 29 30 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 M END " A semisynthetic ampicillin-derived acylureido penicillin. f 6 9 5 0 0 5 5 NA 11 4 InChI=1S/C20H23N5O6S/c1-20(2)13(17(28)29)25-15(27)12(16(25)32-20)22-14(26)11(10-6-4-3-5-7-10)23-19(31)24-9-8-21-18(24)30/h3-7,11-13,16H,8-9H2,1-2H3,(H,21,30)(H,22,26)(H,23,31)(H,28,29)/t11-,12-,13+,16-/m1/s1 CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)C3=CC=CC=C3)C(=O)N2[C@H]1C(O)=O 27 JTWOMNBEOCYFNV-NFFDBFGFSA-N OFM 3201 C30H46O4 470.694 3178 6.48 -5.44 471-53-4 74.6 1 enoxolone -olone " -INDIGO-08151712112D 37 41 0 0 0 0 0 0 0 0999 V2000 0.7986 -5.6231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -4.8859 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3584 -4.4702 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0669 -4.4702 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3543 -5.7173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -4.8859 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3584 -3.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6566 -5.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -3.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -4.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -6.1330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -4.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -5.7173 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7836 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -3.2252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -3.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -3.2232 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4942 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7836 -6.1330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -4.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4942 -3.6389 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7815 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6191 -6.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7836 -6.9582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -5.7173 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2088 -4.0504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2068 -3.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4942 -1.9740 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2109 -6.1289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2068 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4942 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2088 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2088 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7795 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -5.2955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -4.0484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -6.5425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 35 1 6 0 0 0 4 8 1 6 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 1 0 0 0 13 6 1 0 0 0 0 6 14 1 0 0 0 0 7 15 2 0 0 0 0 7 16 1 0 0 0 0 9 16 2 0 0 0 0 17 9 1 0 0 0 0 10 18 1 0 0 0 0 13 11 1 0 0 0 0 13 19 1 0 0 0 0 13 37 1 6 0 0 0 14 20 1 0 0 0 0 21 17 1 0 0 0 0 17 22 1 0 0 0 0 17 36 1 1 0 0 0 21 18 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 25 19 1 0 0 0 0 25 20 1 0 0 0 0 21 26 1 1 0 0 0 21 27 1 0 0 0 0 28 22 1 0 0 0 0 25 29 1 1 0 0 0 27 30 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 1 0 0 0 28 32 1 6 0 0 0 31 33 1 0 0 0 0 31 34 2 0 0 0 0 M END " An oleanolic acid from GLYCYRRHIZA that has some antiallergic, antibacterial, and antiviral properties. It is used topically for allergic or infectious skin inflammation and orally for its aldosterone effects in electrolyte regulation. f 0 26 4 0 0 2 1 NA 4 2 InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1 CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O 26 MPDGHEJMBKOTSU-YKLVYJNSSA-N 3149 C22H27N3O6S 461.53 2217 1.78 -4.17 27726-31-4 128.03 0 cefalexin pivoxil " -INDIGO-08151712112D 33 35 0 0 0 0 0 0 0 0999 V2000 2.2007 -4.0779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4862 -4.4914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9151 -4.4914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2007 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 -4.0779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 -2.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9131 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 -4.4914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 -1.9734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6592 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6275 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9131 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 -4.0779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6592 -1.9734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2007 -1.5620 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0757 -3.3819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3736 -4.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 -3.2529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0881 -4.0779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3736 -5.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0881 -4.9029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7697 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 -1.5620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7697 -2.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1986 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9131 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1986 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6275 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9131 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6275 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 -1.1484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 9 6 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 14 9 1 0 0 0 0 9 15 1 0 0 0 0 9 33 1 6 0 0 0 14 10 1 0 0 0 0 10 16 2 0 0 0 0 12 15 1 0 0 0 0 13 17 1 0 0 0 0 13 18 2 0 0 0 0 14 19 1 1 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 19 23 1 0 0 0 0 24 23 1 0 0 0 0 23 25 2 0 0 0 0 24 26 1 1 0 0 0 24 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 2 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 M END " f 6 10 6 0 0 4 9 NA 9 2 InChI=1S/C22H27N3O6S/c1-12-10-32-19-15(24-17(26)14(23)13-8-6-5-7-9-13)18(27)25(19)16(12)20(28)30-11-31-21(29)22(2,3)4/h5-9,14-15,19H,10-11,23H2,1-4H3,(H,24,26)/t14-,15-,19-/m1/s1 CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)C1=CC=CC=C1)C2=O)C(=O)OCOC(=O)C(C)(C)C 22 DIGADQKVPFDJSI-SPYBWZPUSA-N 3150 C28H29F2N3O 461.557 2172 6.4 -5.43 2062-78-4 35.58 1 pimozide 2 " -INDIGO-08151712112D 34 38 0 0 0 0 0 0 0 0999 V2000 -1.7851 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4995 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4995 -2.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6429 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6429 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3594 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3594 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -4.0369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9325 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9325 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6449 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6449 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3594 -5.6869 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -0.7370 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 24 28 2 0 0 0 0 25 29 1 0 0 0 0 26 30 2 0 0 0 0 27 31 2 0 0 0 0 28 31 1 0 0 0 0 29 32 2 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 M END " A diphenylbutylpiperidine that is effective as an antipsychotic agent and as an alternative to HALOPERIDOL for the suppression of vocal and motor tics in patients with Tourette syndrome. Although the precise mechanism of action is unknown, blockade of postsynaptic dopamine receptors has been postulated. (From AMA Drug Evaluations Annual, 1994, p403) f 18 9 1 0 2 1 7 NA 4 1 InChI=1S/C28H29F2N3O/c29-22-11-7-20(8-12-22)25(21-9-13-23(30)14-10-21)4-3-17-32-18-15-24(16-19-32)33-27-6-2-1-5-26(27)31-28(33)34/h1-2,5-14,24-25H,3-4,15-19H2,(H,31,34) FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=C1C=CC=C2)C1=CC=C(F)C=C1 27 1 YVUQSNJEYSNKRX-UHFFFAOYSA-N OFP 3151 C28H31NO5 461.558 2685 6.12 -5.97 75626-99-2 84.86 1 tobuterol -buterol " -INDIGO-08151712112D 34 36 0 0 0 0 0 0 0 0999 V2000 1.4268 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8557 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8557 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2846 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2846 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -4.8619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0011 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8598 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8598 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5763 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5763 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2887 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8598 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8598 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2887 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0031 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 11 15 1 0 0 0 0 16 11 1 0 0 0 0 12 17 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 26 29 2 0 0 0 0 27 30 1 0 0 0 0 27 31 1 0 0 0 0 27 32 1 0 0 0 0 28 33 2 0 0 0 0 29 33 1 0 0 0 0 33 34 1 0 0 0 0 M END " t 18 8 2 0 0 2 10 NA 6 2 InChI=1S/C28H31NO5/c1-18-6-10-20(11-7-18)26(31)33-23-14-22(25(30)17-29-28(3,4)5)15-24(16-23)34-27(32)21-12-8-19(2)9-13-21/h6-16,25,29-30H,17H2,1-5H3 CC1=CC=C(C=C1)C(=O)OC1=CC(=CC(OC(=O)C2=CC=C(C)C=C2)=C1)C(O)CNC(C)(C)C 22 GYJSIOWQEUTITA-UHFFFAOYSA-N 3152 C28H31NO5 461.558 384 5.77 -5.98 30392-40-6 84.86 1 bitolterol -terol " -INDIGO-08151712112D 34 36 0 0 0 0 0 0 0 0999 V2000 0.7145 -2.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8598 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8598 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.6869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8557 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -5.2734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8557 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -6.5119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -6.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 16 1 0 0 0 0 17 12 1 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 24 27 1 0 0 0 0 25 28 2 0 0 0 0 26 29 1 0 0 0 0 27 30 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 33 1 0 0 0 0 30 34 1 0 0 0 0 M END " a short-acting beta2 adrenergic receptor agonist used for the relief of bronchospasm in conditions such as asthma and COPD t 18 8 2 0 0 2 10 NA 6 2 InChI=1S/C28H31NO5/c1-18-6-10-20(11-7-18)26(31)33-24-15-14-22(23(30)17-29-28(3,4)5)16-25(24)34-27(32)21-12-8-19(2)9-13-21/h6-16,23,29-30H,17H2,1-5H3 CC1=CC=C(C=C1)C(=O)OC1=C(OC(=O)C2=CC=C(C)C=C2)C=C(C=C1)C(O)CNC(C)(C)C 22 FZGVEKPRDOIXJY-UHFFFAOYSA-N OFM 3154 C18H18N6O5S2 462.5 529 -2.88 -3.49 51627-14-6 174.53 1 cefatrizine cef- " -INDIGO-08151712112D 32 35 0 0 0 0 0 0 0 0999 V2000 1.1750 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4606 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8895 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1750 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4586 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8875 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4586 -3.2120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3664 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6019 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8875 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3664 -3.2120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1750 -3.6234 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9499 -1.8035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3164 -2.3870 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0809 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0308 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7953 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2990 -1.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6859 -2.4791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5098 -3.6234 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7953 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1301 -1.2017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3676 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5098 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2242 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2242 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9387 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9387 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6531 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6531 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3676 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4586 -4.0370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 7 5 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 11 7 1 0 0 0 0 7 12 1 0 0 0 0 7 32 1 1 0 0 0 11 8 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 6 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 20 17 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 19 23 2 0 0 0 0 20 24 1 6 0 0 0 20 25 1 0 0 0 0 22 23 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 M END " Orally active semisynthetic cephalosporin antibiotic with broad-spectrum activity. f 8 5 5 0 0 3 7 NA 11 5 InChI=1S/C18H18N6O5S2/c19-12(8-1-3-10(25)4-2-8)15(26)21-13-16(27)24-14(18(28)29)9(7-31-17(13)24)6-30-11-5-20-23-22-11/h1-5,12-13,17,25H,6-7,19H2,(H,21,26)(H,28,29)(H,20,22,23)/t12-,13-,17-/m1/s1 N[C@@H](C(=O)N[C@H]1[C@H]2SCC(CSC3=CNN=N3)=C(N2C1=O)C(O)=O)C1=CC=C(O)C=C1 24 UOCJDOLVGGIYIQ-PBFPGSCMSA-N 3155 C18H18N6O5S2 462.5 527 0.35 -2.9 34444-01-4 150.54 1 cefamandole cef- " -INDIGO-08151712112D 32 35 0 0 0 0 0 0 0 0999 V2000 0.8168 -1.3593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1024 -0.9458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5333 -0.9458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8168 -2.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1024 -2.5958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5313 -2.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1024 -3.4208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7226 -2.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2457 -2.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5313 -3.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7226 -3.4208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8168 -3.8343 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3061 -2.0123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9602 -2.5958 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4371 -3.8343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6746 -2.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1516 -3.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9428 -1.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3277 -2.6879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8660 -3.8343 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1516 -2.5958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4679 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7740 -1.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0114 -2.1843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8660 -4.6593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5805 -3.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5805 -2.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2949 -3.8343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2949 -2.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0114 -3.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0114 -2.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1024 -4.2458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 7 5 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 11 7 1 0 0 0 0 7 12 1 0 0 0 0 7 32 1 1 0 0 0 11 8 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 6 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 20 17 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 6 0 0 0 20 26 1 0 0 0 0 23 24 2 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 M END " Semisynthetic wide-spectrum cephalosporin with prolonged action, probably due to beta-lactamase resistance. It is used also as the nafate. f 7 6 5 0 0 3 7 NA 11 3 InChI=1S/C18H18N6O5S2/c1-23-18(20-21-22-23)31-8-10-7-30-16-11(15(27)24(16)12(10)17(28)29)19-14(26)13(25)9-5-3-2-4-6-9/h2-6,11,13,16,25H,7-8H2,1H3,(H,19,26)(H,28,29)/t11-,13-,16-/m1/s1 CN1N=NN=C1SCC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](O)C1=CC=CC=C1)C2=O)C(O)=O 24 OLVCFLKTBJRLHI-AXAPSJFSSA-N OFM 3156 C26H38O5S 462.65 4064 4.37 -4.55 55560-96-8 91.67 0 tixocortol -cort- " -INDIGO-08151712112D 35 38 0 0 0 0 0 0 0 0999 V2000 -2.1440 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1440 -4.4640 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4293 -4.0483 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1440 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -4.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -4.4640 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4293 -3.2149 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4293 -5.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -5.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5692 -4.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -4.0483 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7167 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1440 -2.8033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5692 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -3.2149 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4211 -4.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2838 -5.7070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -2.7992 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4211 -3.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -2.3876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -1.9740 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5671 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2818 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5671 -2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2818 -2.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -3.6388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4293 -4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 34 1 6 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 33 1 1 0 0 0 7 13 1 1 0 0 0 7 14 1 0 0 0 0 8 12 1 0 0 0 0 9 15 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 35 1 6 0 0 0 16 14 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 1 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 1 0 0 0 20 23 1 6 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 28 32 1 0 0 0 0 M END " 21-thiol derivative of hydrocortisone f 0 21 5 0 0 3 5 NA 5 2 InChI=1S/C26H38O5S/c1-23(2,3)22(30)32-14-20(29)26(31)11-9-18-17-7-6-15-12-16(27)8-10-24(15,4)21(17)19(28)13-25(18,26)5/h12,17-19,21,28,31H,6-11,13-14H2,1-5H3/t17-,18-,19-,21+,24-,25-,26-/m0/s1 CC(C)(C)C(=O)SCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C 23 BISFDZNIUZIKJD-XDANTLIUSA-N 3157 4103 9007-28-7 chondroitin sulfate f NA 3158 C24H28F3N3O3 463.501 3578 6.22 -5.53 106635-80-7 78.63 1 tafenoquine 2 -quine " -INDIGO-08151712112D 33 35 0 0 0 0 0 0 0 0999 V2000 0.0020 -5.2858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -4.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -5.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7104 -4.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -5.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -6.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -4.4587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7104 -3.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -5.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -6.9358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -5.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -4.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -4.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -5.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -6.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -3.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5703 -5.6993 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2673 -4.5713 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4423 -4.5713 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8558 -2.8026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5703 -3.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5703 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 2 0 0 0 0 10 18 1 0 0 0 0 11 14 1 0 0 0 0 12 19 1 0 0 0 0 12 20 2 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 15 22 2 0 0 0 0 17 22 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 26 21 1 0 0 0 0 22 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 M END " Tafenoquine, an 8-aminoquinoline antimalarial, is active against all the stages of Plasmodium species that include the hypnozoite (dormant stage) in the liver. Studies in vitro with the erythrocytic forms of Plasmodium falciparum suggest that tafenoquine may exert its effect by inhibiting hematin polymerization and inducing apoptotic like death of the parasite. In addition to its effect on the parasite, tafenoquine causes red blood cell shrinkage in vitro. The molecular target of tafenoquine is not known. t 15 9 0 0 3 0 10 NA 6 2 InChI=1S/C24H28F3N3O3/c1-14-11-20(32-4)30-22-18(29-15(2)7-6-10-28)13-19(31-3)23(21(14)22)33-17-9-5-8-16(12-17)24(25,26)27/h5,8-9,11-13,15,29H,6-7,10,28H2,1-4H3 COC1=NC2=C(NC(C)CCCN)C=C(OC)C(OC3=CC(=CC=C3)C(F)(F)F)=C2C(C)=C1 17 2 LBHLFPGPEGDCJG-UHFFFAOYSA-N ONP 3159 C22H29N3O6S 463.55 2218 2.52 -4.12 33817-20-8 128.03 0 pivampicillin -cillin " -INDIGO-08151712112D 33 35 0 0 0 0 0 0 0 0999 V2000 1.4760 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1904 -2.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4760 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7615 -2.7984 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9049 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6530 -2.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7615 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6193 -2.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6530 -1.9734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4780 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0532 -1.5620 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3338 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4780 -1.9734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0615 -3.3819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0483 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3338 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1925 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7647 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0483 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7647 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9069 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6214 -1.5620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9069 -2.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6214 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3359 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0503 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3359 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7647 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0503 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7647 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6530 -1.1484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1740 -1.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5584 -2.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 5 1 0 0 0 0 4 1 1 6 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 9 6 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 13 9 1 0 0 0 0 9 31 1 6 0 0 0 13 10 1 0 0 0 0 10 14 2 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 1 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 17 21 1 0 0 0 0 22 21 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 1 0 0 0 22 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 M END " Pivalate ester analog of AMPICILLIN. f 6 12 4 0 0 4 9 NA 9 2 InChI=1S/C22H29N3O6S/c1-21(2,3)20(29)31-11-30-19(28)15-22(4,5)32-18-14(17(27)25(15)18)24-16(26)13(23)12-9-7-6-8-10-12/h6-10,13-15,18H,11,23H2,1-5H3,(H,24,26)/t13-,14-,15+,18-/m1/s1 CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](NC(=O)[C@H](N)C1=CC=CC=C1)C2=O 21 ZEMIJUDPLILVNQ-ZXFNITATSA-N 3160 C20H41N5O7 463.576 1801 -2.11 -1.42 52093-21-7 199.73 2 micronomicin -micin " -INDIGO-08151712112D 32 34 0 0 0 0 0 0 0 0999 V2000 -1.3553 -2.5045 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7678 -1.7900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5929 -1.7900 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0054 -2.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5929 -3.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7678 -3.2189 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0054 -1.0755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5929 -0.3611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0054 0.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5303 -2.5045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2947 -2.5045 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7072 -3.2189 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5322 -3.2189 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9447 -2.5045 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5322 -1.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7072 -1.7900 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9447 -3.9334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3572 -4.6479 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9447 -5.3624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3572 -6.0768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1822 -6.0768 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5947 -5.3624 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1822 -4.6479 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5947 -3.9334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4197 -5.3624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5947 -6.7913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7697 -6.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8322 -4.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7697 -2.5045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2947 -3.9334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2947 -1.0755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3554 -3.9334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 3 7 1 1 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 10 1 6 0 0 0 11 10 1 6 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 13 17 1 6 0 0 0 18 17 1 6 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 23 24 1 6 0 0 0 22 25 1 1 0 0 0 21 26 1 1 0 0 0 21 27 1 6 0 0 0 25 28 1 0 0 0 0 14 29 1 1 0 0 0 12 30 1 1 0 0 0 16 31 1 1 0 0 0 6 32 1 6 0 0 0 M END " DE 020 & DE 020 eyedrops both consist of KW 1062, benzalkonium chloride, sodium chloride, sodium hydroxide & distilled water pH 7.4; RN given refers to parent cpd; see also record for gentamicin C; structure f 0 20 0 0 0 0 7 NA 12 8 InChI=1S/C20H41N5O7/c1-20(28)8-29-19(14(27)17(20)25-3)32-16-12(23)6-11(22)15(13(16)26)31-18-10(21)5-4-9(30-18)7-24-2/h9-19,24-28H,4-8,21-23H2,1-3H3/t9-,10+,11-,12+,13-,14+,15+,16-,17+,18+,19+,20-/m0/s1 CNC[C@@H]1CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H]2O)O1 12 DNYGXMICFMACRA-XHEDQWPISA-N 3162 C24H24N4O4S 464.54 252 4.37 -5.06 80841-47-0 109.42 0 asulacrine -crine " -INDIGO-08151712112D 33 36 0 0 0 0 0 0 0 0999 V2000 1.0666 -2.3993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0666 -3.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3521 -1.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7790 -3.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3501 -3.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3521 -1.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3623 -2.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7790 -4.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4955 -3.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3501 -4.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3623 -3.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0748 -0.7636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3623 -0.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0768 -1.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4955 -4.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0666 -4.8743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2100 -3.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3623 -4.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0789 -3.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7892 -1.1751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0768 -1.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4955 -5.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2100 -4.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3623 -5.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0789 -4.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7913 -0.7493 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 -6.1108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2100 -6.1108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5057 -1.1607 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0666 -5.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2120 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9172 -1.8752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0922 -1.8752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 8 15 1 0 0 0 0 8 16 2 0 0 0 0 9 17 2 0 0 0 0 10 16 1 0 0 0 0 10 18 2 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 2 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 15 23 2 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 19 25 2 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 22 28 2 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 2 0 0 0 0 29 33 2 0 0 0 0 M END " derivative of amsacrine; structure given in first source f 19 4 1 0 0 1 5 NA 8 3 InChI=1S/C24H24N4O4S/c1-14-7-5-8-16-21(14)27-23-17(9-6-10-18(23)24(29)25-2)22(16)26-19-12-11-15(13-20(19)32-3)28-33(4,30)31/h5-13,28H,1-4H3,(H,25,29)(H,26,27) CNC(=O)C1=CC=CC2=C(NC3=C(OC)C=C(NS(C)(=O)=O)C=C3)C3=CC=CC(C)=C3N=C12 27 TWHSQQYCDVSBRK-UHFFFAOYSA-N 3163 C21H16ClF3N4O3 464.83 2459 5.16 -5.43 284461-73-0 92.35 1 sorafenib 1 -rafenib " -INDIGO-08151712112D 32 34 0 0 0 0 0 0 0 0999 V2000 -4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -8.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -9.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -11.5500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -13.2000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2539 -12.3750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 -12.3750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 17 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 12 28 1 0 0 0 0 28 29 2 0 0 0 0 9 29 1 0 0 0 0 7 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 5 32 1 0 0 0 0 M END " Sorafenib is a kinase inhibitor that decreases tumor cell proliferation in vitro. Sorafenib was shown to inhibit multiple intracellular (c-CRAF, BRAF and mutant BRAF) and cell surface kinases (KIT, FLT-3, RET, RET/PTC, VEGFR-1, VEGFR-2, VEGFR-3, and PDGFR-beta). Several of these kinases are thought to be involved in tumor cell signaling, angiogenesis and apoptosis. Sorafenib inhibited tumor growth of HCC, RCC, and DTC human tumor xenografts in immunocompromised mice. Reductions in tumor angiogenesis were seen in models of HCC and RCC upon sorafenib treatment, and increases in tumor apoptosis were observed in models of hepatocellular carcinoma, renal cell carcinoma, and differentiated thyroid carcinoma. f 17 2 2 0 4 2 6 NA 7 3 InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31) CNC(=O)C1=CC(OC2=CC=C(NC(=O)NC3=CC=C(Cl)C(=C3)C(F)(F)F)C=C2)=CC=N1 23 1 MLDQJTXFUGDVEO-UHFFFAOYSA-N OFP 3532 C36H47N5O4 613.803 1437 3.68 -4.11 150378-17-9 118.03 1 indinavir 6 -navir " -INDIGO-08151712112D 45 49 0 0 0 0 0 0 0 0999 V2000 -2.4995 -2.3869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -1.9734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0706 -2.3869 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7851 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6449 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -1.1484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0706 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6449 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3573 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4995 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7933 -3.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -2.3869 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3573 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0738 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7933 -4.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5098 -3.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0738 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5098 -4.8496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2222 -3.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -2.3869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2222 -4.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5036 -1.9734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7871 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5036 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5036 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7892 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9243 -1.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6388 -0.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9243 -1.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6306 -1.5865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6449 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6449 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3614 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3614 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0738 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0738 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 2 1 0 0 0 0 2 5 2 0 0 0 0 3 1 1 1 0 0 0 3 6 1 0 0 0 0 7 3 1 0 0 0 0 4 8 1 1 0 0 0 4 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 1 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 15 9 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 1 0 0 0 16 22 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 2 0 0 0 0 20 25 1 0 0 0 0 23 26 2 0 0 0 0 24 26 1 0 0 0 0 27 25 1 0 0 0 0 25 28 1 0 0 0 0 27 29 1 6 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 29 33 2 0 0 0 0 30 34 1 0 0 0 0 31 34 1 0 0 0 0 32 35 1 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 35 39 1 0 0 0 0 36 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 2 0 0 0 0 41 43 2 0 0 0 0 42 44 1 0 0 0 0 43 45 1 0 0 0 0 44 45 2 0 0 0 0 M END " A potent and specific HIV protease inhibitor that appears to have good oral bioavailability. f 17 17 2 0 0 2 12 NA 9 4 InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1 CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=C1C=CC=C2 30 4 CBVCZFGXHXORBI-PXQQMZJSSA-N OFM 3164 C21H21ClN2O8 464.86 802 -1.01 -2.94 127-33-3 181.62 1 demeclocycline 19 -cycline " -INDIGO-08151712112D 32 35 0 0 1 0 0 0 0 0999 V2000 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -1.6500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5724 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 2 1 1 0 0 0 4 5 1 0 0 0 0 5 6 1 6 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 6 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 10 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 7 20 1 6 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 5 23 1 0 0 0 0 23 24 1 1 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 27 31 2 0 0 0 0 4 31 1 0 0 0 0 31 32 1 0 0 0 0 M END " The tetracyclines are primarily bacteriostatic and are thought to exert their antimicrobial effect by the inhibition of protein synthesis. The tetracyclines, including demeclocycline have a similar antimicrobial spectrum of activity against a wide range of gram-negative and gram-positive organisms. f 6 8 7 0 1 3 2 NA 10 6 InChI=1S/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,14-15,25-26,28-29,32H,5H2,1-2H3,(H2,23,31)/t6-,7-,14-,15-,21-/m0/s1 CN(C)[C@H]1[C@@H]2C[C@@H]3[C@H](O)C4=C(Cl)C=CC(O)=C4C(=O)C3=C(O)[C@]2(O)C(=O)C(C(N)=O)=C1O 24 12 FMTDIUIBLCQGJB-SEYHBJAFSA-N OFP 3165 C23H21ClN6O3 464.91 1602 0.43 -3.71 61197-73-7 97.33 0 loprazolam -azepam " -INDIGO-08151712112D 33 37 0 0 0 0 0 0 0 0999 V2000 -1.2856 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -1.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -2.1516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -2.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -2.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.9171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -2.1536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -3.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -2.1516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -3.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.3286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1178 -4.1517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -3.8016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -2.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2887 -4.1517 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -0.9171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8302 -4.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.5671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8158 -5.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5528 -4.1640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -3.8016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -2.1536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1014 -5.7976 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5242 -5.8119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2591 -4.5857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -4.6266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -3.3901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.5671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2448 -5.4127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 16 2 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 24 29 2 0 0 0 0 25 30 2 0 0 0 0 25 31 1 0 0 0 0 26 32 1 0 0 0 0 28 33 2 0 0 0 0 29 33 1 0 0 0 0 M CHG 2 25 1 31 -1 M END " f 12 6 5 0 1 3 3 NA 9 0 InChI=1S/C23H21ClN6O3/c1-27-8-10-28(11-9-27)14-19-23(31)29-20-7-6-15(30(32)33)12-17(20)22(25-13-21(29)26-19)16-4-2-3-5-18(16)24/h2-7,12,14H,8-11,13H2,1H3/b19-14- CN1CCN(CC1)\C=C1/N=C2CN=C(C3=CC(=CC=C3N2C1=O)[N+]([O-])=O)C1=C(Cl)C=CC=C1 29 UTEFBSAVJNEPTR-RGEXLXHISA-N 3675 C43H65N5O10 812.018 2581 3.75 -4.46 191114-48-4 171.85 2 telithromycin 1 -mycin " -INDIGO-08151712112D 61 65 0 0 0 0 0 0 0 0999 V2000 3.7358 -9.4624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5231 -8.6644 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5231 -7.5290 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5492 -9.2332 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4728 -8.6644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4969 -6.9602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5492 -6.9602 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5492 -10.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5733 -8.6644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4728 -7.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4969 -6.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5492 -6.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5733 -7.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2632 -10.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5995 -9.2332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1869 -7.1157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2109 -5.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5733 -6.7045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5995 -6.9602 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5995 -10.0577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3744 -8.6644 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2109 -4.8979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5995 -6.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3744 -7.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3744 -9.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3503 -9.2332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9250 -4.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3503 -6.9602 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3503 -10.0577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3262 -8.6644 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9250 -3.6622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6363 -6.5469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7615 -6.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3262 -7.5290 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0402 -9.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2723 -3.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6083 -3.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6363 -5.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0402 -7.1157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5403 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3710 -2.3855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7543 -7.5290 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8263 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4662 -7.1157 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7543 -8.3535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8263 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1102 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4662 -6.2912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1823 -7.5290 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4662 -8.7647 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1102 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3962 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8963 -7.1157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1823 -8.3535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4662 -9.5892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3962 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6104 -7.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8963 -6.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5231 -6.7045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0402 -7.9402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3744 -7.8400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 7 3 1 0 0 0 0 3 59 1 6 0 0 0 4 8 1 1 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 6 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 13 18 2 0 0 0 0 19 13 1 0 0 0 0 15 20 2 0 0 0 0 21 15 1 0 0 0 0 17 22 1 0 0 0 0 19 23 1 1 0 0 0 19 24 1 0 0 0 0 21 25 1 1 0 0 0 21 26 1 0 0 0 0 21 61 1 1 0 0 0 22 27 1 0 0 0 0 28 24 1 0 0 0 0 26 29 2 0 0 0 0 30 26 1 0 0 0 0 27 31 1 0 0 0 0 28 32 1 6 0 0 0 28 33 1 1 0 0 0 34 28 1 0 0 0 0 30 34 1 0 0 0 0 30 35 1 6 0 0 0 31 36 1 0 0 0 0 31 37 1 0 0 0 0 32 38 1 0 0 0 0 34 39 1 1 0 0 0 36 40 2 0 0 0 0 37 41 2 0 0 0 0 42 39 1 6 0 0 0 40 41 1 0 0 0 0 40 43 1 0 0 0 0 44 42 1 0 0 0 0 42 45 1 0 0 0 0 42 60 1 1 0 0 0 43 46 1 0 0 0 0 43 47 2 0 0 0 0 44 48 1 1 0 0 0 49 44 1 0 0 0 0 50 45 1 0 0 0 0 46 51 2 0 0 0 0 47 52 1 0 0 0 0 49 53 1 6 0 0 0 49 54 1 0 0 0 0 50 54 1 0 0 0 0 50 55 1 6 0 0 0 51 56 1 0 0 0 0 52 56 2 0 0 0 0 53 57 1 0 0 0 0 53 58 1 0 0 0 0 M END " a ketolide; semisynthetic derivative of erythromycin with cycling of the C11-12 positions to form a carbamate ring to avoid acquired resistance to macrolides; binds 70S bacterial rRNA, specifically to the 23S part (23S RIBOSOMAL RNA), preventing protein synthesis f 8 31 4 0 0 4 11 NA 15 1 InChI=1S/C43H65N5O10/c1-12-33-43(8)37(48(41(53)58-43)19-14-13-18-47-23-31(45-24-47)30-16-15-17-44-22-30)27(4)34(49)25(2)21-42(7,54-11)38(28(5)35(50)29(6)39(52)56-33)57-40-36(51)32(46(9)10)20-26(3)55-40/h15-17,22-29,32-33,36-38,40,51H,12-14,18-21H2,1-11H3/t25-,26-,27+,28+,29-,32+,33-,36-,37-,38-,40+,42-,43-/m1/s1 CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCN3C=NC(=C3)C3=CN=CC=C3)C(=O)O[C@]12C)OC 29 1 LJVAJPDWBABPEJ-PNUFFHFMSA-N OFM 3166 C21H27N3O7S 465.52 280 2.06 -3.58 50972-17-3 137.26 0 bacampicillin -cillin " -INDIGO-08151712112D 33 35 0 0 0 0 0 0 0 0999 V2000 1.4760 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1904 -2.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4760 -4.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7615 -2.7984 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9049 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6530 -2.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7615 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9049 -4.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6193 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6530 -1.9734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4780 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0532 -1.5620 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6193 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4780 -1.9734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0615 -3.3818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3338 -4.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6193 -5.2734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1925 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0482 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9069 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7647 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6214 -1.5620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9069 -2.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6214 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3358 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0503 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3358 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7647 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0503 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7647 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6530 -1.1484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1740 -1.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5584 -2.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 5 2 1 0 0 0 0 4 1 1 6 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 10 6 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 31 1 6 0 0 0 14 11 1 0 0 0 0 11 15 2 0 0 0 0 13 16 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 1 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 22 20 1 0 0 0 0 20 23 2 0 0 0 0 22 24 1 1 0 0 0 22 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 M END " ester prodrug that is hydrolyzed to ampicillin after its absorption from the gastrointestinal tract; RN given refers to parent cpd; structure t 6 11 4 0 0 4 10 NA 10 2 InChI=1S/C21H27N3O7S/c1-5-29-20(28)31-11(2)30-19(27)15-21(3,4)32-18-14(17(26)24(15)18)23-16(25)13(22)12-9-7-6-8-10-12/h6-11,13-15,18H,5,22H2,1-4H3,(H,23,25)/t11?,13-,14-,15+,18-/m1/s1 CCOC(=O)OC(C)OC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](NC(=O)[C@H](N)C1=CC=CC=C1)C2=O 22 PFOLLRNADZZWEX-FFGRCDKISA-N OFM 3167 C23H31NO7S 465.56 2538 0.18 -4.2 60325-46-4 130 0 sulprostone -prost- " -INDIGO-08151712112D 32 33 0 0 0 0 0 0 0 0999 V2000 -1.4698 -2.8905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1843 -3.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7533 -3.3041 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8987 -2.8905 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0717 -2.7984 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5159 -4.0758 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6132 -3.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8987 -2.0656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0717 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5814 -3.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0010 -4.7432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3153 -4.0758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3276 -2.8905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6428 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3757 -3.0768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0421 -3.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4678 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7545 -2.8905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0421 -4.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1822 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4710 -3.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7545 -4.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8967 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4710 -4.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6111 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3256 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0400 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3256 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7565 -1.5620 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4710 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1680 -0.8455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3430 -0.8455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 4 2 1 0 0 0 0 3 1 1 6 0 0 0 3 5 1 0 0 0 0 6 3 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 6 0 0 0 5 9 1 1 0 0 0 5 10 1 0 0 0 0 6 11 1 1 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 29 32 2 0 0 0 0 M END " f 6 11 6 0 0 2 11 NA 8 3 InChI=1S/C23H31NO7S/c1-32(29,30)24-23(28)12-8-3-2-7-11-19-20(22(27)15-21(19)26)14-13-17(25)16-31-18-9-5-4-6-10-18/h2,4-7,9-10,13-14,17,19-20,22,25,27H,3,8,11-12,15-16H2,1H3,(H,24,28)/b7-2-,14-13+/t17-,19-,20-,22-/m1/s1 CS(=O)(=O)NC(=O)CCC\C=C/C[C@@H]1[C@@H](\C=C\[C@@H](O)COC2=CC=CC=C2)[C@H](O)CC1=O 18 UQZVCDCIMBLVNR-TWYODKAFSA-N 3169 C23H29ClFN3O4 465.95 660 3.92 -4.59 81098-60-4 86.05 0 cisapride -pride " -INDIGO-08151712112D 34 36 0 0 0 0 0 0 0 0999 V2000 -4.2429 -2.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9573 -2.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9573 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2429 -4.0956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5284 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5284 -2.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6718 -4.0955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6718 -2.4455 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8139 -4.0955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0994 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8139 -2.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8139 -1.6205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0994 -2.8580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3850 -2.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6705 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3850 -1.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6705 -2.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0440 -2.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0440 -1.6205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7584 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4729 -1.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1874 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9018 -1.6205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9018 -2.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1874 -2.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1874 -3.6831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9018 -4.0956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6163 -3.6831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6163 -2.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9018 -4.9206 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0994 -2.0330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6705 -3.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0440 -4.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3850 -3.2705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 3 7 1 0 0 0 0 2 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 14 13 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 15 19 1 0 0 0 0 14 16 1 0 0 0 0 17 14 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 24 25 2 0 0 0 0 24 29 1 0 0 0 0 27 30 1 0 0 0 0 14 31 1 0 0 0 0 17 32 1 0 0 0 0 32 33 1 0 0 0 0 17 34 1 0 0 0 0 M END " A substituted benzamide used for its prokinetic properties. It is used in the management of gastroesophageal reflux disease, functional dyspepsia, and other disorders associated with impaired gastrointestinal motility. (Martindale The Extra Pharmacopoeia, 31st ed) t 12 10 1 0 2 1 9 NA 7 2 InChI=1S/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29) COC1CN(CCCOC2=CC=C(F)C=C2)CCC1NC(=O)C1=C(OC)C=C(N)C(Cl)=C1 18 DCSUBABJRXZOMT-UHFFFAOYSA-N OFM 3170 C12H14N6O10S2 466.4 521 -1.67 -3.17 87638-04-8 253.9 1 carumonam -monam " -INDIGO-08151712112D 30 31 0 0 0 0 0 0 0 0999 V2000 0.0041 -4.2662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7103 -4.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 -3.4412 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7103 -5.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -4.2662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5875 -2.8578 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5814 -2.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 -5.9510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -5.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4125 -2.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -2.2744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4064 -2.8578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7185 -5.5396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0778 -5.4474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6930 -6.7228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1249 -3.2713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -1.4494 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4330 -5.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7616 -5.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5241 -6.7228 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8332 -2.8455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4156 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8271 -1.4494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7063 -1.0256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1474 -5.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5456 -5.6972 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5456 -3.2590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8332 -2.0205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8619 -5.9510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1474 -4.7146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 1 1 6 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 6 0 0 0 6 11 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 2 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 19 20 1 0 0 0 0 19 26 1 0 0 0 0 21 27 1 0 0 0 0 21 28 2 0 0 0 0 25 29 1 0 0 0 0 25 30 2 0 0 0 0 M END " f 3 4 5 0 0 5 9 NA 16 5 InChI=1S/C12H14N6O10S2/c13-11-15-4(3-29-11)7(17-28-2-6(19)20)9(21)16-8-5(1-27-12(14)23)18(10(8)22)30(24,25)26/h3,5,8H,1-2H2,(H2,13,15)(H2,14,23)(H,16,21)(H,19,20)(H,24,25,26)/b17-7-/t5-,8+/m1/s1 NC(=O)OC[C@@H]1[C@H](NC(=O)C(=N/OCC(O)=O)\C2=CSC(N)=N2)C(=O)N1S(O)(=O)=O 19 UIMOJFJSJSIGLV-JNHMLNOCSA-N 3171 C19H23N4O6PS 466.45 308 -0.62 -4.07 22457-89-2 155.94 0 benfotiamine " -INDIGO-08151712112D 31 32 0 0 0 0 0 0 0 0999 V2000 1.0038 3.6356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2893 3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2893 2.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0038 1.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7182 2.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7182 3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0038 1.1606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7182 0.7481 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2893 0.7481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7182 -0.0769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4327 -0.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0038 -0.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2893 -0.0769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4252 -0.4894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1396 -0.0769 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.4327 -1.3144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1472 -0.0769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8617 -0.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1472 0.7481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8617 1.1606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5761 -0.0769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2906 1.1606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5761 0.7481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2906 -0.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0051 -0.0769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0051 0.7481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7195 1.1606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2906 -1.3145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8541 0.3356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5521 -0.7914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7271 0.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 18 21 1 0 0 0 0 23 21 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 22 26 2 0 0 0 0 26 27 1 0 0 0 0 24 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 2 0 0 0 0 M END " f 10 5 4 0 0 2 10 NA 10 3 InChI=1S/C19H23N4O6PS/c1-13(23(12-24)11-16-10-21-14(2)22-18(16)20)17(8-9-29-30(26,27)28)31-19(25)15-6-4-3-5-7-15/h3-7,10,12H,8-9,11H2,1-2H3,(H2,20,21,22)(H2,26,27,28)/b17-13- C\C(N(CC1=CN=C(C)N=C1N)C=O)=C(/CCOP(O)(O)=O)SC(=O)C1=CC=CC=C1 18 BTNNPSLJPBRMLZ-LGMDPLHJSA-N 3173 C22H30N2O5S2 466.61 2474 1.05 -4.2 83647-97-6 95.94 0 spirapril -pril " -INDIGO-08151712112D 31 33 0 0 0 0 0 0 0 0999 V2000 -1.5968 -1.5681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1474 -2.3870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5968 -0.7431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3133 -1.9796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5671 -1.9755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1474 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0973 -1.7257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3133 -2.8046 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2815 -2.3870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5845 -2.3931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5968 -3.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0973 -3.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9960 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2815 -3.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0677 -1.7257 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0677 -3.0605 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8823 -2.8046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5968 -4.0431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7104 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9960 -3.7933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5671 -3.7933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8538 -1.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8538 -2.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4249 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7104 -3.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4249 -1.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1414 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4249 -3.7933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1414 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8538 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8538 -1.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 1 0 0 0 4 7 1 0 0 0 0 8 4 1 0 0 0 0 9 5 1 1 0 0 0 7 10 1 0 0 0 0 8 11 1 6 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 2 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 14 21 2 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 22 23 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 27 30 2 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 M END " f 6 13 3 0 0 3 10 NA 7 2 InChI=1S/C22H30N2O5S2/c1-3-29-21(28)17(10-9-16-7-5-4-6-8-16)23-15(2)19(25)24-14-22(30-11-12-31-22)13-18(24)20(26)27/h4-8,15,17-18,23H,3,9-14H2,1-2H3,(H,26,27)/t15-,17-,18-/m0/s1 CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(O)=O)SCCS2 19 HRWCVUIFMSZDJS-SZMVWBNQSA-N OFM 3172 3698 1319-91-1 calcium iodobehenate f NA 3175 C24H31ClO7 466.96 1611 3.34 -4.83 82034-46-6 99.13 0 loteprednol etabonate 12 -pred- " -INDIGO-08151712112D 35 38 0 0 0 0 0 0 0 0999 V2000 1.4232 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -1.9740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8525 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -2.7992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -2.3897 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4211 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5671 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -1.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -3.2231 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7167 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4211 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2818 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -3.6388 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4293 -2.3897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8525 -0.7372 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4293 -3.2231 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7167 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1440 -1.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1440 -3.6388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4293 -4.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1440 -2.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1440 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -4.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5692 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5692 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2838 -4.8818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -2.8136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4293 -4.0483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -4.0483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 1 1 6 0 0 0 3 6 1 1 0 0 0 7 3 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 1 0 0 0 13 7 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 13 35 1 6 0 0 0 19 14 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 18 33 1 1 0 0 0 21 19 1 0 0 0 0 19 23 1 1 0 0 0 21 24 1 0 0 0 0 21 34 1 6 0 0 0 22 25 1 0 0 0 0 24 26 1 1 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 25 27 1 0 0 0 0 27 29 2 0 0 0 0 28 30 2 0 0 0 0 29 31 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 M END " An androstadiene derivative corticosteroid that is used as an ANTI-ALLERGIC AGENT for the treatment of inflammatory and allergic eye conditions. f 0 17 7 0 1 3 7 NA 7 1 InChI=1S/C24H31ClO7/c1-4-30-21(29)32-24(20(28)31-13-25)10-8-17-16-6-5-14-11-15(26)7-9-22(14,2)19(16)18(27)12-23(17,24)3/h7,9,11,16-19,27H,4-6,8,10,12-13H2,1-3H3/t16-,17-,18-,19+,22-,23-,24-/m0/s1 CCOC(=O)O[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C)C(=O)OCCl 26 12 DMKSVUSAATWOCU-HROMYWEYSA-N OFP 3177 C22H25N7O5 467.486 986 1.22 -3.9 80576-83-6 207.3 1 edatrexate -trexate " -INDIGO-08151712112D 34 36 0 0 0 0 0 0 0 0999 V2000 -4.6429 -2.3829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6429 -3.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3553 -3.6235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -4.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -3.2079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3553 -4.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -4.8702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6429 -4.8702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5057 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0698 -4.8681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5057 -4.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7913 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0768 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0768 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3624 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3624 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3624 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 -1.9735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9264 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6409 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9264 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3553 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0698 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3553 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 14 13 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 26 24 1 6 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 2 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 M END " t 12 7 3 0 0 3 10 NA 12 5 InChI=1S/C22H25N7O5/c1-2-11(9-14-10-25-19-17(26-14)18(23)28-22(24)29-19)12-3-5-13(6-4-12)20(32)27-15(21(33)34)7-8-16(30)31/h3-6,10-11,15H,2,7-9H2,1H3,(H,27,32)(H,30,31)(H,33,34)(H4,23,24,25,28,29)/t11?,15-/m0/s1 CCC(CC1=CN=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O 21 FSIRXIHZBIXHKT-MHTVFEQDSA-N 3178 C18H37N5O9 467.52 2684 -3.44 -0.94 32986-56-4 268.17 2 tobramycin 80 -mycin " -INDIGO-08151712112D 34 36 0 0 0 0 0 0 0 0999 V2000 1.4268 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.9734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2641 -2.0410 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0021 -1.5620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7124 -2.7984 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2641 -2.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9765 -1.6295 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0021 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7185 -1.9734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4268 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9765 -3.2795 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9765 -0.8045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6930 -2.0410 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4330 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7185 -2.7984 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9765 -4.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6930 -2.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4075 -1.6295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2662 -2.0451 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4330 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6910 -4.5160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4075 -3.2795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2662 -2.8701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9806 -1.6357 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9806 -3.2836 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9806 -0.8107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6951 -2.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9806 -4.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6951 -2.8701 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6951 -4.5201 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4095 -3.2836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2641 -1.2180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5517 -2.4586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 6 0 0 0 2 1 1 1 0 0 0 4 2 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 7 3 1 0 0 0 0 3 33 1 1 0 0 0 4 8 1 6 0 0 0 9 4 1 0 0 0 0 5 10 1 6 0 0 0 5 11 1 0 0 0 0 12 6 1 0 0 0 0 7 13 1 6 0 0 0 14 7 1 0 0 0 0 9 15 1 1 0 0 0 16 9 1 0 0 0 0 16 11 1 0 0 0 0 12 17 1 1 0 0 0 18 12 1 0 0 0 0 18 14 1 0 0 0 0 14 19 1 1 0 0 0 20 15 1 1 0 0 0 16 21 1 6 0 0 0 17 22 1 0 0 0 0 18 23 1 6 0 0 0 20 24 1 0 0 0 0 25 20 1 0 0 0 0 20 34 1 6 0 0 0 26 24 1 0 0 0 0 25 27 1 1 0 0 0 25 28 1 0 0 0 0 26 29 1 6 0 0 0 30 26 1 0 0 0 0 30 28 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 1 0 0 0 M END " An aminoglycoside, broad-spectrum antibiotic produced by Streptomyces tenebrarius. It is effective against gram-negative bacteria, especially the PSEUDOMONAS species. It is a 10% component of the antibiotic complex, NEBRAMYCIN, produced by the same species. f 0 18 0 0 0 0 6 NA 14 10 InChI=1S/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1 NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O 12 75 NLVFBUXFDBBNBW-PBSUHMDJSA-N OFP 3179 C29H41NO4 467.65 434 3.99 -4.44 52485-79-7 62.16 0 buprenorphine 145 -orphine " -INDIGO-08151712112D 37 43 0 0 0 0 0 0 0 0999 V2000 0.9952 -6.3992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9952 -7.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5816 -5.6866 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2416 -5.6866 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9972 -4.9740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0102 -5.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6512 -4.9514 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0669 -6.1535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7119 -4.5624 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5897 -4.2409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4055 -4.5931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2355 -4.2409 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4826 -4.9514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0648 -4.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8962 -5.6641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4266 -4.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7119 -3.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6088 -4.0443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6512 -3.5283 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8962 -4.2409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0648 -2.5699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7276 -5.6641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1412 -4.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4266 -5.8279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1412 -5.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2375 -2.8075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4826 -3.5283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7276 -4.2409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1412 -6.3787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1433 -4.9514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4771 -2.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4771 -1.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4771 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1897 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2416 -6.5118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1741 -3.5283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5706 -5.5678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 6 0 0 0 4 3 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 7 4 1 0 0 0 0 4 8 1 0 0 0 0 4 35 1 1 0 0 0 5 9 1 6 0 0 0 5 10 1 0 0 0 0 5 37 1 1 0 0 0 6 11 1 0 0 0 0 12 7 1 0 0 0 0 7 13 1 6 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 1 0 0 0 9 18 1 6 0 0 0 12 10 1 1 0 0 0 12 11 1 0 0 0 0 12 19 1 0 0 0 0 13 15 2 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 19 26 1 0 0 0 0 19 27 1 0 0 0 0 19 36 1 6 0 0 0 20 27 1 0 0 0 0 20 28 2 0 0 0 0 21 26 1 0 0 0 0 22 29 1 0 0 0 0 22 30 2 0 0 0 0 26 31 1 0 0 0 0 28 30 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 33 34 1 0 0 0 0 M END " A derivative of the opioid alkaloid THEBAINE that is a more potent and longer lasting analgesic than MORPHINE. It appears to act as a partial agonist at mu and kappa opioid receptors and as an antagonist at delta receptors. The lack of delta-agonist activity has been suggested to account for the observation that buprenorphine tolerance may not develop with chronic use. f 6 23 0 0 0 0 5 NA 5 2 InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21-,24-,26+,27-,28+,29-/m1/s1 CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=CC=C(O)C5=C4[C@@]3(CCN1CC1CC1)[C@H]2O5 28 74 RMRJXGBAOAMLHD-IHFGGWKQSA-N OFP 452 C3H3BrF4 194.955 3457 1.55 -1.36 679-84-5 0 halopropane " -INDIGO-08151712092D 8 7 0 0 0 0 0 0 0 0999 V2000 2.4750 -1.4289 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -2.1434 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 -0.3020 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 -1.1270 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 M END " f 0 3 0 0 5 0 2 NA 0 0 InChI=1S/C3H3BrF4/c4-1-3(7,8)2(5)6/h2H,1H2 FC(F)C(F)(F)CBr 0 YVWGMAFXEJHFRO-UHFFFAOYSA-N 3180 C28H41N3O3 467.654 3407 4.72 -4.66 126-27-2 64.09 0 oxetacaine -caine " -INDIGO-08151712112D 34 35 0 0 0 0 0 0 0 0999 V2000 -3.2201 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5036 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9264 -3.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9346 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2201 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5036 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9264 -4.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0747 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6409 -4.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2120 -4.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6409 -5.6972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2120 -5.6992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3541 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -1.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9264 -6.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3541 -1.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -1.7135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9285 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9285 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6409 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6409 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 2 0 0 0 0 32 34 2 0 0 0 0 33 34 1 0 0 0 0 M END " isolated from bioactive leaf extracts of Rollinia mucosa f 12 14 2 0 0 2 12 NA 6 1 InChI=1S/C28H41N3O3/c1-27(2,19-23-13-9-7-10-14-23)29(5)25(33)21-31(17-18-32)22-26(34)30(6)28(3,4)20-24-15-11-8-12-16-24/h7-16,32H,17-22H2,1-6H3 CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)CC1=CC=CC=C1)C(C)(C)CC1=CC=CC=C1 16 FTLDJPRFCGDUFH-UHFFFAOYSA-N 3181 C28H41N3O3 467.654 2681 4.7 -4.9 55837-29-1 61.88 1 tiropramide " -INDIGO-08151712112D 34 35 0 0 0 0 0 0 0 0999 V2000 1.7861 -3.5456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 -3.9589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -3.9589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -3.5456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 -1.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2142 -3.5456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -2.7211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -3.9589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2142 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2142 -2.7211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9282 -3.9589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -2.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -3.5456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9282 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2142 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9282 -4.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6443 -3.5456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -2.7211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6422 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9282 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6443 -5.1946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3563 -3.9589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7841 -2.3099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3563 -4.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4981 -2.7211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2121 -2.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9262 -2.7211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6402 -2.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9262 -3.5456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3563 -2.7211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6402 -3.9589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 2 0 0 0 0 21 26 1 0 0 0 0 24 27 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 M END " t 12 14 2 0 0 2 15 NA 6 1 InChI=1S/C28H41N3O3/c1-5-18-31(19-6-2)28(33)26(29-27(32)24-12-10-9-11-13-24)22-23-14-16-25(17-15-23)34-21-20-30(7-3)8-4/h9-17,26H,5-8,18-22H2,1-4H3,(H,29,32) CCCN(CCC)C(=O)C(CC1=CC=C(OCCN(CC)CC)C=C1)NC(=O)C1=CC=CC=C1 16 FDBWMYOFXWMGEY-UHFFFAOYSA-N 3183 C23H16O11 468.37 741 1.48 -4.12 16110-51-3 165.89 1 cromoglicic acid 21 -cromil " -INDIGO-08151712112D 34 37 0 0 0 0 0 0 0 0999 V2000 -2.7107 -1.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4252 -1.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4252 -2.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7107 -3.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9962 -2.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9962 -1.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2818 -1.3554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4252 -0.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1396 -0.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1396 -1.3553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7107 -0.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9962 -0.1178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8541 -0.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5686 -0.5303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8541 0.7072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5673 -1.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1472 -1.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8616 -1.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1472 -0.5304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5761 -1.3554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2906 -1.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2906 -2.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0051 -3.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7196 -2.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7195 -1.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0051 -1.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0051 -0.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7195 -0.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4340 -0.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4340 -1.3554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2906 -0.1179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1485 -0.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8629 -0.5303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1485 0.7072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 10 2 1 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 7 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 30 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 27 31 2 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 M END " A chromone complex that acts by inhibiting the release of chemical mediators from sensitized mast cells. It is used in the prophylactic treatment of both allergic and exercise-induced asthma, but does not affect an established asthmatic attack. f 12 3 8 0 0 4 8 NA 11 3 InChI=1S/C23H16O11/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30) OC(COC1=CC=CC2=C1C(=O)C=C(O2)C(O)=O)COC1=C2C(=O)C=C(OC2=CC=C1)C(O)=O 26 21 IMZMKUWMOSJXDT-UHFFFAOYSA-N OFP 3184 C16H12N4O9S2 468.41 2567 -1.47 -3.3 1934-21-0 208.81 1 tartrazine " -INDIGO-08151712112D 31 33 0 0 0 0 0 0 0 0999 V2000 1.4690 -4.5460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9964 -3.8709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2623 -3.0996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1657 -3.8709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6097 -2.5942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9764 -2.6863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5483 -4.2821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0737 -3.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9764 -1.8618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6924 -3.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2623 -3.8709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7877 -2.6863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6924 -1.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4065 -2.6863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9764 -4.2821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5017 -3.0996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7877 -1.8618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4065 -1.8618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9764 -5.1066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6904 -3.8709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1205 -1.4506 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6904 -5.5199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4065 -4.2821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5317 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7072 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8345 -1.8618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4065 -5.1066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1205 -5.5199 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.5317 -6.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7072 -6.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8345 -5.1066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 8 2 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 21 24 2 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 22 27 2 0 0 0 0 23 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 M END " An anionic, hydrophilic azo dye with an orange-yellow color used in fabrics, foods and cosmetics, and as a biological stain. f 15 0 1 0 0 1 6 NA 13 4 InChI=1S/C16H12N4O9S2/c21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29/h1-8,21H,(H,22,23)(H,24,25,26)(H,27,28,29)/b18-17+ OC(=O)C1=NN(C(O)=C1\N=N\C1=CC=C(C=C1)S(O)(=O)=O)C1=CC=C(C=C1)S(O)(=O)=O 23 KPIQXPLWZCDIHI-ISLYRVAYSA-N 3311 C25H31F3O5S 500.57 1225 4.03 -4.64 80474-14-2 80.67 1 fluticasone propionate 214 -olone " -INDIGO-08151712112D 39 42 0 0 0 0 0 0 0 0999 V2000 2.9677 -4.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2526 -4.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2526 -5.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9677 -6.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6828 -5.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6828 -4.8812 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3977 -6.1188 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1127 -5.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1127 -4.8812 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3977 -4.4688 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8276 -4.4688 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8276 -3.6437 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1127 -3.2312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3977 -3.6437 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6828 -4.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1127 -4.0562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8276 -2.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3977 -5.2937 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8276 -5.2937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6115 -4.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0974 -4.0562 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6115 -3.3870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5377 -6.1188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3977 -2.8188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6832 -3.2312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4365 -3.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1509 -2.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8654 -3.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5799 -2.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6115 -2.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1509 -2.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3259 -2.1495 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8970 -2.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3259 -1.3245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0404 -0.9120 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.9224 -4.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4714 -4.7916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9852 -6.8332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8102 -6.8332 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 6 15 1 1 0 0 0 9 16 1 1 0 0 0 12 17 1 1 0 0 0 10 18 1 6 0 0 0 11 19 1 6 0 0 0 11 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 12 22 1 0 0 0 0 3 23 2 0 0 0 0 14 24 1 6 0 0 0 14 25 1 1 0 0 0 22 26 1 6 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 22 30 1 1 0 0 0 27 31 2 0 0 0 0 30 32 1 0 0 0 0 30 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 21 36 1 6 0 0 0 21 37 1 1 0 0 0 7 39 1 6 0 0 0 7 38 1 1 0 0 0 M END " A STEROID with GLUCOCORTICOID RECEPTOR activity that is used to manage the symptoms of ASTHMA; ALLERGIC RHINITIS, and ATOPIC DERMATITIS. It has received approval to be used in combination with salmeterol. f 0 18 7 0 3 3 6 NA 5 1 InChI=1S/C25H31F3O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15+,16+,18+,19+,22+,23+,24+,25+/m1/s1 CCC(=O)O[C@@]1([C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(=O)SCF 24 186 WMWTYOKRWGGJOA-CENSZEJFSA-N OFP 3186 C27H30F2N2O3 468.545 1595 5.21 -4.84 101477-55-8 34.17 1 lomerizine -izine " -INDIGO-08151712112D 34 37 0 0 0 0 0 0 0 0999 V2000 -1.7872 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5037 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0747 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5037 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0747 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -5.2734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6449 -5.6870 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -0.7370 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6449 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 28 2 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 27 31 2 0 0 0 0 28 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 M END " used to treat migraines f 18 9 0 0 2 0 8 NA 5 0 InChI=1S/C27H30F2N2O3/c1-32-24-13-8-21(26(33-2)27(24)34-3)18-30-14-16-31(17-15-30)25(19-4-9-22(28)10-5-19)20-6-11-23(29)12-7-20/h4-13,25H,14-18H2,1-3H3 COC1=C(OC)C(OC)=C(CN2CCN(CC2)C(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)C=C1 22 JQSAYKKFZOSZGJ-UHFFFAOYSA-N 3187 C28H28N4O3 468.557 3533 4.32 -3.99 169939-94-0 68.5 0 ruboxistaurin " -INDIGO-08151712112D 36 41 0 0 0 0 0 0 0 0999 V2000 -1.6459 -2.0328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8209 -2.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4094 -2.7453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4094 -1.3184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4156 -2.7453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1259 -3.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4156 -1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1239 -3.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5528 -3.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1259 -3.9797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9990 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5528 -3.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1239 -3.9797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5528 -3.9797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2673 -2.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8384 -4.3933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5528 -3.9797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2694 -2.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8384 -4.3933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2673 -4.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9818 -3.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8384 -5.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2694 -4.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9818 -3.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8384 -5.2183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9818 -3.9797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1280 -5.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9818 -3.9797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1259 -5.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4156 -5.2162 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4135 -5.2183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1924 -6.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5220 -6.4589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2283 -6.0331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5220 -7.2839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4156 -4.3912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 2 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 14 20 2 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 19 1 0 0 0 0 17 23 2 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 21 26 2 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 24 28 2 0 0 0 0 25 29 1 0 0 0 0 30 27 1 0 0 0 0 29 31 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 1 0 0 0 30 36 1 1 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 M END " inhibits protein kinase C beta f 16 8 4 0 0 2 2 NA 7 1 InChI=1S/C28H28N4O3/c1-30(2)15-18-11-12-31-16-21(19-7-3-5-9-23(19)31)25-26(28(34)29-27(25)33)22-17-32(13-14-35-18)24-10-6-4-8-20(22)24/h3-10,16-18H,11-15H2,1-2H3,(H,29,33,34)/t18-/m0/s1 CN(C)C[C@@H]1CCN2C=C(C3=CC=CC=C23)C2=C(C(=O)NC2=O)C2=CN(CCO1)C1=CC=CC=C21 31 ZCBUQCWBWNUWSU-SFHVURJKSA-N 3188 C28H36O6 468.59 680 7.03 -6.32 30299-08-2 93.06 1 clinofibrate -fibrate " -INDIGO-08151712112D 34 36 0 0 0 0 0 0 0 0999 V2000 0.6187 -0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0957 -1.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0957 -2.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6187 -2.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3332 -2.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3332 -1.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0957 -2.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3332 -2.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8102 -2.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5247 -2.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5247 -3.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8102 -4.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0957 -3.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3332 -3.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0477 -4.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7622 -3.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7622 -2.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0477 -2.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4767 -4.2134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1911 -3.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2392 -4.2134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9536 -3.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6681 -3.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9056 -3.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1911 -2.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9056 -4.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9056 -5.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9056 -2.5634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6201 -3.8009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9536 -2.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6681 -4.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6681 -5.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3826 -3.8009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6681 -2.5634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 8 14 1 0 0 0 0 8 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 11 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 26 27 1 0 0 0 0 24 28 2 0 0 0 0 24 29 1 0 0 0 0 22 30 1 0 0 0 0 22 31 1 0 0 0 0 31 32 1 0 0 0 0 23 33 1 0 0 0 0 23 34 2 0 0 0 0 M END " f 12 14 2 0 0 2 10 NA 6 2 InChI=1S/C28H36O6/c1-5-26(3,24(29)30)33-22-14-10-20(11-15-22)28(18-8-7-9-19-28)21-12-16-23(17-13-21)34-27(4,6-2)25(31)32/h10-17H,5-9,18-19H2,1-4H3,(H,29,30)(H,31,32) CCC(C)(OC1=CC=C(C=C1)C1(CCCCC1)C1=CC=C(OC(C)(CC)C(O)=O)C=C1)C(O)=O 18 BMOVQUBVGICXQN-UHFFFAOYSA-N 3190 C27H36N2O5 468.594 3312 3.07 -4.36 155974-00-8 60.47 0 ivabradine 3 -bradine " -INDIGO-08151712112D 34 37 0 0 0 0 0 0 0 0999 V2000 -1.7319 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0174 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4463 -1.9734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3009 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0174 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2713 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4463 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4135 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2713 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9858 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1280 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9858 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7002 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8424 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7002 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4147 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8424 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1556 -2.7350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4147 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1291 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1280 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5569 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9847 -2.7350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1291 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2713 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2713 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9878 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9878 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7002 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7002 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4147 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4147 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1291 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1291 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 1 1 6 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 M END " Ivabradine is a pure heart rate lowering agent, acting by selective and specific inhibition of the cardiac pacemaker If current that controls the spontaneous diastolic depolarisation in the sinus node and regulates heart rate. The cardiac effects are specific to the sinus node with no effect on intra-atrial, atrioventricular or intraventricular conduction times, nor on myocardial contractility or ventricular repolarisation. f 12 14 1 0 0 1 10 NA 7 0 InChI=1S/C27H36N2O5/c1-28(17-21-11-20-14-25(33-4)26(34-5)16-22(20)21)8-6-9-29-10-7-18-12-23(31-2)24(32-3)13-19(18)15-27(29)30/h12-14,16,21H,6-11,15,17H2,1-5H3/t21-/m1/s1 COC1=C(OC)C=C2[C@@H](CN(C)CCCN3CCC4=CC(OC)=C(OC)C=C4CC3=O)CC2=C1 21 1 ACRHBAYQBXXRTO-OAQYLSRUSA-N ONP 4164 C14H26CaO16 490.424 4433 29039-00-7 161.51 calcium glucoheptonate 1 f NA 1 3191 C30H48N2O2 468.726 3276 8.6 -6.54 2691-45-4 24.94 1 diethylaminoethoxyhexestrol -estr- " -INDIGO-08151712112D 34 35 0 0 0 0 0 0 0 0999 V2000 -0.3562 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3594 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3594 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0739 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3594 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0739 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3594 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7883 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0739 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7883 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0739 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 29 33 1 0 0 0 0 30 34 1 0 0 0 0 M END " f 12 18 0 0 0 0 17 NA 4 0 InChI=1S/C30H48N2O2/c1-7-29(25-13-17-27(18-14-25)33-23-21-31(9-3)10-4)30(8-2)26-15-19-28(20-16-26)34-24-22-32(11-5)12-6/h13-20,29-30H,7-12,21-24H2,1-6H3 CCC(C(CC)C1=CC=C(OCCN(CC)CC)C=C1)C1=CC=C(OCCN(CC)CC)C=C1 12 UBDWKOZBPSKHMO-UHFFFAOYSA-N 3192 C23H26Cl2O6 469.36 2444 6.71 -6.41 14929-11-4 71.06 1 simfibrate -fibrate " -INDIGO-08151712112D 31 32 0 0 0 0 0 0 0 0999 V2000 -4.2848 -3.6358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5785 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2848 -4.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8640 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2930 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5785 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9992 -4.8723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5703 -4.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1475 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8640 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9972 -5.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5703 -5.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2848 -6.1109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7186 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2848 -6.9359 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8538 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8538 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8538 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8538 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5703 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5703 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2827 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2827 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9972 -0.7370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 11 14 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 M END " f 12 9 2 0 2 2 12 NA 6 0 InChI=1S/C23H26Cl2O6/c1-22(2,30-18-10-6-16(24)7-11-18)20(26)28-14-5-15-29-21(27)23(3,4)31-19-12-8-17(25)9-13-19/h6-13H,5,14-15H2,1-4H3 CC(C)(OC1=CC=C(Cl)C=C1)C(=O)OCCCOC(=O)C(C)(C)OC1=CC=C(Cl)C=C1 16 JLRNKCZRCMIVKA-UHFFFAOYSA-N 3193 C18H24N5O8P 469.391 415 0.74 -2.46 362-74-3 163.99 1 bucladesine " -INDIGO-08151712112D 34 37 0 0 0 0 0 0 0 0999 V2000 -0.3091 -5.6870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4053 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0236 -5.2735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1198 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4053 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0236 -4.4485 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4525 -5.2735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8342 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7360 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3091 -4.0370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4525 -4.4485 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1669 -5.6870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5487 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1198 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3091 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1669 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8834 -5.2735 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.1198 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8342 -4.4485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4033 -2.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8834 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1659 -6.0493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6941 -5.1302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8342 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5507 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8342 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5507 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5487 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2632 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5487 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9776 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6921 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4525 -6.0985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4525 -3.6235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 1 1 6 0 0 0 3 6 1 0 0 0 0 7 3 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 1 0 0 0 6 10 1 0 0 0 0 11 7 1 0 0 0 0 7 12 1 0 0 0 0 7 33 1 1 0 0 0 8 13 1 0 0 0 0 11 9 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 34 1 6 0 0 0 12 17 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 16 21 1 0 0 0 0 17 21 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 20 1 0 0 0 0 18 24 1 0 0 0 0 19 25 2 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 M END " A cyclic nucleotide derivative that mimics the action of endogenous CYCLIC AMP and is capable of permeating the cell membrane. It has vasodilator properties and is used as a cardiac stimulant. (From Merck Index, 11th ed) f 5 11 2 0 0 2 8 NA 13 2 InChI=1S/C18H24N5O8P/c1-3-5-11(24)22-16-13-17(20-8-19-16)23(9-21-13)18-15(30-12(25)6-4-2)14-10(29-18)7-28-32(26,27)31-14/h8-10,14-15,18H,3-7H2,1-2H3,(H,26,27)(H,19,20,22,24)/t10-,14-,15-,18-/m1/s1 CCCC(=O)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1OC(=O)CCC 25 CJGYSWNGNKCJSB-YVLZZHOMSA-N 3195 C32H39NO2 469.669 977 6.94 -6.86 90729-43-4 29.54 1 ebastine -astine " -INDIGO-08151712112D 35 38 0 0 0 0 0 0 0 0999 V2000 -3.2160 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -6.5119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6429 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -6.5119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -6.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3594 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6429 -6.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -6.5119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3594 -6.5119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -4.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3594 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3594 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 M END " non-sedating second generation antihistamine which is used for allergic disorders f 18 13 1 0 0 1 10 NA 3 0 InChI=1S/C32H39NO2/c1-32(2,3)28-18-16-25(17-19-28)30(34)15-10-22-33-23-20-29(21-24-33)35-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3 CC(C)(C)C1=CC=C(C=C1)C(=O)CCCN1CCC(CC1)OC(C1=CC=CC=C1)C1=CC=CC=C1 23 MJJALKDDGIKVBE-UHFFFAOYSA-N 3215 C28H32N3S2 474.7 2654 3.92 -7.69 54663-47-7 24.72 0 tibezonium " -INDIGO-08151712112D 33 36 0 0 0 0 0 0 0 0999 V2000 0.6715 -4.3850 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0430 -3.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3859 -3.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7574 -4.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2150 -3.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4719 -3.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1782 -4.3973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4719 -3.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1864 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1782 -5.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1864 -2.7350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -0.7370 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 2 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 13 15 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 16 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 22 25 2 0 0 0 0 23 26 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 2 0 0 0 0 31 33 2 0 0 0 0 32 33 1 0 0 0 0 M CHG 1 7 1 M END " f 18 8 2 0 0 2 9 NA 3 0 InChI=1S/C28H32N3S2/c1-4-31(3,5-2)19-20-32-28-21-27(29-25-13-9-10-14-26(25)30-28)22-15-17-24(18-16-22)33-23-11-7-6-8-12-23/h6-18H,4-5,19-21H2,1-3H3/q+1 CC[N+](C)(CC)CCSC1=NC2=CC=CC=C2N=C(C1)C1=CC=C(SC2=CC=CC=C2)C=C1 24 MAJFXTGRPADJLU-UHFFFAOYSA-N 3196 C25H32ClN5O2 470.01 1890 5.53 -3.83 83366-66-9 51.62 1 nefazodone 16 " -INDIGO-08151712112D 33 36 0 0 0 0 0 0 0 0999 V2000 -2.6940 -2.4258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4085 -2.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9796 -2.0123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1229 -2.4258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2170 -1.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1484 -2.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8374 -2.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9315 -0.8291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5333 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6735 -2.6879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8803 -1.2406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8374 -1.1873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5498 -2.4258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6459 -1.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1658 -0.8291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5498 -0.7759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2662 -2.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5486 -1.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2662 -1.1873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2631 -0.8291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9775 -1.2406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6940 -0.8291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9775 -2.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4064 -1.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6940 -2.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4064 -2.0655 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1209 -2.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8374 -2.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1209 -3.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5498 -2.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8374 -3.7155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2642 -2.0655 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5498 -3.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 2 0 0 0 0 30 32 1 0 0 0 0 30 33 2 0 0 0 0 31 33 1 0 0 0 0 M END " an antidepressant for oral administration with a chemical structure unrelated to selective serotonin reuptake inhibitors, tricyclics, tetracyclics, or monoamine oxidase inhibitors (MAOI), inhibits neuronal uptake of serotonin and norepinephrine f 12 11 2 0 1 2 10 NA 7 0 InChI=1S/C25H32ClN5O2/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22/h3-6,8-11,20H,2,7,12-19H2,1H3 CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1 22 7 VRBKIVRKKCLPHA-UHFFFAOYSA-N OFP 3197 C17H18Br2N4O2 470.165 3137 2.96 -4.55 496-00-4 118.2 0 dibrompropamidine " -INDIGO-08151712112D 25 26 0 0 0 0 0 0 0 0999 V2000 -1.4310 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -0.7370 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8558 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -4.0370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0033 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8558 -0.7370 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8558 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2847 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2847 -4.0370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 M END " f 12 3 2 0 2 2 8 NA 6 4 InChI=1S/C17H18Br2N4O2/c18-12-8-10(16(20)21)2-4-14(12)24-6-1-7-25-15-5-3-11(17(22)23)9-13(15)19/h2-5,8-9H,1,6-7H2,(H3,20,21)(H3,22,23) NC(=N)C1=CC(Br)=C(OCCCOC2=C(Br)C=C(C=C2)C(N)=N)C=C1 14 GMJFVGRUYJHMCO-UHFFFAOYSA-N 3198 C20H26Br2N2O 470.249 86 4.2 -6.22 54785-02-3 32.34 0 adamexine -exine " -INDIGO-08151712112D 25 28 0 0 0 0 0 0 0 0999 V2000 0.3030 -4.0780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3030 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4115 -4.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0174 -4.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4115 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0174 -3.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8486 -4.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6019 -5.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1280 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4115 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7299 -3.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5610 -4.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3143 -4.7883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1280 -4.0370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8425 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1280 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3143 -3.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4116 -3.3922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -4.7883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8506 -4.4362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5569 -3.2120 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.8425 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1280 -0.7370 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.5631 -4.0247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8506 -5.2612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 13 17 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 15 22 2 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 20 24 1 0 0 0 0 20 25 2 0 0 0 0 M END " mucolytic molecule in which cyclohexyl ring of bromhexine is replaced with adamantane f 6 13 1 0 2 1 4 NA 3 1 InChI=1S/C20H26Br2N2O/c1-12(25)23-19-16(6-17(21)7-18(19)22)11-24(2)20-8-13-3-14(9-20)5-15(4-13)10-20/h6-7,13-15H,3-5,8-11H2,1-2H3,(H,23,25) CN(CC1=C(NC(C)=O)C(Br)=CC(Br)=C1)C12CC3CC(CC(C3)C1)C2 20 HJJAXSOTUNRQSF-UHFFFAOYSA-N 3199 C19H17Cl2N3O5S 470.32 866 3.02 -4.2 3116-76-5 112.74 0 dicloxacillin 21 -cillin " -INDIGO-08151712112D 31 34 0 0 0 0 0 0 0 0999 V2000 3.1915 -3.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9059 -2.6408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1915 -3.8773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4770 -2.6408 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0625 -2.6408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4770 -1.8158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0625 -1.8158 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2375 -2.6408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7687 -1.4023 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2375 -1.8158 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3460 -3.2242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4770 -1.4023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1832 -1.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8977 -1.4166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1832 -2.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9919 -2.6408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9151 -3.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2477 -3.4310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1331 -3.7278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5968 -3.9243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1915 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7605 -0.7370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1915 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1915 -3.2119 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9059 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9059 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0625 -0.9908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8895 -1.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3020 -1.8158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 1 1 6 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 7 5 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 9 1 0 0 0 0 10 7 1 0 0 0 0 7 29 1 6 0 0 0 10 8 1 0 0 0 0 8 11 2 0 0 0 0 10 12 1 1 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 23 27 2 0 0 0 0 25 28 2 0 0 0 0 27 28 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 M END " One of the PENICILLINS which is resistant to PENICILLINASE. f 9 7 3 0 2 3 3 NA 8 2 InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1 CC1=C(C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)C(=NO1)C1=C(Cl)C=CC=C1Cl 23 17 YFAGHNZHGGCZAX-JKIFEVAISA-N OFP 3200 C21H30N2O8S 470.54 938 0.74 -4.94 74639-40-0 129.26 0 docarpamine -opamine " -INDIGO-08151712112D 32 32 0 0 0 0 0 0 0 0999 V2000 -2.8500 -4.4581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8500 -5.2826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1441 -4.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5640 -5.6938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1380 -5.6938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1441 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4281 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2780 -5.2826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8582 -2.7968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4281 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7161 -4.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9921 -5.6938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7161 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2862 -2.7968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -4.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0003 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7143 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4260 -2.7968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1401 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8541 -2.7968 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1401 -4.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5681 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8541 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2822 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5681 -1.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9982 -3.2101 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2822 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5681 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7123 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 23 22 1 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 23 26 1 1 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 2 0 0 0 0 29 32 1 0 0 0 0 M END " a dopamine prodrug; RN given refers to (S)-isomer; structure given in first source f 6 11 4 0 0 4 16 NA 10 2 InChI=1S/C21H30N2O8S/c1-5-28-20(26)30-17-8-7-15(13-18(17)31-21(27)29-6-2)9-11-22-19(25)16(10-12-32-4)23-14(3)24/h7-8,13,16H,5-6,9-12H2,1-4H3,(H,22,25)(H,23,24)/t16-/m0/s1 CCOC(=O)OC1=C(OC(=O)OCC)C=C(CCNC(=O)[C@H](CCSC)NC(C)=O)C=C1 16 ZLVMAMIPILWYHQ-INIZCTEOSA-N OFP 3209 C24H35N5O5 473.574 2852 1.77 -3.6 192939-46-1 143.85 0 ximelagatran -gatran " -INDIGO-08151712112D 34 36 0 0 0 0 0 0 0 0999 V2000 2.1945 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9090 -2.3869 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1945 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4801 -2.3869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9090 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6234 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6551 -2.3869 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4801 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6316 -3.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6234 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3399 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0594 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6551 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6316 -4.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3399 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0544 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7738 -2.3869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0594 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3460 -4.8496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9171 -4.8496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0544 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4883 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0584 -4.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2027 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7729 -4.8496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2027 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9151 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9151 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6316 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6316 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3460 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0605 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3460 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7749 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 1 0 0 0 2 6 1 0 0 0 0 7 4 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 1 0 0 0 7 13 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 2 0 0 0 0 14 19 1 0 0 0 0 14 20 2 0 0 0 0 15 21 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 19 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 32 34 1 0 0 0 0 M END " f 6 14 4 0 0 4 11 NA 10 5 InChI=1S/C24H35N5O5/c1-2-34-20(30)15-26-21(17-6-4-3-5-7-17)24(32)29-13-12-19(29)23(31)27-14-16-8-10-18(11-9-16)22(25)28-33/h8-11,17,19,21,26,33H,2-7,12-15H2,1H3,(H2,25,28)(H,27,31)/t19-,21+/m0/s1 CCOC(=O)CN[C@H](C1CCCCC1)C(=O)N1CC[C@H]1C(=O)NCC1=CC=C(C=C1)C(=N)NO 22 ZXIBCJHYVWYIKI-PZJWPPBQSA-N 3203 C15H17N7O5S3 471.53 539 -0.76 -2.34 56796-20-4 163.33 1 cefmetazole cef- " -INDIGO-08151712112D 31 33 0 0 0 0 0 0 0 0999 V2000 -0.9703 -3.8342 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6848 -3.4207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2559 -3.4207 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3992 -3.8342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6848 -2.5957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0287 -4.2129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5691 -3.4207 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2559 -2.5957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1137 -3.4207 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0287 -5.0379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5691 -2.5957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2856 -3.8342 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8393 -2.0123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8281 -3.8342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2856 -2.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9980 -3.4207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6531 -3.8342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2856 -1.3593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9980 -2.5957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4781 -3.8342 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5711 -0.9458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7124 -2.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4269 -2.5957 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1413 -2.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4095 -1.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7964 -2.6879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9366 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2406 -1.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4781 -2.1843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5691 -4.2457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 6 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 1 0 0 0 7 3 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 31 1 1 0 0 0 8 11 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 16 19 1 0 0 0 0 17 20 3 0 0 0 0 18 21 1 0 0 0 0 18 22 2 0 0 0 0 19 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 29 30 2 0 0 0 0 M END " A semisynthetic cephamycin antibiotic with a broad spectrum of activity against both gram-positive and gram-negative microorganisms. It has a high rate of efficacy in many types of infection and to date no severe side effects have been noted. f 1 8 5 1 0 3 9 NA 12 2 InChI=1S/C15H17N7O5S3/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25)/t13-,15+/m1/s1 CO[C@]1(NC(=O)CSCC#N)[C@H]2SCC(CSC3=NN=NN3C)=C(N2C1=O)C(O)=O 19 SNBUBQHDYVFSQF-HIFRSBDPSA-N OFM 3204 C32H41NO2 471.685 2600 6.07 -6.01 50679-08-8 43.7 1 terfenadine " -INDIGO-08151712112D 36 39 0 0 0 0 0 0 0 0999 V2000 0.7563 -5.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7563 -4.2969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4690 -3.8844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1794 -4.2969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1794 -5.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4690 -5.5298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8944 -5.5298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6094 -5.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8944 -6.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8944 -4.7094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6094 -6.7719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6094 -7.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8944 -8.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1794 -7.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1794 -6.7719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3193 -5.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0385 -5.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0385 -4.2969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3193 -3.8770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6094 -4.2969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7539 -3.8862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4671 -4.3005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1825 -3.8899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8962 -4.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6116 -3.8935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3239 -4.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0407 -3.8935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0407 -3.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3239 -2.6524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6116 -3.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4855 -5.0201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3105 -5.0201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7557 -2.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4693 -3.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1673 -1.9420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3423 -1.9420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 9 15 1 0 0 0 0 8 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 8 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 24 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 25 1 0 0 0 0 28 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 36 33 1 0 0 0 0 24 32 1 0 0 0 0 24 31 1 0 0 0 0 M END " A selective histamine H1-receptor antagonist devoid of central nervous system depressant activity. The drug was used for ALLERGY but withdrawn due to causing LONG QT SYNDROME. t 18 14 0 0 0 0 9 NA 3 2 InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3 CC(C)(C)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1 22 GUGOEEXESWIERI-UHFFFAOYSA-N 3205 C22H30FO8P 472.446 3920 0.32 -2.21 2392-39-4 141.36 0 dexamethasone phosphate 9 " -INDIGO-08151712112D 34 37 0 0 0 0 0 0 0 0999 V2000 0.3543 -2.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -3.1044 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3543 -3.9378 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0669 -2.6887 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3583 -2.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -4.3535 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7795 -3.9378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -1.8635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -2.2771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7795 -3.1044 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0710 -3.1044 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0710 -3.9378 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3583 -5.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -1.4518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 -1.4518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4942 -2.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -2.6928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -4.7630 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7836 -4.3535 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0710 -5.6006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -1.8635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7836 -3.5283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7836 -5.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -3.9378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2109 -1.4518 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -5.6006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2109 -4.3535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7993 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9255 -1.8635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6245 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2109 -5.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9255 -5.5965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -3.5283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -4.7630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 34 1 6 0 0 0 4 8 1 1 0 0 0 4 9 1 6 0 0 0 4 10 1 0 0 0 0 11 5 1 0 0 0 0 12 6 1 0 0 0 0 6 13 1 0 0 0 0 6 33 1 1 0 0 0 10 7 1 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 10 16 1 6 0 0 0 12 11 1 0 0 0 0 11 17 1 1 0 0 0 12 18 1 6 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 19 22 1 1 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 20 23 1 0 0 0 0 21 25 1 0 0 0 0 23 26 2 0 0 0 0 24 27 2 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 25 30 1 0 0 0 0 26 31 1 0 0 0 0 27 31 1 0 0 0 0 31 32 2 0 0 0 0 M END " An anti-inflammatory 9-fluoro-glucocorticoid f 0 16 6 0 1 2 4 NA 8 4 InChI=1S/C22H30FO8P/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30)/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1 C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(O)(O)=O 24 9 VQODGRNSFPNSQE-CXSFZGCWSA-N OFP 3206 C27H36O7 472.578 1769 3.35 -4.87 86401-95-8 106.97 0 methylprednisolone aceponate -pred- " -INDIGO-08151712112D 37 40 0 0 0 0 0 0 0 0999 V2000 1.0669 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3502 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -2.7992 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4962 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -2.3877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 -3.2149 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7795 -3.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2108 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 -4.0484 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3604 -2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7795 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9255 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2108 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2108 -2.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -3.6245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3604 -4.4640 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0730 -3.2149 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9255 -2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -4.0484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3604 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 -2.8033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -4.4640 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0730 -5.7111 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7856 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -6.5364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -5.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 -4.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9255 -5.7070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3604 -3.6388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 -4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 1 1 1 0 0 0 2 5 1 0 0 0 0 4 6 1 6 0 0 0 7 4 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 1 0 0 0 12 7 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 2 0 0 0 0 10 17 1 0 0 0 0 10 18 2 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 12 37 1 6 0 0 0 20 13 1 0 0 0 0 17 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 19 35 1 1 0 0 0 22 20 1 0 0 0 0 20 24 1 1 0 0 0 22 25 1 0 0 0 0 22 36 1 6 0 0 0 26 23 1 0 0 0 0 25 27 1 1 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 26 28 1 0 0 0 0 26 30 1 6 0 0 0 28 31 2 0 0 0 0 29 32 2 0 0 0 0 31 33 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 M END " f 0 19 8 0 0 4 7 NA 7 1 InChI=1S/C27H36O7/c1-6-23(32)34-27(22(31)14-33-16(3)28)10-8-19-18-11-15(2)20-12-17(29)7-9-25(20,4)24(18)21(30)13-26(19,27)5/h7,9,12,15,18-19,21,24,30H,6,8,10-11,13-14H2,1-5H3/t15-,18-,19-,21-,24+,25-,26-,27-/m0/s1 CCC(=O)O[C@@]1(CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C)C(=O)COC(C)=O 26 DALKLAYLIPSCQL-YPYQNWSCSA-N OFP 3207 C27H22Cl2N4 473.4 692 7.55 -5.5 2030-63-9 39.99 1 clofazimine " -INDIGO-08151712112D 33 37 0 0 0 0 0 0 0 0999 V2000 1.0788 -2.3747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0788 -3.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7933 -3.6112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3644 -3.6112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -2.3870 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -5.6870 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 2 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 19 1 0 0 0 0 17 23 1 0 0 0 0 18 24 2 0 0 0 0 19 25 2 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 22 28 2 0 0 0 0 23 29 2 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 26 30 2 0 0 0 0 27 31 2 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 31 33 1 0 0 0 0 M END " A fat-soluble riminophenazine dye used for the treatment of leprosy. It has been used investigationally in combination with other antimycobacterial drugs to treat Mycobacterium avium infections in AIDS patients. Clofazimine also has a marked anti-inflammatory effect and is given to control the leprosy reaction, erythema nodosum leprosum. (From AMA Drug Evaluations Annual, 1993, p1619) f 18 3 6 0 2 2 4 NA 4 1 InChI=1S/C27H22Cl2N4/c1-17(2)30-24-16-27-25(15-23(24)31-20-11-7-18(28)8-12-20)32-22-5-3-4-6-26(22)33(27)21-13-9-19(29)10-14-21/h3-17,31H,1-2H3/b30-24+ CC(C)\N=C1/C=C2N(C3=CC=C(Cl)C=C3)C3=CC=CC=C3N=C2C=C1NC1=CC=C(Cl)C=C1 29 WDQPAMHFFCXSNU-BGABXYSRSA-N OFM 3208 C20H23N7O7 473.446 1232 -1.98 -3.2 58-05-9 215.55 2 leucovorin 51 " -INDIGO-08151712112D 34 36 0 0 1 0 0 0 0 0999 V2000 -1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1447 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 22 21 1 6 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 22 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 10 31 1 0 0 0 0 6 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 7 34 1 0 0 0 0 2 34 1 0 0 0 0 M END " The active metabolite of FOLIC ACID. Leucovorin is used principally as an antidote to FOLIC ACID ANTAGONISTS. f 6 6 8 0 0 6 9 NA 14 7 InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12?,13-/m0/s1 NC1=NC(=O)C2=C(NCC(CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N2C=O)N1 23 31 VVIAGPKUTFNRDU-ABLWVSNPSA-N OFP 3210 C28H27NO4S 473.59 2351 6.86 -5.97 84449-90-1 70 1 raloxifene 23 -oxifene " -INDIGO-08151712112D 34 38 0 0 0 0 0 0 0 0999 V2000 -0.9499 -3.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9499 -4.5835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9079 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2354 -3.3471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9079 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3389 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2354 -2.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4811 -3.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6224 -1.9734 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1935 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3389 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0513 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4811 -2.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1935 -3.3471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1935 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4790 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0513 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7678 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1935 -2.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4790 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2354 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7678 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9100 -2.1106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2354 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4822 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6244 -2.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9499 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3389 -2.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0533 -2.5221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7657 -2.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0533 -3.3471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4822 -2.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7657 -3.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4822 -3.3471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 11 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 13 19 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 17 22 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 33 34 1 0 0 0 0 M END " A second generation selective estrogen receptor modulator (SERM) used to prevent osteoporosis in postmenopausal women. It has estrogen agonist effects on bone and cholesterol metabolism but behaves as a complete estrogen antagonist on mammary gland and uterine tissue. f 20 7 1 0 0 1 7 NA 5 2 InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2 OC1=CC=C(C=C1)C1=C(C(=O)C2=CC=C(OCCN3CCCCC3)C=C2)C2=C(S1)C=C(O)C=C2 27 23 GZUITABIAKMVPG-UHFFFAOYSA-N OFP 3211 C27H39NO6 473.61 3820 3.04 -3.96 5626-34-6 104.14 0 prednisolamate pred- " -INDIGO-08151712112D 37 40 0 0 0 0 0 0 0 0999 V2000 -0.7185 -2.8025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7185 -3.6275 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7185 -4.4586 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0061 -3.2119 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4309 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -4.8742 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7063 -4.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7083 -2.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7063 -3.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -3.6275 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1433 -4.4586 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4309 -5.7053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7083 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7206 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8598 -3.2140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -4.8742 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1433 -6.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -4.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -5.7053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 -4.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 -6.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2826 -4.8742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8516 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2826 -5.7053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5661 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9970 -6.1189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2805 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5661 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9950 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2805 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -4.0492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -5.2836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7185 -5.2836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 37 1 6 0 0 0 4 8 1 1 0 0 0 4 9 1 6 0 0 0 4 10 1 0 0 0 0 11 5 1 0 0 0 0 12 6 1 0 0 0 0 6 13 1 0 0 0 0 6 35 1 1 0 0 0 7 10 1 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 12 11 1 0 0 0 0 11 16 1 1 0 0 0 12 17 1 0 0 0 0 12 36 1 6 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 17 20 1 1 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 21 1 0 0 0 0 19 23 1 0 0 0 0 21 24 2 0 0 0 0 22 25 2 0 0 0 0 23 26 1 0 0 0 0 23 27 2 0 0 0 0 24 28 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 M END " f 0 20 7 0 0 3 8 NA 7 2 InChI=1S/C27H39NO6/c1-5-28(6-2)15-23(32)34-16-22(31)27(33)12-10-20-19-8-7-17-13-18(29)9-11-25(17,3)24(19)21(30)14-26(20,27)4/h9,11,13,19-21,24,30,33H,5-8,10,12,14-16H2,1-4H3/t19-,20-,21-,24+,25-,26-,27-/m0/s1 CCN(CC)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C 24 ILZSJEITWDWIRX-FOMYWIRZSA-N OFP 3212 C24H30N2O8 474.51 2312 1.68 -2.8 1508-45-8 127.74 0 mitopodozide " -INDIGO-08151712112D 34 37 0 0 0 0 0 0 0 0999 V2000 1.0727 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -4.8620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -4.8620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5016 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -4.4484 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3582 -5.6869 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2161 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -6.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -6.0984 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9305 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -5.6869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -6.9234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -6.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -5.6869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 5 1 0 0 0 0 4 1 1 1 0 0 0 4 6 1 0 0 0 0 7 4 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 1 0 0 0 7 11 1 6 0 0 0 12 7 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 12 14 1 0 0 0 0 12 19 1 1 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 16 22 1 0 0 0 0 17 23 2 0 0 0 0 20 24 2 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 22 27 2 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 26 31 1 0 0 0 0 27 32 1 0 0 0 0 28 33 1 0 0 0 0 29 30 1 0 0 0 0 32 34 1 0 0 0 0 M END " an ethylhydrazide derivative of podophyllic acid; RN given refers to cpd without isomeric designation f 12 11 1 0 0 1 8 NA 10 4 InChI=1S/C24H30N2O8/c1-5-25-26-24(29)21-15(10-27)22(28)14-9-17-16(33-11-34-17)8-13(14)20(21)12-6-18(30-2)23(32-4)19(7-12)31-3/h6-9,15,20-22,25,27-28H,5,10-11H2,1-4H3,(H,26,29)/t15-,20+,21-,22-/m0/s1 CCNNC(=O)[C@H]1[C@H](CO)[C@@H](O)C2=C(C=C3OCOC3=C2)[C@H]1C1=CC(OC)=C(OC)C(OC)=C1 22 CPTIBDHUFVHUJK-NZYDNVMFSA-N 3213 C26H34O8 474.55 1771 2.05 -4.25 2921-57-5 138.2 0 methylprednisolone succinate 40 -pred- " -INDIGO-08151712112D 37 40 0 0 0 0 0 0 0 0999 V2000 -0.7208 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7208 -3.2150 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7208 -4.0484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0061 -2.7993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4334 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4334 -4.4641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7065 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -2.3877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7065 -3.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1460 -3.2150 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1460 -4.0484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4334 -5.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7208 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8607 -2.8034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8587 -4.4641 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1460 -5.7112 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4232 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8587 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8587 -5.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5713 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1460 -6.5364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1379 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5713 -5.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2839 -4.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1379 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2839 -5.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5672 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9986 -5.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2819 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9965 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2819 -2.7993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4334 -3.6388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1460 -4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7208 -4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 37 1 6 0 0 0 4 8 1 1 0 0 0 4 9 1 6 0 0 0 4 10 1 0 0 0 0 11 5 1 0 0 0 0 12 6 1 0 0 0 0 6 13 1 0 0 0 0 6 35 1 1 0 0 0 7 10 1 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 12 11 1 0 0 0 0 11 16 1 1 0 0 0 12 17 1 0 0 0 0 12 36 1 6 0 0 0 18 13 1 0 0 0 0 14 19 1 0 0 0 0 17 20 1 1 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 21 1 0 0 0 0 18 23 1 6 0 0 0 19 24 1 0 0 0 0 21 25 2 0 0 0 0 22 26 2 0 0 0 0 24 27 1 0 0 0 0 24 28 2 0 0 0 0 25 29 1 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 29 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 M END " A water-soluble ester of METHYLPREDNISOLONE used for cardiac, allergic, and hypoxic emergencies. f 0 18 8 0 0 4 7 NA 8 3 InChI=1S/C26H34O8/c1-14-10-16-17-7-9-26(33,20(29)13-34-22(32)5-4-21(30)31)25(17,3)12-19(28)23(16)24(2)8-6-15(27)11-18(14)24/h6,8,11,14,16-17,19,23,28,33H,4-5,7,9-10,12-13H2,1-3H3,(H,30,31)/t14-,16-,17-,19-,23+,24-,25-,26-/m0/s1 C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)COC(=O)CCC(O)=O)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12 25 24 IMBXEJJVJRTNOW-XYMSELFBSA-N OFP 3214 C22H30N6O4S 474.58 2441 2.2 -3.01 139755-83-2 109.13 0 sildenafil 169 -afil " -INDIGO-08151712112D 33 36 0 0 0 0 0 0 0 0999 V2000 -1.4604 1.7103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2054 0.9256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -0.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 -0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.1271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 0.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 1.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 0.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 -1.1104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 2.1896 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3240 2.1896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6740 2.1896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 3.0146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 3.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 4.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 4.6646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 5.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 4.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 3.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 17 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 27 33 1 0 0 0 0 M END " A PHOSPHODIESTERASE TYPE-5 INHIBITOR; VASODILATOR AGENT and UROLOGICAL AGENT that is used in the treatment of ERECTILE DYSFUNCTION and PRIMARY PULMONARY HYPERTENSION. f 9 11 2 0 0 2 6 NA 10 1 InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29) CCCC1=NN(C)C2=C1N=C(NC2=O)C1=CC(=CC=C1OCC)S(=O)(=O)N1CCN(C)CC1 24 126 BNRNXUUZRGQAQC-UHFFFAOYSA-N OFP 3216 C21H20Cl2N6O3 475.33 2380 0.57 -4.78 99593-25-6 123.21 0 rilmazafone -zafone " -INDIGO-08151712112D 32 34 0 0 0 0 0 0 0 0999 V2000 0.0430 -3.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0430 -4.8026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6776 -3.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7575 -5.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4115 -2.8066 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5087 -3.5784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4719 -4.8026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7575 -6.0411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0645 -2.3010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0318 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7483 -2.8066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1843 -5.2161 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7462 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0318 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4627 -2.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7462 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4607 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7462 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1772 -2.8066 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4627 -1.5702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0297 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4607 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4607 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8916 -2.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1772 -3.6316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1731 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4607 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1751 -0.7370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1731 -2.3870 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8896 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1731 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8896 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 9 11 2 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 15 20 2 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 23 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 27 31 2 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 M END " f 14 4 3 0 2 3 7 NA 9 2 InChI=1S/C21H20Cl2N6O3/c1-28(2)21(32)20-26-17(11-25-18(30)10-24)29(27-20)16-8-7-12(22)9-14(16)19(31)13-5-3-4-6-15(13)23/h3-9H,10-11,24H2,1-2H3,(H,25,30) CN(C)C(=O)C1=NN(C(CNC(=O)CN)=N1)C1=C(C=C(Cl)C=C1)C(=O)C1=C(Cl)C=CC=C1 22 KYHFRCPLIGODFH-UHFFFAOYSA-N 3217 C20H24Cl2N10 475.38 3467 4.4 -3.92 5636-92-0 150 1 picloxydine " -INDIGO-08151712112D 32 34 0 0 0 0 0 0 0 0999 V2000 1.4289 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.3869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.3869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2887 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2887 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0011 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -5.6869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0011 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7155 -0.7370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -5.6869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -6.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -6.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -7.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0032 -6.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0032 -6.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7176 -7.3369 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 10 13 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 16 20 2 0 0 0 0 17 21 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 M END " f 12 4 4 0 2 4 2 NA 10 8 InChI=1S/C20H24Cl2N10/c21-13-1-5-15(6-2-13)27-17(23)29-19(25)31-9-11-32(12-10-31)20(26)30-18(24)28-16-7-3-14(22)4-8-16/h1-8H,9-12H2,(H4,23,25,27,29)(H4,24,26,28,30) ClC1=CC=C(NC(=N)NC(=N)N2CCN(CC2)C(=N)NC(=N)NC2=CC=C(Cl)C=C2)C=C1 28 YNCLPFSAZFGQCD-UHFFFAOYSA-N 3218 C22H25N3O7S 475.52 1046 -0.83 -3.22 153832-46-3 156.27 0 ertapenem 9 -penem " -INDIGO-08151712112D 35 38 0 0 0 0 0 0 0 0999 V2000 -1.0932 -4.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0932 -5.5374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3787 -4.3010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8137 -4.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2283 -4.3133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8137 -3.4883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2283 -3.4883 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0533 -4.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0993 -3.0748 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5220 -3.0748 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0533 -3.4883 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6367 -4.8967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1413 -3.6234 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5220 -2.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7698 -3.0748 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5425 -3.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0983 -4.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4842 -3.4883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7698 -2.2498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1955 -3.6234 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9294 -4.3952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9099 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9099 -2.3869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6244 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6244 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3388 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6244 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0533 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3388 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7677 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0533 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4842 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7677 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2283 -2.6633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8404 -2.6899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 7 5 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 10 6 1 0 0 0 0 7 10 1 0 0 0 0 11 7 1 0 0 0 0 7 34 1 6 0 0 0 11 8 1 1 0 0 0 8 12 2 0 0 0 0 10 14 1 1 0 0 0 15 11 1 0 0 0 0 11 35 1 1 0 0 0 13 9 1 1 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 1 0 0 0 20 16 1 0 0 0 0 17 21 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 1 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 1 0 0 0 0 28 31 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 2 0 0 0 0 M END " Ertapenem has in vitro activity against Gram-positive and Gram-negative aerobic and anaerobic bacteria. The bactericidal activity of ertapenem results from the inhibition of cell wall synthesis and is mediated through ertapenem binding to penicillin binding proteins (PBPs). In Escherichia coli, it has strong affinity toward PBPs 1a, 1b, 2, 3, 4 and 5 with preference for PBPs 2 and 3. f 6 10 6 0 0 4 7 NA 10 5 InChI=1S/C22H25N3O7S/c1-9-16-15(10(2)26)20(28)25(16)17(22(31)32)18(9)33-13-7-14(23-8-13)19(27)24-12-5-3-4-11(6-12)21(29)30/h3-6,9-10,13-16,23,26H,7-8H2,1-2H3,(H,24,27)(H,29,30)(H,31,32)/t9-,10-,13+,14+,15-,16-/m1/s1 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(S[C@@H]3CN[C@@H](C3)C(=O)NC3=CC(=CC=C3)C(O)=O)=C(N2C1=O)C(O)=O 23 8 JUZNIMUFDBIJCM-ANEDZVCMSA-N OFP 3219 C29H31F2N3O 475.584 1222 5.6 -5.45 1841-19-6 35.58 1 fluspirilene " -INDIGO-08151712112D 35 39 0 0 0 0 0 0 0 0999 V2000 3.2693 -5.3615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5252 -4.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0503 -3.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3277 -4.3113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5252 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6347 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6347 -4.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2970 -3.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5252 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8036 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8036 -4.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8087 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2376 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3859 -3.9244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8087 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2376 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6715 -3.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5252 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0430 -3.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7575 -3.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4719 -3.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1864 -3.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4719 -4.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1864 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8988 -3.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1884 -5.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7595 -5.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8988 -2.2744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6153 -3.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1884 -5.9879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7595 -5.9879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6153 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4719 -6.3994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3298 -2.2744 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4719 -7.2244 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 25 29 2 0 0 0 0 26 30 1 0 0 0 0 27 31 2 0 0 0 0 28 32 2 0 0 0 0 29 32 1 0 0 0 0 30 33 2 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 M END " A long-acting injectable antipsychotic agent used for chronic schizophrenia. f 18 10 1 0 2 1 7 NA 4 1 InChI=1S/C29H31F2N3O/c30-24-12-8-22(9-13-24)27(23-10-14-25(31)15-11-23)7-4-18-33-19-16-29(17-20-33)28(35)32-21-34(29)26-5-2-1-3-6-26/h1-3,5-6,8-15,27H,4,7,16-21H2,(H,32,35) FC1=CC=C(C=C1)C(CCCN1CCC2(CC1)N(CNC2=O)C1=CC=CC=C1)C1=CC=C(F)C=C1 28 QOYHHIBFXOOADH-UHFFFAOYSA-N 3253 C19H24N6O5S2 480.56 535 -4.87 -4.49 88040-23-7 150.04 1 cefepime 23 cef- " -INDIGO-08151712112D 34 37 0 0 0 0 0 0 0 0999 V2000 9.6481 -14.9155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2315 -14.3321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.0565 -14.3321 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.0565 -13.5071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2315 -13.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6481 -12.9238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8430 -15.1290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5472 -15.0943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7710 -14.7446 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.4854 -14.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4854 -13.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7710 -13.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1999 -13.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7710 -12.2696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8617 -15.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2783 -16.2957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6585 -15.9259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4918 -17.0926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4814 -16.0822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8403 -16.6014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1484 -16.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3619 -15.3552 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.1858 -15.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3782 -16.4477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2887 -17.3061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8721 -16.7228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9144 -13.5071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.4295 -14.1746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2499 -12.7534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0704 -12.8397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2419 -13.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5275 -14.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0565 -11.8571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4854 -11.8571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 3 7 1 1 0 0 0 2 8 1 1 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 1 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 19 23 2 0 0 0 0 21 24 1 0 0 0 0 18 25 1 0 0 0 0 25 26 1 0 0 0 0 13 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 27 32 1 0 0 0 0 14 33 2 0 0 0 0 14 34 1 0 0 0 0 M CHG 2 27 1 34 -1 M END " A fourth-generation cephalosporin antibacterial agent that is used in the treatment of infections, including those of the abdomen, urinary tract, respiratory tract, and skin. It is effective against PSEUDOMONAS AERUGINOSA and may also be used in the empiric treatment of FEBRILE NEUTROPENIA. f 3 10 6 0 0 4 7 NA 11 2 InChI=1S/C19H24N6O5S2/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29)/b23-12-/t13-,17-/m1/s1 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(C[N+]3(C)CCCC3)=C(N2C1=O)C([O-])=O)C1=CSC(N)=N1 23 12 HVFLCNVBZFFHBT-ZKDACBOMSA-N OFP 3220 C21H41N5O7 475.587 1903 -2.4 -1.71 56391-56-1 199.73 2 netilmicin -micin " -INDIGO-08151712112D 35 37 0 0 0 0 0 0 0 0999 V2000 0.7738 -1.5619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0594 -1.9734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4883 -1.9734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0594 -2.7984 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6551 -1.5619 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2027 -1.5619 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4883 -2.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7799 -3.1976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6551 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6551 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3695 -1.9734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2027 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9171 -1.9734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2027 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7799 -4.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3695 -2.7984 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0840 -1.5619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6316 -1.5619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9171 -2.7984 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4944 -4.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0840 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9192 -2.0451 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3460 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6316 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9171 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9192 -2.8701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6316 -1.6356 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6316 -3.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6316 -0.8107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3481 -2.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6316 -4.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3481 -2.8701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3460 -4.5200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4883 -1.1484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2047 -2.4586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 6 0 0 0 2 1 1 1 0 0 0 2 4 1 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 34 1 1 0 0 0 4 8 1 6 0 0 0 4 9 1 0 0 0 0 5 10 1 6 0 0 0 11 5 1 0 0 0 0 6 12 1 6 0 0 0 13 6 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 16 9 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 1 0 0 0 13 18 1 1 0 0 0 13 19 1 0 0 0 0 19 14 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 6 0 0 0 22 17 1 1 0 0 0 18 23 1 0 0 0 0 19 24 1 6 0 0 0 19 25 1 1 0 0 0 22 26 1 0 0 0 0 27 22 1 0 0 0 0 22 35 1 6 0 0 0 26 28 1 0 0 0 0 27 29 1 1 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 28 32 2 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 M END " Semisynthetic 1-N-ethyl derivative of SISOMYCIN, an aminoglycoside antibiotic with action similar to gentamicin, but less ear and kidney toxicity. f 0 19 2 0 0 0 8 NA 12 8 InChI=1S/C21H41N5O7/c1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)14(27)17(13)33-20-15(28)18(25-3)21(2,29)9-30-20/h5,11-20,25-29H,4,6-9,22-24H2,1-3H3/t11-,12+,13-,14+,15-,16-,17+,18-,19-,20-,21+/m1/s1 CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O 13 CIDUJQMULVCIBT-MQDUPKMGSA-N OFM 3692 C35H49N11O9S2 831.97 1040 -2.21 -3.67 188627-80-7 323.89 3 eptifibatide 28 -tide " -INDIGO-08151712112D 57 60 0 0 0 0 0 0 0 0999 V2000 1.7389 1.2865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6276 2.1039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2809 3.6104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5707 1.6721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2092 0.2301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1955 -1.7172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1273 -2.4151 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9479 -2.2956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9701 2.6872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6846 3.0997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9701 1.8622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0867 0.7813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5025 0.9742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6139 0.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3775 -0.1556 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4634 3.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2556 3.0997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8878 2.6872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6023 3.0997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3167 2.6872 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1733 3.0997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5412 2.6872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8929 4.0949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4594 2.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6394 2.8673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1224 2.9805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4456 0.5424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9866 1.8650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8752 2.6824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5275 3.1876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4410 3.3839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3343 1.3598 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7933 0.0372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0841 -0.8997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9728 -0.0823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8615 0.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1347 1.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2814 1.9375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0989 2.0488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4574 1.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2801 1.2447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7444 1.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3859 2.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5631 2.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3205 -0.5874 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7364 -0.3946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7796 -1.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5432 -2.2223 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8221 -2.9987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6467 -2.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8775 -2.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6683 -1.0925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7115 -2.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4888 -0.9731 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2524 -1.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3637 -2.1028 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8228 -3.4254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 16 3 1 0 0 0 0 24 4 1 0 0 0 0 27 5 1 0 0 0 0 34 6 1 0 0 0 0 47 7 1 0 0 0 0 53 8 1 0 0 0 0 17 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 1 12 2 0 0 0 0 1 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 54 1 0 0 0 0 17 22 1 0 0 0 0 22 21 1 0 0 0 0 21 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 2 1 1 0 0 0 20 16 1 0 0 0 0 16 23 2 0 0 0 0 3 25 1 0 0 0 0 25 24 1 0 0 0 0 24 26 2 0 0 0 0 32 4 1 1 0 0 0 32 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 32 27 1 0 0 0 0 27 33 2 0 0 0 0 45 5 1 1 0 0 0 45 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 36 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 39 44 1 0 0 0 0 45 34 1 0 0 0 0 34 46 2 0 0 0 0 52 47 2 0 0 0 0 48 47 1 1 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 6 1 0 0 0 0 48 6 1 0 0 0 0 56 7 1 6 0 0 0 56 55 1 0 0 0 0 55 54 1 0 0 0 0 56 53 1 0 0 0 0 53 57 2 0 0 0 0 M END " Cyclic peptide that acts as a platelet glycoprotein IIB-IIIA antagonist, reversibly inhibiting the binding of FIBRINOGEN; VON WILLEBRAND FACTOR; and other adhesive molecules to the GPIIB-IIIA RECEPTORS of platelets. It is used in the management of UNSTABLE ANGINA and in patients undergoing coronary ANGIOPLASTY and stenting procedures. f 8 18 9 0 0 9 10 NA 20 11 InChI=1S/C35H49N11O9S2/c36-30(51)25-18-57-56-13-10-27(47)42-22(8-3-4-11-39-35(37)38)31(52)41-17-28(48)43-23(15-29(49)50)32(53)44-24(14-19-16-40-21-7-2-1-6-20(19)21)34(55)46-12-5-9-26(46)33(54)45-25/h1-2,6-7,16,22-26,40H,3-5,8-15,17-18H2,(H2,36,51)(H,41,52)(H,42,47)(H,43,48)(H,44,53)(H,45,54)(H,49,50)(H4,37,38,39)/t22-,23-,24-,25-,26-/m0/s1 NC(=N)NCCCC[C@@H]1NC(=O)CCSSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@H](CC(O)=O)NC(=O)CNC1=O)C(N)=O 35 13 CZKPOZZJODAYPZ-LROMGURASA-N OFP 3221 C27H41NO6 475.626 1387 3.5 -3.75 76-47-1 104.14 0 hydrocortamate -cort- " -INDIGO-08151712112D 37 40 0 0 0 0 0 0 0 0999 V2000 -0.7185 -2.8025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7185 -3.6275 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7185 -4.4586 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0061 -3.2119 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4309 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -4.8742 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7063 -4.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7083 -2.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7063 -3.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -3.6275 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1433 -4.4586 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4309 -5.7053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7083 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7206 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8598 -3.2140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -4.8742 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1433 -6.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -4.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -5.7053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 -4.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 -6.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2826 -4.8742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8516 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2826 -5.7053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5661 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9970 -6.1189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2805 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5661 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9950 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2805 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -4.0492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -5.2836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7185 -5.2836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 37 1 6 0 0 0 4 8 1 1 0 0 0 4 9 1 6 0 0 0 4 10 1 0 0 0 0 11 5 1 0 0 0 0 12 6 1 0 0 0 0 6 13 1 0 0 0 0 6 35 1 1 0 0 0 7 10 1 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 12 11 1 0 0 0 0 11 16 1 1 0 0 0 12 17 1 0 0 0 0 12 36 1 6 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 17 20 1 1 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 21 1 0 0 0 0 19 23 1 0 0 0 0 21 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 23 27 2 0 0 0 0 24 28 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 M END " f 0 22 5 0 0 3 8 NA 7 2 InChI=1S/C27H41NO6/c1-5-28(6-2)15-23(32)34-16-22(31)27(33)12-10-20-19-8-7-17-13-18(29)9-11-25(17,3)24(19)21(30)14-26(20,27)4/h13,19-21,24,30,33H,5-12,14-16H2,1-4H3/t19-,20-,21-,24+,25-,26-,27-/m0/s1 CCN(CC)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C 24 FWFVLWGEFDIZMJ-FOMYWIRZSA-N OFM 3222 C40H63N3O4S2 714.08 2193 11.7 -7.43 37517-26-3 70.16 2 pipotiazine palmitate " -INDIGO-08151712112D 49 52 0 0 0 0 0 0 0 0999 V2000 -0.7145 -3.6609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.6609 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -2.9465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -4.3754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.8984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.8984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -5.3109 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.8984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -5.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.8984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.6609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.6609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -2.4234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -1.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -1.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 0.0516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.6609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -1.1859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 -0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 -0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 25 29 1 0 0 0 0 29 30 1 0 0 0 0 22 30 1 0 0 0 0 18 31 1 0 0 0 0 10 31 1 0 0 0 0 31 32 2 0 0 0 0 7 32 1 0 0 0 0 28 33 1 0 0 0 0 33 34 2 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 33 35 1 0 0 0 0 48 49 1 0 0 0 0 M END " f 12 27 1 0 0 1 23 NA 7 0 InChI=1S/C40H63N3O4S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-22-40(44)47-32-27-34-25-30-42(31-26-34)28-19-29-43-36-20-17-18-21-38(36)48-39-24-23-35(33-37(39)43)49(45,46)41(2)3/h17-18,20-21,23-24,33-34H,4-16,19,22,25-32H2,1-3H3 CCCCCCCCCCCCCCCC(=O)OCCC1CCN(CCCN2C3=CC=CC=C3SC3=CC=C(C=C23)S(=O)(=O)N(C)C)CC1 25 KTOYYUONFQWSMW-UHFFFAOYSA-N 3223 C27H37FO6 476.585 829 3.91 -4.85 33755-46-3 100.9 0 dexamethasone valerate " -INDIGO-08151712112D 36 39 0 0 0 0 0 0 0 0999 V2000 -0.6860 -1.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6860 -2.3897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0266 -1.9740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6860 -3.2232 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3986 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7413 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0266 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7392 -2.3897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3986 -3.6389 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7392 -3.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1112 -2.3897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4082 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7413 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6880 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4560 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1112 -3.2232 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3986 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8259 -1.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8218 -0.8478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8218 -2.2771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4560 -1.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1112 -4.0484 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8238 -3.6389 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1112 -4.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5365 -1.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8238 -2.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8238 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5365 -3.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2491 -0.8478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5365 -4.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2491 -3.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9638 -1.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2491 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9638 -4.8818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3986 -2.8136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6860 -4.0484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 6 0 0 0 3 7 1 1 0 0 0 3 8 1 0 0 0 0 9 4 1 0 0 0 0 4 10 1 0 0 0 0 4 36 1 6 0 0 0 11 5 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 2 0 0 0 0 8 10 1 0 0 0 0 8 15 1 6 0 0 0 16 9 1 0 0 0 0 9 17 1 0 0 0 0 9 35 1 1 0 0 0 11 16 1 0 0 0 0 11 18 1 1 0 0 0 12 19 1 0 0 0 0 12 20 2 0 0 0 0 13 21 1 0 0 0 0 16 22 1 6 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 19 25 1 0 0 0 0 23 26 1 1 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 24 27 1 0 0 0 0 25 29 1 0 0 0 0 27 30 2 0 0 0 0 28 31 2 0 0 0 0 29 32 1 0 0 0 0 30 33 1 0 0 0 0 31 33 1 0 0 0 0 33 34 2 0 0 0 0 M END " f 0 20 7 0 1 3 7 NA 6 2 InChI=1S/C27H37FO6/c1-5-6-7-23(33)34-27(22(32)15-29)16(2)12-20-19-9-8-17-13-18(30)10-11-24(17,3)26(19,28)21(31)14-25(20,27)4/h10-11,13,16,19-21,29,31H,5-9,12,14-15H2,1-4H3/t16-,19+,20+,21+,24+,25+,26+,27+/m1/s1 CCCCC(=O)O[C@@]1([C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(=O)CO 24 SNHRLVCMMWUAJD-OMPPIWKSSA-N OFP 3224 C27H37FO6 476.585 354 3.91 -4.85 2152-44-5 100.9 0 betamethasone valerate 43 -methasone " -INDIGO-08151712112D 38 41 0 0 0 0 0 0 0 0999 V2000 2.1083 -3.6094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3933 -4.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3933 -4.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1083 -5.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8234 -4.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8234 -4.0219 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6784 -5.2594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5383 -5.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2534 -4.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2534 -4.0219 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5383 -3.6094 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9683 -3.6094 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9683 -2.7844 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2534 -2.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5383 -2.7844 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8234 -3.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2534 -3.1969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9683 -1.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8234 -2.3719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5383 -4.4344 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9683 -4.4344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5383 -1.9594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7521 -3.8638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2380 -3.1969 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7521 -2.5276 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5771 -2.5276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8797 -3.1969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6505 -3.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7521 -1.7026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0370 -1.2901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4672 -1.2901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4672 -0.4651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2922 -2.1151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2922 -1.2901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0070 -2.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7221 -2.1151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4370 -2.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1521 -2.1151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 3 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 6 16 1 1 0 0 0 10 17 1 1 0 0 0 13 18 1 1 0 0 0 15 19 1 1 0 0 0 11 20 1 6 0 0 0 12 21 1 6 0 0 0 15 22 1 6 0 0 0 12 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 13 25 1 0 0 0 0 25 26 1 6 0 0 0 24 27 1 6 0 0 0 24 28 1 1 0 0 0 25 29 1 1 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 26 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 M END " Betamethasone valerate has anti-inflammatory, antipruritic, and vasoconstrictive properties. The mechanism of the anti-inflammatory activity of the topical steroids, in general, is unclear. However, corticosteroids are thought to act by the induction of phospholipase A2 inhibitory proteins, collectively called lipocortins. It is postulated that these proteins control the biosynthesis of potent mediators of inflammation such as prostaglandins and leukotrienes by inhibiting the release of their common precursor arachidonic acid. Arachidonic acid is released from membrane phospholipids by phospholipase A2. f 0 20 7 0 1 3 7 NA 6 2 InChI=1S/C27H37FO6/c1-5-6-7-23(33)34-27(22(32)15-29)16(2)12-20-19-9-8-17-13-18(30)10-11-24(17,3)26(19,28)21(31)14-25(20,27)4/h10-11,13,16,19-21,29,31H,5-9,12,14-15H2,1-4H3/t16-,19-,20-,21-,24-,25-,26-,27-/m0/s1 CCCCC(=O)O[C@@]1([C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(=O)CO 24 37 SNHRLVCMMWUAJD-SUYDQAKGSA-N OFP 3225 C23H28N2O5S2 476.61 2586 2.1 -5.14 111902-57-9 95.94 0 temocapril -pril " -INDIGO-08151712112D 32 34 0 0 0 0 0 0 0 0999 V2000 2.4520 -4.4165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1669 -4.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -4.0047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8818 -4.4165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1669 -3.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5527 -3.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2209 -4.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8091 -2.8412 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5691 -5.3977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3954 -4.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0656 -3.1976 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8091 -2.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3114 -5.0740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1209 -4.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1536 -1.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4913 -1.5097 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3114 -5.8996 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4220 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2537 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0263 -6.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4036 -6.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7412 -5.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1185 -5.8996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4036 -7.1368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4541 -6.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8252 -6.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1690 -5.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4541 -7.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5401 -5.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8839 -6.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1690 -7.5506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8839 -7.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 8 6 1 0 0 0 0 7 9 2 0 0 0 0 10 7 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 6 0 0 0 10 13 1 1 0 0 0 10 14 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 17 13 1 6 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 28 31 2 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 M END " f 10 10 3 0 0 3 11 NA 7 2 InChI=1S/C23H28N2O5S2/c1-2-30-23(29)17(11-10-16-7-4-3-5-8-16)24-18-15-32-20(19-9-6-12-31-19)13-25(22(18)28)14-21(26)27/h3-9,12,17-18,20,24H,2,10-11,13-15H2,1H3,(H,26,27)/t17-,18-,20-/m0/s1 CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CS[C@@H](CN(CC(O)=O)C1=O)C1=CC=CS1 20 FIQOFIRCTOWDOW-BJLQDIEVSA-N 5039 C57H65F5N10O8 1113.201 5244 7.92 -5.3 1353900-92-1 199.58 3 pibrentasvir 1 -asvir " -INDIGO-08151712112D 88 97 0 0 0 0 0 0 0 0999 V2000 -0.2652 -9.6402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9326 -10.1251 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6777 -10.9097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1473 -10.9097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4022 -10.1251 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1869 -9.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7172 -9.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2652 -8.8152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8000 -10.4222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5846 -10.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7562 -9.3603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1431 -8.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3584 -9.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4317 -8.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1462 -9.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1462 -9.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4317 -10.2827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7172 -9.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7592 -8.4932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4237 -7.7395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6033 -7.8257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4786 -8.0546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2991 -8.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4706 -8.9478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8362 -7.0250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8511 -7.5278 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1718 -6.2714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9923 -6.3576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1638 -7.1645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4493 -7.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1866 -6.7741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4642 -8.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1786 -7.6673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0071 -6.8603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7593 -5.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9343 -5.5569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7741 -6.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9491 -6.0596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1866 -5.3451 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1718 -4.8424 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9968 -4.8424 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7593 -4.1279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4093 -4.1279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4093 -5.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2343 -4.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7741 -4.6307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0116 -5.3451 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4241 -4.6307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4241 -6.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2491 -4.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1866 -3.9162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1718 -3.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7741 -3.2017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0116 -3.9162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9968 -3.4135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7593 -2.6990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1718 -1.9845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1866 -2.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2652 -7.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9796 -7.5777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9796 -8.4027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4493 -8.4027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4493 -7.5777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2652 -6.3401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2652 -4.6901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9796 -5.1026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9796 -5.9276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4493 -5.9276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4493 -5.1026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2652 -3.8651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2652 -2.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9796 -2.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9796 -3.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4493 -3.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4493 -2.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2652 -1.3901 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1638 -7.1652 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6941 -7.1652 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9856 -10.7085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5160 -10.7085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2529 -6.4417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2677 -6.9444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8218 -4.8424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8366 -5.3451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6284 -11.2292 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4317 -11.1077 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3468 -4.8424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3616 -5.3451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 1 0 0 0 2 7 1 6 0 0 0 1 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 6 9 2 0 0 0 0 6 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 14 18 2 0 0 0 0 17 7 2 0 0 0 0 7 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 14 21 1 0 0 0 0 15 19 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 12 22 1 0 0 0 0 11 24 1 0 0 0 0 25 20 1 6 0 0 0 26 23 1 1 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 25 1 0 0 0 0 27 25 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 31 34 1 0 0 0 0 31 26 1 0 0 0 0 26 32 1 0 0 0 0 27 35 1 0 0 0 0 35 36 2 0 0 0 0 31 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 35 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 6 0 0 0 41 43 1 1 0 0 0 41 44 1 0 0 0 0 43 45 1 0 0 0 0 39 46 1 1 0 0 0 39 47 1 0 0 0 0 47 48 1 6 0 0 0 47 49 1 0 0 0 0 48 50 1 0 0 0 0 46 51 1 0 0 0 0 42 52 1 0 0 0 0 51 53 1 0 0 0 0 51 54 2 0 0 0 0 52 55 2 0 0 0 0 52 56 1 0 0 0 0 56 57 1 0 0 0 0 53 58 1 0 0 0 0 59 60 2 0 0 0 0 60 61 1 0 0 0 0 62 63 2 0 0 0 0 59 63 1 0 0 0 0 61 8 2 0 0 0 0 8 62 1 0 0 0 0 59 64 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 68 69 1 0 0 0 0 65 69 1 0 0 0 0 67 64 1 0 0 0 0 64 68 1 0 0 0 0 65 70 1 0 0 0 0 71 72 2 0 0 0 0 72 73 1 0 0 0 0 74 75 2 0 0 0 0 71 75 1 0 0 0 0 73 70 2 0 0 0 0 70 74 1 0 0 0 0 71 76 1 0 0 0 0 63 77 1 0 0 0 0 60 78 1 0 0 0 0 5 79 1 6 0 0 0 2 80 1 1 0 0 0 25 81 1 1 0 0 0 26 82 1 6 0 0 0 41 83 1 6 0 0 0 47 84 1 1 0 0 0 9 85 1 0 0 0 0 17 86 1 0 0 0 0 40 87 1 1 0 0 0 39 88 1 6 0 0 0 M END " Pibrentasvir is an inhibitor of HCV NS5A, which is essential for viral RNA replication and virion assembly. The mechanism of action of pibrentasvir has been characterized based on cell culture antiviral activity and drug resistance mapping studies. f 26 27 4 0 5 4 17 NA 18 4 InChI=1S/C57H65F5N10O8/c1-29(77-3)49(67-56(75)79-5)54(73)70-19-7-9-47(70)52-63-41-25-35(37(59)27-43(41)65-52)45-15-16-46(72(45)34-23-39(61)51(40(62)24-34)69-21-17-32(18-22-69)31-11-13-33(58)14-12-31)36-26-42-44(28-38(36)60)66-53(64-42)48-10-8-20-71(48)55(74)50(30(2)78-4)68-57(76)80-6/h11-14,23-30,32,45-50H,7-10,15-22H2,1-6H3,(H,63,65)(H,64,66)(H,67,75)(H,68,76)/t29-,30-,45-,46-,47+,48+,49+,50+/m1/s1 CO[C@H](C)[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1C1=NC2=CC([C@H]3CC[C@@H](N3C3=CC(F)=C(N4CCC(CC4)C4=CC=C(F)C=C4)C(F)=C3)C3=C(F)C=C4NC(=NC4=C3)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)=C(F)C=C2N1 58 1 VJYSBPDEJWLKKJ-NLIMODCCSA-N ONP 3226 C22H21ClN2O8 476.87 3333 -0.44 -2.94 2013-58-3 181.62 1 meclocycline -cycline " -INDIGO-08151712112D 35 38 0 0 0 0 0 0 0 0999 V2000 0.7106 -4.2142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -3.3890 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7106 -2.5576 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0020 -3.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -3.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -2.1419 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0020 -2.1419 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0020 -4.6299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -3.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -4.6299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1358 -3.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -1.1488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1358 -2.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -2.5576 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4293 -3.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8504 -3.8026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8504 -2.1460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4293 -2.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4293 -4.6299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 -3.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5651 -3.3890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8504 -4.6278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4293 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 -2.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8545 -3.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8545 -2.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8545 -4.6299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5671 -3.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8545 -1.3167 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5671 -2.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -1.7324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -1.7324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 7 3 1 0 0 0 0 3 35 1 6 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 6 0 0 0 6 13 1 0 0 0 0 7 14 1 6 0 0 0 15 7 1 0 0 0 0 15 9 1 0 0 0 0 9 16 1 0 0 0 0 11 13 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 15 21 1 0 0 0 0 15 34 1 6 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 17 25 2 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 2 0 0 0 0 29 32 1 0 0 0 0 29 33 2 0 0 0 0 31 33 1 0 0 0 0 M END " f 6 7 9 0 1 3 2 NA 10 6 InChI=1S/C22H21ClN2O8/c1-6-9-7(23)4-5-8(26)11(9)16(27)12-10(6)17(28)14-15(25(2)3)18(29)13(21(24)32)20(31)22(14,33)19(12)30/h4-5,10,14-15,17,26,28-30,33H,1H2,2-3H3,(H2,24,32)/t10-,14-,15+,17+,22+/m1/s1 CN(C)[C@H]1[C@@H]2[C@@H](O)[C@@H]3C(=C)C4=C(C(O)=CC=C4Cl)C(=O)C3=C(O)[C@]2(O)C(=O)C(C(N)=O)=C1O 25 GGQJXCQBBONZFX-IWVLMIASSA-N OFM 3227 C27H25ClN2O4 476.96 1138 6.33 -6.01 23111-34-4 66.92 1 feclobuzone -buzone " -INDIGO-08151712112D 34 37 0 0 0 0 0 0 0 0999 V2000 -0.1802 -4.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5343 -4.4894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8946 -4.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2488 -4.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8946 -5.4823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7258 -4.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6285 -3.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2488 -5.7259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9632 -4.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6173 -5.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2109 -5.1568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9653 -3.7177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1658 -3.4904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2815 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9632 -3.6644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6797 -4.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3297 -5.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6797 -3.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2815 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6797 -3.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3922 -4.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0523 -5.8692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6797 -2.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3922 -3.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9980 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5691 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3922 -3.6644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3922 -2.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1087 -3.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9980 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5691 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1066 -3.2509 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.1087 -2.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2815 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 7 14 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 17 22 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 25 2 0 0 0 0 19 26 1 0 0 0 0 20 27 2 0 0 0 0 21 27 1 0 0 0 0 23 28 1 0 0 0 0 24 29 2 0 0 0 0 25 30 1 0 0 0 0 26 31 2 0 0 0 0 27 32 1 0 0 0 0 28 33 2 0 0 0 0 29 33 1 0 0 0 0 30 34 2 0 0 0 0 31 34 1 0 0 0 0 M END " f 18 6 3 0 1 3 9 NA 6 0 InChI=1S/C27H25ClN2O4/c1-2-3-18-27(19-34-24(31)20-14-16-21(28)17-15-20)25(32)29(22-10-6-4-7-11-22)30(26(27)33)23-12-8-5-9-13-23/h4-17H,2-3,18-19H2,1H3 CCCCC1(COC(=O)C2=CC=C(Cl)C=C2)C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1 27 OZKQTMYKYQGCME-UHFFFAOYSA-N 3254 2443 65666-07-1 silymarin A mixture of flavonoids extracted from seeds of the MILK THISTLE, Silybum marianum. It consists primarily of silybin and its isomers, silicristin and silidianin. Silymarin displays antioxidant and membrane stabilizing activity. It protects various tissues and organs against chemical injury, and shows potential as an antihepatoxic agent. f NA 3228 C29H33ClN2O2 477.05 1599 4.66 -5.74 53179-11-6 43.78 0 loperamide 248 " -INDIGO-08151712112D 34 37 0 0 0 0 0 0 0 0999 V2000 -2.0246 -3.3593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3102 -3.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0246 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9786 -3.9161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7390 -2.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5957 -3.3593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3102 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7370 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6910 -3.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9786 -4.7411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7390 -2.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4515 -3.3593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1187 -3.7728 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5957 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3102 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4074 -3.9161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6910 -5.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4515 -1.7093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1679 -2.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8332 -3.3593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1187 -4.5978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4074 -4.7411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1679 -2.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5497 -3.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8332 -5.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5497 -4.5978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5497 -5.4228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2641 -5.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2641 -5.8343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9786 -4.5978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9786 -6.2478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6930 -5.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6930 -5.8343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4074 -6.2478 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 2 0 0 0 0 11 18 1 0 0 0 0 12 19 2 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 16 22 2 0 0 0 0 17 22 1 0 0 0 0 18 23 2 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 24 26 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 2 0 0 0 0 31 33 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 M END " One of the long-acting synthetic ANTIDIARRHEALS; it is not significantly absorbed from the gut, and has no effect on the adrenergic system or central nervous system, but may antagonize histamine and interfere with acetylcholine release locally. f 18 10 1 0 1 1 7 NA 4 1 InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3 CN(C)C(=O)C(CCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1 24 247 RDOIQAHITMMDAJ-UHFFFAOYSA-N OFP 3230 C14H17BrN6O2S3 477.41 979 1.12 -4.25 100981-43-9 133.32 0 ebrotidine -tidine " -INDIGO-08151712112D 26 27 0 0 0 0 0 0 0 0999 V2000 -1.8331 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1191 -2.3855 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5472 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4051 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1998 -1.8802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8152 -3.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3089 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8832 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6458 -3.1569 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0230 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5972 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7370 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3112 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4510 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3112 -3.2100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0252 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1650 -2.3855 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5783 -3.0996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7538 -3.0996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8791 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8791 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5951 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5951 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3071 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3071 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0232 -0.7365 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M END " an H2-receptor antagonist and gastric mucosa protector f 9 3 2 0 1 2 7 NA 8 4 InChI=1S/C14H17BrN6O2S3/c15-10-1-3-12(4-2-10)26(22,23)19-9-18-5-6-24-7-11-8-25-14(20-11)21-13(16)17/h1-4,8-9H,5-7H2,(H,18,19)(H4,16,17,20,21) NC(=N)NC1=NC(CSCCN\C=N\S(=O)(=O)C2=CC=C(Br)C=C2)=CS1 18 ZQHFZHPUZXNPMF-UHFFFAOYSA-N 3231 C23H23N7O5 477.481 4117 0.39 -4.43 146464-95-1 207.3 1 pralatrexate 3 -trexate " -INDIGO-08151712112D 35 37 0 0 0 0 0 0 0 0999 V2000 -4.6429 -2.3829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6429 -3.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3553 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -4.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -3.2079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3553 -4.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -4.8702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6429 -4.8702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5057 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0698 -4.8681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5057 -4.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7913 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0768 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0768 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3623 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0768 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3623 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0768 -6.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 -1.9735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9264 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6409 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9264 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3553 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0698 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3553 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 3 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 27 25 1 6 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 2 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 M END " Pralatrexate is a folate analog metabolic inhibitor that competitively inhibits dihydrofolate reductase. It is also a competitive inhibitor for polyglutamylation by the enzyme folylpolyglutamyl synthetase. This inhibition results in the depletion of thymidine and other biological molecules the synthesis of which depends on single carbon transfer. f 12 6 3 2 0 3 10 NA 12 5 InChI=1S/C23H23N7O5/c1-2-3-14(10-15-11-26-20-18(27-15)19(24)29-23(25)30-20)12-4-6-13(7-5-12)21(33)28-16(22(34)35)8-9-17(31)32/h1,4-7,11,14,16H,3,8-10H2,(H,28,33)(H,31,32)(H,34,35)(H4,24,25,26,29,30)/t14?,16-/m0/s1 NC1=NC2=NC=C(CC(CC#C)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N=C2C(N)=N1 22 2 OGSBUKJUDHAQEA-WMCAAGNKSA-N ONP 3250 C22H27N9O4 481.517 3553 -0.25 -3.37 636-47-5 181.06 2 stallimycin -mycin " -INDIGO-08151712112D 35 37 0 0 0 0 0 0 0 0999 V2000 0.5490 -3.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5490 -3.1608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2639 -4.3980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1659 -4.3980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2639 -2.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4322 -5.1703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8194 -3.8921 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5322 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9194 -3.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2659 -5.1703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8194 -3.0665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5036 -4.3980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3639 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6015 -2.7470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9809 -5.5820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0788 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3861 -3.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6958 -5.1703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7937 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0788 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6958 -4.3448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4107 -5.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5086 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6770 -6.3543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0641 -5.0781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2235 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5086 -6.3543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0641 -4.2526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7483 -5.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9385 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2235 -6.7681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9385 -0.7374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6534 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9385 -6.3543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6534 -6.7681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 12 2 0 0 0 0 10 15 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 2 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 27 29 2 0 0 0 0 27 31 1 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 31 34 1 0 0 0 0 34 35 2 0 0 0 0 M END " f 12 5 5 0 0 5 9 NA 13 6 InChI=1S/C22H27N9O4/c1-29-9-13(26-12-32)6-17(29)21(34)28-15-8-18(31(3)11-15)22(35)27-14-7-16(30(2)10-14)20(33)25-5-4-19(23)24/h6-12H,4-5H2,1-3H3,(H3,23,24)(H,25,33)(H,26,32)(H,27,35)(H,28,34) CN1C=C(NC(=O)C2=CC(NC(=O)C3=CC(NC=O)=CN3C)=CN2C)C=C1C(=O)NCCC(N)=N 24 UPBAOYRENQEPJO-UHFFFAOYSA-N 3232 C26H29F2N7 477.564 127 6.59 -4.52 27469-53-0 69.21 1 almitrine " -INDIGO-08151712112D 35 38 0 0 0 0 0 0 0 0999 V2000 2.1434 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.4485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -6.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8558 -6.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -6.9235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8558 -6.9235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.6235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -7.3370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -3.2120 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -8.1620 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.6235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -3.6235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0032 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 20 24 2 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 2 0 0 0 0 33 35 2 0 0 0 0 M END " A respiratory stimulant that enhances respiration by acting as an agonist of peripheral chemoreceptors located on the carotid bodies. The drug increases arterial oxygen tension while decreasing arterial carbon dioxide tension in patients with chronic obstructive pulmonary disease. It may also prove useful in the treatment of nocturnal oxygen desaturation without impairing the quality of sleep. f 15 7 4 0 2 0 10 NA 7 2 InChI=1S/C26H29F2N7/c1-3-13-29-24-31-25(30-14-4-2)33-26(32-24)35-17-15-34(16-18-35)23(19-5-9-21(27)10-6-19)20-7-11-22(28)12-8-20/h3-12,23H,1-2,13-18H2,(H2,29,30,31,32,33) FC1=CC=C(C=C1)C(N1CCN(CC1)C1=NC(NCC=C)=NC(NCC=C)=N1)C1=CC=C(F)C=C1 24 OBDOVFRMEYHSQB-UHFFFAOYSA-N 3312 C26H44O9 500.629 1857 1.54 -4.28 12650-69-0 146.05 1 mupirocin 62 " -INDIGO-08151712112D 37 38 0 0 0 0 0 0 0 0999 V2000 -5.3625 -4.6848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6480 -4.2723 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9336 -4.6848 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6480 -3.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2191 -4.2723 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8066 -3.5578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3941 -4.2723 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9336 -5.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2191 -5.0973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3941 -5.0973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6797 -4.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9652 -4.2723 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2507 -3.0348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9652 -3.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2507 -4.6848 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4637 -4.2723 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4637 -3.4473 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1782 -3.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2507 -5.5098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1782 -4.6848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8927 -3.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6071 -3.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8927 -4.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3216 -3.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0361 -3.0348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3216 -4.2723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7506 -3.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4650 -3.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1795 -3.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8940 -3.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6084 -3.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3229 -3.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0374 -3.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7519 -3.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4663 -3.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1808 -3.0348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4663 -4.2723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 1 0 0 0 3 5 1 0 0 0 0 6 5 1 0 0 0 0 5 7 1 0 0 0 0 7 6 1 0 0 0 0 3 8 1 1 0 0 0 5 9 1 1 0 0 0 7 10 1 6 0 0 0 7 11 1 0 0 0 0 12 11 1 1 0 0 0 14 12 1 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 17 18 1 1 0 0 0 15 19 1 6 0 0 0 16 20 1 6 0 0 0 18 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 M END " A topically used antibiotic from a strain of Pseudomonas fluorescens. It has shown excellent activity against gram-positive staphylococci and streptococci. The antibiotic is used primarily for the treatment of primary and secondary skin disorders, nasal infections, and wound healing. f 0 22 4 0 0 2 17 NA 9 4 InChI=1S/C26H44O9/c1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27/h13,17-21,24-27,31-32H,4-12,14-15H2,1-3H3,(H,28,29)/b16-13+/t17-,18-,19-,20-,21-,24+,25-,26-/m0/s1 C[C@H](O)[C@H](C)[C@@H]1O[C@H]1C[C@H]1CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCCC(O)=O)[C@H](O)[C@@H]1O 11 62 MINDHVHHQZYEEK-HBBNESRFSA-N OFP 3236 C25H31FO8 478.513 2727 1.9 -4.3 67-78-7 127.2 0 triamcinolone diacetate -olone " -INDIGO-08151712112D 36 39 0 0 0 0 0 0 0 0999 V2000 0.3522 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 -3.2149 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3522 -4.0484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0669 -2.7992 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3604 -2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3604 -4.4641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7795 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -2.3877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7795 -3.2149 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0730 -3.2149 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0730 -4.0484 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3604 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3502 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4941 -2.8033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 -2.8033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -4.8736 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -4.4641 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0730 -5.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2088 -3.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2108 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9235 -2.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2088 -4.0402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -5.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 -4.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9255 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2108 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9255 -5.7070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3604 -3.6388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 -4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 36 1 6 0 0 0 4 8 1 1 0 0 0 4 9 1 6 0 0 0 4 10 1 0 0 0 0 11 5 1 0 0 0 0 12 6 1 0 0 0 0 6 13 1 0 0 0 0 6 35 1 1 0 0 0 10 7 1 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 10 16 1 6 0 0 0 12 11 1 0 0 0 0 11 17 1 1 0 0 0 12 18 1 6 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 16 22 1 0 0 0 0 19 23 1 1 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 20 24 1 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 22 28 2 0 0 0 0 24 29 2 0 0 0 0 25 30 2 0 0 0 0 26 31 1 0 0 0 0 26 32 2 0 0 0 0 29 33 1 0 0 0 0 30 33 1 0 0 0 0 33 34 2 0 0 0 0 M END " lysyl oxidase antagonist; Polcortolon may also refers to triamcinolone f 0 17 8 0 1 4 6 NA 8 2 InChI=1S/C25H31FO8/c1-13(27)33-12-20(31)25(32)21(34-14(2)28)10-18-17-6-5-15-9-16(29)7-8-22(15,3)24(17,26)19(30)11-23(18,25)4/h7-9,17-19,21,30,32H,5-6,10-12H2,1-4H3/t17-,18-,19-,21+,22-,23-,24-,25+/m0/s1 CC(=O)OCC(=O)[C@@]1(O)[C@@H](C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)OC(C)=O 26 XGMPVBXKDAHORN-RBWIMXSLSA-N OFM 3238 C29H34O6 478.585 2730 4.62 -5.17 10310-32-4 66.38 0 tribenoside " -INDIGO-08151712112D 36 39 0 0 0 0 0 0 0 0999 V2000 0.2538 -4.4484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9683 -4.8619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2538 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4606 -4.8619 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6827 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9683 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7267 -5.6337 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1136 -4.3563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5077 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9683 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0123 -6.0452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5579 -5.6337 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7974 -4.8619 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5077 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2242 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6827 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7022 -5.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0430 -6.3010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5118 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2242 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9386 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6827 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3992 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4166 -6.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2263 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9386 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3992 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1137 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4166 -6.8701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1331 -5.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9407 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1137 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1331 -7.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8455 -6.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8455 -6.8701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1720 -5.3921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 3 1 0 0 0 0 4 1 1 6 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 7 4 1 0 0 0 0 4 8 1 0 0 0 0 4 36 1 1 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 6 0 0 0 12 7 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 1 0 0 0 13 19 1 4 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 19 25 1 0 0 0 0 20 26 2 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 23 28 2 0 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 27 32 2 0 0 0 0 28 32 1 0 0 0 0 29 33 1 0 0 0 0 30 34 2 0 0 0 0 33 35 2 0 0 0 0 34 35 1 0 0 0 0 M END " anti-inflammatory agent used in edema of extremities, varicose veins & phlebitis; minor descriptor (75-86); on-line & INDEX MEDICUS search GLYCOSIDES (75-86); RN given refers to parent cpd without isomeric designation f 18 11 0 0 0 0 13 NA 6 1 InChI=1S/C29H34O6/c1-2-32-29-26(30)28(34-20-24-16-10-5-11-17-24)27(35-29)25(33-19-23-14-8-4-9-15-23)21-31-18-22-12-6-3-7-13-22/h3-17,25-30H,2,18-21H2,1H3/t25-,26-,27-,28-,29?/m1/s1 CCOC1O[C@H]([C@@H](COCC2=CC=CC=C2)OCC2=CC=CC=C2)[C@H](OCC2=CC=CC=C2)[C@H]1O 22 ULLNJSBQMBKOJH-VIVFLBMVSA-N 3239 C29H38N2O4 478.633 3129 4.46 -4.79 4914-30-1 52.19 0 dihydroemetine " -INDIGO-08151712112D 37 41 0 0 0 0 0 0 0 0999 V2000 1.0686 -2.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -3.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -2.3993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3562 -4.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -4.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0666 -1.9837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -4.8743 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4996 -3.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -4.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -2.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0666 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -5.2878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -5.2878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -4.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7831 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -6.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -4.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -6.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7831 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -2.3972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -6.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -6.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -5.2878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -0.7411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2120 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -6.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5037 -4.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2120 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5037 -6.5243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -5.2878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -6.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -5.6993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -1.5743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 1 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 8 4 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 36 1 1 0 0 0 9 16 1 0 0 0 0 10 15 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 13 18 1 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 17 23 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 21 27 2 0 0 0 0 22 26 1 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 25 30 2 0 0 0 0 27 30 1 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 30 33 1 0 0 0 0 31 34 1 0 0 0 0 33 35 1 0 0 0 0 3 37 1 1 0 0 0 M END " was MH 1991-94 (see under EMETINE 1976-90); use EMETINE to search DEHYDROEMETINE 1976-94; amebicide, derivative of emetine f 12 15 2 0 0 0 7 NA 6 1 InChI=1S/C29H38N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,24-25,30H,6-12,17H2,1-5H3/t24-,25+/m1/s1 CCC1=C(C[C@H]2NCCC3=CC(OC)=C(OC)C=C23)C[C@@H]2N(CCC3=C2C=C(OC)C(OC)=C3)C1 26 XXLZPUYGHQWHRN-RPBOFIJWSA-N 847 C15H32N2 240.434 2096 -6.11 -7.43 144-44-5 0 pentolonium " -INDIGO-08151712092D 17 18 0 0 0 0 0 0 0 0999 V2000 -1.3982 -4.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6837 -3.8855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3982 -5.1240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6837 -3.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6837 -4.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7452 -5.6297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0819 -5.6297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0307 -2.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0113 -6.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8424 -6.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0307 -1.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7452 -1.4105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2723 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.9069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9826 -2.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0819 -1.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8138 -2.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 17 1 0 0 0 0 M CHG 2 3 1 12 1 M END " A nicotinic antagonist that has been used as a ganglionic blocking agent in hypertension. f 0 15 0 0 0 0 6 NA 2 0 InChI=1S/C15H32N2/c1-16(12-6-7-13-16)10-4-3-5-11-17(2)14-8-9-15-17/h3-15H2,1-2H3/q+2 C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1 8 XSBSKEQEUFOSDD-UHFFFAOYSA-N OFM 3240 C29H38N4O10 602.641 1619 -4.07 -2.66 992-21-2 242.98 3 lymecycline -cycline " -INDIGO-08151712112D 45 48 0 0 0 0 0 0 0 0999 V2000 -2.5050 -4.0440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5050 -3.2192 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5050 -2.3883 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2172 -3.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7928 -3.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2172 -1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7928 -1.9729 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2172 -4.4594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9294 -3.2192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7928 -4.4594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0785 -3.2192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9294 -2.3883 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7928 -1.1481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0785 -2.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6416 -3.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3643 -3.6326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6416 -1.9729 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0785 -0.7367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5070 -0.7367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3643 -1.9770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6416 -4.4594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3558 -3.2192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3500 -3.2192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3643 -4.4574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6416 -1.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4786 -1.4899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3558 -2.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0680 -3.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0642 -3.6326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0680 -1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0680 -4.4594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7802 -3.2192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7784 -3.2192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7802 -2.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4927 -3.6326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2069 -3.2192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9212 -3.6326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6354 -3.2192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3497 -3.6326 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0639 -3.2192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3497 -4.4574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7781 -3.6326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0639 -2.3944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9294 -1.5636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5050 -1.5636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 7 3 1 0 0 0 0 3 45 1 6 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 12 6 1 0 0 0 0 7 13 1 6 0 0 0 7 14 1 0 0 0 0 12 9 1 0 0 0 0 9 15 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 17 12 1 0 0 0 0 12 44 1 6 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 16 24 2 0 0 0 0 17 25 1 6 0 0 0 17 26 1 1 0 0 0 17 27 1 0 0 0 0 22 27 1 0 0 0 0 22 28 2 0 0 0 0 23 29 1 0 0 0 0 27 30 2 0 0 0 0 28 31 1 0 0 0 0 28 32 1 0 0 0 0 29 33 1 0 0 0 0 30 34 1 0 0 0 0 32 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 39 38 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 1 0 0 0 40 42 1 0 0 0 0 40 43 2 0 0 0 0 M END " A semisynthetic antibiotic related to TETRACYCLINE. It is more readily absorbed than TETRACYCLINE and can be used in lower doses. f 6 15 8 0 0 4 10 NA 14 9 InChI=1S/C29H38N4O10/c1-28(42)13-7-6-9-17(34)18(13)22(35)19-14(28)11-15-21(33(2)3)23(36)20(25(38)29(15,43)24(19)37)26(39)32-12-31-10-5-4-8-16(30)27(40)41/h6-7,9,14-16,21,31,34,36-37,42-43H,4-5,8,10-12,30H2,1-3H3,(H,32,39)(H,40,41)/t14-,15-,16-,21-,28+,29-/m0/s1 CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)[C@]2(O)C(=O)C(C(=O)NCNCCCC[C@H](N)C(O)=O)=C1O)C(=O)C1=C(O)C=CC=C1[C@@]3(C)O 26 AHEVKYYGXVEWNO-UEPZRUIBSA-N 3241 C22H23ClN2O8 478.88 624 -0.49 -3.27 57-62-5 181.62 1 chlortetracycline -cycline " -INDIGO-08151712112D 35 38 0 0 0 0 0 0 0 0999 V2000 0.7106 -4.0463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -3.2211 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7106 -2.3897 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0020 -3.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -3.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -1.9740 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0020 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -4.4620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -3.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -4.4620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1358 -3.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -1.1488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1358 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -2.3897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4293 -3.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8504 -3.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8504 -1.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4293 -1.9740 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4293 -4.4620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 -3.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5651 -3.2211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8504 -4.4600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4293 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6717 -1.0730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8545 -3.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8545 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8545 -4.4620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5672 -3.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8545 -1.1488 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5672 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4198 -1.5809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -1.5645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 35 1 6 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 6 0 0 0 6 13 1 0 0 0 0 14 7 1 0 0 0 0 14 9 1 0 0 0 0 9 15 1 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 14 34 1 6 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 16 24 2 0 0 0 0 20 25 1 6 0 0 0 20 26 1 1 0 0 0 20 27 1 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 2 0 0 0 0 29 32 1 0 0 0 0 29 33 2 0 0 0 0 31 33 1 0 0 0 0 M END " A TETRACYCLINE with a 7-chloro substitution. f 6 9 7 0 1 3 2 NA 10 6 InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26,28-29,32-33H,6H2,1-3H3,(H2,24,31)/t7-,8-,15-,21-,22-/m0/s1 CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)[C@]2(O)C(=O)C(C(N)=O)=C1O)C(=O)C1=C(C(Cl)=CC=C1O)[C@@]3(C)O 24 CYDMQBQPVICBEU-XRNKAMNCSA-N OFM 3242 C26H32ClFO5 478.99 3911 4.21 -5.44 25122-57-0 77.51 0 clobetasone butyrate " -INDIGO-08151712112D 35 38 0 0 0 0 0 0 0 0999 V2000 1.0976 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7644 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3850 -1.9740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1781 -0.8478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1781 -2.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3850 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3297 -2.3897 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0976 -2.3897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8927 -1.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0996 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3297 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3297 -1.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3297 -3.2231 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0423 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8122 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0976 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6053 -0.8478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8143 -1.1488 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0423 -3.6388 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7549 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7549 -3.2231 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0423 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4696 -1.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7549 -4.0484 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4675 -3.6388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7549 -4.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4675 -2.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4675 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1801 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1801 -4.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8927 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8927 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6074 -4.8818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0423 -2.8136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3297 -4.0484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 1 1 6 0 0 0 3 6 1 1 0 0 0 7 3 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 1 0 0 0 13 7 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 1 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 13 16 1 0 0 0 0 13 19 1 0 0 0 0 13 35 1 6 0 0 0 14 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 34 1 1 0 0 0 21 20 1 0 0 0 0 20 23 2 0 0 0 0 21 24 1 6 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 25 27 1 1 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 26 28 1 0 0 0 0 28 30 2 0 0 0 0 29 31 2 0 0 0 0 30 32 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 M END " f 0 18 8 0 2 4 6 NA 5 0 InChI=1S/C26H32ClFO5/c1-5-6-22(32)33-26(21(31)14-27)15(2)11-19-18-8-7-16-12-17(29)9-10-23(16,3)25(18,28)20(30)13-24(19,26)4/h9-10,12,15,18-19H,5-8,11,13-14H2,1-4H3/t15-,18-,19-,23-,24-,25-,26-/m0/s1 CCCC(=O)O[C@@]1([C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@]12C)C(=O)CCl 25 FBRAWBYQGRLCEK-AVVSTMBFSA-N 3243 C28H35ClN4O 479.07 1847 5.93 -4.43 89419-40-9 38.82 1 mosapramine -pramine " -INDIGO-08151712112D 34 39 0 0 0 0 0 0 0 0999 V2000 2.4960 -6.8764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7820 -7.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -6.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7820 -8.1141 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3519 -7.2896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3519 -6.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7820 -6.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3519 -8.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3601 -6.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3519 -5.6406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7820 -5.6406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3601 -8.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0762 -7.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -5.2273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0762 -8.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3540 -4.8161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3540 -3.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3601 -3.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3601 -2.7538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3519 -2.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0721 -2.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3519 -1.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0659 -2.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0721 -1.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7841 -2.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0552 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0659 -1.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7779 -2.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7754 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7841 -1.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4960 -2.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7779 -1.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4919 -2.7518 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4960 -1.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 22 27 2 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 24 30 1 0 0 0 0 25 31 2 0 0 0 0 26 29 1 0 0 0 0 27 32 1 0 0 0 0 28 32 2 0 0 0 0 28 33 1 0 0 0 0 30 34 2 0 0 0 0 31 34 1 0 0 0 0 M END " f 12 15 1 0 1 1 4 NA 5 1 InChI=1S/C28H35ClN4O/c29-23-12-11-22-10-9-21-6-1-2-7-24(21)32(25(22)20-23)16-5-15-31-18-13-28(14-19-31)27(34)30-26-8-3-4-17-33(26)28/h1-2,6-7,11-12,20,26H,3-5,8-10,13-19H2,(H,30,34) ClC1=CC=C2CCC3=C(C=CC=C3)N(CCCN3CCC4(CC3)N3CCCCC3NC4=O)C2=C1 30 PXUIZULXJVRBPC-UHFFFAOYSA-N 3244 C16H17N9O5S2 479.49 3076 0.18 -3.09 82547-58-8 190.81 1 cefteram cef- " -INDIGO-08151712112D 33 36 0 0 0 0 0 0 0 0999 V2000 0.9908 -5.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2764 -6.3258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7053 -6.3258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9908 -5.0893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2743 -4.6757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7033 -4.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2743 -3.8507 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5507 -4.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4198 -5.0893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7033 -3.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5507 -3.8507 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9908 -3.4393 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1341 -5.2592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1342 -4.6757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2631 -3.4393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4004 -3.9040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7873 -5.1814 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2631 -2.6143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2315 -3.9040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4690 -4.6757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4628 -1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5486 -2.2007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7167 -3.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2878 -1.9202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7483 -1.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0022 -2.3338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0952 -2.0124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4821 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7167 -1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4115 -1.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6510 -0.7370 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3767 -1.7503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2743 -3.0257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 7 5 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 11 7 1 0 0 0 0 7 12 1 0 0 0 0 7 33 1 6 0 0 0 11 8 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 1 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 18 22 2 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 2 0 0 0 0 26 29 1 0 0 0 0 27 30 2 0 0 0 0 28 31 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 M END " f 4 6 6 0 0 4 7 NA 14 3 InChI=1S/C16H17N9O5S2/c1-6-20-23-24(21-6)3-7-4-31-14-10(13(27)25(14)11(7)15(28)29)19-12(26)9(22-30-2)8-5-32-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29)/b22-9-/t10-,14-/m1/s1 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(CN3N=NC(C)=N3)=C(N2C1=O)C(O)=O)C1=CSC(N)=N1 24 XSPUSVIQHBDITA-RKYNPMAHSA-N 3245 C26H29N3O6 479.533 1909 5.23 -5.29 55985-32-5 111.01 1 nicardipine 25 -dipine " -INDIGO-08151712112D 35 37 0 0 0 0 0 0 0 0999 V2000 1.0706 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -2.3869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -6.0984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -6.0984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9284 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -6.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4995 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9284 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4995 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -4.8619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 6 4 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 12 15 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 14 21 2 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 17 24 2 0 0 0 0 18 25 1 0 0 0 0 20 26 1 0 0 0 0 23 27 1 0 0 0 0 23 28 2 0 0 0 0 24 28 1 0 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 27 31 2 0 0 0 0 27 32 1 0 0 0 0 29 33 1 0 0 0 0 30 34 2 0 0 0 0 33 35 2 0 0 0 0 34 35 1 0 0 0 0 M CHG 2 27 1 32 -1 M END " A potent calcium channel blockader with marked vasodilator action. It has antihypertensive properties and is effective in the treatment of angina and coronary spasms without showing cardiodepressant effects. It has also been used in the treatment of asthma and enhances the action of specific antineoplastic agents. t 12 8 6 0 0 2 11 NA 9 1 InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3 COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1 23 18 ZBBHBTPTTSWHBA-UHFFFAOYSA-N OFP 3246 C26H29N3O6 479.533 5 5.23 -5.29 76093-36-2 111.01 1 (S)-nicardipine -dipine " -INDIGO-08151712112D 35 37 0 0 0 0 0 0 0 0999 V2000 1.0706 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -2.3869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -4.4484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5016 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -6.0984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -6.0984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9284 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -6.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4995 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9284 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4995 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -4.8619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 6 4 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 6 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 12 15 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 14 21 2 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 17 24 2 0 0 0 0 18 25 1 0 0 0 0 20 26 1 0 0 0 0 23 27 1 0 0 0 0 23 28 2 0 0 0 0 24 28 1 0 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 27 31 2 0 0 0 0 27 32 1 0 0 0 0 29 33 1 0 0 0 0 30 34 2 0 0 0 0 33 35 2 0 0 0 0 34 35 1 0 0 0 0 M CHG 2 27 1 32 -1 M END " S-enantiomer of nicardipine is a calcium entry blocker (slow channel blocker or calcium ion antagonist) which inhibits the transmembrane influx of calcium ions into cardiac muscle and smooth muscle without changing serum calcium concentrations f 12 8 6 0 0 2 11 NA 9 1 InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3/t24-/m0/s1 COC(=O)C1=C(C)NC(C)=C([C@H]1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1 23 ZBBHBTPTTSWHBA-DEOSSOPVSA-N 3247 C29H40N2O4 480.649 1001 4.75 -5.23 483-18-1 52.19 0 emetine " -INDIGO-08151712112D 37 41 0 0 0 0 0 0 0 0999 V2000 1.0686 -2.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -3.6378 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3541 -2.3993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3562 -4.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -4.0493 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3582 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0666 -1.9837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -4.8743 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4996 -3.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -4.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -2.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0666 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -5.2878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -5.2878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -4.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3541 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7831 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -6.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -4.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -6.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7831 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -2.3972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -6.5242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -6.5242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -5.2878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -0.7411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2120 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -6.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5036 -4.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2120 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5036 -6.5242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -5.2878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -6.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -5.6992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3541 -3.2243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 6 0 0 0 2 1 1 6 0 0 0 2 4 1 0 0 0 0 5 2 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 37 1 1 0 0 0 8 4 1 0 0 0 0 5 9 1 1 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 36 1 1 0 0 0 9 16 1 0 0 0 0 10 15 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 13 18 1 0 0 0 0 14 20 1 0 0 0 0 14 21 2 0 0 0 0 15 22 1 0 0 0 0 17 23 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 22 26 1 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 27 30 2 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 30 33 1 0 0 0 0 31 34 1 0 0 0 0 33 35 1 0 0 0 0 M END " The principal alkaloid of ipecac, from the ground roots of Uragoga (or Cephaelis) ipecacuanha or U. acuminata, of the Rubiaceae. It is used as an amebicide in many different preparations and may cause serious cardiac, hepatic, or renal damage and violent diarrhea and vomiting. Emetine inhibits protein synthesis in EUKARYOTIC CELLS but not PROKARYOTIC CELLS. f 12 17 0 0 0 0 7 NA 6 1 InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1 CC[C@H]1CN2CCC3=CC(OC)=C(OC)C=C3[C@@H]2C[C@@H]1C[C@H]1NCCC2=CC(OC)=C(OC)C=C12 25 AUVVAXYIELKVAI-CKBKHPSWSA-N 3248 C28H37ClN4O 481.08 687 5.85 -4.75 47739-98-0 52.81 1 clocapramine -pramine " -INDIGO-08151712112D 34 38 0 0 0 0 0 0 0 0999 V2000 1.4260 -7.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1400 -8.1303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -8.1303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4260 -6.0517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4260 -5.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7099 -6.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1400 -6.4650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7099 -4.8160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -6.0517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8520 -6.0517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1400 -7.2895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -5.2272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5680 -6.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8520 -7.7007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7161 -4.8160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5680 -7.2895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7161 -3.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4301 -3.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4301 -2.7538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7181 -2.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1420 -2.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7181 -1.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -2.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1420 -1.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8560 -2.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0148 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -1.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7058 -2.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8454 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8560 -1.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5680 -2.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7058 -1.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4198 -2.7517 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5680 -1.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 22 27 2 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 24 30 1 0 0 0 0 25 31 2 0 0 0 0 26 29 1 0 0 0 0 27 32 1 0 0 0 0 28 32 2 0 0 0 0 28 33 1 0 0 0 0 30 34 2 0 0 0 0 31 34 1 0 0 0 0 M END " f 12 15 1 0 1 1 6 NA 5 1 InChI=1S/C28H37ClN4O/c29-24-12-11-23-10-9-22-7-2-3-8-25(22)33(26(23)21-24)18-6-15-31-19-13-28(14-20-31,27(30)34)32-16-4-1-5-17-32/h2-3,7-8,11-12,21H,1,4-6,9-10,13-20H2,(H2,30,34) NC(=O)C1(CCN(CCCN2C3=CC(Cl)=CC=C3CCC3=C2C=CC=C3)CC1)N1CCCCC1 25 QAZKXHSIKKNOHH-UHFFFAOYSA-N 3572 C33H49NO10S 651.81 1772 1.47 -4.41 90350-40-6 175.58 2 methylprednisolone suleptanate -pred- " -INDIGO-08151712112D 48 51 0 0 0 0 0 0 0 0999 V2000 -3.5795 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5795 -3.2150 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5795 -4.0484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8668 -2.7993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2921 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2921 -4.4641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1522 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8668 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1522 -2.3877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1522 -3.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0047 -3.2150 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0047 -4.0484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2921 -5.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1522 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5815 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7194 -2.8034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7173 -4.4641 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0047 -5.7112 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4375 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7173 -3.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7173 -5.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4299 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0047 -6.5364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7208 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4299 -5.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1426 -4.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7208 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1426 -5.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8572 -5.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5672 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2819 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9965 -1.5624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2819 -2.7993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7112 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9965 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4258 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1405 -1.9740 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.5542 -2.6887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7289 -2.6887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8552 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2921 -3.6389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0047 -4.8737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5795 -4.8737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 48 1 6 0 0 0 4 8 1 1 0 0 0 4 9 1 6 0 0 0 4 10 1 0 0 0 0 11 5 1 0 0 0 0 12 6 1 0 0 0 0 6 13 1 0 0 0 0 6 46 1 1 0 0 0 7 10 1 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 12 11 1 0 0 0 0 11 16 1 1 0 0 0 12 17 1 0 0 0 0 12 47 1 6 0 0 0 18 13 1 0 0 0 0 14 19 1 0 0 0 0 17 20 1 1 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 21 1 0 0 0 0 18 23 1 6 0 0 0 19 24 1 0 0 0 0 21 25 2 0 0 0 0 22 26 2 0 0 0 0 24 27 1 0 0 0 0 24 28 2 0 0 0 0 25 29 1 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 29 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 2 0 0 0 0 42 45 1 0 0 0 0 M END " prodrug of methylprednisolone f 0 25 8 0 0 4 14 NA 11 3 InChI=1S/C33H49NO10S/c1-21-17-23-24-12-14-33(40,32(24,3)19-26(36)30(23)31(2)13-11-22(35)18-25(21)31)27(37)20-44-29(39)10-8-6-5-7-9-28(38)34(4)15-16-45(41,42)43/h11,13,18,21,23-24,26,30,36,40H,5-10,12,14-17,19-20H2,1-4H3,(H,41,42,43)/t21-,23-,24-,26-,30+,31-,32-,33-/m0/s1 C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)COC(=O)CCCCCCC(=O)N(C)CCS(O)(=O)=O)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12 28 PSCNNGGPKIBAHB-WFVOKNHCSA-N OFP 3249 C27H23N5O4 481.512 2237 5.07 -5.2 103177-37-3 119.09 1 pranlukast -lukast " -INDIGO-08151712112D 36 40 0 0 0 0 0 0 0 0999 V2000 6.2109 -2.0588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2109 -2.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9254 -3.2963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6400 -2.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6400 -2.0588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9254 -1.6463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3545 -3.2963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0686 -2.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0686 -2.0588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3545 -1.6463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7818 -2.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4963 -3.2963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3545 -4.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0686 -4.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7831 -4.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7831 -3.2963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4977 -4.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2122 -4.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2122 -3.2963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4977 -2.8838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4977 -5.3570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9245 -2.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3545 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6784 -3.2207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2302 -2.6075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8178 -1.8934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0111 -2.0648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0672 -3.2963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3532 -2.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6386 -3.2963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9241 -2.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9241 -2.0588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2095 -1.6463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4950 -2.0588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4950 -2.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2095 -3.2963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 1 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 11 12 1 0 0 0 0 12 2 1 0 0 0 0 7 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 8 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 16 1 0 0 0 0 17 21 2 0 0 0 0 19 22 1 0 0 0 0 10 23 2 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 22 1 0 0 0 0 11 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 31 2 0 0 0 0 M END " SRS-A antagonist; leukotriene D4 receptor antagonist f 19 4 4 0 0 2 9 NA 9 2 InChI=1S/C27H23N5O4/c33-23-17-24(26-29-31-32-30-26)36-25-21(23)10-6-11-22(25)28-27(34)19-12-14-20(15-13-19)35-16-5-4-9-18-7-2-1-3-8-18/h1-3,6-8,10-15,17H,4-5,9,16H2,(H,28,34)(H,29,30,31,32) O=C(NC1=CC=CC2=C1OC(=CC2=O)C1=NN=NN1)C1=CC=C(OCCCCC2=CC=CC=C2)C=C1 31 NBQKINXMPLXUET-UHFFFAOYSA-N 3305 C25H23ClN2O7 498.92 372 4.12 -4.77 69047-39-8 113.91 0 binifibrate -fibrate " -INDIGO-08151712112D 35 37 0 0 0 0 0 0 0 0999 V2000 -0.3580 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -4.8591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0721 -4.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -4.4458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -3.2101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -4.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -3.6213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -4.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -5.6836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -5.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -5.6836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2142 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -1.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -6.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2142 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9302 -4.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -6.9193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2142 -5.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9302 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6422 -4.4458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2142 -7.3326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9282 -6.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6422 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9282 -6.9193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6422 -7.3326 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 18 22 1 0 0 0 0 18 23 2 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 20 26 2 0 0 0 0 21 27 1 0 0 0 0 22 28 2 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 25 31 2 0 0 0 0 26 32 1 0 0 0 0 27 32 2 0 0 0 0 28 33 1 0 0 0 0 29 33 2 0 0 0 0 30 34 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 M END " two nicotinic & one clofibiric radical esterified by glycerol moiety f 16 6 3 0 1 3 13 NA 9 0 InChI=1S/C25H23ClN2O7/c1-25(2,35-20-9-7-19(26)8-10-20)24(31)34-21(15-32-22(29)17-5-3-11-27-13-17)16-33-23(30)18-6-4-12-28-14-18/h3-14,21H,15-16H2,1-2H3 CC(C)(OC1=CC=C(Cl)C=C1)C(=O)OC(COC(=O)C1=CN=CC=C1)COC(=O)C1=CN=CC=C1 24 BFYRHDVAEJIBON-UHFFFAOYSA-N 3251 C24H23N3O6S 481.52 2554 1.59 -4.05 47747-56-8 128.03 0 talampicillin -cillin " -INDIGO-08151712112D 35 39 0 0 0 0 0 0 0 0999 V2000 1.4760 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1925 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4760 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7615 -2.7985 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9070 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6530 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7615 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3359 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9070 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6530 -1.9735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4781 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 -1.5620 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3359 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0483 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6194 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 -1.9735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0594 -3.3819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0483 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7648 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6194 -5.2735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1925 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7648 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9070 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6214 -1.5620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9070 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6214 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3359 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0483 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3359 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7648 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0483 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7648 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6530 -1.1485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1740 -1.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5584 -2.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 5 1 0 0 0 0 4 1 1 6 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 10 6 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 10 33 1 6 0 0 0 16 11 1 0 0 0 0 11 17 2 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 15 20 2 0 0 0 0 16 21 1 1 0 0 0 18 22 2 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 24 23 1 0 0 0 0 23 25 2 0 0 0 0 24 26 1 1 0 0 0 24 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 2 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 M END " An ester of AMPICILLIN which is readily hydrolyzed on absorption to release ampicillin. It is well absorbed from the gastrointestinal tract resulting in a greater bioavailability of ampicillin than can be achieved with equivalent doses of ampicillin. f 12 8 4 0 0 4 6 NA 9 2 InChI=1S/C24H23N3O6S/c1-24(2)17(22(31)33-23-14-11-7-6-10-13(14)21(30)32-23)27-19(29)16(20(27)34-24)26-18(28)15(25)12-8-4-3-5-9-12/h3-11,15-17,20,23H,25H2,1-2H3,(H,26,28)/t15-,16-,17+,20-,23?/m1/s1 CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)C3=CC=CC=C3)C(=O)N2[C@H]1C(=O)OC1OC(=O)C2=C1C=CC=C2 30 SOROUYSPFADXSN-SUWVAFIASA-N 3252 C22H28FN3O6S 481.54 2406 1.9 -3.74 287714-41-4 140.92 0 rosuvastatin 256 -vastatin " -INDIGO-08151712112D 33 34 0 0 0 0 0 0 0 0999 V2000 0.3583 -5.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -5.5765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -4.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -6.4015 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0707 -3.9265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -3.9265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -6.8130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -6.8130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -3.1015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -4.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -4.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -3.1015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -6.4015 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3583 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -5.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.9265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.9265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -5.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -6.8130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -5.5765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.8629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -5.5765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -4.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -6.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.4514 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -5.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9306 -6.8130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -5.5765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6592 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9285 -5.5765 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 1 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 13 7 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 12 14 2 0 0 0 0 13 19 1 0 0 0 0 13 20 1 6 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 16 23 2 0 0 0 0 19 24 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 22 27 2 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 24 29 2 0 0 0 0 25 30 1 0 0 0 0 25 31 2 0 0 0 0 25 32 2 0 0 0 0 27 33 1 0 0 0 0 M END " A HYDROXYMETHYLGLUTARYL-COA-REDUCTASE INHIBITOR, or statin, that reduces the plasma concentrations of LDL-CHOLESTEROL; APOLIPOPROTEIN B, and TRIGLYCERIDES while increasing HDL-CHOLESTEROL levels in patients with HYPERCHOLESTEROLEMIA and those at risk for CARDIOVASCULAR DISEASES. f 10 9 3 0 1 1 9 NA 9 3 InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17-/m1/s1 CC(C)C1=C(\C=C\[C@@H](O)C[C@@H](O)CC(O)=O)C(=NC(=N1)N(C)S(C)(=O)=O)C1=CC=C(F)C=C1 17 132 BPRHUIZQVSMCRT-VEUZHWNKSA-N OFP 3255 C25H25NO9 483.473 202 -0.03 -2.63 110267-81-7 176.61 0 amrubicin -rubicin " -INDIGO-08151712112D 36 40 0 0 0 0 0 0 0 0999 V2000 0.5584 -2.6449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5584 -3.4699 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2729 -2.2324 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1560 -3.8824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2729 -3.8824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2729 -1.4074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9874 -2.6449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1560 -4.7074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8705 -3.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2729 -4.7074 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9874 -0.9949 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7019 -2.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8705 -5.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5584 -5.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8705 -2.6449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5850 -3.8824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0974 -4.7362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7101 -5.4070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9874 -0.1699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7019 -1.4074 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8705 -5.9449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5850 -4.7074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2994 -3.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4847 -5.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5346 -4.0365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4163 -0.9949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2994 -5.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2994 -2.6449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0139 -3.8824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2994 -5.9449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0139 -4.7074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7284 -3.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7284 -5.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4429 -3.8824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4429 -4.7074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5584 -1.8199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 1 0 0 0 2 1 1 1 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 36 1 6 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 14 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 1 0 0 0 11 19 1 6 0 0 0 11 20 1 0 0 0 0 20 12 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 17 25 2 0 0 0 0 20 26 1 6 0 0 0 22 27 1 0 0 0 0 23 28 2 0 0 0 0 23 29 1 0 0 0 0 27 30 2 0 0 0 0 27 31 1 0 0 0 0 29 31 1 0 0 0 0 29 32 2 0 0 0 0 31 33 2 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 34 35 2 0 0 0 0 M END " Amrubicin is a third-generation anthracycline and potent topoisomerase II inhibitor, for used in the treatment of small-cell lung cancer (SCLC) in Japan. f 12 10 3 0 0 3 3 NA 10 5 InChI=1S/C25H25NO9/c1-10(27)25(26)7-13-18(16(8-25)35-17-6-14(28)15(29)9-34-17)24(33)20-19(23(13)32)21(30)11-4-2-3-5-12(11)22(20)31/h2-5,14-17,28-29,32-33H,6-9,26H2,1H3/t14-,15+,16-,17-,25-/m0/s1 CC(=O)[C@@]1(N)C[C@H](O[C@H]2C[C@H](O)[C@H](O)CO2)C2=C(O)C3=C(C(O)=C2C1)C(=O)C1=CC=CC=C1C3=O 27 VJZITPJGSQKZMX-XDPRQOKASA-N 3256 C18H37N5O10 483.519 1520 -3.85 -0.8 4696-76-8 288.4 2 bekanamycin -mycin " -INDIGO-08151712112D 35 37 0 0 0 0 0 0 0 0999 V2000 1.4269 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.9735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2642 -2.0410 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0021 -1.5620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7124 -2.7985 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2642 -2.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9786 -1.6296 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0021 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.9735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4269 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9786 -3.2796 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9786 -0.8045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6931 -2.0410 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4310 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -2.7985 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9786 -4.1046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6931 -2.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4075 -1.6296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2662 -2.0451 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4310 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6931 -4.5160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4075 -3.2796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2662 -2.8701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9786 -1.6357 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9786 -3.2837 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9786 -0.8107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6951 -2.0451 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9786 -4.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6951 -2.8701 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4096 -1.6357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6931 -4.5202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4096 -3.2837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2642 -1.2181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5518 -2.4587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 6 0 0 0 2 1 1 6 0 0 0 4 2 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 7 3 1 0 0 0 0 3 34 1 1 0 0 0 4 8 1 1 0 0 0 9 4 1 0 0 0 0 5 10 1 1 0 0 0 5 11 1 0 0 0 0 12 6 1 0 0 0 0 7 13 1 6 0 0 0 14 7 1 0 0 0 0 9 15 1 6 0 0 0 16 9 1 0 0 0 0 16 11 1 0 0 0 0 12 17 1 1 0 0 0 18 12 1 0 0 0 0 18 14 1 0 0 0 0 14 19 1 1 0 0 0 20 15 1 1 0 0 0 16 21 1 1 0 0 0 17 22 1 0 0 0 0 18 23 1 6 0 0 0 20 24 1 0 0 0 0 25 20 1 0 0 0 0 20 35 1 6 0 0 0 26 24 1 0 0 0 0 25 27 1 1 0 0 0 28 25 1 0 0 0 0 26 29 1 6 0 0 0 30 26 1 0 0 0 0 30 28 1 0 0 0 0 28 31 1 6 0 0 0 29 32 1 0 0 0 0 30 33 1 1 0 0 0 M END " kanendomycin is the sulfate of bekanamycin; RN given refers to parent cpd; structure f 0 18 0 0 0 0 6 NA 15 11 InChI=1S/C18H37N5O10/c19-2-6-11(26)12(27)9(23)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)8(22)10(25)7(3-24)31-18/h4-18,24-29H,1-3,19-23H2/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1 NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O 12 SKKLOUVUUNMCJE-FQSMHNGLSA-N 3257 C29H43N2O4 483.672 2003 4.02 -7.33 26095-59-0 64.63 0 otilonium bromide " -INDIGO-08151712112D 35 36 0 0 0 0 0 0 0 0999 V2000 1.4280 -2.3855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1441 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5701 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1441 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2841 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -3.6213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 -4.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9982 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4280 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7122 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4280 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1400 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4262 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1400 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8561 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1402 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8561 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5701 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2841 -2.3855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5701 -1.1478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9982 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7122 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4262 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1321 -2.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4262 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1402 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1321 -3.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1402 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 31 34 1 0 0 0 0 32 35 1 0 0 0 0 M CHG 1 30 1 M END " f 12 15 2 0 0 2 17 NA 6 1 InChI=1S/C29H42N2O4/c1-5-8-9-10-11-14-22-34-27-16-13-12-15-26(27)28(32)30-25-19-17-24(18-20-25)29(33)35-23-21-31(4,6-2)7-3/h12-13,15-20H,5-11,14,21-23H2,1-4H3/p+1 CCCCCCCCOC1=C(C=CC=C1)C(=O)NC1=CC=C(C=C1)C(=O)OCC[N+](C)(CC)CC 16 NQHNLNLJPDMBFN-UHFFFAOYSA-O 3258 C9H15N2O15P3 484.139 3639 -4.61 -1.76 63-39-8 258.92 2 uridine triphosphate " -INDIGO-08151712112D 29 30 0 0 0 0 0 0 0 0999 V2000 -2.3634 -0.7373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8903 -1.4131 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1566 -2.1853 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0588 -1.4131 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5032 -2.6891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8713 -2.5969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5734 -0.7455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8192 -2.1853 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5861 -2.1853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8713 -3.4222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1044 -2.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5861 -1.3599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3029 -2.5969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5861 -3.8359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6103 -2.1853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3029 -3.4222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3251 -2.5969 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -5.0177 -3.8359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0398 -2.1853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9114 -3.3116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7367 -3.3116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7607 -2.5846 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.4755 -2.1730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3491 -3.2994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1744 -3.2994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1903 -2.5846 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.6142 -1.8780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1903 -3.4100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0156 -2.5846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 1 1 0 0 0 3 6 1 0 0 0 0 4 7 1 6 0 0 0 8 4 1 0 0 0 0 8 5 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 8 11 1 1 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 13 16 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 M END " Uridine 5'-(tetrahydrogen triphosphate). A uracil nucleotide containing three phosphate groups esterified to the sugar moiety. f 0 5 4 0 0 2 8 NA 17 7 InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(=O)OP(O)(=O)OP(O)(O)=O)N1C=CC(=O)NC1=O 20 PGAVKCOVUIYSFO-XVFCMESISA-N 3259 C24H26BrN3O3 484.394 1910 4.51 -4.58 27848-84-6 56.59 0 nicergoline -erg- " -INDIGO-08151712112D 32 36 0 0 0 0 0 0 0 0999 V2000 -1.4310 -6.1087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -5.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -6.5222 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4289 -6.9378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -6.9378 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7165 -5.6890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -7.7689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -6.5222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -7.7689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7083 -6.5222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -5.2735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7165 -8.1845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -8.1845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -6.9378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 -6.9337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7083 -5.6890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -9.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -9.0156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -7.7689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7248 -9.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -0.7370 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -6.1128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 6 0 0 0 3 4 1 0 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 32 1 1 0 0 0 11 6 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 12 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 1 0 0 0 12 18 2 0 0 0 0 13 19 1 0 0 0 0 13 20 2 0 0 0 0 14 20 1 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 29 31 2 0 0 0 0 M END " An ergot derivative that has been used as a cerebral vasodilator and in peripheral vascular disease. It may ameliorate cognitive deficits in CEREBROVASCULAR DISORDERS. f 13 10 1 0 1 1 5 NA 6 0 InChI=1S/C24H26BrN3O3/c1-27-13-17-8-21-24(30-3,19-5-4-6-20(27)22(17)19)9-15(12-28(21)2)14-31-23(29)16-7-18(25)11-26-10-16/h4-7,10-11,13,15,21H,8-9,12,14H2,1-3H3/t15-,21-,24+/m1/s1 CO[C@]12C[C@@H](COC(=O)C3=CN=CC(Br)=C3)CN(C)[C@@H]1CC1=CN(C)C3=CC=CC2=C13 26 YSEXMKHXIOCEJA-FVFQAYNVSA-N 3261 C18H36N4O11 484.503 1519 -3.88 -0.72 59-01-8 282.61 2 kanamycin -mycin " -INDIGO-08151712112D 35 37 0 0 0 0 0 0 0 0999 V2000 1.4268 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.9734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2641 -2.0410 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0021 -1.5620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7124 -2.7984 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2641 -2.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9765 -1.6295 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0021 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7185 -1.9734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4268 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9765 -3.2795 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9765 -0.8045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6930 -2.0410 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4330 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7185 -2.7984 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9765 -4.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6930 -2.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4075 -1.6295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2662 -2.0451 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4330 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6910 -4.5160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4075 -3.2795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2662 -2.8701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9806 -1.6357 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9806 -3.2836 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9806 -0.8107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6951 -2.0451 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9806 -4.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6951 -2.8701 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4095 -1.6357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6951 -4.5201 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4095 -3.2836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2641 -1.2180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5517 -2.4586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 6 0 0 0 2 1 1 1 0 0 0 4 2 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 7 3 1 0 0 0 0 3 34 1 1 0 0 0 4 8 1 6 0 0 0 9 4 1 0 0 0 0 5 10 1 6 0 0 0 5 11 1 0 0 0 0 12 6 1 0 0 0 0 7 13 1 6 0 0 0 14 7 1 0 0 0 0 9 15 1 1 0 0 0 16 9 1 0 0 0 0 16 11 1 0 0 0 0 12 17 1 1 0 0 0 18 12 1 0 0 0 0 18 14 1 0 0 0 0 14 19 1 1 0 0 0 20 15 1 1 0 0 0 16 21 1 6 0 0 0 17 22 1 0 0 0 0 18 23 1 6 0 0 0 20 24 1 0 0 0 0 25 20 1 0 0 0 0 20 35 1 6 0 0 0 26 24 1 0 0 0 0 25 27 1 1 0 0 0 28 25 1 0 0 0 0 26 29 1 6 0 0 0 30 26 1 0 0 0 0 30 28 1 0 0 0 0 28 31 1 6 0 0 0 29 32 1 0 0 0 0 30 33 1 1 0 0 0 M END " Antibiotic complex produced by Streptomyces kanamyceticus from Japanese soil. Comprises 3 components: kanamycin A, the major component, and kanamycins B and C, the minor components. f 0 18 0 0 0 0 6 NA 15 11 InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1 NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 12 SBUJHOSQTJFQJX-NOAMYHISSA-N OFM 3262 C31H34NO4 484.615 1167 1.52 -6.95 5868-06-4 63.6 0 fentonium " -INDIGO-08151712112D 36 40 0 0 1 0 0 0 0 0999 V2000 2.4445 -1.6789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0051 -2.1188 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6846 -2.8274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0643 -3.2043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5842 -2.4920 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5559 -2.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0721 -2.9207 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9339 -2.1033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4839 -3.6356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0707 -4.3496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2457 -4.3488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4825 -5.0645 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3075 -5.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7193 -5.7802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0693 -5.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4811 -6.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0679 -7.2075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2429 -7.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8311 -6.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2443 -5.7778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7301 -1.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9066 -0.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0156 -1.6789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3011 -1.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0156 -2.5039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1278 -0.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1278 -1.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4133 -1.6789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3011 -0.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4134 -0.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8423 -0.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5568 1.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2712 0.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2712 -0.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5568 -0.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8423 0.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 1 1 1 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 7 9 1 1 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 12 15 1 6 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 28 24 1 0 0 0 0 24 29 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 29 30 1 0 0 0 0 26 30 2 0 0 0 0 26 31 1 0 0 0 0 35 31 2 0 0 0 0 31 36 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 32 36 2 0 0 0 0 M CHG 1 1 1 M END " less effect on eye, heart & gland functions than atropine; proposed for therapy of gastrointestinal ulcers; minor descriptor (78-84); on-line & Index Medicus search ATROPINE DERIVATIVES (78-84); RN given refers to bromide(3(S)-endo)-isomer f 18 11 2 0 0 2 9 NA 5 1 InChI=1S/C31H34NO4/c1-32(20-30(34)25-14-12-23(13-15-25)22-8-4-2-5-9-22)26-16-17-27(32)19-28(18-26)36-31(35)29(21-33)24-10-6-3-7-11-24/h2-15,26-29,33H,16-21H2,1H3/q+1/t26-,27+,28+,29-,32?/m1/s1 C[N+]1(CC(=O)C2=CC=C(C=C2)C2=CC=CC=C2)[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@H](CO)C1=CC=CC=C1 30 CSYZZFNWCDOVIM-OCTNZTSRSA-N 3263 C28H40N2O5 484.637 1275 4.01 -4.95 16662-47-8 73.18 0 gallopamil -pamil " -INDIGO-08151712112D 35 36 0 0 0 0 0 0 0 0999 V2000 -2.1448 -2.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4305 -2.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3440 -1.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1448 -1.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8590 -2.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7163 -2.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0583 -1.9728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3440 -0.7367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1745 -0.5151 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5732 -2.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8590 -3.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -2.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2875 -2.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5732 -3.9027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7122 -2.2532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0017 -2.2532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2875 -3.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5732 -4.7275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4264 -2.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7122 -1.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7159 -2.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0017 -3.9027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2875 -5.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1407 -2.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7159 -3.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8549 -2.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8549 -3.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5712 -2.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5712 -3.9027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2834 -2.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5712 -4.7275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2834 -3.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8569 -5.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9997 -3.9027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7139 -3.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 3 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 2 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 22 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 1 0 0 0 0 29 32 2 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 M END " Coronary vasodilator that is an analog of iproveratril (VERAPAMIL) with one more methoxy group on the benzene ring. t 12 15 0 1 0 0 14 NA 7 0 InChI=1S/C28H40N2O5/c1-20(2)28(19-29,22-17-25(33-6)27(35-8)26(18-22)34-7)13-9-14-30(3)15-12-21-10-11-23(31-4)24(16-21)32-5/h10-11,16-18,20H,9,12-15H2,1-8H3 COC1=CC(=CC(OC)=C1OC)C(CCCN(C)CCC1=CC(OC)=C(OC)C=C1)(C#N)C(C)C 13 XQLWNAFCTODIRK-UHFFFAOYSA-N 3533 C11H9I3N2O4 613.916 1469 0.55 -3.7 2276-90-6 95.5 1 iotalamic acid 3 io- " -INDIGO-08151712112D 20 20 0 0 0 0 0 0 0 0999 V2000 1.0713 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5011 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.7374 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -3.2140 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -4.0395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -3.2140 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -4.4512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -4.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -5.2767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 M END " A contrast medium in diagnostic radiology with properties similar to those of diatrizoic acid. It is used primarily as its sodium and meglumine (IOTHALAMATE MEGLUMINE) salts. f 6 2 3 0 3 3 3 NA 6 3 InChI=1S/C11H9I3N2O4/c1-3(17)16-9-7(13)4(10(18)15-2)6(12)5(8(9)14)11(19)20/h1-2H3,(H,15,18)(H,16,17)(H,19,20) CNC(=O)C1=C(I)C(C(O)=O)=C(I)C(NC(C)=O)=C1I 11 3 UXIGWFXRQKWHHA-UHFFFAOYSA-N OFP 3264 C25H31ClF2O5 484.96 1349 3.53 -4.81 66852-54-8 80.67 0 ulobetasol propionate 23 -betasol " -INDIGO-08151712112D 35 38 0 0 0 0 0 0 0 0999 V2000 1.4559 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1228 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7413 -1.9740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5344 -0.8478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5344 -2.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7413 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0287 -2.3897 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4539 -2.3897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2491 -1.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4559 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0266 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0287 -1.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0287 -3.2232 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6840 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1686 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4539 -3.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1706 -1.1488 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6840 -3.6389 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3966 -2.3897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3966 -3.2232 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6840 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1112 -1.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3966 -4.0484 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1092 -3.6389 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3966 -4.8859 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1092 -2.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1092 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8238 -3.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3966 -5.7112 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8238 -4.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5365 -3.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5365 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2511 -4.8818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6840 -2.8136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0287 -4.0484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 1 1 6 0 0 0 3 6 1 1 0 0 0 7 3 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 1 0 0 0 13 7 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 1 0 0 0 8 16 1 0 0 0 0 10 17 1 0 0 0 0 13 16 1 0 0 0 0 13 18 1 0 0 0 0 13 35 1 6 0 0 0 19 14 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 34 1 1 0 0 0 20 19 1 0 0 0 0 19 22 1 1 0 0 0 20 23 1 6 0 0 0 20 24 1 0 0 0 0 25 21 1 0 0 0 0 24 26 1 1 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 25 27 1 0 0 0 0 25 29 1 6 0 0 0 27 30 2 0 0 0 0 28 31 2 0 0 0 0 30 32 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 M END " used in ointment to treat psoriasis; Ulobetasol cream contains 0.05% 6-fluoroclobetasol 17-propionate f 0 18 7 0 3 3 5 NA 5 1 InChI=1S/C25H31ClF2O5/c1-5-21(32)33-25(20(31)12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15-,16-,18-,19-,22-,23-,24-,25-/m0/s1 CCC(=O)O[C@@]1([C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(=O)CCl 24 23 BDSYKGHYMJNPAB-LICBFIPMSA-N OFP 3265 C24H30Cl2O6 485.4 3209 4.36 -5.31 199331-40-3 89.9 0 etiprednol dicloacetate -pred- " -INDIGO-08151712112D 35 38 0 0 0 0 0 0 0 0999 V2000 1.7810 -1.5722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4955 -1.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0666 -1.9858 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2100 -1.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4955 -2.8108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0666 -1.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -2.4013 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7790 -2.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9244 -1.9858 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2100 -0.7472 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3521 -0.7472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 -0.7472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -1.5763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -3.2325 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3583 -1.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7790 -3.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3685 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -3.6480 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0707 -2.4013 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0830 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.2325 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3583 -4.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.9899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7831 -3.6480 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0707 -4.8968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7831 -2.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7831 -4.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4955 -3.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4955 -4.8968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2100 -3.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2100 -4.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9244 -4.8927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -2.8230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -4.0575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -4.0575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 1 1 6 0 0 0 3 6 1 1 0 0 0 7 3 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 1 0 0 0 14 7 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 11 17 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 14 35 1 6 0 0 0 19 15 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 18 33 1 1 0 0 0 21 19 1 0 0 0 0 19 23 1 1 0 0 0 21 24 1 0 0 0 0 21 34 1 6 0 0 0 22 25 1 0 0 0 0 24 26 1 1 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 25 27 1 0 0 0 0 27 29 2 0 0 0 0 28 30 2 0 0 0 0 29 31 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 M END " a soft corticosteroid f 0 17 7 0 2 3 6 NA 6 1 InChI=1S/C24H30Cl2O6/c1-4-31-21(30)24(32-20(29)19(25)26)10-8-16-15-6-5-13-11-14(27)7-9-22(13,2)18(15)17(28)12-23(16,24)3/h7,9,11,15-19,28H,4-6,8,10,12H2,1-3H3/t15-,16-,17-,18+,22-,23-,24-/m0/s1 CCOC(=O)[C@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C)OC(=O)C(Cl)Cl 25 QAIOVDNCIZSSSF-RFAJLIJZSA-N 3266 C25H32ClN5OS 486.08 3758 4.44 -3.81 7224-08-0 33.27 0 imiclopazine " -INDIGO-08151712112D 33 37 0 0 0 0 0 0 0 0999 V2000 -3.3722 -7.1082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0366 -6.3545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4491 -5.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8971 -5.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2296 -6.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6166 -6.7350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 15 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 23 29 1 0 0 0 0 11 30 1 0 0 0 0 30 31 1 0 0 0 0 8 31 1 0 0 0 0 5 32 1 0 0 0 0 2 32 1 0 0 0 0 32 33 2 0 0 0 0 M END " f 12 12 1 0 1 1 7 NA 6 0 InChI=1S/C25H32ClN5OS/c1-27-11-17-30(25(27)32)18-16-29-14-12-28(13-15-29)9-4-10-31-21-5-2-3-6-23(21)33-24-8-7-20(26)19-22(24)31/h2-3,5-8,19H,4,9-18H2,1H3 CN1CCN(CCN2CCN(CCCN3C4=CC=CC=C4SC4=C3C=C(Cl)C=C4)CC2)C1=O 26 OCDYNPAUUKDNOR-UHFFFAOYSA-N 3267 C28H38O7 486.605 2252 4.08 -5.17 72064-79-0 106.97 0 prednisolone valerate acetate pred- " -INDIGO-08151712112D 38 41 0 0 0 0 0 0 0 0999 V2000 0.3502 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3645 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3502 -2.7993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7815 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -2.3877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3625 -3.2150 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0648 -3.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3625 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3625 -4.0484 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0751 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0648 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2109 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -2.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -3.6245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0751 -4.4641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7877 -3.2150 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2109 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 -4.0484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0751 -5.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5023 -2.8034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9255 -2.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5003 -4.4641 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7877 -5.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6402 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5003 -3.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5003 -5.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2129 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2129 -5.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9255 -4.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9255 -5.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6402 -5.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0751 -3.6389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 -4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3625 -4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 1 1 1 0 0 0 2 5 1 0 0 0 0 4 6 1 6 0 0 0 7 4 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 1 0 0 0 12 7 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 2 0 0 0 0 10 17 1 0 0 0 0 10 18 2 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 12 38 1 6 0 0 0 20 13 1 0 0 0 0 17 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 19 36 1 1 0 0 0 22 20 1 0 0 0 0 20 24 1 1 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 22 37 1 6 0 0 0 23 27 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 1 0 0 0 26 30 1 0 0 0 0 26 31 1 0 0 0 0 27 30 1 0 0 0 0 30 32 2 0 0 0 0 31 33 2 0 0 0 0 32 34 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 M END " topical steroid used for skin disease therapy f 0 20 8 0 0 4 9 NA 7 1 InChI=1S/C28H38O7/c1-5-6-7-24(33)35-28(23(32)16-34-17(2)29)13-11-21-20-9-8-18-14-19(30)10-12-26(18,3)25(20)22(31)15-27(21,28)4/h10,12,14,20-22,25,31H,5-9,11,13,15-16H2,1-4H3/t20-,21-,22-,25+,26-,27-,28-/m0/s1 CCCCC(=O)O[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C)C(=O)COC(C)=O 26 DGYSDXLCLKPUBR-SLPNHVECSA-N OFP 868 C11H17BrN 243.167 394 -1.25 -6.26 61-75-6 0 bretylium 1 " -INDIGO-08151712092D 13 13 0 0 0 0 0 0 0 0999 V2000 0.3562 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -0.7370 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 M CHG 1 2 1 M END " An agent that blocks the release of adrenergic transmitters and may have other actions. It was formerly used as an antihypertensive agent, but is now proposed as an anti-arrhythmic. f 6 5 0 0 1 0 3 NA 1 0 InChI=1S/C11H17BrN/c1-4-13(2,3)9-10-7-5-6-8-11(10)12/h5-8H,4,9H2,1-3H3/q+1 CC[N+](C)(C)CC1=C(Br)C=CC=C1 6 1 AAQOQKQBGPPFNS-UHFFFAOYSA-N OFP 3268 C29H42O6 486.649 1390 5.04 -5.17 508-99-6 100.9 1 hydrocortisone cypionate -cort- " -INDIGO-08151712112D 38 42 0 0 0 0 0 0 0 0999 V2000 -1.0300 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0300 -3.2150 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0300 -4.0484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3174 -2.7993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7426 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7426 -4.4641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3952 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3174 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3973 -2.3877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3952 -3.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4553 -3.2150 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4553 -4.0484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7426 -5.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3973 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0321 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1699 -2.8034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1679 -4.4641 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4553 -5.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1119 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1679 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1679 -5.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8805 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8266 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8805 -5.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5931 -4.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5433 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8266 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5931 -5.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2580 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3098 -5.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9726 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2102 -2.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6545 -1.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0416 -2.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3098 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7426 -3.6388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4553 -4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0300 -4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 38 1 6 0 0 0 4 8 1 1 0 0 0 4 9 1 6 0 0 0 4 10 1 0 0 0 0 11 5 1 0 0 0 0 12 6 1 0 0 0 0 6 13 1 0 0 0 0 6 36 1 1 0 0 0 7 10 1 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 12 11 1 0 0 0 0 11 16 1 1 0 0 0 12 17 1 0 0 0 0 12 37 1 6 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 17 20 1 1 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 21 1 0 0 0 0 19 23 1 0 0 0 0 21 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 23 27 2 0 0 0 0 24 28 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 34 35 1 0 0 0 0 M END " f 0 24 5 0 0 3 7 NA 6 2 InChI=1S/C29H42O6/c1-27-13-11-20(30)15-19(27)8-9-21-22-12-14-29(34,28(22,2)16-23(31)26(21)27)24(32)17-35-25(33)10-7-18-5-3-4-6-18/h15,18,21-23,26,31,34H,3-14,16-17H2,1-2H3/t21-,22-,23-,26+,27-,28-,29-/m0/s1 C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1 28 DLVOSEUFIRPIRM-KAQKJVHQSA-N OFM 3269 C28H42N2O5 486.653 3226 7.23 -4.56 54063-40-0 60.47 1 fenoxedil -dil " -INDIGO-08151712112D 35 36 0 0 0 0 0 0 0 0999 V2000 -2.5016 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6430 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 -5.6870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3595 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6430 -6.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3595 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9306 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3595 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 22 28 2 0 0 0 0 26 29 1 0 0 0 0 27 30 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 M END " f 12 15 1 0 0 1 17 NA 7 0 InChI=1S/C28H42N2O5/c1-6-11-20-34-23-12-14-24(15-13-23)35-22-28(31)30(19-18-29(7-2)8-3)26-21-25(32-9-4)16-17-27(26)33-10-5/h12-17,21H,6-11,18-20,22H2,1-5H3 CCCCOC1=CC=C(OCC(=O)N(CCN(CC)CC)C2=C(OCC)C=CC(OCC)=C2)C=C1 14 OBQUKWIVMOIRGG-UHFFFAOYSA-N 3270 C24H29Cl2FO5 487.39 3232 4.2 -5.45 3693-39-8 72.83 0 fluclorolone acetonide -olone " -INDIGO-08151712112D 35 39 0 0 0 0 0 0 0 0999 V2000 0.3112 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4033 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -3.0768 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7400 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -3.4924 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1372 -3.4924 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4248 -2.2457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1392 -2.6735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -4.3235 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -3.0768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -4.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8496 -3.0768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8496 -2.2457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.7391 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7124 -3.4924 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5641 -1.8322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8496 -1.4207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -4.3235 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -5.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 -3.0809 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -5.1485 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 -4.7391 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7124 -5.9858 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4268 -3.9141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 -5.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1392 -4.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -6.8108 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1392 -5.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8517 -4.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8517 -5.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5661 -5.9838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -5.1485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 5 1 0 0 0 0 4 1 1 1 0 0 0 6 4 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 1 0 0 0 10 6 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 35 1 1 0 0 0 8 14 1 0 0 0 0 10 12 1 0 0 0 0 15 10 1 0 0 0 0 10 33 1 6 0 0 0 16 11 1 0 0 0 0 13 14 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 15 34 1 1 0 0 0 19 16 1 0 0 0 0 16 21 1 1 0 0 0 19 22 1 6 0 0 0 19 23 1 0 0 0 0 24 20 1 0 0 0 0 23 25 1 1 0 0 0 23 26 1 0 0 0 0 23 27 1 0 0 0 0 24 26 1 0 0 0 0 24 28 1 6 0 0 0 26 29 2 0 0 0 0 27 30 2 0 0 0 0 29 31 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 M END " synthetic glucocorticoid with anti-inflammatory properties; minor descriptor (75-83); on-line & Index Medicus search PREGNADIENETROLS (75-83); RN given refers to (6alpha,11beta,16alpha)-isomer; structure f 0 18 6 0 3 2 2 NA 5 1 InChI=1S/C24H29Cl2FO5/c1-20(2)31-19-9-13-14-8-16(27)15-7-12(29)5-6-21(15,3)23(14,26)17(25)10-22(13,4)24(19,32-20)18(30)11-28/h5-7,13-14,16-17,19,28H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,21-,22-,23-,24+/m0/s1 CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(Cl)[C@@H](Cl)C[C@]3(C)[C@@]2(O1)C(=O)CO 26 NJNWEGFJCGYWQT-VSXGLTOVSA-N 3271 C6H3I3O2 487.801 4033 3.69 -3.33 19403-92-0 40.46 0 riodoxol -io- " -INDIGO-08151712112D 11 11 0 0 0 0 0 0 0 0999 V2000 1.4289 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -0.7370 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.2120 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2120 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 M END " f 6 0 0 0 3 0 0 NA 2 2 InChI=1S/C6H3I3O2/c7-2-1-3(8)6(11)4(9)5(2)10/h1,10-11H OC1=C(I)C(O)=C(I)C=C1I 6 XKFZYVWWXHCHIX-UHFFFAOYSA-N 3573 C40H48N2O6 652.831 908 0.52 -8.05 5152-30-7 55.38 1 dimethyltubocurarinium " -INDIGO-08151712112D 50 56 0 0 0 0 0 0 0 0999 V2000 2.1399 -6.5630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8545 -6.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -6.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -6.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -7.8060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -6.1432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -8.2196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -8.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -6.5589 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -7.8060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -5.3119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8545 -7.8060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -6.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -6.9746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -8.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -4.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -4.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -5.3119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7733 -6.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2218 -7.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -7.8060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -4.0648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -4.0648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1378 -4.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -4.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -3.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1378 -4.0648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -4.0648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -2.8157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1378 -2.3999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -3.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -2.3999 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4252 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0136 -2.9344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -1.9843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -2.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2990 -3.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7754 -2.7337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3426 -1.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1399 -0.7413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8545 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -5.7337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -3.2252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 10 6 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 11 2 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 49 1 1 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 24 2 0 0 0 0 19 25 1 0 0 0 0 19 26 2 0 0 0 0 23 27 2 0 0 0 0 24 27 1 0 0 0 0 25 28 2 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 28 32 1 0 0 0 0 29 32 2 0 0 0 0 33 30 1 0 0 0 0 31 34 1 0 0 0 0 32 35 1 0 0 0 0 33 36 1 0 0 0 0 33 37 1 0 0 0 0 33 50 1 6 0 0 0 34 38 2 0 0 0 0 34 39 1 0 0 0 0 35 40 1 0 0 0 0 36 38 1 0 0 0 0 36 41 2 0 0 0 0 37 42 1 0 0 0 0 37 43 1 0 0 0 0 37 44 1 0 0 0 0 39 45 1 0 0 0 0 39 46 2 0 0 0 0 41 46 1 0 0 0 0 41 47 1 0 0 0 0 44 47 1 0 0 0 0 45 48 1 0 0 0 0 M CHG 2 15 1 37 1 M END " from Chinese herb Cyclea hainanensis Mrr f 24 16 0 0 0 0 4 NA 8 0 InChI=1S/C40H48N2O6/c1-41(2)17-15-27-22-34(44-6)36-24-30(27)31(41)19-25-9-12-29(13-10-25)47-40-38-28(23-37(45-7)39(40)46-8)16-18-42(3,4)32(38)20-26-11-14-33(43-5)35(21-26)48-36/h9-14,21-24,31-32H,15-20H2,1-8H3/q+2/t31-,32+/m0/s1 COC1=CC=C2C[C@@H]3C4=C(OC5=CC=C(C[C@H]6C7=C(CC[N+]6(C)C)C=C(OC)C(OC1=C2)=C7)C=C5)C(OC)=C(OC)C=C4CC[N+]3(C)C 38 JFXBEKISTKFVAB-AJQTZOPKSA-N OFM 3272 C22H26ClN7O2S 488.01 785 2.71 -4.58 302962-49-8 106.51 0 dasatinib 7 -tinib " -INDIGO-08151712112D 33 36 0 0 0 0 0 0 0 0999 V2000 -0.8803 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1658 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5947 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5466 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1658 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8629 -3.1588 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2498 -1.8813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2631 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5466 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6941 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9315 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9776 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2631 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5466 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4085 -3.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6941 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9776 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4085 -4.3952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1230 -3.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4065 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6941 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1230 -4.8088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4065 -1.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8395 -4.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1230 -5.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1209 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8395 -3.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5519 -4.8088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4085 -6.0452 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.8395 -6.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8354 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5519 -5.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5498 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 20 23 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 25 30 2 0 0 0 0 26 31 1 0 0 0 0 28 32 2 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 M END " A pyrimidine and thiazole derived ANTINEOPLASTIC AGENT and PROTEIN KINASE INHIBITOR of BCR-ABL KINASE. It is used in the treatment of patients with CHRONIC MYELOID LEUKEMIA who are resistant or intolerant to IMATINIB. f 13 8 1 0 1 1 7 NA 9 3 InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27) CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1 23 2 ZBNZXTGUTAYRHI-UHFFFAOYSA-N ONP 3273 C18H20Br2N2O2S 488.24 1894 2.22 -5.63 99453-84-6 61.36 0 neltenexine -exine " -INDIGO-05102006432D 25 27 0 0 0 0 0 0 0 0999 V2000 -1.8973 1.9857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6118 1.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6118 0.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8973 0.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1829 0.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1829 1.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4684 0.3357 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.3262 0.3357 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.4684 1.9857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2461 1.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9605 1.9857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2461 0.7482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8973 2.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6118 3.2232 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3262 2.8107 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0407 3.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7552 2.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7552 1.9857 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0408 1.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3262 1.9857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4697 1.5732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7452 3.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9605 2.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7452 1.7308 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2301 2.3982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 1 13 1 0 0 0 0 13 14 1 0 0 0 0 15 14 1 1 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 18 21 1 6 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 22 25 2 0 0 0 0 23 11 2 0 0 0 0 11 24 1 0 0 0 0 M END " elastase inhibitor; may be useful for preventing pulmonary emphysema f 10 7 1 0 2 1 5 NA 4 3 InChI=1S/C18H20Br2N2O2S/c19-12-8-11(10-21-13-3-5-14(23)6-4-13)17(15(20)9-12)22-18(24)16-2-1-7-25-16/h1-2,7-9,13-14,21,23H,3-6,10H2,(H,22,24)/t13-,14- O[C@H]1CC[C@@H](CC1)NCC1=C(NC(=O)C2=CC=CS2)C(Br)=CC(Br)=C1 17 SSLHKNBKUBAHJY-HDJSIYSDSA-N 3274 C26H32O9 488.533 1067 4.29 -4.48 514-68-1 147.43 0 estriol succinate estr- " -INDIGO-08151712112D 38 41 0 0 0 0 0 0 0 0999 V2000 -0.7167 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -3.2150 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7167 -4.0484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0041 -2.7993 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4293 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4293 -4.4641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7085 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -3.2150 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1419 -3.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 -4.0484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4293 -5.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7188 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -2.8034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -4.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 -5.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4396 -1.9617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7188 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -3.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -5.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5692 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1542 -1.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -2.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -4.0402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5692 -5.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2818 -4.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8771 -1.9495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5672 -3.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2818 -5.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5897 -1.5379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8771 -2.7747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2818 -2.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9965 -5.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9965 -3.2150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2818 -1.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4293 -3.6388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 -4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 38 1 6 0 0 0 4 8 1 1 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 36 1 1 0 0 0 9 7 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 6 0 0 0 11 10 1 0 0 0 0 11 15 1 0 0 0 0 11 37 1 6 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 15 21 2 0 0 0 0 16 20 1 0 0 0 0 17 22 1 0 0 0 0 19 23 1 0 0 0 0 19 24 2 0 0 0 0 20 25 2 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 25 29 1 0 0 0 0 26 29 2 0 0 0 0 27 30 1 0 0 0 0 27 31 2 0 0 0 0 28 32 1 0 0 0 0 29 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 2 0 0 0 0 M END " f 6 16 4 0 0 4 10 NA 9 3 InChI=1S/C26H32O9/c1-26-11-10-17-16-5-3-15(27)12-14(16)2-4-18(17)19(26)13-20(34-23(32)8-6-21(28)29)25(26)35-24(33)9-7-22(30)31/h3,5,12,17-20,25,27H,2,4,6-11,13H2,1H3,(H,28,29)(H,30,31)/t17-,18-,19+,20-,25+,26+/m1/s1 C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1C[C@@H](OC(=O)CCC(O)=O)[C@@H]2OC(=O)CCC(O)=O 26 VBRVDDFOBZNCPF-BRSFZVHSSA-N 3275 C27H36O8 488.577 2243 3.5 -4.94 73771-04-7 116.2 0 prednicarbate 3 pred- " -INDIGO-08151712112D 38 41 0 0 0 0 0 0 0 0999 V2000 0.7085 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -2.7992 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1378 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -2.3876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -3.2149 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4211 -3.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -4.0484 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7167 -2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4211 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5671 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -2.3876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -3.6245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -4.4641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4293 -3.2149 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2818 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5671 -2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4293 -4.0484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7167 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1440 -2.8033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2818 -2.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1440 -4.4641 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4293 -5.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1440 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1440 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -5.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5692 -4.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5692 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2839 -5.7070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -3.6388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4293 -4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 1 1 1 0 0 0 2 5 1 0 0 0 0 4 6 1 6 0 0 0 7 4 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 1 0 0 0 12 7 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 2 0 0 0 0 10 17 1 0 0 0 0 10 18 2 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 12 38 1 6 0 0 0 20 13 1 0 0 0 0 15 21 1 0 0 0 0 17 22 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 19 36 1 1 0 0 0 23 20 1 0 0 0 0 20 25 1 1 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 23 37 1 6 0 0 0 24 28 1 0 0 0 0 27 29 1 1 0 0 0 27 30 1 0 0 0 0 27 31 1 0 0 0 0 28 30 1 0 0 0 0 30 32 2 0 0 0 0 31 33 2 0 0 0 0 32 34 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 M END " f 0 19 8 0 0 4 9 NA 8 1 InChI=1S/C27H36O8/c1-5-22(31)34-15-21(30)27(35-24(32)33-6-2)12-10-19-18-8-7-16-13-17(28)9-11-25(16,3)23(18)20(29)14-26(19,27)4/h9,11,13,18-20,23,29H,5-8,10,12,14-15H2,1-4H3/t18-,19-,20-,23+,25-,26-,27-/m0/s1 CCOC(=O)O[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C)C(=O)COC(=O)CC 27 3 FNPXMHRZILFCKX-KAJVQRHHSA-N OFP 5209 5308 915810-67-2 caplacizumab 1 -zumab In patients with aTTP, levels of a substance called von Willebrand factor are increased. von Willebrand factor acts on platelets to cause them to stick together and form blood clots. Caplacizumab, the active substance in Cablivi, is a nanobody (a small antibody) which has been designed to attach to von Willebrand factor in a way that stops it acting on platelets. This reduces platelets sticking together and forming clots in blood vessels and, as a result, platelet levels in the blood rise because they are no longer taken up to form clots. f NA 1 3276 C23H32N6O4S 488.61 2809 2.59 -3.18 224785-90-4 109.13 0 vardenafil 43 -afil " -INDIGO-08151712112D 34 37 0 0 0 0 0 0 0 0999 V2000 -1.4604 1.7103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2054 0.9256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -0.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 -0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -1.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -0.2854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.1271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 0.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 1.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 0.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 -1.1104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 2.1896 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3240 2.1896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6740 2.1896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 3.0146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 3.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 4.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 4.6646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 5.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 5.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 4.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 3.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 17 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 27 34 1 0 0 0 0 M END " A piperazine derivative, PHOSPHODIESTERASE 5 INHIBITOR and VASODILATOR AGENT that is used as a UROLOGICAL AGENT in the treatment of ERECTILE DYSFUNCTION. f 9 12 2 0 0 2 7 NA 10 1 InChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30) CCCC1=NC(C)=C2N1N=C(NC2=O)C1=CC(=CC=C1OCC)S(=O)(=O)N1CCN(CC)CC1 24 19 SECKRCOLJRRGGV-UHFFFAOYSA-N OFP 3279 C14H26N4O11P2 488.327 664 -6.41 -1.83 987-78-0 213.5 1 citicoline " -INDIGO-08151712112D 31 32 0 0 0 0 0 0 0 0999 V2000 -3.0420 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5688 -1.4134 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8371 -2.1857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7371 -1.4134 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1816 -2.6896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5520 -2.5974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2516 -0.7456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4995 -2.1857 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2649 -2.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5520 -3.4230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7846 -2.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2649 -1.3602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9818 -2.5974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2649 -3.8367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0697 -2.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9818 -3.4230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6453 -2.5974 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -5.6967 -3.8367 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3602 -2.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2335 -3.3123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0591 -3.3123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1222 -2.6241 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.8371 -2.2123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7084 -3.3390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5339 -3.3390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5520 -2.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2669 -2.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9818 -2.6241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6967 -2.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9818 -3.4496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6967 -3.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 1 1 0 0 0 3 6 1 0 0 0 0 4 7 1 6 0 0 0 8 4 1 0 0 0 0 8 5 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 8 11 1 1 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 13 16 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 M CHG 2 25 -1 28 1 M END " Donor of choline in biosynthesis of choline-containing phosphoglycerides. f 0 10 4 0 0 2 10 NA 15 4 InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/t9-,11-,12-,13-/m1/s1 C[N+](C)(C)CCOP([O-])(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O 17 RZZPDXZPRHQOCG-OJAKKHQRSA-N 3281 C19H18N6O6S2 490.51 528 0.24 -3.33 42540-40-9 156.61 1 cefamandole nafate cef- " -INDIGO-08151712112D 34 37 0 0 0 0 0 0 0 0999 V2000 0.8168 -1.3593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1024 -0.9458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5333 -0.9458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8168 -2.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1024 -2.5958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5313 -2.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1024 -3.4208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7226 -2.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2457 -2.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5313 -3.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7226 -3.4208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8168 -3.8343 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3061 -2.0124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9602 -2.5958 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4371 -3.8343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6746 -2.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1516 -3.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9428 -1.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3277 -2.6879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8660 -3.8343 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1516 -2.5958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4679 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7740 -1.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0114 -2.1843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8660 -4.6593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5805 -3.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5805 -5.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5805 -2.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2949 -3.8343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2949 -4.6593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2949 -2.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0114 -3.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0114 -2.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1024 -4.2458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 7 5 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 11 7 1 0 0 0 0 7 12 1 0 0 0 0 7 34 1 1 0 0 0 11 8 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 6 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 20 17 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 6 0 0 0 20 26 1 0 0 0 0 23 24 2 0 0 0 0 25 27 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 30 2 0 0 0 0 28 31 1 0 0 0 0 29 32 2 0 0 0 0 31 33 2 0 0 0 0 32 33 1 0 0 0 0 M END " f 7 6 6 0 0 4 9 NA 12 2 InChI=1S/C19H18N6O6S2/c1-24-19(21-22-23-24)33-8-11-7-32-17-12(16(28)25(17)13(11)18(29)30)20-15(27)14(31-9-26)10-5-3-2-4-6-10/h2-6,9,12,14,17H,7-8H2,1H3,(H,20,27)(H,29,30)/t12-,14-,17-/m1/s1 CN1N=NN=C1SCC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](OC=O)C1=CC=CC=C1)C2=O)C(O)=O 26 RRJHESVQVSRQEX-SUYBPPKGSA-N OFM 3282 C24H34N4O5S 490.62 1300 3.96 -4.11 93479-97-1 124.68 0 glimepiride 145 gli- " -INDIGO-08151712112D 34 36 0 0 0 0 0 0 0 0999 V2000 -4.5385 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8241 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2530 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5385 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1096 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8855 -2.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2223 -2.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3952 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0912 -2.2519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1516 -3.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9828 -3.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6807 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4372 -3.6644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4679 -3.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6807 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9642 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7227 -3.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9642 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2518 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2518 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4627 -2.3870 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1771 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8762 -3.1014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0512 -3.1014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8916 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6081 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8916 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3225 -2.3870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3225 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0370 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0370 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7514 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7514 -3.2120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4659 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 21 24 2 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 28 26 1 6 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 33 31 1 0 0 0 0 33 32 1 0 0 0 0 33 34 1 1 0 0 0 M END " f 6 13 5 0 0 3 6 NA 9 3 InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)/t16-,19- CCC1=C(C)CN(C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)N[C@H]2CC[C@H](C)CC2)C1=O 25 93 WIGIZIANZCJQQY-RUCARUNLSA-N OFP 3283 C21H17NO9S2 491.49 2535 -0.13 -4.49 54935-03-4 156.3 0 sulisatin " -INDIGO-08151712112D 33 36 0 0 0 0 0 0 0 0999 V2000 -0.0020 -1.5619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -1.5619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1474 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -3.9038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 -3.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1474 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8598 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -4.3153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -4.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -4.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -2.7861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8598 -1.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5763 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -5.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -5.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -4.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -3.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8598 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5763 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -5.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4330 -4.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -6.3788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1474 -4.4361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -6.7923 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8598 -4.0226 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8444 -7.5047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0195 -7.5047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1536 -6.3911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2610 -3.2999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4361 -3.3143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5742 -4.4361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 14 20 1 0 0 0 0 14 21 2 0 0 0 0 15 21 1 0 0 0 0 16 22 2 0 0 0 0 17 22 1 0 0 0 0 18 23 2 0 0 0 0 19 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 2 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 27 31 2 0 0 0 0 27 32 2 0 0 0 0 27 33 1 0 0 0 0 M END " f 18 2 1 0 0 1 6 NA 10 3 InChI=1S/C21H17NO9S2/c1-13-3-2-4-18-19(13)22-20(23)21(18,14-5-9-16(10-6-14)30-32(24,25)26)15-7-11-17(12-8-15)31-33(27,28)29/h2-12H,1H3,(H,22,23)(H,24,25,26)(H,27,28,29) CC1=CC=CC2=C1NC(=O)C2(C1=CC=C(OS(O)(=O)=O)C=C1)C1=CC=C(OS(O)(=O)=O)C=C1 29 URNFTLVCQLRCMN-UHFFFAOYSA-N 3284 C27H29N3O6 491.544 290 5.15 -5.09 104713-75-9 111.01 1 barnidipine -nidipine " -INDIGO-08151712112D 36 39 0 0 0 0 0 0 0 0999 V2000 0.5507 -4.4893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1638 -4.9008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5507 -3.6643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2651 -4.9008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8782 -4.4893 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2651 -5.7258 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9816 -4.4893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6121 -3.7176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7093 -4.4893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9816 -6.1393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5507 -6.1393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9816 -3.6643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6940 -4.9008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2651 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9489 -3.7176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9816 -6.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6940 -5.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1638 -5.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5507 -6.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2651 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6940 -7.3758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2672 -7.3758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4084 -6.1393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8782 -6.1393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1638 -7.3758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9796 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4084 -6.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5927 -5.7258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8782 -6.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9796 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6940 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5927 -4.9008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3071 -6.1393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6940 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4084 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4084 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 6 4 1 0 0 0 0 4 7 2 0 0 0 0 5 2 1 1 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 6 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 2 0 0 0 0 11 18 2 0 0 0 0 11 19 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 16 21 1 0 0 0 0 16 22 2 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 19 25 2 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 24 28 1 0 0 0 0 24 29 2 0 0 0 0 25 29 1 0 0 0 0 26 30 2 0 0 0 0 26 31 1 0 0 0 0 28 32 2 0 0 0 0 28 33 1 0 0 0 0 30 34 1 0 0 0 0 31 35 2 0 0 0 0 34 36 2 0 0 0 0 35 36 1 0 0 0 0 M CHG 2 28 1 33 -1 M END " f 12 9 6 0 0 2 9 NA 9 1 InChI=1S/C27H29N3O6/c1-17-23(26(31)35-3)25(20-10-7-11-21(14-20)30(33)34)24(18(2)28-17)27(32)36-22-12-13-29(16-22)15-19-8-5-4-6-9-19/h4-11,14,22,25,28H,12-13,15-16H2,1-3H3/t22-,25-/m0/s1 COC(=O)C1=C(C)NC(C)=C([C@H]1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)O[C@H]1CCN(CC2=CC=CC=C2)C1 27 VXMOONUMYLCFJD-DHLKQENFSA-N 3285 C30H35F2N3O 491.627 1580 4.79 -5.74 3416-26-0 35.58 0 lidoflazine " -INDIGO-08151712112D 36 39 0 0 0 0 0 0 0 0999 V2000 -1.7871 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -6.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -6.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -6.0984 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -6.0984 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 22 24 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 31 34 1 0 0 0 0 31 35 2 0 0 0 0 33 36 2 0 0 0 0 35 36 1 0 0 0 0 M END " Coronary vasodilator with some antiarrhythmic action. f 18 11 1 0 2 1 9 NA 4 1 InChI=1S/C30H35F2N3O/c1-22-5-3-6-23(2)30(22)33-29(36)21-35-19-17-34(18-20-35)16-4-7-28(24-8-12-26(31)13-9-24)25-10-14-27(32)15-11-25/h3,5-6,8-15,28H,4,7,16-21H2,1-2H3,(H,33,36) CC1=CC=CC(C)=C1NC(=O)CN1CCN(CCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CC1 24 ZBIAKUMOEKILTF-UHFFFAOYSA-N 3286 C27H28N2O7 492.528 642 5.54 -5.94 132203-70-4 117 1 cilnidipine -nidipine " -INDIGO-08151712112D 36 38 0 0 0 0 0 0 0 0999 V2000 0.0082 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7083 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0082 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7226 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4228 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7226 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4371 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4371 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0082 -3.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4371 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1516 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8517 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4371 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1516 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0225 -4.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5662 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1516 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7226 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6858 -4.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4207 -3.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2786 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5662 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6858 -5.2858 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4064 -4.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9951 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2786 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -4.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0287 -5.6972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3982 -5.6972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9951 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.0472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9930 -4.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 6 4 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 12 15 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 2 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 2 0 0 0 0 18 24 2 0 0 0 0 18 25 1 0 0 0 0 19 26 1 0 0 0 0 22 27 1 0 0 0 0 22 28 2 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 25 30 2 0 0 0 0 26 31 1 0 0 0 0 27 32 2 0 0 0 0 27 33 1 0 0 0 0 29 34 2 0 0 0 0 30 34 1 0 0 0 0 31 35 1 0 0 0 0 35 36 1 0 0 0 0 M CHG 2 27 1 33 -1 M END " has excitatory & inhibitory action on the Ca+ channels in the rabbit basilar artery; structure given in first source; RN given is for (+-) isomer t 12 7 8 0 0 2 12 NA 9 1 InChI=1S/C27H28N2O7/c1-18-23(26(30)35-14-8-11-20-9-5-4-6-10-20)25(21-12-7-13-22(17-21)29(32)33)24(19(2)28-18)27(31)36-16-15-34-3/h4-13,17,25,28H,14-16H2,1-3H3/b11-8+ COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC\C=C\C1=CC=CC=C1 24 KJEBULYHNRNJTE-DHZHZOJOSA-N 3582 C16H13I3N2O3 662.004 3759 3.02 -4.85 3115-05-7 83.63 2 iobenzamic acid io- " -INDIGO-08151712112D 24 25 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4371 -3.6112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.6235 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -1.1485 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4371 -4.4362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -4.4485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1495 -4.8497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7206 -4.8497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.6235 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 2 0 0 0 0 13 19 1 0 0 0 0 13 20 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 22 2 0 0 0 0 17 23 2 0 0 0 0 18 23 1 0 0 0 0 20 24 1 0 0 0 0 M END " f 12 2 2 0 3 2 5 NA 5 2 InChI=1S/C16H13I3N2O3/c17-10-8-11(18)15(20)14(19)13(10)16(24)21(7-6-12(22)23)9-4-2-1-3-5-9/h1-5,8H,6-7,20H2,(H,22,23) NC1=C(I)C=C(I)C(C(=O)N(CCC(O)=O)C2=CC=CC=C2)=C1I 15 FJYJNLIEGUTPIJ-UHFFFAOYSA-N 3287 C31H32N4O2 492.623 363 5.28 -4.87 15301-48-1 67.65 1 bezitramide " -INDIGO-08151712112D 37 41 0 0 0 0 0 0 0 0999 V2000 2.3788 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6643 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3788 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3348 -4.3092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0932 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9499 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3348 -3.4842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0513 -4.7207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8056 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0932 -6.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2354 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0513 -3.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7658 -4.3092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5221 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8056 -6.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4790 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2354 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7658 -3.4842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5221 -6.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1935 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4790 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1935 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9079 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3389 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9079 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3389 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0513 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1935 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6224 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0513 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7678 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6224 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7678 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3368 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9079 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0513 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3788 -6.5120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 20 22 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 27 31 2 0 0 0 0 29 32 1 0 0 0 0 30 33 2 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 2 0 0 0 0 34 36 1 0 0 0 0 3 37 3 0 0 0 0 M END " f 18 10 2 1 0 2 7 NA 6 0 InChI=1S/C31H32N4O2/c1-2-29(36)35-28-16-10-9-15-27(28)34(30(35)37)26-17-20-33(21-18-26)22-19-31(23-32,24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-16,26H,2,17-22H2,1H3 CCC(=O)N1C(=O)N(C2CCN(CCC(C#N)(C3=CC=CC=C3)C3=CC=CC=C3)CC2)C2=C1C=CC=C2 30 FLKWNFFCSSJANB-UHFFFAOYSA-N 3288 C29H33ClN2O3 493.04 1600 2.62 -6.35 106900-12-3 63.6 0 loperamide oxide " -INDIGO-08151712112D 35 38 0 0 0 0 0 0 0 0999 V2000 -2.0246 -3.4719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3102 -3.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0246 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9786 -4.0288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7391 -3.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5957 -3.4719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3102 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7370 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6910 -3.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9786 -4.8537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7391 -2.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4515 -3.4719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1187 -3.8834 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.5957 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3102 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4075 -4.0288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6910 -5.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4515 -1.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1680 -3.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1187 -3.0584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8332 -3.4719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1187 -4.7084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4075 -4.8537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1680 -2.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5497 -3.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8332 -5.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5497 -4.7084 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5497 -5.5334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2641 -5.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2641 -5.9469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9786 -4.7084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9786 -6.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6930 -5.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6930 -5.9469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4075 -6.3584 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 13 6 1 1 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 2 0 0 0 0 11 18 1 0 0 0 0 12 19 2 0 0 0 0 13 20 1 0 0 0 0 13 21 1 1 0 0 0 13 22 1 0 0 0 0 16 23 2 0 0 0 0 17 23 1 0 0 0 0 18 24 2 0 0 0 0 19 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 27 25 1 0 0 0 0 27 26 1 0 0 0 0 27 28 1 1 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 2 0 0 0 0 32 34 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 M CHG 2 13 1 20 -1 M END " f 18 10 1 0 1 1 7 NA 5 1 InChI=1S/C29H33ClN2O3/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32(35)20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3/t28-,32- CN(C)C(=O)C(CC[N@+]1([O-])CC[C@](O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1 24 KXVSBTJVTUVNPM-UKPNQBOSSA-N 5211 5309 1426055-14-2 lanadelumab 1 -umab Lanadelumab-flyo is a fully human monoclonal antibody (IgG1/kappa-light chain) that binds plasma kallikrein and inhibits its proteolytic activity. Plasma kallikrein is a protease that cleaves high-molecular-weight-kininogen (HMWK) to generate cleaved HMWK (cHMWK) and bradykinin, a potent vasodilator that increases vascular permeability resulting in swelling and pain associated with HAE.In patients with HAE due to C1-inhibitor (C1-INH) deficiency or dysfunction, normal regulation of plasma kallikrein activity is not present, which leads to uncontrolled increases in plasma kallikrein activity and results in angioedema attacks. Lanadelumab-flyo decreases plasma kallikrein activity to control excess bradykinin generation in patients with HAE. f NA 1 3289 C21H27N5O7S 493.54 248 -3.2 -2.98 63358-49-6 191.16 2 aspoxicillin -cillin " -INDIGO-08151712112D 35 37 0 0 0 0 0 0 0 0999 V2000 0.3071 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4074 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0215 -3.6235 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1218 -3.2120 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4074 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8465 -3.6235 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0215 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1218 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8363 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8465 -4.4485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5549 -3.2120 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4381 -5.0319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8363 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8363 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5487 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2611 -4.4485 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2611 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8363 -1.1485 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5487 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5487 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2652 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9756 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5487 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1218 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2652 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6900 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9756 -5.6870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2632 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9797 -4.8620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9776 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2632 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6921 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8465 -2.7985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6736 -2.9090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0580 -3.8370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 2 1 0 0 0 0 2 5 2 0 0 0 0 3 1 1 1 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 1 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 33 1 6 0 0 0 7 10 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 16 10 1 0 0 0 0 11 17 1 0 0 0 0 13 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 16 17 1 0 0 0 0 16 22 1 6 0 0 0 18 13 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 1 0 0 0 20 25 2 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 22 27 2 0 0 0 0 23 28 1 0 0 0 0 25 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 2 0 0 0 0 30 32 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 M END " f 6 10 5 0 0 5 8 NA 12 6 InChI=1S/C21H27N5O7S/c1-21(2)15(20(32)33)26-18(31)14(19(26)34-21)25-17(30)13(9-4-6-10(27)7-5-9)24-16(29)11(22)8-12(28)23-3/h4-7,11,13-15,19,27H,8,22H2,1-3H3,(H,23,28)(H,24,29)(H,25,30)(H,32,33)/t11-,13-,14-,15+,19-/m1/s1 CNC(=O)C[C@@H](N)C(=O)N[C@@H](C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O)C1=CC=C(O)C=C1 22 BHELIUBJHYAEDK-OAIUPTLZSA-N 3290 C29H31N7O 493.615 1423 4.38 -4.53 152459-95-5 86.28 0 imatinib 43 -tinib " -INDIGO-08151712112D 37 41 0 0 0 0 0 0 0 0999 V2000 4.2846 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2846 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -3.2140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9991 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0011 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -6.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -6.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2846 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -5.6869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8598 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8598 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2887 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2887 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0032 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 13 2 0 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 12 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 24 2 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 M END " A tyrosine kinase inhibitor and ANTINEOPLASTIC AGENT that inhibits the BCR-ABL kinase created by chromosome rearrangements in CHRONIC MYELOID LEUKEMIA and ACUTE LYMPHOBLASTIC LEUKEMIA, as well as PDG-derived tyrosine kinases that are overexpressed in gastrointestinal stromal tumors. f 21 7 1 0 0 1 7 NA 8 2 InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC=C(C)C(NC3=NC=CC(=N3)C3=CN=CC=C3)=C2)CC1 30 23 KTUFNOKKBVMGRW-UHFFFAOYSA-N OFP 3291 C23H28ClN3O5S 494 1314 4.24 -5.38 10238-21-8 113.6 0 glibenclamide 152 gli- " -INDIGO-08151712112D 33 35 0 0 0 0 0 0 0 0999 V2000 -3.2160 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.8620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6429 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6429 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3594 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6429 -6.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3574 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3594 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6429 -6.9234 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -3.2120 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1986 -2.4975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3736 -2.4975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6470 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6470 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3594 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3594 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 21 24 2 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 33 1 0 0 0 0 M END " An antidiabetic sulfonylurea derivative with actions similar to those of chlorpropamide. f 12 9 2 0 1 2 7 NA 8 3 InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29) COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1 24 93 ZNNLBTZKUZBEKO-UHFFFAOYSA-N OFP 3292 C15H12I2O3 494.067 3303 4.57 -4.86 577-91-3 57.53 0 pheniodol sodium -io- " -INDIGO-08151712112D 20 21 0 0 0 0 0 0 0 0999 V2000 0.8942 -2.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0692 -2.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3057 -1.7139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3057 -3.1428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3443 -3.1428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8942 -0.9994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1307 -1.7139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1307 -3.1428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8942 -3.8593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1693 -3.1428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0692 -3.8572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5442 -3.8593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3057 -4.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5808 -3.8572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3443 -4.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1307 -4.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4058 -3.8572 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.1693 -4.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0692 -5.2862 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.5808 -5.2862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 18 20 1 0 0 0 0 M END " t 12 2 1 0 2 1 4 NA 3 2 InChI=1S/C15H12I2O3/c16-12-7-9(8-13(17)14(12)18)6-11(15(19)20)10-4-2-1-3-5-10/h1-5,7-8,11,18H,6H2,(H,19,20) OC(=O)C(CC1=CC(I)=C(O)C(I)=C1)C1=CC=CC=C1 13 IKYIXZSIKOYSLD-UHFFFAOYSA-N 3293 C26H32F2O7 494.532 1205 2.79 -4.47 356-12-7 99.13 0 fluocinonide 93 -onide " -INDIGO-08151712112D 40 44 0 0 0 0 0 0 0 0999 V2000 2.1083 -5.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3933 -5.4313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3933 -6.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1083 -6.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8234 -6.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8234 -5.4313 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5383 -6.6687 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2534 -6.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2534 -5.4313 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5383 -5.0187 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9683 -5.0187 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9683 -4.1937 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2534 -3.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5383 -4.1937 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6807 -6.6687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8234 -3.7812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9683 -5.8438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5383 -5.8438 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9683 -3.3687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2534 -4.6062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8234 -4.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5383 -3.3687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7521 -5.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2380 -4.6062 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7521 -3.9370 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0216 -4.3518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0216 -3.5268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2380 -3.2724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7521 -3.1120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0370 -2.6995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6505 -5.3213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8422 -3.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3562 -2.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4648 -2.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4648 -1.8745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1820 -1.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1820 -0.6370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8971 -1.8745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9508 -7.3838 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1258 -7.3838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 3 15 2 0 0 0 0 14 16 1 1 0 0 0 11 17 1 6 0 0 0 10 18 1 6 0 0 0 12 19 1 1 0 0 0 9 20 1 1 0 0 0 6 21 1 1 0 0 0 14 22 1 6 0 0 0 11 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 12 25 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 25 28 1 6 0 0 0 24 26 1 6 0 0 0 25 29 1 1 0 0 0 29 30 2 0 0 0 0 24 31 1 1 0 0 0 27 32 1 0 0 0 0 27 33 1 0 0 0 0 29 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 7 39 1 6 0 0 0 7 40 1 1 0 0 0 M END " A topical glucocorticoid used in the treatment of ECZEMA. f 0 19 7 0 2 3 4 NA 7 1 InChI=1S/C26H32F2O7/c1-13(29)33-12-20(32)26-21(34-22(2,3)35-26)10-15-16-9-18(27)17-8-14(30)6-7-23(17,4)25(16,28)19(31)11-24(15,26)5/h6-8,15-16,18-19,21,31H,9-12H2,1-5H3/t15-,16-,18-,19-,21+,23-,24-,25-,26+/m0/s1 CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]21C 28 84 WJOHZNCJWYWUJD-IUGZLZTKSA-N OFP 3295 C26H26N2O6S 494.56 508 4.18 -5 35531-88-5 113.01 0 carindacillin -cillin " -INDIGO-08151712112D 36 40 0 0 0 0 0 0 0 0999 V2000 0.6653 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0491 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3798 -3.6235 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7636 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0491 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2048 -3.6235 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3798 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4780 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7636 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2048 -4.4485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9131 -3.2120 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7963 -5.0319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4780 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1925 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4780 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0491 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6194 -4.4485 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6194 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1925 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4780 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0491 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3338 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9090 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1925 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7636 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0483 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3338 -5.6870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6214 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9090 -6.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6214 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0503 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3379 -6.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0503 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2048 -2.7985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0319 -2.9090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4163 -3.8370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 2 1 0 0 0 0 2 5 2 0 0 0 0 3 1 1 1 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 34 1 6 0 0 0 7 10 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 17 10 1 0 0 0 0 11 18 1 0 0 0 0 13 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 17 18 1 0 0 0 0 17 22 1 6 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 25 2 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 22 27 2 0 0 0 0 23 28 1 0 0 0 0 24 29 2 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 33 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 M END " acid stable indanyl ester of carbenicillin for oral use; same side-effects as carbenicillin; minor descriptor (75-86); on line & INDEX MEDICUS search CARBENICILLIN/AA (75-86); RN given refers to (mono-Na salt(2S-(2alpha,5alpha,6beta))-isomer) t 12 10 4 0 0 4 7 NA 8 2 InChI=1S/C26H26N2O6S/c1-26(2)20(24(31)32)28-22(30)19(23(28)35-26)27-21(29)18(15-7-4-3-5-8-15)25(33)34-17-12-11-14-9-6-10-16(14)13-17/h3-5,7-8,11-13,18-20,23H,6,9-10H2,1-2H3,(H,27,29)(H,31,32)/t18?,19-,20+,23-/m1/s1 CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)OC3=CC4=C(CCC4)C=C3)C3=CC=CC=C3)C(=O)N2[C@H]1C(O)=O 30 JIRBAUWICKGBFE-MNRDOXJOSA-N OFM 3296 C27H36F2O6 494.576 1198 3.6 -4.67 2002-29-1 100.9 0 flumetasone pivalate -metasone " -INDIGO-08151712112D 37 40 0 0 0 0 0 0 0 0999 V2000 -0.0041 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -3.2149 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0041 -4.0484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7085 -2.7992 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7167 -2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -4.4640 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4211 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -2.3877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4211 -3.2149 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4293 -3.2149 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4293 -4.0484 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7167 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1358 -2.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1440 -2.8033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4293 -4.8736 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1440 -4.4640 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4293 -5.7111 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1378 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1440 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1440 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4293 -6.5363 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -5.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5692 -4.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5671 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5692 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2818 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5671 -2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2818 -2.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2838 -5.7070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -3.6388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 37 1 6 0 0 0 4 8 1 1 0 0 0 4 9 1 6 0 0 0 4 10 1 0 0 0 0 11 5 1 0 0 0 0 12 6 1 0 0 0 0 6 13 1 0 0 0 0 6 36 1 1 0 0 0 10 7 1 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 10 16 1 6 0 0 0 12 11 1 0 0 0 0 11 17 1 1 0 0 0 12 18 1 6 0 0 0 12 19 1 0 0 0 0 20 13 1 0 0 0 0 14 21 1 0 0 0 0 19 22 1 1 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 20 23 1 0 0 0 0 20 25 1 6 0 0 0 21 26 1 0 0 0 0 23 27 2 0 0 0 0 24 28 2 0 0 0 0 26 29 1 0 0 0 0 26 30 2 0 0 0 0 27 31 1 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 29 33 1 0 0 0 0 29 34 1 0 0 0 0 31 35 2 0 0 0 0 M END " f 0 20 7 0 2 3 5 NA 6 2 InChI=1S/C27H36F2O6/c1-14-9-16-17-11-19(28)18-10-15(30)7-8-24(18,5)26(17,29)20(31)12-25(16,6)27(14,34)21(32)13-35-22(33)23(2,3)4/h7-8,10,14,16-17,19-20,31,34H,9,11-13H2,1-6H3/t14-,16+,17+,19+,20+,24+,25+,26+,27+/m1/s1 C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C(C)(C)C 24 JWRMHDSINXPDHB-OJAGFMMFSA-N OFM 3298 C29H25N3O5 495.535 1918 2.76 -3.84 639-48-5 90.85 0 nicomorphine -orphine " -INDIGO-08151712112D 40 46 0 0 0 0 0 0 0 0999 V2000 2.3645 -4.3994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0789 -3.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -3.9858 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0789 -3.1608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7934 -4.3994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -3.9858 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0635 -3.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7934 -5.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5099 -3.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4135 -3.2796 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0266 -4.5550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -2.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5099 -5.6359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2223 -4.3994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4115 -3.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -2.5713 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0020 -2.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -3.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2223 -5.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -2.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4135 -1.8650 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0020 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -3.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4115 -1.8650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -2.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8230 -1.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3645 -4.3994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0615 -3.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5374 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0789 -3.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0789 -3.1608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7934 -4.3994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7934 -5.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5099 -3.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5099 -5.6359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2223 -4.3994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2223 -5.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2385 -1.8588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -4.8109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2488 -1.3818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 1 1 6 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 10 6 1 0 0 0 0 6 11 1 0 0 0 0 6 39 1 1 0 0 0 7 12 2 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 6 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 16 12 1 0 0 0 0 13 19 1 0 0 0 0 14 19 2 0 0 0 0 15 18 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 38 1 1 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 20 24 1 0 0 0 0 20 25 2 0 0 0 0 21 24 1 0 0 0 0 21 26 1 0 0 0 0 21 40 1 6 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 23 28 2 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 33 35 2 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 36 37 2 0 0 0 0 M END " f 16 9 4 0 0 2 6 NA 8 0 InChI=1S/C29H25N3O5/c1-32-13-10-29-20-7-9-23(36-28(34)19-5-3-12-31-16-19)26(29)37-25-22(8-6-17(24(25)29)14-21(20)32)35-27(33)18-4-2-11-30-15-18/h2-9,11-12,15-16,20-21,23,26H,10,13-14H2,1H3/t20-,21+,23-,26-,29-/m0/s1 CN1CC[C@@]23[C@H]4OC5=C2C(C[C@@H]1[C@@H]3C=C[C@@H]4OC(=O)C1=CN=CC=C1)=CC=C5OC(=O)C1=CN=CC=C1 38 HNDXBGYRMHRUFN-CIVUWBIHSA-N OFP 3299 C29H38FN3O3 495.639 1797 6.36 -5.68 116644-53-2 67.45 1 mibefradil -fradil " -INDIGO-08151712112D 36 39 0 0 0 0 0 0 0 0999 V2000 1.4314 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 -2.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1481 -2.3877 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0020 -2.7993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4314 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8607 -2.8034 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1481 -1.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -2.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -3.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4314 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8607 -3.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5733 -2.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8607 -1.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4273 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1460 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1460 -4.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5754 -4.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5733 -1.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2859 -2.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 -2.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -1.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2859 -1.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9985 -2.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9985 -1.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -3.6245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5692 -2.3877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7132 -1.1426 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2859 -3.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2859 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0006 -4.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0006 -2.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7153 -3.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7153 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 1 0 0 0 2 4 1 0 0 0 0 3 5 1 6 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 6 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 2 0 0 0 0 13 19 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 24 27 2 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 2 0 0 0 0 34 36 2 0 0 0 0 35 36 1 0 0 0 0 M END " A benzimidazoyl-substituted tetraline that selectively binds and inhibits CALCIUM CHANNELS, T-TYPE. f 13 15 1 0 1 1 12 NA 6 1 InChI=1S/C29H38FN3O3/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32)/t28-,29-/m0/s1 COCC(=O)O[C@]1(CCN(C)CCCC2=NC3=C(N2)C=CC=C3)CCC2=CC(F)=CC=C2[C@@H]1C(C)C 22 HBNPJJILLOYFJU-VMPREFPWSA-N 3300 C29H53NO5 495.745 1996 8.94 -6.73 96829-58-2 81.7 1 orlistat 2 -listat " -INDIGO-08151712112D 35 35 0 0 0 0 0 0 0 0999 V2000 -1.3749 -4.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6608 -4.0489 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0889 -4.0489 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6608 -2.5533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0532 -4.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9134 -4.0489 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0889 -3.2244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0532 -2.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7672 -4.0489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6274 -4.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9134 -3.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7672 -2.5533 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0532 -1.3155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4813 -4.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3415 -4.0489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4965 -2.6413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4813 -2.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7672 -3.3778 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1953 -4.0489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0555 -4.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4813 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4813 -3.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9093 -4.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7695 -4.0489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1953 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7672 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1953 -3.3778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6233 -4.0489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4836 -4.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3374 -4.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1976 -4.0489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0534 -4.0489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7675 -4.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4815 -4.0489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1955 -4.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 4 1 1 0 0 0 2 5 1 0 0 0 0 3 1 1 1 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 6 0 0 0 6 11 1 0 0 0 0 7 11 1 0 0 0 0 12 8 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 12 18 1 6 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 22 27 2 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 M END " A lactone derivative of LEUCINE that acts as a pancreatic lipase inhibitor to limit the absorption of dietary fat; it is used in the management of obesity. f 0 26 3 0 0 3 23 NA 6 1 InChI=1S/C29H53NO5/c1-5-7-9-11-12-13-14-15-16-18-24(34-29(33)26(30-22-31)20-23(3)4)21-27-25(28(32)35-27)19-17-10-8-6-2/h22-27H,5-21H2,1-4H3,(H,30,31)/t24-,25-,26-,27-/m0/s1 CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O 9 2 AHLBNYSZXLDEJQ-FWEHEUNISA-N OFP 3301 C29H33FO6 496.575 351 3.97 -5.12 22298-29-9 100.9 0 betamethasone benzoate " -INDIGO-08151712112D 38 42 0 0 0 0 0 0 0 0999 V2000 1.0584 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3439 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0584 -4.4915 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3685 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3439 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3460 -4.9070 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7708 -4.9070 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3685 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0584 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -4.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.8333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3460 -4.0820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3460 -5.7381 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3664 -4.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4852 -4.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7708 -5.7381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3685 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0584 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -3.6583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3664 -6.1537 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0809 -4.9070 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3460 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0809 -5.7381 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3664 -6.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7954 -4.4955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0809 -6.5632 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7933 -6.1537 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0809 -7.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7933 -5.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7933 -6.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5057 -5.7381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5057 -7.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -6.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -6.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9326 -7.3984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3664 -5.3287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3460 -6.5632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 6 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 1 0 0 0 7 3 1 0 0 0 0 3 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 1 0 0 0 14 7 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 1 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 2 0 0 0 0 11 20 1 0 0 0 0 14 17 1 0 0 0 0 14 21 1 0 0 0 0 14 38 1 6 0 0 0 22 15 1 0 0 0 0 18 23 2 0 0 0 0 19 23 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 21 37 1 1 0 0 0 24 22 1 0 0 0 0 22 26 1 1 0 0 0 24 27 1 6 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 28 30 1 1 0 0 0 28 31 1 0 0 0 0 28 32 1 0 0 0 0 29 31 1 0 0 0 0 31 33 2 0 0 0 0 32 34 2 0 0 0 0 33 35 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 M END " f 6 16 7 0 1 3 5 NA 6 2 InChI=1S/C29H33FO6/c1-17-13-22-21-10-9-19-14-20(32)11-12-26(19,2)28(21,30)23(33)15-27(22,3)29(17,24(34)16-31)36-25(35)18-7-5-4-6-8-18/h4-8,11-12,14,17,21-23,31,33H,9-10,13,15-16H2,1-3H3/t17-,21-,22-,23-,26-,27-,28-,29-/m0/s1 C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)C1=CC=CC=C1)C(=O)CO 30 SOQJPQZCPBDOMF-YCUXZELOSA-N OFM 3302 C26H27NO9 497.5 1414 0.84 -2.81 58957-92-9 176.61 0 idarubicin 12 -rubicin " -INDIGO-08151712112D 37 41 0 0 0 0 0 0 0 0999 V2000 -1.0669 -3.2129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0669 -4.0381 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7815 -2.7992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3543 -4.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7795 -4.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -3.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7815 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3543 -5.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -4.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7795 -5.2852 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2108 -2.7992 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4962 -1.5624 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3583 -5.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0669 -5.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -3.2129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0710 -4.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4941 -5.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4941 -4.8715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9255 -3.2129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 -1.9740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4962 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -6.5261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0710 -5.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7856 -4.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2088 -5.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4941 -6.5220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9255 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7856 -5.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7856 -3.2129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 -4.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7856 -6.5261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 -5.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2108 -4.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2108 -5.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9235 -4.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9235 -5.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7815 -3.6245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 1 0 0 0 2 1 1 6 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 37 1 6 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 10 5 1 0 0 0 0 11 6 1 0 0 0 0 12 7 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 14 1 0 0 0 0 10 17 1 1 0 0 0 10 18 1 6 0 0 0 11 19 1 6 0 0 0 20 11 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 6 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 16 23 2 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 17 26 2 0 0 0 0 20 27 1 6 0 0 0 23 28 1 0 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 28 31 2 0 0 0 0 28 32 1 0 0 0 0 30 32 1 0 0 0 0 30 33 2 0 0 0 0 32 34 2 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 35 36 2 0 0 0 0 M END " An orally administered anthracycline antineoplastic. The compound has shown activity against BREAST NEOPLASMS; LYMPHOMA; and LEUKEMIA. f 12 11 3 0 0 3 3 NA 10 5 InChI=1S/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3/t10-,15-,16-,17-,21+,26-/m0/s1 C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(CC2=C(O)C3=C(C(O)=C12)C(=O)C1=CC=CC=C1C3=O)C(C)=O 27 4 XDXDZDZNSLXDNA-TZNDIEGXSA-N OFP 3303 C22H31N3O6S2 497.63 2574 2.77 -3.47 161715-24-8 108.74 0 tebipenem pivoxil -penem " -INDIGO-08151712112D 35 38 0 0 0 0 0 0 0 0999 V2000 0.0491 -5.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7636 -4.7944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0491 -6.0330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6653 -4.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4780 -5.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0799 -4.7944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6653 -3.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1925 -4.7944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0799 -3.9694 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9049 -4.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0471 -3.5579 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3736 -3.5579 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9069 -5.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9049 -3.9694 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4883 -5.3778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0471 -2.7329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3736 -2.7329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6214 -4.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9069 -6.0330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6194 -3.5579 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0471 -1.9079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8721 -2.7329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3359 -5.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6214 -3.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3359 -4.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3359 -3.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6194 -2.7329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8721 -1.9079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5947 -1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2764 -2.0123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8322 -0.7370 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9315 -1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6633 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0799 -3.1444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6920 -3.1731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 9 6 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 12 7 1 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 14 9 1 0 0 0 0 9 34 1 6 0 0 0 14 10 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 1 0 0 0 13 18 1 0 0 0 0 13 19 2 0 0 0 0 14 20 1 6 0 0 0 14 35 1 1 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 20 26 1 0 0 0 0 20 27 1 1 0 0 0 21 28 1 0 0 0 0 22 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 33 1 0 0 0 0 M END " an oral carbapenem antibiotic, against penicillin-nonsusceptible Streptococcus pneumoniae f 0 16 6 0 0 4 9 NA 9 1 InChI=1S/C22H31N3O6S2/c1-11-15-14(12(2)26)18(27)25(15)16(19(28)30-10-31-20(29)22(3,4)5)17(11)33-13-8-24(9-13)21-23-6-7-32-21/h11-15,26H,6-10H2,1-5H3/t11-,12-,14-,15-/m1/s1 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(SC3CN(C3)C3=NCCS3)=C(N2C1=O)C(=O)OCOC(=O)C(C)(C)C 23 SNUDIPVBUUXCDG-QHSBEEBCSA-N 3304 C27H34N2O7 498.576 1827 1.19 -4.93 103775-10-6 114.4 0 moexipril 10 -pril " -INDIGO-08151712112D 36 38 0 0 0 0 0 0 0 0999 V2000 -0.7247 -3.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7185 -2.3849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7247 -4.0431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4392 -2.8046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4330 -2.7964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7185 -1.5599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1516 -3.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4392 -1.9735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1475 -2.3849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8640 -2.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7247 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1516 -1.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8619 -2.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1475 -1.5169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8640 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5764 -3.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0102 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7247 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5764 -2.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8619 -1.1034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4330 -1.1034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5764 -1.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2908 -2.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2908 -2.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5764 -1.5169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2908 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0053 -3.2181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2908 -3.6214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0074 -2.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2908 -1.1034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0053 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7198 -2.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0074 -4.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7198 -2.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7198 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7198 -3.6214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 4 7 1 0 0 0 0 8 4 1 0 0 0 0 9 5 1 6 0 0 0 7 10 1 0 0 0 0 8 11 1 1 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 11 18 2 0 0 0 0 12 15 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 14 21 2 0 0 0 0 15 22 2 0 0 0 0 16 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 22 26 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 28 2 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 26 31 1 0 0 0 0 27 32 1 0 0 0 0 28 33 1 0 0 0 0 29 34 2 0 0 0 0 31 35 1 0 0 0 0 33 36 2 0 0 0 0 34 36 1 0 0 0 0 M END " f 12 12 3 0 0 3 12 NA 9 2 InChI=1S/C27H34N2O7/c1-5-36-27(33)21(12-11-18-9-7-6-8-10-18)28-17(2)25(30)29-16-20-15-24(35-4)23(34-3)14-19(20)13-22(29)26(31)32/h6-10,14-15,17,21-22,28H,5,11-13,16H2,1-4H3,(H,31,32)/t17-,21-,22-/m0/s1 CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O 21 5 UWWDHYUMIORJTA-HSQYWUDLSA-N OFP 3307 C25H32Cl2O6 499.43 683 5.33 -5.6 29899-95-4 66.38 1 clobenoside " -INDIGO-08151712112D 34 36 0 0 0 0 0 0 0 0999 V2000 51.5172 50.9113 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 52.2314 50.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 52.9459 50.9113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.6603 50.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.6603 49.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.3748 49.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.0892 49.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.0892 50.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.3748 50.9113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.8037 49.2613 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 51.5172 51.7362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.2314 52.1477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 52.2314 52.9725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.9459 53.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.9459 54.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.6603 54.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.3748 54.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.3748 53.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.6603 52.9725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.0892 54.6225 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 50.8007 50.4977 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 50.5346 49.7259 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 51.2489 49.3145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 51.9633 49.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.6860 49.3269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.6860 48.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.7035 49.7259 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 49.4661 50.4977 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 50.1477 51.0032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48.7516 50.9113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48.0351 50.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.3207 50.9113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.2184 49.0587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 51.4333 49.9675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 11 1 0 0 0 0 21 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 10 1 0 0 0 0 8 7 1 0 0 0 0 9 8 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 20 1 0 0 0 0 18 17 1 0 0 0 0 19 18 2 0 0 0 0 22 21 1 0 0 0 0 21 29 1 0 0 0 0 21 34 1 1 0 0 0 22 23 1 6 0 0 0 27 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 27 33 1 1 0 0 0 28 30 1 4 0 0 0 29 28 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 M END " f 12 13 0 0 2 0 13 NA 6 1 InChI=1S/C25H32Cl2O6/c1-3-13-31-24-22(28)25(30-4-2)33-23(24)21(32-15-18-7-11-20(27)12-8-18)16-29-14-17-5-9-19(26)10-6-17/h5-12,21-25,28H,3-4,13-16H2,1-2H3/t21-,22-,23-,24-,25?/m1/s1 CCCO[C@@H]1[C@@H](O)C(OCC)O[C@@H]1[C@@H](COCC1=CC=C(Cl)C=C1)OCC1=CC=C(Cl)C=C1 16 UOYOWSGCMGEQHC-MSEXXDKFSA-N 3308 C26H30Cl2F3NO 500.43 1350 9.31 -6.66 69756-53-2 23.47 2 halofantrine " -INDIGO-08151712112D 33 35 0 0 0 0 0 0 0 0999 V2000 -0.3562 -5.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -4.7514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -5.9878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -4.7514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -5.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -5.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -4.7514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -3.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.7514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -5.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -3.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -5.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -4.7514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -3.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -5.9878 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -4.7514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -5.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -3.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -3.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6449 -4.7514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -3.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6449 -3.5129 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.0389 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.0389 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -0.6264 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 17 23 2 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 20 26 2 0 0 0 0 21 27 1 0 0 0 0 23 26 1 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 27 32 1 0 0 0 0 27 33 1 0 0 0 0 M END " used in treatment of mild to moderate acute malaria t 14 12 0 0 5 0 11 NA 2 1 InChI=1S/C26H30Cl2F3NO/c1-3-5-10-32(11-6-4-2)12-9-25(33)23-16-22-21(14-18(27)15-24(22)28)20-13-17(26(29,30)31)7-8-19(20)23/h7-8,13-16,25,33H,3-6,9-12H2,1-2H3 CCCCN(CCCC)CCC(O)C1=C2C=CC(=CC2=C2C=C(Cl)C=C(Cl)C2=C1)C(F)(F)F 16 FOHHNHSLJDZUGQ-UHFFFAOYSA-N OFM 3309 C26H32N2O8 500.548 2765 2.72 -3.39 14504-73-5 110.94 1 tritoqualine -quine " -INDIGO-08151712112D 36 40 0 0 0 0 0 0 0 0999 V2000 1.0727 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3603 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7892 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3603 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5037 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7892 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -4.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5037 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -5.2898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -5.2898 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6520 -1.3900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9326 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -4.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -6.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -4.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -6.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9326 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -4.0533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5037 -5.2898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -6.5283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -6.5283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.6398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5037 -6.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -4.8783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9326 -6.1148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9326 -5.2898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 13 2 0 0 0 0 10 16 1 0 0 0 0 11 14 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 2 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 17 24 2 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 23 29 2 0 0 0 0 24 30 1 0 0 0 0 24 31 1 0 0 0 0 26 31 1 0 0 0 0 28 32 1 0 0 0 0 29 33 1 0 0 0 0 29 34 1 0 0 0 0 30 33 2 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 35 36 1 0 0 0 0 M END " f 12 13 1 0 0 1 8 NA 10 1 InChI=1S/C26H32N2O8/c1-6-31-23-17-16(18(27)24(32-7-2)25(23)33-8-3)26(29)36-21(17)19-15-13(9-10-28(19)4)11-14-20(22(15)30-5)35-12-34-14/h11,19,21H,6-10,12,27H2,1-5H3 CCOC1=C(OCC)C(OCC)=C(N)C2=C1C(OC2=O)C1N(C)CCC2=C1C(OC)=C1OCOC1=C2 25 IRGJVQIJENCTQF-UHFFFAOYSA-N 3310 C26H35F3O6 500.555 2716 3.92 -4.82 157283-68-6 96.22 1 travoprost 6 -prost " -INDIGO-08151712112D 35 36 0 0 0 0 0 0 0 0999 V2000 0.6428 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3572 -1.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6428 -2.7984 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1822 -1.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0409 -3.3040 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2958 -3.3040 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8967 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7554 -2.8905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1986 -4.0758 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0901 -3.0768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0297 -4.0758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6111 -1.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4698 -3.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2866 -4.7432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3256 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1843 -2.8905 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0400 -1.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8987 -3.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1843 -2.0655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7544 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0400 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6131 -2.8905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4689 -1.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3276 -3.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1854 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4689 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0400 -2.8905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3276 -4.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7565 -3.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0400 -4.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4709 -2.8905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7565 -4.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1858 -3.3023 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.4700 -2.0655 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.1854 -2.4780 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 3 1 1 1 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 6 0 0 0 9 5 1 0 0 0 0 6 10 1 1 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 11 1 0 0 0 0 9 14 1 1 0 0 0 12 15 1 0 0 0 0 16 13 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 6 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 20 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 1 0 0 0 0 29 32 2 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 31 35 1 0 0 0 0 M END " A cloprostenol derivative that is used as an ANTIHYPERTENSIVE AGENT in the treatment of OPEN-ANGLE GLAUCOMA and OCULAR HYPERTENSION. f 6 15 5 0 3 1 14 NA 6 3 InChI=1S/C26H35F3O6/c1-17(2)35-25(33)11-6-4-3-5-10-21-22(24(32)15-23(21)31)13-12-19(30)16-34-20-9-7-8-18(14-20)26(27,28)29/h3,5,7-9,12-14,17,19,21-24,30-32H,4,6,10-11,15-16H2,1-2H3/b5-3-,13-12+/t19-,21-,22-,23+,24-/m1/s1 CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)COC1=CC(=CC=C1)C(F)(F)F 14 6 MKPLKVHSHYCHOC-AHTXBMBWSA-N OFP 3635 C38H65NO14 759.931 3940 1.61 -3.56 55224-05-0 188.98 2 davercin " -INDIGO-08151712112D 57 60 0 0 0 0 0 0 0 0999 V2000 3.7337 -3.7767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7337 -4.6012 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7337 -5.7387 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7599 -4.0345 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7076 -4.0345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6835 -5.7387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7599 -6.3075 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7599 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7840 -4.6012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6835 -4.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7599 -7.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7840 -5.7387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4739 -2.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8102 -4.0345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3975 -4.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7840 -6.5632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8102 -6.3075 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8102 -3.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1637 -4.6012 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8102 -7.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1637 -5.7387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1637 -3.7419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1396 -4.0345 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1396 -6.3075 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1396 -3.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1154 -4.6012 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1396 -7.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8536 -6.7187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1154 -5.7387 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8536 -2.7967 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8295 -4.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8295 -6.1499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5656 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8536 -1.9722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5435 -5.7387 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2816 -2.7967 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5656 -1.5610 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2554 -6.1499 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5435 -4.9142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9874 -3.2223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2816 -3.6212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2816 -1.9722 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5656 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2554 -6.9744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9715 -5.7387 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2554 -4.5010 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7014 -2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9956 -1.5610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6855 -6.1499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9715 -4.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2554 -3.6765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3995 -5.7387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6855 -6.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7337 -6.5632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8536 -3.6212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5435 -6.5632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1637 -5.3970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 7 3 1 0 0 0 0 3 54 1 1 0 0 0 4 8 1 6 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 1 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 12 16 2 0 0 0 0 17 12 1 0 0 0 0 14 18 2 0 0 0 0 19 14 1 0 0 0 0 17 20 1 6 0 0 0 17 21 1 0 0 0 0 19 22 1 6 0 0 0 23 19 1 0 0 0 0 19 57 1 6 0 0 0 24 21 1 0 0 0 0 23 25 1 6 0 0 0 26 23 1 0 0 0 0 24 27 1 6 0 0 0 24 28 1 1 0 0 0 29 24 1 0 0 0 0 30 25 1 1 0 0 0 29 26 1 0 0 0 0 26 31 1 1 0 0 0 29 32 1 6 0 0 0 30 33 1 0 0 0 0 30 34 1 0 0 0 0 30 55 1 6 0 0 0 35 32 1 1 0 0 0 36 33 1 0 0 0 0 37 34 1 0 0 0 0 38 35 1 0 0 0 0 35 39 1 0 0 0 0 35 56 1 6 0 0 0 36 40 1 1 0 0 0 36 41 1 6 0 0 0 42 36 1 0 0 0 0 42 37 1 0 0 0 0 37 43 1 6 0 0 0 38 44 1 6 0 0 0 45 38 1 0 0 0 0 46 39 1 0 0 0 0 40 47 1 0 0 0 0 42 48 1 1 0 0 0 45 49 1 1 0 0 0 45 50 1 0 0 0 0 46 50 1 0 0 0 0 46 51 1 1 0 0 0 49 52 1 0 0 0 0 49 53 1 0 0 0 0 M END " f 0 35 3 0 0 3 7 NA 15 3 InChI=1S/C38H65NO14/c1-14-25-38(10)32(52-35(44)53-38)20(4)27(40)18(2)16-36(8,45)31(51-34-28(41)24(39(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-37(9,46-13)30(42)23(7)48-26/h18-26,28-32,34,41-42,45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30+,31-,32-,34+,36-,37-,38-/m1/s1 CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@H]2OC(=O)O[C@]12C 21 NKLGIWNNVDPGCA-ZDYKNUMJSA-N 3313 C20H32N5O8P 501.477 88 1.4 -2.9 142340-99-6 166.98 2 adefovir dipivoxil 4 -vir- " -INDIGO-08151712112D 34 35 0 0 0 0 0 0 0 0999 V2000 -1.7869 -3.2116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -2.7981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5013 -2.7981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.2116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9300 -2.7981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5013 -1.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -2.7981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9300 -1.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6424 -3.2116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2136 -1.5618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0726 -3.2116 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.6424 -1.5618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3588 -2.7981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7869 -2.7981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0726 -4.0365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7869 -3.6230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6424 -0.7369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3588 -1.9732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5013 -3.2116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3500 -4.4356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2157 -2.7981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3643 -4.0221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9300 -3.2116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0869 -4.4233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6444 -2.7981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9300 -4.0365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8013 -4.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0869 -5.2482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3588 -3.2116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6444 -1.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3588 -2.3867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5218 -4.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2179 -3.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5156 -3.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 12 18 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 24 27 1 0 0 0 0 24 28 2 0 0 0 0 25 29 1 0 0 0 0 25 30 1 0 0 0 0 25 31 1 0 0 0 0 27 32 1 0 0 0 0 27 33 1 0 0 0 0 27 34 1 0 0 0 0 M END " inhibitor of African swine fever virus f 5 13 2 0 0 2 15 NA 13 1 InChI=1S/C20H32N5O8P/c1-19(2,3)17(26)30-11-32-34(28,33-12-31-18(27)20(4,5)6)13-29-8-7-25-10-24-14-15(21)22-9-23-16(14)25/h9-10H,7-8,11-13H2,1-6H3,(H2,21,22,23) CC(C)(C)C(=O)OCOP(=O)(COCCN1C=NC2=C1N=CN=C2N)OCOC(=O)C(C)(C)C 17 4 WOZSCQDILHKSGG-UHFFFAOYSA-N OFP 3314 C32H39NO4 501.667 1170 1.96 -5.28 83799-24-0 81 1 fexofenadine 265 " -INDIGO-08151712112D 37 40 0 0 0 0 0 0 0 0999 V2000 -3.4740 -2.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4740 -1.7012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7596 -2.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1885 -2.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4321 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7596 -3.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0451 -2.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9030 -2.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1885 -3.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4321 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1445 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0451 -4.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3306 -2.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6195 -2.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9030 -4.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1445 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8610 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3306 -3.7647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6195 -3.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8610 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6162 -4.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0983 -3.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8127 -4.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5272 -3.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5272 -2.9397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2416 -4.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2416 -5.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9582 -3.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9582 -5.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6706 -4.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6706 -5.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3850 -5.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1445 -4.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8590 -5.3881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1445 -4.1496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9725 -6.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7975 -6.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 1 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 24 23 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 32 36 1 0 0 0 0 32 37 1 0 0 0 0 M END " a second generation antihistamine; metabolite of the antihistaminic drug terfenadine; ; RN refers to HCl t 18 13 1 0 0 1 10 NA 5 3 InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36) CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1 23 239 RWTNPBWLLIMQHL-UHFFFAOYSA-N OFP 3315 C20H28Cl4N2O4 502.25 2576 4.24 -5.55 5560-78-1 59.08 1 teclozan " -INDIGO-08151712112D 30 30 0 0 0 0 0 0 0 0999 V2000 2.1413 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8558 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8558 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2847 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -2.7985 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8558 -4.0370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7157 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -1.9735 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -0.7370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.0033 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7177 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 14 17 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 M END " f 6 12 2 0 4 2 14 NA 6 0 InChI=1S/C20H28Cl4N2O4/c1-3-29-11-9-25(19(27)17(21)22)13-15-5-7-16(8-6-15)14-26(10-12-30-4-2)20(28)18(23)24/h5-8,17-18H,3-4,9-14H2,1-2H3 CCOCCN(CC1=CC=C(CN(CCOCC)C(=O)C(Cl)Cl)C=C1)C(=O)C(Cl)Cl 10 MSJLJWCAEPENBL-UHFFFAOYSA-N 3316 C28H35FO7 502.579 150 2.88 -4.81 51022-69-6 99.13 1 amcinonide 5 -onide " -INDIGO-08151712112D 39 44 0 0 0 0 0 0 0 0999 V2000 -1.4240 -4.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1380 -4.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7079 -4.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -3.2285 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8520 -4.2207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -3.2285 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4240 -2.3978 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8479 -3.2285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5660 -4.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2107 -4.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -2.3978 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7140 -3.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7099 -1.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1359 -1.9825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8479 -2.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2801 -4.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5660 -5.4585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -1.9825 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4260 -3.2285 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9359 -1.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5885 -2.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4260 -2.3978 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7140 -1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1400 -3.6417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7379 -1.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1532 -2.1605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4260 -1.5733 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1380 -1.9825 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4260 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1380 -2.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1380 -1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8520 -2.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8520 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5640 -1.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5640 -1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2780 -0.7406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -1.5733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -1.5733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -2.8070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 5 1 0 0 0 0 4 1 1 1 0 0 0 6 4 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 1 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 37 1 1 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 2 0 0 0 0 11 13 1 0 0 0 0 18 11 1 0 0 0 0 11 38 1 6 0 0 0 19 12 1 0 0 0 0 14 15 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 22 18 1 0 0 0 0 18 23 1 0 0 0 0 18 39 1 1 0 0 0 22 19 1 0 0 0 0 19 24 1 1 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 22 27 1 6 0 0 0 28 22 1 0 0 0 0 23 29 1 0 0 0 0 25 26 1 0 0 0 0 28 30 1 1 0 0 0 28 31 1 0 0 0 0 28 32 1 0 0 0 0 29 31 1 0 0 0 0 31 33 2 0 0 0 0 32 34 2 0 0 0 0 33 35 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 M END " f 0 21 7 0 1 3 4 NA 7 1 InChI=1S/C28H35FO7/c1-16(30)34-15-22(33)28-23(35-26(36-28)9-4-5-10-26)13-20-19-7-6-17-12-18(31)8-11-24(17,2)27(19,29)21(32)14-25(20,28)3/h8,11-12,19-21,23,32H,4-7,9-10,13-15H2,1-3H3/t19-,20-,21-,23+,24-,25-,27-,28+/m0/s1 CC(=O)OCC(=O)[C@@]12OC3(CCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]21C 32 4 ILKJAFIWWBXGDU-MOGDOJJUSA-N OFP 3921 C3H5NaO3 112.06 4202 72-17-3 sodium lactate 49 The sodium salt of racemic or inactive lactic acid. It is a hygroscopic agent used intravenously as a systemic and urinary alkalizer. f NA 29 3320 C28H37FO7 504.595 827 3.92 -5.04 55541-30-5 106.97 1 dexamethasone dipropionate -methasone " -INDIGO-08151712112D 38 41 0 0 0 0 0 0 0 0999 V2000 0.4833 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1979 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2314 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4833 -2.7992 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9126 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3651 -2.2955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2293 -3.2149 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1959 -3.2149 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6272 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0798 -2.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2293 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2293 -4.0484 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9419 -2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9105 -2.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1959 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3419 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6272 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7924 -2.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0798 -3.5323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9419 -4.4640 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6546 -3.2149 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0586 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5070 -2.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6546 -4.0484 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9419 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3692 -2.8033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6546 -4.8736 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3672 -4.4640 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6546 -5.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3672 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3672 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0798 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0798 -5.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7944 -4.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7944 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5091 -5.7070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9419 -3.6388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2293 -4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 1 1 1 0 0 0 2 5 1 0 0 0 0 4 6 1 6 0 0 0 7 4 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 1 0 0 0 12 7 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 6 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 2 0 0 0 0 10 18 1 0 0 0 0 10 19 2 0 0 0 0 12 15 1 0 0 0 0 20 12 1 0 0 0 0 12 38 1 6 0 0 0 21 13 1 0 0 0 0 16 22 1 0 0 0 0 18 23 1 0 0 0 0 24 20 1 0 0 0 0 20 25 1 0 0 0 0 20 37 1 1 0 0 0 24 21 1 0 0 0 0 21 26 1 1 0 0 0 24 27 1 6 0 0 0 28 24 1 0 0 0 0 25 29 1 0 0 0 0 28 30 1 1 0 0 0 28 31 1 0 0 0 0 28 32 1 0 0 0 0 29 31 1 0 0 0 0 31 33 2 0 0 0 0 32 34 2 0 0 0 0 33 35 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 M END " f 0 20 8 0 1 4 8 NA 7 1 InChI=1S/C28H37FO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19+,20+,21+,25+,26+,27+,28+/m1/s1 CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C 26 CIWBQSYVNNPZIQ-PKWREOPISA-N OFP 3321 C28H37FO7 504.595 353 3.92 -5.04 5593-20-4 106.97 1 betamethasone dipropionate 116 -methasone " -INDIGO-08151712112D 38 41 0 0 0 0 0 0 0 0999 V2000 0.4833 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1979 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2314 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4833 -2.7992 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9126 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3651 -2.2955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2293 -3.2149 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1959 -3.2149 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6272 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0798 -2.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2293 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2293 -4.0484 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9419 -2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9105 -2.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1959 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3419 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6272 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7924 -2.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0798 -3.5323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9419 -4.4640 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6546 -3.2149 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0586 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5070 -2.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6546 -4.0484 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9419 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3692 -2.8033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6546 -4.8736 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3672 -4.4640 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6546 -5.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3672 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3672 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0798 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0798 -5.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7944 -4.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7944 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5091 -5.7070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9419 -3.6388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2293 -4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 1 1 1 0 0 0 2 5 1 0 0 0 0 4 6 1 6 0 0 0 7 4 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 1 0 0 0 12 7 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 1 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 2 0 0 0 0 10 18 1 0 0 0 0 10 19 2 0 0 0 0 12 15 1 0 0 0 0 20 12 1 0 0 0 0 12 38 1 6 0 0 0 21 13 1 0 0 0 0 16 22 1 0 0 0 0 18 23 1 0 0 0 0 24 20 1 0 0 0 0 20 25 1 0 0 0 0 20 37 1 1 0 0 0 24 21 1 0 0 0 0 21 26 1 1 0 0 0 24 27 1 6 0 0 0 28 24 1 0 0 0 0 25 29 1 0 0 0 0 28 30 1 1 0 0 0 28 31 1 0 0 0 0 28 32 1 0 0 0 0 29 31 1 0 0 0 0 31 33 2 0 0 0 0 32 34 2 0 0 0 0 33 35 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 M END " A glucocorticoid given orally, parenterally, by local injection, by inhalation, or applied topically in the management of various disorders in which corticosteroids are indicated. Its lack of mineralocorticoid properties makes betamethasone particularly suitable for treating cerebral edema and congenital adrenal hyperplasia. (From Martindale, The Extra Pharmacopoeia, 30th ed, p724) f 0 20 8 0 1 4 8 NA 7 1 InChI=1S/C28H37FO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26-,27-,28-/m0/s1 CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C 26 112 CIWBQSYVNNPZIQ-XYWKZLDCSA-N OFP 3322 C28H37FO7 504.595 350 3.7 -5.06 5534-05-4 106.97 1 betamethasone acibutate " -INDIGO-08151712112D 38 41 0 0 0 0 0 0 0 0999 V2000 0.3480 -1.9857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3664 -1.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0625 -1.5722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3480 -2.8537 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0870 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -2.2764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3644 -3.2693 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0604 -3.2693 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8015 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -2.6899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3644 -2.4443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3644 -4.1004 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0768 -2.8537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7749 -2.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0604 -4.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5241 -1.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8015 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9264 -2.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -3.5149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0768 -4.5160 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7892 -3.2693 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6409 -2.6899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9264 -1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -4.1004 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0768 -5.3471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5057 -2.8578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -4.9254 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5037 -4.5160 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7892 -5.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5037 -3.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5037 -5.3471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -4.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -5.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 -4.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 -5.3471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6429 -5.7607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0768 -3.6910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3644 -4.9254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 1 1 1 0 0 0 2 5 1 0 0 0 0 4 6 1 6 0 0 0 7 4 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 1 0 0 0 12 7 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 1 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 2 0 0 0 0 10 18 1 0 0 0 0 10 19 2 0 0 0 0 12 15 1 0 0 0 0 20 12 1 0 0 0 0 12 38 1 6 0 0 0 21 13 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 24 20 1 0 0 0 0 20 25 1 0 0 0 0 20 37 1 1 0 0 0 24 21 1 0 0 0 0 21 26 1 1 0 0 0 24 27 1 6 0 0 0 28 24 1 0 0 0 0 25 29 1 0 0 0 0 28 30 1 1 0 0 0 28 31 1 0 0 0 0 28 32 1 0 0 0 0 29 31 1 0 0 0 0 31 33 2 0 0 0 0 32 34 2 0 0 0 0 33 35 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 M END " f 0 20 8 0 1 4 7 NA 7 1 InChI=1S/C28H37FO7/c1-15(2)24(34)36-28(23(33)14-35-17(4)30)16(3)11-21-20-8-7-18-12-19(31)9-10-25(18,5)27(20,29)22(32)13-26(21,28)6/h9-10,12,15-16,20-22,32H,7-8,11,13-14H2,1-6H3/t16-,20-,21-,22-,25-,26-,27-,28-/m0/s1 CC(C)C(=O)O[C@@]1([C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(=O)COC(C)=O 26 KGNVBESWWSSQAN-QEVRMTOFSA-N OFP 3323 C24H40N8O4 504.636 924 2.21 -2.74 58-32-2 145.44 2 dipyridamole 39 " -INDIGO-08151712112D 36 39 0 0 0 0 0 0 0 0999 V2000 -2.1413 -4.8722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -4.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -5.6972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -4.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 -4.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -6.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.8743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -3.6276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2847 -4.4587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 -5.6972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -4.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -3.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -4.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 -4.4587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -5.6993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 -3.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -6.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -6.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -3.2140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -6.9378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -6.9378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 -3.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -7.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5682 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2826 -3.6276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5682 -2.3890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 26 31 1 0 0 0 0 27 32 1 0 0 0 0 28 32 1 0 0 0 0 30 33 1 0 0 0 0 31 34 1 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 M END " A phosphodiesterase inhibitor that blocks uptake and metabolism of adenosine by erythrocytes and vascular endothelial cells. Dipyridamole also potentiates the antiaggregating action of prostacyclin. (From AMA Drug Evaluations Annual, 1994, p752) f 6 18 0 0 0 0 12 NA 12 4 InChI=1S/C24H40N8O4/c33-15-11-31(12-16-34)23-26-20-19(21(27-23)29-7-3-1-4-8-29)25-24(32(13-17-35)14-18-36)28-22(20)30-9-5-2-6-10-30/h33-36H,1-18H2 OCCN(CCO)C1=NC(N2CCCCC2)=C2N=C(N=C(N3CCCCC3)C2=N1)N(CCO)CCO 19 29 IZEKFCXSFNUWAM-UHFFFAOYSA-N OFP 3324 C18H34ClN2O8PS 504.96 3909 -1.17 -2.21 24729-96-2 148.79 1 clindamycin phosphate 162 " -INDIGO-08151712112D 33 34 0 0 0 0 0 0 0 0999 V2000 0.5486 -2.1413 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1658 -2.5548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5486 -1.1484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2631 -2.5548 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8803 -2.1413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2631 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1658 -0.7370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2631 -3.3798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9775 -2.1413 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8803 -1.3163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5947 -2.5548 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9775 -3.7913 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9775 -1.3163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6920 -2.5548 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8608 -3.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2478 -2.0492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9775 -4.6163 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6920 -3.3798 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4085 -2.1413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6940 -3.3266 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2478 -1.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9315 -2.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6920 -5.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4085 -3.7913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4085 -3.7381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1229 -3.3798 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.1229 -3.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7094 -2.6654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8374 -3.7913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5344 -2.6654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8374 -3.7381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1658 -1.7298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2631 -1.7298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 6 0 0 0 1 3 1 0 0 0 0 4 1 1 6 0 0 0 1 32 1 1 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 1 0 0 0 4 8 1 0 0 0 0 9 4 1 0 0 0 0 4 33 1 1 0 0 0 5 10 2 0 0 0 0 12 8 1 0 0 0 0 9 13 1 6 0 0 0 14 9 1 0 0 0 0 11 5 1 6 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 1 0 0 0 18 12 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 6 0 0 0 20 15 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 1 0 0 0 20 22 1 0 0 0 0 20 25 1 1 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 M END " f 0 17 1 0 1 1 9 NA 10 5 InChI=1S/C18H34ClN2O8PS/c1-5-6-10-7-11(21(3)8-10)17(24)20-12(9(2)19)15-13(22)14(23)16(18(28-15)31-4)29-30(25,26)27/h9-16,18,22-23H,5-8H2,1-4H3,(H,20,24)(H2,25,26,27)/t9-,10+,11-,12+,13+,14-,15+,16+,18+/m0/s1 CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@H](C)Cl)[C@H]1O[C@H](SC)[C@H](OP(O)(O)=O)[C@@H](O)[C@H]1O 12 121 UFUVLHLTWXBHGZ-MGZQPHGTSA-N OFP 3325 C22H30Cl2N10 505.45 597 4.81 -4.29 55-56-1 167.58 2 chlorhexidine 194 " -INDIGO-08151712112D 34 35 0 0 0 0 0 0 0 0999 V2000 2.1434 -8.6625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -10.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -9.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -10.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -9.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -10.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -9.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -11.1375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -9.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -11.1375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -9.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 -11.5500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 26 32 1 0 0 0 0 5 33 1 0 0 0 0 33 34 2 0 0 0 0 2 34 1 0 0 0 0 M END " A disinfectant and topical anti-infective agent used also as mouthwash to prevent oral plaque. f 12 6 4 0 2 4 9 NA 10 10 InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34) ClC1=CC=C(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NC2=CC=C(Cl)C=C2)C=C1 24 192 GHXZTYHSJHQHIJ-UHFFFAOYSA-N OFP 3326 C28H31N3O6 505.571 3880 5.71 -5.32 105979-17-7 111.01 2 benidipine -nidipine " -INDIGO-08151712112D 37 40 0 0 0 0 0 0 0 0999 V2000 1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -2.3869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1433 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8598 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8598 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8598 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -2.3869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8598 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4432 -4.4464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7063 -3.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -4.8619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -4.8619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7370 -4.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7370 -5.6972 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0143 -4.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4494 -6.1107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0225 -6.1107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2887 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2887 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 6 4 1 0 0 0 0 4 7 2 0 0 0 0 5 2 1 1 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 2 0 0 0 0 11 18 2 0 0 0 0 11 19 1 0 0 0 0 13 17 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 16 23 2 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 19 26 2 0 0 0 0 20 27 1 0 0 0 0 22 28 1 0 0 0 0 25 29 1 0 0 0 0 25 30 2 0 0 0 0 26 30 1 0 0 0 0 27 31 2 0 0 0 0 27 32 1 0 0 0 0 29 33 2 0 0 0 0 29 34 1 0 0 0 0 31 35 1 0 0 0 0 32 36 2 0 0 0 0 35 37 2 0 0 0 0 36 37 1 0 0 0 0 M CHG 2 29 1 34 -1 M END " t 12 10 6 0 0 2 9 NA 9 1 InChI=1S/C28H31N3O6/c1-18-24(27(32)36-3)26(21-11-7-12-22(15-21)31(34)35)25(19(2)29-18)28(33)37-23-13-8-14-30(17-23)16-20-9-5-4-6-10-20/h4-7,9-12,15,23,26,29H,8,13-14,16-17H2,1-3H3/t23-,26?/m1/s1 COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)O[C@@H]1CCCN(CC2=CC=CC=C2)C1 27 QZVNQOLPLYWLHQ-GEPVFLLWSA-N 3327 C28H31N3O6 505.571 1359 5.03 -5.14 7237-81-2 117.57 2 hepronicate -nicate " -INDIGO-08151712112D 37 39 0 0 0 0 0 0 0 0999 V2000 0.1289 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8429 -4.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5851 -4.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1289 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8450 -2.7620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5569 -4.4458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2992 -4.4458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8429 -3.2101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5590 -3.1753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2710 -4.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0132 -4.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8429 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2710 -2.7620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2710 -5.6836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9850 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0132 -5.6836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7293 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1289 -1.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5569 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9850 -3.1753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9850 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7011 -4.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7293 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4433 -4.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5569 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2730 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6990 -2.7620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7011 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4131 -4.4458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4433 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1573 -4.4458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2730 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9850 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4131 -3.1753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4131 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1573 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9850 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 15 21 1 0 0 0 0 15 22 2 0 0 0 0 17 23 1 0 0 0 0 17 24 2 0 0 0 0 19 25 1 0 0 0 0 19 26 2 0 0 0 0 20 27 1 0 0 0 0 21 28 2 0 0 0 0 22 29 1 0 0 0 0 23 30 2 0 0 0 0 24 31 1 0 0 0 0 25 32 2 0 0 0 0 26 33 1 0 0 0 0 27 34 1 0 0 0 0 28 35 1 0 0 0 0 29 35 2 0 0 0 0 30 36 1 0 0 0 0 31 36 2 0 0 0 0 32 37 1 0 0 0 0 33 37 2 0 0 0 0 M END " f 15 10 3 0 0 3 17 NA 9 0 InChI=1S/C28H31N3O6/c1-2-3-4-5-12-28(19-35-25(32)22-9-6-13-29-16-22,20-36-26(33)23-10-7-14-30-17-23)21-37-27(34)24-11-8-15-31-18-24/h6-11,13-18H,2-5,12,19-21H2,1H3 CCCCCCC(COC(=O)C1=CN=CC=C1)(COC(=O)C1=CN=CC=C1)COC(=O)C1=CN=CC=C1 24 GUIBJJJLGSYNKE-UHFFFAOYSA-N 3328 C25H35N3O6S 505.63 200 3.29 -4.01 161814-49-9 131.19 1 amprenavir -navir " -INDIGO-08151712112D 35 37 0 0 0 0 0 0 0 0999 V2000 1.2488 -3.6235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9632 -3.2120 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5343 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2488 -5.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3768 -2.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5518 -2.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6777 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1802 -3.6235 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5261 -5.5212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6777 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3942 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8946 -3.2120 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1802 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1883 -5.1098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5261 -6.3462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3942 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1066 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8946 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6091 -3.6235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1066 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1802 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8231 -4.8620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1802 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5364 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0380 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5364 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2488 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7525 -3.2120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2488 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5836 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4863 -2.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8231 -2.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1394 -1.9346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 8 3 1 0 0 0 0 4 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 12 8 1 0 0 0 0 8 13 1 1 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 1 0 0 0 0 12 19 1 1 0 0 0 16 20 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 22 27 2 0 0 0 0 24 28 1 0 0 0 0 25 29 2 0 0 0 0 28 31 2 0 0 0 0 29 31 1 0 0 0 0 30 26 1 1 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 34 35 1 0 0 0 0 M END " ; RN refers to (3S-(3R*(1S*,2R*)))-isomer; fosamprenavir is a prodrug f 12 12 1 0 0 1 11 NA 9 3 InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1 CC(C)CN(C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1 22 YMARZQAQMVYCKC-OEMFJLHTSA-N OFM 3329 C28H24ClNO6 505.95 2773 5.71 -6.3 65189-78-8 94.83 2 tropesin " -INDIGO-08151712112D 36 39 0 0 0 0 0 0 0 0999 V2000 1.4268 -6.7719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4268 -7.5969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -6.3604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -6.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -6.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -5.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -5.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -6.7719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -5.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -6.7719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4268 -5.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -5.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -6.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -5.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1474 -6.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.2969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -5.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1474 -5.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -3.8854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2847 -5.1219 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8619 -5.1219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -4.2969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -3.0605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5764 -5.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.8854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 20 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 2 0 0 0 0 29 32 2 0 0 0 0 29 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 2 0 0 0 0 34 36 2 0 0 0 0 35 36 1 0 0 0 0 M END " f 20 5 3 0 1 3 9 NA 7 1 InChI=1S/C28H24ClNO6/c1-17-22(15-26(31)36-16-24(28(33)34)18-6-4-3-5-7-18)23-14-21(35-2)12-13-25(23)30(17)27(32)19-8-10-20(29)11-9-19/h3-14,24H,15-16H2,1-2H3,(H,33,34) COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(C(O)=O)C1=CC=CC=C1 26 UCCJWNPWWPJKGL-UHFFFAOYSA-N 3331 C27H42N2O5S 506.7 1517 3.67 -5.16 219989-84-1 112.05 1 ixabepilone 2 " -INDIGO-08151712112D 36 38 0 0 0 0 0 0 0 0999 V2000 1.2670 0.0295 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9814 0.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5525 0.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9814 1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6959 0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4104 0.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1374 1.5615 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3672 1.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2073 0.2284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6566 0.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4804 0.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5525 1.2670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1620 1.6795 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8764 1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5909 1.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5525 2.0920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3755 2.4764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3054 1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3054 0.4420 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0199 0.0295 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5909 0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0199 -0.7955 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7343 0.4420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7343 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3054 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3054 -2.0330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5909 -0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8764 -1.2080 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1620 -0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3054 -0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8764 -0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8764 -2.0330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5525 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2670 -0.7955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5525 -2.0330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3775 1.2670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 5 6 1 0 0 0 0 8 6 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 12 1 0 0 0 0 13 17 1 6 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 6 0 0 0 20 22 1 0 0 0 0 20 23 1 1 0 0 0 22 24 1 6 0 0 0 22 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 27 30 1 0 0 0 0 27 31 1 0 0 0 0 28 32 1 6 0 0 0 29 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 1 34 1 0 0 0 0 12 36 1 6 0 0 0 M END " Ixabepilone is a semi-synthetic analog of epothilone B. Ixabepilone binds directly to beta-tubulin subunits on microtubules, leading to suppression of microtubule dynamics. Ixabepilone suppresses the dynamic instability of alphaBeta-II and alphaBeta-III microtubules. Ixabepilone possesses low in vitro susceptibility to multiple tumor resistance mechanisms including efflux transporters, such as MRP-1 and P-glycoprotein (P-gp). Ixabepilone blocks cells in the mitotic phase of the cell division cycle, leading to cell death. f 3 20 4 0 0 2 2 NA 7 3 InChI=1S/C27H42N2O5S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)29-23(31)13-21(30)26(5,6)25(33)17(3)24(15)32/h11,14-15,17,20-22,24,30,32H,8-10,12-13H2,1-7H3,(H,29,31)/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1 C[C@H]1CCC[C@@]2(C)O[C@H]2C[C@H](NC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)C(\C)=C\C1=CSC(C)=N1 16 1 FABUFPQFXZVHFB-PVYNADRNSA-N OFP 3350 C29H41F2N5O 513.678 1635 3.26 -4.68 376348-65-1 63.05 1 maraviroc 6 -viroc " -INDIGO-08151712112D 39 43 0 0 0 0 0 0 0 0999 V2000 -4.9795 -1.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6939 -2.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6939 -3.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9795 -3.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2650 -3.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2650 -2.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5505 -1.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5505 -1.0902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8361 -2.3277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5189 -3.1527 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.9075 -3.9496 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1216 -1.9152 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4071 -2.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1216 -1.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1216 0.5599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8360 0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8360 -0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4071 -0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4071 0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6926 -1.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2177 -2.4249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1085 -1.9106 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2177 -3.4535 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1085 -3.9678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9992 -3.4535 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9992 -2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6363 -2.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1757 -3.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9178 -3.9841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0041 -4.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8110 -4.9761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2235 -4.2617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6715 -3.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8430 -2.8416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2299 -2.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6276 -2.5867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3910 -5.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0899 -0.8180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7381 -3.9841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 6 0 0 0 17 14 1 0 0 0 0 14 18 2 0 0 0 0 15 16 1 0 0 0 0 15 19 2 0 0 0 0 16 17 2 0 0 0 0 18 19 1 0 0 0 0 13 20 1 0 0 0 0 20 21 1 0 0 0 0 22 21 1 0 0 0 0 21 23 1 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 27 28 1 0 0 0 0 25 29 1 6 0 0 0 29 30 1 0 0 0 0 29 33 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 30 37 1 0 0 0 0 22 38 1 6 0 0 0 23 39 1 6 0 0 0 M END " Maraviroc is a member of a therapeutic class called CCR5 co-receptor antagonists. Maraviroc selectively binds to the human chemokine receptor CCR5 present on the cell membrane, preventing the interaction of HIV-1 gp120 and CCR5 necessary for CCR5-tropic HIV-1 to enter cells. CXCR4-tropic and dual-tropic HIV-1 entry is not inhibited by maraviroc. f 8 20 1 0 2 1 8 NA 6 1 InChI=1S/C29H41F2N5O/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37)/t23-,24+,25+,26-/m0/s1 CC(C)C1=NN=C(C)N1[C@@H]1C[C@@H]2CC[C@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)C1=CC=CC=C1 26 2 GSNHKUDZZFZSJB-QUMGSSFMSA-N OFP 3721 C47H74O19 943.09 813 0.32 -3.3 17598-65-1 282.21 3 deslanoside " -INDIGO-08151712112D 73 81 0 0 0 0 0 0 0 0999 V2000 7.0094 -5.5784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0094 -4.7534 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0094 -3.9203 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2970 -5.1690 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4342 -4.7534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0094 -3.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7218 -3.5047 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2970 -3.5047 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5825 -4.7534 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2970 -6.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4342 -3.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0186 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2970 -2.6797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5825 -3.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8701 -5.1690 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5825 -6.4157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3656 -2.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7003 -2.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8701 -4.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8701 -6.0002 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1577 -4.7534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6317 -1.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4628 -1.4105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1577 -6.4157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4453 -5.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1588 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4453 -6.0002 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7309 -6.4116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0164 -6.0002 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3020 -6.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0164 -5.1752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5875 -6.0002 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3020 -4.7616 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1269 -6.4116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5875 -5.1752 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3020 -3.9366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1269 -4.7616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8414 -5.1752 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5558 -4.7616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8414 -6.0002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2703 -5.1752 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5558 -6.4116 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9868 -4.7616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2703 -6.0002 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5558 -7.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9868 -6.4116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7012 -6.0002 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4136 -6.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7012 -5.1752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1301 -6.0002 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4136 -4.7616 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8446 -6.4116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1301 -5.1752 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4136 -3.9366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8446 -4.7616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5590 -5.1752 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5590 -6.0002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2714 -4.7616 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2714 -6.4116 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2714 -3.9366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9879 -5.1752 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2714 -7.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9879 -6.0002 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.7023 -4.7616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9859 -7.6501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7023 -6.4116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2970 -4.3440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5825 -5.5784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8701 -6.8252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0164 -6.8252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1269 -5.5866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7012 -6.8252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8446 -5.5866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 1 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 9 4 1 0 0 0 0 4 10 1 0 0 0 0 4 67 1 1 0 0 0 5 11 1 0 0 0 0 7 11 1 1 0 0 0 7 12 1 0 0 0 0 8 13 1 1 0 0 0 8 14 1 0 0 0 0 9 14 1 0 0 0 0 15 9 1 0 0 0 0 9 68 1 6 0 0 0 10 16 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 15 19 1 1 0 0 0 20 15 1 0 0 0 0 15 21 1 0 0 0 0 20 16 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 20 24 1 0 0 0 0 20 69 1 1 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 22 26 2 0 0 0 0 27 24 1 0 0 0 0 27 25 1 0 0 0 0 27 28 1 1 0 0 0 29 28 1 1 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 70 1 6 0 0 0 32 30 1 0 0 0 0 33 31 1 0 0 0 0 32 34 1 6 0 0 0 35 32 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 1 0 0 0 35 37 1 6 0 0 0 38 37 1 6 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 71 1 1 0 0 0 41 39 1 0 0 0 0 42 40 1 0 0 0 0 41 43 1 1 0 0 0 44 41 1 0 0 0 0 44 42 1 0 0 0 0 42 45 1 6 0 0 0 44 46 1 1 0 0 0 47 46 1 1 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 47 72 1 6 0 0 0 50 48 1 0 0 0 0 51 49 1 0 0 0 0 50 52 1 6 0 0 0 53 50 1 0 0 0 0 53 51 1 0 0 0 0 51 54 1 1 0 0 0 53 55 1 6 0 0 0 56 55 1 6 0 0 0 56 57 1 0 0 0 0 58 56 1 0 0 0 0 56 73 1 1 0 0 0 59 57 1 0 0 0 0 58 60 1 1 0 0 0 61 58 1 0 0 0 0 59 62 1 6 0 0 0 63 59 1 0 0 0 0 61 63 1 0 0 0 0 61 64 1 6 0 0 0 62 65 1 0 0 0 0 63 66 1 1 0 0 0 M END " Deacetyllanatoside C. A cardiotonic glycoside from the leaves of Digitalis lanata. f 0 44 3 0 0 1 10 NA 19 9 InChI=1S/C47H74O19/c1-20-41(64-36-16-30(50)42(21(2)60-36)65-37-17-31(51)43(22(3)61-37)66-44-40(56)39(55)38(54)32(18-48)63-44)29(49)15-35(59-20)62-25-8-10-45(4)24(13-25)6-7-27-28(45)14-33(52)46(5)26(9-11-47(27,46)57)23-12-34(53)58-19-23/h12,20-22,24-33,35-44,48-52,54-57H,6-11,13-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27-,28+,29+,30+,31+,32-,33-,35+,36+,37+,38-,39+,40-,41-,42-,43-,44+,45+,46+,47+/m1/s1 C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1 41 OBATZBGFDSVCJD-LALPQLPRSA-N OFM 3332 C10H16N5O13P3 507.181 91 -3.75 -2.05 56-65-5 279.13 3 adenosine triphosphate 2 " -INDIGO-08151712112D 31 33 0 0 0 0 0 0 0 0999 V2000 -1.6848 -4.6511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1996 -3.9837 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4371 -3.2120 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3685 -3.9837 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1516 -2.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7554 -2.7063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1044 -4.6593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1003 -3.2120 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5825 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1516 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6141 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5825 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2949 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8660 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3286 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2949 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0114 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0431 -2.7984 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.2949 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0114 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7575 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6295 -2.0840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4545 -2.0840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4720 -2.7984 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.4720 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8834 -3.5129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2970 -2.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1844 -1.5620 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.5979 -2.2764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1844 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0094 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 6 0 0 0 4 7 1 1 0 0 0 8 4 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 8 6 1 0 0 0 0 8 11 1 6 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 M END " An adenine nucleotide containing three phosphate groups esterified to the sugar moiety. In addition to its crucial roles in metabolism adenosine triphosphate is a neurotransmitter. f 5 5 0 0 0 0 8 NA 18 7 InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O 22 2 ZKHQWZAMYRWXGA-KQYNXXCUSA-N OFP 3333 C26H32F3N3O2S 507.62 3803 4.38 -4.95 16498-21-8 28.18 1 oxaflumazine " -INDIGO-08151712112D 35 39 0 0 0 0 0 0 0 0999 V2000 0.0000 -3.3000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -3.6020 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -2.1730 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 26 31 1 0 0 0 0 23 32 1 0 0 0 0 32 33 1 0 0 0 0 20 33 1 0 0 0 0 16 34 1 0 0 0 0 8 34 1 0 0 0 0 34 35 2 0 0 0 0 5 35 1 0 0 0 0 M END " psychosedative f 12 14 0 0 3 0 8 NA 5 0 InChI=1S/C26H32F3N3O2S/c27-26(28,29)20-7-8-24-22(19-20)32(21-5-1-2-6-23(21)35-24)11-3-10-30-13-15-31(16-14-30)12-9-25-33-17-4-18-34-25/h1-2,5-8,19,25H,3-4,9-18H2 FC(F)(F)C1=CC=C2SC3=CC=CC=C3N(CCCN3CCN(CCC4OCCCO4)CC3)C2=C1 24 GXCXYCOOYDMQOK-UHFFFAOYSA-N 3334 C27H34F2O7 508.559 3142 3.44 -4.72 23674-86-4 106.97 1 difluprednate 2 -pred- " -INDIGO-08151712112D 38 41 0 0 0 0 0 0 0 0999 V2000 0.7083 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7083 -2.9663 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1372 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 -2.5548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -3.3839 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4207 -3.3839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -2.9663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -2.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -4.2151 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7165 -2.9663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4207 -4.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5661 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 -2.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -3.7913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -4.6306 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4289 -3.3839 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5661 -2.9663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.2151 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7165 -5.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.9704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2806 -2.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -5.0401 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -4.6306 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 -5.8774 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1434 -3.8056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -5.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -4.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -6.7024 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -5.8774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5682 -4.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5682 -5.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2826 -5.8733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -3.8056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -5.0401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 1 1 1 0 0 0 2 5 1 0 0 0 0 4 6 1 6 0 0 0 7 4 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 1 0 0 0 12 7 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 2 0 0 0 0 10 17 1 0 0 0 0 10 18 2 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 12 38 1 6 0 0 0 20 13 1 0 0 0 0 17 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 19 37 1 1 0 0 0 22 20 1 0 0 0 0 20 24 1 1 0 0 0 21 25 1 0 0 0 0 22 26 1 6 0 0 0 22 27 1 0 0 0 0 28 23 1 0 0 0 0 27 29 1 1 0 0 0 27 30 1 0 0 0 0 27 31 1 0 0 0 0 28 30 1 0 0 0 0 28 32 1 6 0 0 0 30 33 2 0 0 0 0 31 34 2 0 0 0 0 33 35 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 M END " f 0 19 8 0 2 4 8 NA 7 1 InChI=1S/C27H34F2O7/c1-5-6-23(34)36-26(22(33)14-35-15(2)30)10-8-17-18-12-20(28)19-11-16(31)7-9-24(19,3)27(18,29)21(32)13-25(17,26)4/h7,9,11,17-18,20-21,32H,5-6,8,10,12-14H2,1-4H3/t17-,18-,20-,21-,24-,25-,26-,27-/m0/s1 CCCC(=O)O[C@@]1(CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(=O)COC(C)=O 26 2 WYQPLTPSGFELIB-JTQPXKBDSA-N OFP 3335 C23H36N6O5S 508.64 239 0.23 -3.48 74863-84-6 177.71 3 argatroban 15 -troban " -INDIGO-08151712112D 35 37 0 0 1 0 0 0 0 0999 V2000 -5.1414 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3164 3.5724 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9039 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0789 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6664 3.5724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0789 4.2868 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9039 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6664 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0789 5.7158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 5.0013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 4.2868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.8579 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8414 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6664 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0789 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9039 1.4289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3164 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1414 0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9039 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 2.8579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1914 2.1434 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2211 1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9059 1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 3.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 3.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 3.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1914 3.7934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1914 4.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 5.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 5.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 4.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 6 8 1 6 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 5 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 13 21 1 1 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 33 32 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 29 35 1 0 0 0 0 M END " t 6 14 3 0 0 3 8 NA 11 6 InChI=1S/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)/t14-,15?,17+,18-/m1/s1 C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCNC(N)=N)NS(=O)(=O)C1=CC=CC2=C1NCC(C)C2 22 14 KXNPVXPOPUZYGB-IOVMHBDKSA-N OFP 886 C14H12S2 244.37 3343 5.91 -5.11 135-58-0 1 mesulfen " -INDIGO-08151712092D 16 18 0 0 0 0 0 0 0 0999 V2000 2.8578 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -0.7370 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -2.3870 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 M END " used in therapy of scabies; structure f 12 2 0 0 0 0 0 NA 0 0 InChI=1S/C14H12S2/c1-9-3-5-11-13(7-9)15-12-6-4-10(2)8-14(12)16-11/h3-8H,1-2H3 CC1=CC2=C(SC3=CC(C)=CC=C3S2)C=C1 16 AHXDSVSZEZHDLV-UHFFFAOYSA-N 3342 C26H41BrNO4 511.52 2174 5.39 -8.2 59995-65-2 36.92 2 pinaverium " -INDIGO-08151712112D 32 35 0 0 0 0 0 0 0 0999 V2000 2.4983 -2.3857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4983 -3.2109 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7836 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7836 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4983 -4.0362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2129 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -2.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7836 -1.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -3.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2129 -4.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9276 -3.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -1.9761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4983 -0.7372 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -2.7993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9276 -4.0362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3604 -2.3877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3604 -3.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0751 -1.9761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3604 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0751 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0751 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7898 -3.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5024 -2.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7898 -4.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2150 -3.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5024 -3.6266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5024 -4.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2150 -4.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4285 -2.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0119 -3.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 28 30 1 0 0 0 0 29 30 1 0 0 0 0 27 31 1 0 0 0 0 27 32 1 0 0 0 0 M CHG 1 2 1 M END " f 6 20 0 0 1 0 10 NA 5 0 InChI=1S/C26H41BrNO4/c1-26(2)21-6-5-19(22(26)16-21)7-11-31-12-8-28(9-13-32-14-10-28)18-20-15-24(29-3)25(30-4)17-23(20)27/h15,17,19,21-22H,5-14,16,18H2,1-4H3/q+1 COC1=C(OC)C=C(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)C(Br)=C1 18 DDHUTBKXLWCZCO-UHFFFAOYSA-N 3336 C26H56N10 508.804 113 6.15 -4.27 22573-93-9 167.58 3 alexidine " -INDIGO-08151712112D 36 35 0 0 0 0 0 0 0 0999 V2000 6.4709 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4709 -2.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1858 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7560 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7478 -3.0480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9007 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0411 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0329 -2.6363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6156 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3119 -3.0357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0329 -1.8108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3306 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 -2.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8760 -3.0234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 -1.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1611 -2.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4400 -3.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7251 -2.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -2.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7108 -2.5851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4339 -2.9845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1488 -2.5728 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8698 -2.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5847 -2.5605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8698 -3.7977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3057 -2.9599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0206 -2.5462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3057 -3.7854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7437 -2.9476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4566 -2.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1797 -2.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4566 -1.7084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8946 -2.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1715 -1.2966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6156 -2.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3306 -2.5093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 M END " until June 1975 was mistakenly treated as synonym for chlorhexidine; RN given refers to parent cpd f 0 22 4 0 0 4 19 NA 10 10 InChI=1S/C26H56N10/c1-5-9-15-21(7-3)19-33-25(29)35-23(27)31-17-13-11-12-14-18-32-24(28)36-26(30)34-20-22(8-4)16-10-6-2/h21-22H,5-20H2,1-4H3,(H5,27,29,31,33,35)(H5,28,30,32,34,36) CCCCC(CC)CNC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NCC(CC)CCCC 12 LFVVNPBBFUSSHL-UHFFFAOYSA-N 3337 C23H25ClN2O9 508.91 702 -0.49 -2.46 1181-54-0 187.86 3 clomocycline -cycline " -INDIGO-08151712112D 37 40 0 0 0 0 0 0 0 0999 V2000 -0.0041 -4.0463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -3.2211 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0041 -2.3897 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7167 -3.6367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -3.6367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -1.9740 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7167 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -4.4620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4314 -3.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -4.4620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4211 -3.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -1.1488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4211 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4314 -2.3897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1440 -3.6367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1358 -3.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1358 -1.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1440 -1.9740 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1440 -4.4620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -3.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8504 -3.2211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1358 -4.4599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1440 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3863 -1.0730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5692 -3.6367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5651 -3.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5692 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5692 -4.4620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2818 -3.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2797 -3.2211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5692 -1.1488 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.2818 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1344 -1.5808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -1.5645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 37 1 6 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 6 0 0 0 6 13 1 0 0 0 0 14 7 1 0 0 0 0 14 9 1 0 0 0 0 9 15 1 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 14 36 1 6 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 16 24 2 0 0 0 0 20 25 1 6 0 0 0 20 26 1 1 0 0 0 20 27 1 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 28 32 2 0 0 0 0 29 33 1 0 0 0 0 30 34 1 0 0 0 0 30 35 2 0 0 0 0 32 35 1 0 0 0 0 M END " f 6 10 7 0 1 3 3 NA 11 7 InChI=1S/C23H25ClN2O9/c1-22(34)8-6-9-16(26(2)3)18(30)14(21(33)25-7-27)20(32)23(9,35)19(31)12(8)17(29)13-11(28)5-4-10(24)15(13)22/h4-5,8-9,16,27-28,30-31,34-35H,6-7H2,1-3H3,(H,25,33)/t8-,9-,16-,22-,23-/m0/s1 CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)[C@]2(O)C(=O)C(C(=O)NCO)=C1O)C(=O)C1=C(C(Cl)=CC=C1O)[C@@]3(C)O 25 GJGDLRSSCNAKGL-KMVLDZISSA-N 3338 C25H39N3O8 509.6 1545 1.83 -3.18 133242-30-5 127.82 2 landiolol -olol " -INDIGO-08151712112D 36 38 0 0 0 0 0 0 0 0999 V2000 -2.5487 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2631 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8342 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9776 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8342 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1177 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6920 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9776 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1177 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4053 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4065 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4053 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1209 -1.9734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3091 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7760 -1.4678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3891 -2.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0236 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4577 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2202 -2.7452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7380 -3.2120 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.1722 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4577 -0.8680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4525 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7380 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1690 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8834 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5979 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3123 -2.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0268 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0268 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7412 -2.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7412 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4536 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4536 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1701 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1701 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 12 14 1 0 0 0 0 13 11 1 6 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 20 17 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 6 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 35 36 1 0 0 0 0 M END " f 6 17 2 0 0 2 14 NA 11 3 InChI=1S/C25H39N3O8/c1-25(2)35-18-22(36-25)17-34-23(30)8-5-19-3-6-21(7-4-19)33-16-20(29)15-26-9-10-27-24(31)28-11-13-32-14-12-28/h3-4,6-7,20,22,26,29H,5,8-18H2,1-2H3,(H,27,31)/t20-,22+/m0/s1 CC1(C)OC[C@@H](COC(=O)CCC2=CC=C(OC[C@@H](O)CNCCNC(=O)N3CCOCC3)C=C2)O1 19 WMDSZGFJQKSLLH-RBBKRZOGSA-N 3339 C27H43NO8 509.64 729 2.52 -3.33 138605-00-2 122.6 1 colforsin daropate " -INDIGO-08151712112D 37 39 0 0 0 0 0 0 0 0999 V2000 -0.8250 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -2.3869 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5415 -2.7984 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1126 -2.7984 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8250 -1.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2170 -3.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5415 -3.6234 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2559 -2.3869 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6019 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1126 -3.6234 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6039 -2.3869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5415 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1126 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -4.0369 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2559 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2559 -1.5619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9724 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6019 -4.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6039 -1.5619 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5855 -5.4003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6848 -4.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8373 -4.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9724 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4985 -3.5170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3183 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6039 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1290 -5.8138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4985 -2.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2129 -3.9305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0328 -1.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8434 -5.4003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1290 -6.6388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5497 -5.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2641 -5.4126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9704 -5.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2641 -4.5876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5415 -4.4484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 3 2 1 0 0 0 0 4 2 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 1 0 0 0 7 3 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 1 0 0 0 10 4 1 0 0 0 0 4 11 1 0 0 0 0 5 12 2 0 0 0 0 5 13 1 0 0 0 0 14 7 1 0 0 0 0 7 15 1 0 0 0 0 7 37 1 6 0 0 0 8 16 1 6 0 0 0 8 17 1 0 0 0 0 14 10 1 0 0 0 0 10 18 1 1 0 0 0 19 11 1 0 0 0 0 19 13 1 0 0 0 0 14 20 1 1 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 19 25 1 6 0 0 0 19 26 1 1 0 0 0 20 27 1 0 0 0 0 24 28 1 0 0 0 0 24 29 2 0 0 0 0 25 30 2 0 0 0 0 27 31 1 0 0 0 0 27 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 M END " Potent activator of the adenylate cyclase system and the biosynthesis of cyclic AMP. From the plant COLEUS FORSKOHLII. Has antihypertensive, positive inotropic, platelet aggregation inhibitory, and smooth muscle relaxant activities; also lowers intraocular pressure and promotes release of hormones from the pituitary gland. f 0 22 5 0 0 3 8 NA 9 2 InChI=1S/C27H43NO8/c1-10-24(5)15-18(31)27(33)25(6)17(30)11-13-23(3,4)21(25)20(35-19(32)12-14-28(8)9)22(34-16(2)29)26(27,7)36-24/h10,17,20-22,30,33H,1,11-15H2,2-9H3/t17-,20-,21-,22-,24-,25-,26+,27-/m0/s1 CN(C)CCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@]2(C)O[C@](C)(CC(=O)[C@]2(O)[C@@]2(C)[C@@H](O)CCC(C)(C)[C@H]12)C=C 20 RSOZZQTUMVBTMR-XGUNBQNXSA-N 3534 C11H9I3N2O4 613.916 851 0.76 -3.76 117-96-4 95.5 1 diatrizoate 2 " -INDIGO-08151712112D 20 20 0 0 0 0 0 0 0 0999 V2000 0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 8 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 15 19 2 0 0 0 0 5 19 1 0 0 0 0 19 20 1 0 0 0 0 M END " A commonly used x-ray contrast medium. As DIATRIZOATE MEGLUMINE and as Diatrizoate sodium, it is used for gastrointestinal studies, angiography, and urography. f 6 2 3 0 3 3 3 NA 6 3 InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20) CC(=O)NC1=C(I)C(C(O)=O)=C(I)C(NC(C)=O)=C1I 11 2 YVPYQUNUQOZFHG-UHFFFAOYSA-N OFP 3340 C20H22N4O10S 510.47 566 0.9 -3.54 64544-07-6 189.06 2 cefuroxime axetil 49 cef- " -INDIGO-08151712112D 37 39 0 0 0 0 0 0 0 0999 V2000 2.3571 -3.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6427 -3.6536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6427 -4.4786 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3571 -4.8911 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0716 -4.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0716 -3.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8177 -4.4786 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8177 -3.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -2.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0716 -2.0036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6427 -2.0036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7861 -3.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5006 -3.6536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2150 -3.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9295 -3.6536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2150 -2.4161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2343 -3.0702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0073 -4.4786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8177 -5.3036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6427 -5.3036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4198 -5.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2448 -5.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0073 -5.9075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6573 -5.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6573 -4.4786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2448 -3.7641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6573 -3.0496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4778 -5.9938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6493 -6.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9348 -7.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3218 -6.6612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0716 -1.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7861 -0.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -0.7661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6427 0.4714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0716 0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 8 2 1 0 0 0 0 3 7 1 0 0 0 0 1 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 8 17 2 0 0 0 0 7 18 1 6 0 0 0 7 19 1 1 0 0 0 3 20 1 1 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 24 28 1 0 0 0 0 24 31 2 0 0 0 0 10 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 M END " f 4 8 8 0 0 6 12 NA 14 2 InChI=1S/C20H22N4O10S/c1-9(25)33-10(2)34-19(28)15-11(7-32-20(21)29)8-35-18-14(17(27)24(15)18)22-16(26)13(23-30-3)12-5-4-6-31-12/h4-6,10,14,18H,7-8H2,1-3H3,(H2,21,29)(H,22,26)/b23-13-/t10?,14-,18-/m1/s1 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(COC(N)=O)=C(N2C1=O)C(=O)OC(C)OC(C)=O)C1=CC=CO1 24 36 KEJCWVGMRLCZQQ-YJBYXUATSA-N OFP 3343 C16H17N9O5S3 511.55 538 0.32 -3.06 65085-01-0 190.81 2 cefmenoxime cef- " -INDIGO-08151712112D 35 38 0 0 0 0 0 0 0 0999 V2000 5.3054 -3.6828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8888 -3.0994 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7138 -3.0994 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7138 -2.2744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8888 -2.2744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3054 -1.6911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5003 -3.8963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2045 -3.8616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4283 -3.5119 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.1427 -3.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1427 -2.2744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4283 -1.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8572 -1.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4283 -1.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8572 -1.0369 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5190 -4.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9356 -5.0631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3158 -4.6932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1387 -4.8495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3254 -0.9600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5717 -0.6244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6579 0.1960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4649 0.3676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8774 -0.3469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4969 -1.7670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1491 -5.8599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9193 -6.1556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8761 -6.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0793 -7.1930 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6299 -6.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5173 -7.4987 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9252 -4.0526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1283 -3.8391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7138 -0.6244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1427 -0.6244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 3 7 1 1 0 0 0 2 8 1 1 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 1 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 20 24 1 0 0 0 0 15 21 1 0 0 0 0 20 25 1 0 0 0 0 17 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 26 30 2 0 0 0 0 28 31 1 0 0 0 0 19 32 1 0 0 0 0 32 33 1 0 0 0 0 14 34 2 0 0 0 0 14 35 1 0 0 0 0 M END " A cephalosporin antibiotic that is administered intravenously or intramuscularly. It is active against most common gram-positive and gram-negative microorganisms, is a potent inhibitor of Enterobacteriaceae, and is highly resistant to hydrolysis by beta-lactamases. The drug has a high rate of efficacy in many types of infection and to date no severe side effects have been noted. f 4 6 6 0 0 4 8 NA 14 3 InChI=1S/C16H17N9O5S3/c1-24-16(20-22-23-24)33-4-6-3-31-13-9(12(27)25(13)10(6)14(28)29)19-11(26)8(21-30-2)7-5-32-15(17)18-7/h5,9,13H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29)/b21-8-/t9-,13-/m1/s1 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(CSC3=NN=NN3C)=C(N2C1=O)C(O)=O)C1=CSC(N)=N1 24 HJJDBAOLQAWBMH-YCRCPZNHSA-N OFM 3344 C20H25N5O7S2 511.57 536 1.94 -4.05 65243-33-6 162.51 2 cefetamet pivoxil cef- " -INDIGO-08151712112D 35 37 0 0 0 0 0 0 0 0999 V2000 2.1393 -5.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -6.3256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 -6.3256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -5.0892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -5.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 -4.6756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 -4.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -6.3256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 -3.8506 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5978 -4.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5681 -5.0892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 -3.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7185 -5.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5978 -3.8506 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1393 -3.4392 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0164 -5.2591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 -6.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7185 -5.0892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1146 -3.4392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1474 -5.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 -7.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1474 -6.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1146 -2.6142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3143 -1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5998 -2.2007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -1.9202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5998 -1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8537 -2.3337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0532 -2.0123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3337 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5681 -1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7370 -1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4975 -0.7370 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5251 -1.7503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 -3.0257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 9 6 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 14 9 1 0 0 0 0 9 15 1 0 0 0 0 9 35 1 6 0 0 0 14 10 1 0 0 0 0 10 16 2 0 0 0 0 12 15 1 0 0 0 0 13 17 1 0 0 0 0 13 18 2 0 0 0 0 14 19 1 1 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 19 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 2 0 0 0 0 28 31 1 0 0 0 0 29 32 2 0 0 0 0 30 33 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 M END " f 3 10 7 0 0 5 10 NA 12 2 InChI=1S/C20H25N5O7S2/c1-9-6-33-16-12(23-14(26)11(24-30-5)10-7-34-19(21)22-10)15(27)25(16)13(9)17(28)31-8-32-18(29)20(2,3)4/h7,12,16H,6,8H2,1-5H3,(H2,21,22)(H,23,26)/b24-11-/t12-,16-/m1/s1 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(C)=C(N2C1=O)C(=O)OCOC(=O)C(C)(C)C)C1=CSC(N)=N1 22 DASYMCLQENWCJG-XUKDPADISA-N 3351 C22H34N4O10 514.532 2455 2.87 -2.88 98631-95-9 152.3 2 sobuzoxane " -INDIGO-08151712112D 36 37 0 0 0 0 0 0 0 0999 V2000 -3.2171 -4.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9317 -4.0382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5024 -4.0382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6464 -4.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7857 -4.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5024 -3.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3611 -4.0382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6464 -5.2751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7857 -5.2751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -4.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2171 -2.7993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7857 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0758 -4.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -3.2130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7904 -4.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5051 -4.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7904 -3.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3584 -3.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0730 -2.7993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7877 -3.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0730 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5024 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7877 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2171 -3.2130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5024 -1.9741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7877 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2171 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9317 -1.9741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6464 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3611 -1.9741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6464 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0758 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7904 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5051 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7904 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 10 14 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 M END " used in treatment of leukemia L1210 f 0 16 6 0 0 6 15 NA 14 0 InChI=1S/C22H34N4O10/c1-15(2)11-33-21(31)35-13-25-17(27)7-23(8-18(25)28)5-6-24-9-19(29)26(20(30)10-24)14-36-22(32)34-12-16(3)4/h15-16H,5-14H2,1-4H3 CC(C)COC(=O)OCN1C(=O)CN(CCN2CC(=O)N(COC(=O)OCC(C)C)C(=O)C2)CC1=O 22 OCOKWVBYZHBHLU-UHFFFAOYSA-N 3345 C15H18F2N6O7S2 496.46 1179 -0.93 -2.61 99665-00-6 169 1 flomoxef -oxef " -INDIGO-08151712112D 33 35 0 0 0 0 0 0 0 0999 V2000 -1.4371 -4.2970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1516 -3.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7226 -3.8834 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8660 -4.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1516 -3.0584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4954 -4.6757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1024 -3.8834 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7226 -3.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5825 -3.8834 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4954 -5.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1024 -3.0584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8168 -4.2970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3061 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2970 -4.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8168 -2.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5313 -3.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0114 -3.8834 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2970 -5.1220 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8168 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5313 -3.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1024 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5313 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2457 -2.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9602 -3.0584 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6746 -2.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9428 -1.8752 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3277 -3.1506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2263 -1.4617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7740 -1.8752 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0114 -2.6470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5119 -1.8752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7974 -1.4617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1024 -4.7084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 6 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 1 0 0 0 7 3 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 33 1 1 0 0 0 8 11 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 2 0 0 0 0 16 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 29 30 2 0 0 0 0 31 32 1 0 0 0 0 M END " f 1 9 5 0 2 3 11 NA 13 3 InChI=1S/C15H18F2N6O7S2/c1-29-15(18-8(25)6-31-13(16)17)11(28)23-9(10(26)27)7(4-30-12(15)23)5-32-14-19-20-21-22(14)2-3-24/h12-13,24H,2-6H2,1H3,(H,18,25)(H,26,27)/t12-,15+/m1/s1 CO[C@]1(NC(=O)CSC(F)F)[C@H]2OCC(CSC3=NN=NN3CCO)=C(N2C1=O)C(O)=O 18 UHRBTBZOWWGKMK-DOMZBBRYSA-N 3346 C32H48O5 512.731 62 7.42 -5.97 6277-14-1 80.67 2 acetoxolone -olone " -INDIGO-08151712112D 40 44 0 0 0 0 0 0 0 0999 V2000 1.5129 -5.6215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -4.8845 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7831 -4.4690 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3583 -4.4690 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0707 -5.7157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3706 -5.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -3.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4955 -4.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 -4.8845 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3583 -3.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -6.1313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4955 -3.2222 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0707 -3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2079 -4.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 -4.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 -5.7157 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0666 -4.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.2243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2079 -3.6378 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4955 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0666 -6.1313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7790 -4.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9244 -4.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9224 -3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2079 -1.9735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9039 -6.6144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0666 -6.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7790 -5.7157 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9224 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2079 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9244 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4955 -6.1272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9244 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4935 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2100 -5.7157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9244 -6.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2100 -4.8907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -5.2940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4955 -4.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 -6.5407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 6 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 9 4 1 0 0 0 0 4 10 1 0 0 0 0 4 38 1 6 0 0 0 5 11 1 0 0 0 0 12 7 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 1 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 13 1 0 0 0 0 10 18 2 0 0 0 0 16 11 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 12 39 1 1 0 0 0 19 14 1 0 0 0 0 16 21 1 0 0 0 0 16 40 1 6 0 0 0 17 22 1 0 0 0 0 19 23 1 1 0 0 0 19 24 1 0 0 0 0 25 20 1 0 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 28 21 1 0 0 0 0 28 22 1 0 0 0 0 24 29 1 0 0 0 0 25 29 1 0 0 0 0 25 30 1 1 0 0 0 25 31 1 6 0 0 0 28 32 1 1 0 0 0 30 33 1 0 0 0 0 30 34 2 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 M END " f 0 27 5 0 0 3 3 NA 5 1 InChI=1S/C32H48O5/c1-19(33)37-24-10-11-30(6)23(27(24,2)3)9-12-32(8)25(30)22(34)17-20-21-18-29(5,26(35)36)14-13-28(21,4)15-16-31(20,32)7/h17,21,23-25H,9-16,18H2,1-8H3,(H,35,36)/t21-,23-,24-,25+,28+,29-,30-,31+,32+/m0/s1 CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@](C)(CC[C@]4(C)CC[C@@]32C)C(O)=O)C1(C)C 28 FTQDJVZNPJRVPG-XWEVEMRCSA-N 3347 C26H27NO10 513.499 510 0.68 -2.59 50935-04-1 196.84 3 carubicin -rubicin " -INDIGO-08151712112D 38 42 0 0 0 0 0 0 0 0999 V2000 -1.0669 -3.2129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0669 -4.0382 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7816 -2.7993 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3543 -4.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7795 -4.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -3.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7816 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3543 -5.2853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3584 -4.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7795 -5.2853 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2109 -2.7993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4962 -1.5624 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3584 -5.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0669 -5.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3584 -3.2129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0710 -4.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4942 -5.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4942 -4.8716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9256 -3.2129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2109 -1.9740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4962 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3584 -6.5262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0710 -5.2853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7857 -4.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2088 -5.2853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4942 -6.5221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9256 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7857 -5.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7857 -3.2129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4983 -4.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7857 -6.5262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4983 -5.2853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2109 -4.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2109 -5.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2109 -3.2129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9235 -4.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9235 -5.2853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7816 -3.6245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 1 0 0 0 2 1 1 6 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 38 1 6 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 10 5 1 0 0 0 0 11 6 1 0 0 0 0 12 7 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 2 0 0 0 0 10 14 1 0 0 0 0 10 17 1 1 0 0 0 10 18 1 6 0 0 0 11 19 1 6 0 0 0 20 11 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 6 0 0 0 13 22 1 0 0 0 0 13 23 2 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 17 26 2 0 0 0 0 20 27 1 6 0 0 0 23 28 1 0 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 28 31 2 0 0 0 0 28 32 1 0 0 0 0 30 32 1 0 0 0 0 30 33 2 0 0 0 0 32 34 2 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 34 37 1 0 0 0 0 36 37 2 0 0 0 0 M END " A very toxic anthracycline-type antineoplastic related to DAUNORUBICIN, obtained from Actinomadura carminata. f 12 11 3 0 0 3 3 NA 11 6 InChI=1S/C26H27NO10/c1-9-21(30)13(27)6-16(36-9)37-15-8-26(35,10(2)28)7-12-18(15)25(34)20-19(23(12)32)22(31)11-4-3-5-14(29)17(11)24(20)33/h3-5,9,13,15-16,21,29-30,32,34-35H,6-8,27H2,1-2H3/t9-,13-,15-,16-,21+,26-/m0/s1 C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(CC2=C1C(O)=C1C(=O)C3=C(O)C=CC=C3C(=O)C1=C2O)C(C)=O 27 XREUEWVEMYWFFA-CSKJXFQVSA-N 3349 C16H15N7O5S4 513.58 3077 0.25 -3.42 82219-78-1 172.99 2 cefuzonam cef- " -INDIGO-08151712112D 33 36 0 0 0 0 0 0 0 0999 V2000 0.7554 -5.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0409 -6.3257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4698 -6.3257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7554 -5.0892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0389 -4.6757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4678 -4.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0389 -3.8507 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7861 -4.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1843 -5.0892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4678 -3.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7861 -3.8507 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7554 -3.4392 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3695 -5.2591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8987 -4.6757 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4985 -3.4392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6132 -5.0892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4985 -2.6142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8507 -5.8589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2949 -4.5836 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6981 -1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7841 -2.2007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6818 -5.8589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 -5.0892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5231 -1.9202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9837 -1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2376 -2.3337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7176 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3306 -2.0123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9520 -1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8864 -0.7370 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6469 -1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1413 -1.7503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0389 -3.0257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 7 5 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 11 7 1 0 0 0 0 7 12 1 0 0 0 0 7 33 1 6 0 0 0 11 8 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 1 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 22 23 2 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 28 31 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 M END " article gives L-105 as synonym, however L 105 is a rifamycin derivative according to Chemline f 5 5 6 0 0 4 8 NA 12 3 InChI=1S/C16H15N7O5S4/c1-28-21-9(7-5-31-16(17)19-7)12(24)20-10-13(25)23-11(15(26)27)6(4-30-14(10)23)3-29-8-2-18-22-32-8/h2,5,10,14H,3-4H2,1H3,(H2,17,19)(H,20,24)(H,26,27)/b21-9-/t10-,14-/m1/s1 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(CSC3=CN=NS3)=C(N2C1=O)C(O)=O)C1=CSC(N)=N1 24 CXHKZHZLDMQGFF-ZSDSSEDPSA-N 4881 5099 139076-62-3 octocog alfa -octocog f NA 3352 C33H30N4O2 514.629 2583 7.29 -5.17 144701-48-4 72.94 2 telmisartan 136 -sartan " -INDIGO-08151712112D 39 44 0 0 0 0 0 0 0 0999 V2000 -1.4310 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4228 -3.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -3.6235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4228 -4.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 -4.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0032 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0032 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7177 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0032 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7177 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7177 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7157 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7157 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 12 17 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 19 2 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 20 23 1 0 0 0 0 20 24 2 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 25 31 1 0 0 0 0 26 32 2 0 0 0 0 28 29 2 0 0 0 0 28 33 1 0 0 0 0 29 34 1 0 0 0 0 30 35 1 0 0 0 0 30 36 2 0 0 0 0 31 37 2 0 0 0 0 32 37 1 0 0 0 0 33 38 2 0 0 0 0 34 39 2 0 0 0 0 38 39 1 0 0 0 0 M END " A biphenyl compound and benzimidazole derivative that acts as an angiotensin II type 1 receptor antagonist. It is used in the management of HYPERTENSION. f 26 6 1 0 0 1 7 NA 6 1 InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39) CCCC1=NC2=C(C=C(C=C2C)C2=NC3=C(C=CC=C3)N2C)N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C(O)=O 33 50 RMMXLENWKUUMAY-UHFFFAOYSA-N OFP 3353 C22H22N6O5S2 514.58 553 -4.61 -4.9 84957-29-9 153.92 2 cefpirome cef- " -INDIGO-08151712112D 36 40 0 0 0 0 0 0 0 0999 V2000 1.0665 -5.9141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3521 -6.3256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7830 -6.3256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0665 -5.0891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3501 -4.6756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 -4.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3501 -3.8506 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4749 -4.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4954 -5.0891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 -3.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4749 -3.8506 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0665 -3.4392 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0563 -5.2590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4954 -6.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1873 -3.4392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2078 -6.8865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7790 -6.8865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1873 -2.6142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2078 -7.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9243 -6.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7790 -7.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3869 -1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4729 -2.2007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6388 -7.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4954 -8.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6388 -6.8865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2119 -1.9202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6725 -1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9264 -2.3337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4064 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0195 -2.0123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6408 -1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5752 -0.7370 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3357 -1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4524 -1.7503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3501 -3.0256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 7 5 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 11 7 1 0 0 0 0 7 12 1 0 0 0 0 7 36 1 6 0 0 0 11 8 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 1 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 23 2 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 21 25 2 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 24 26 1 0 0 0 0 27 29 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 30 33 1 0 0 0 0 31 34 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 M CHG 2 2 -1 14 1 M END " f 8 8 6 0 0 4 7 NA 11 2 InChI=1S/C22H22N6O5S2/c1-33-26-15(13-10-35-22(23)24-13)18(29)25-16-19(30)28-17(21(31)32)12(9-34-20(16)28)8-27-7-3-5-11-4-2-6-14(11)27/h3,5,7,10,16,20H,2,4,6,8-9H2,1H3,(H3-,23,24,25,29,31,32)/b26-15-/t16-,20-/m1/s1 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(C[N+]3=CC=CC4=C3CCC4)=C(N2C1=O)C([O-])=O)C1=CSC(N)=N1 29 DKOQGJHPHLTOJR-WHRDSVKCSA-N 3356 C25H24O12 516.455 3124 -0.2 -3.58 30964-13-7 211.28 3 cynarine " -INDIGO-08151712112D 37 39 0 0 0 0 0 0 0 0999 V2000 1.7872 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -4.4485 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5016 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3603 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -5.6870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -4.4485 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3603 -5.6870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9285 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -5.2735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3603 -6.5120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9285 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -5.6870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3574 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -5.2735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3574 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0719 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3574 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3574 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0719 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 6 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 1 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 12 7 1 0 0 0 0 13 8 1 0 0 0 0 9 14 1 0 0 0 0 12 15 1 6 0 0 0 16 12 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 1 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 6 0 0 0 18 22 1 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 20 25 2 0 0 0 0 22 26 1 0 0 0 0 22 27 2 0 0 0 0 23 27 1 0 0 0 0 24 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 2 0 0 0 0 33 35 1 0 0 0 0 33 36 2 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 M END " active principle of the artichoke; functions primarily as a cholagogue and choleretic and also as antilipemic agent f 12 6 7 0 0 3 9 NA 12 7 InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1 O[C@@H]1C[C@](C[C@@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@H]1O)(OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O 23 YDDUMTOHNYZQPO-RVXRWRFUSA-N 3357 C19H17N9O5S2 515.52 551 -4.91 -4.38 113359-04-9 184.11 2 cefozopran cef- " -INDIGO-08151712112D 36 40 0 0 0 0 0 0 0 0999 V2000 -0.1105 -5.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6039 -6.3257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -6.3257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 -5.0892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6060 -4.6757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8230 -4.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6060 -3.8507 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4310 -4.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5374 -5.0892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8230 -3.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -3.8507 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1105 -3.4392 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0144 -5.2591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2519 -4.6757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -3.4392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6828 -4.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2519 -3.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -2.6142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6828 -3.8507 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3952 -5.0892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9663 -3.4392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -2.2007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3952 -3.4392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1117 -4.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6828 -2.2007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6582 -1.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1117 -3.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3973 -2.6142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4207 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9744 -2.0123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1117 -2.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5875 -0.7370 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3214 -1.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4688 -1.7503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6060 -3.0257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 7 5 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 11 7 1 0 0 0 0 7 12 1 0 0 0 0 7 36 1 1 0 0 0 11 8 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 6 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 18 23 2 0 0 0 0 19 21 1 0 0 0 0 19 24 1 0 0 0 0 20 25 2 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 24 28 2 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 27 30 2 0 0 0 0 27 31 1 0 0 0 0 29 32 1 0 0 0 0 30 33 1 0 0 0 0 31 34 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 M CHG 2 2 -1 14 1 M END " f 8 5 6 0 0 4 7 NA 14 2 InChI=1S/C19H17N9O5S2/c1-33-24-11(14-23-19(20)35-25-14)15(29)22-12-16(30)28-13(18(31)32)9(8-34-17(12)28)7-26-5-6-27-10(26)3-2-4-21-27/h2-6,12,17H,7-8H2,1H3,(H3-,20,22,23,25,29,31,32)/b24-11-/t12-,17-/m1/s1 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(C[N+]3=C4C=CC=NN4C=C3)=C(N2C1=O)C([O-])=O)C1=NSC(N)=N1 29 QDUIJCOKQCCXQY-WHJQOFBOSA-N 971 CHBr3 252.731 405 2.37 -2.13 75-25-2 0 bromoform " -INDIGO-08151712092D 4 3 0 0 0 0 0 0 0 0999 V2000 1.2375 0.7145 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.7145 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 M END " f 0 1 0 0 3 0 0 NA 0 0 InChI=1S/CHBr3/c2-1(3)4/h1H BrC(Br)Br 0 DIKBFYAXUHHXCS-UHFFFAOYSA-N 3360 C31H48O2S2 516.84 2269 10.97 -7.09 23288-49-5 40.46 2 probucol " -INDIGO-08151712112D 35 36 0 0 0 0 0 0 0 0999 V2000 -3.2140 -4.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 -3.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -5.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9367 -4.5918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4934 -3.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4934 -2.9663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7769 -4.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2079 -2.5549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7769 -2.5549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0645 -3.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7769 -1.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0645 -2.9663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3501 -4.2049 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4914 -1.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0625 -1.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7769 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3501 -5.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3644 -5.4414 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0645 -5.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0645 -4.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0789 -5.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0789 -4.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7933 -5.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7933 -3.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5078 -5.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7933 -2.9663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5078 -4.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2222 -5.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5078 -2.5549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0768 -2.5549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7933 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2222 -3.7913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9367 -5.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2222 -6.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9367 -5.8549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 26 31 1 0 0 0 0 27 32 1 0 0 0 0 28 33 1 0 0 0 0 28 34 1 0 0 0 0 28 35 1 0 0 0 0 M END " A drug used to lower LDL and HDL cholesterol yet has little effect on serum-triglyceride or VLDL cholesterol. (From Martindale, The Extra Pharmacopoeia, 30th ed, p993). f 12 19 0 0 0 0 8 NA 2 2 InChI=1S/C31H48O2S2/c1-27(2,3)21-15-19(16-22(25(21)32)28(4,5)6)34-31(13,14)35-20-17-23(29(7,8)9)26(33)24(18-20)30(10,11)12/h15-18,32-33H,1-14H3 CC(C)(SC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C)SC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C 12 FYPMFJGVHOHGLL-UHFFFAOYSA-N OFM 3361 C23H27N5O7S 517.56 2187 1.36 -3.64 61477-96-1 156.43 2 piperacillin 77 -cillin " -INDIGO-08151712112D 37 40 0 0 0 0 0 0 0 0999 V2000 1.0236 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3091 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7380 -3.6234 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4053 -3.2119 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3091 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5630 -3.6234 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7380 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1198 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4053 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5630 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2692 -3.2119 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1546 -5.0318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8342 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1218 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3071 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9775 -4.4484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9775 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8342 -2.3869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5487 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1218 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3071 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6920 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2631 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5487 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4053 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4064 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6920 -5.6869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2631 -2.3869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9796 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2631 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6940 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9796 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6940 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4085 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5630 -2.7984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1911 -2.8265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8025 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 2 1 0 0 0 0 2 5 2 0 0 0 0 3 1 1 1 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 6 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 35 1 6 0 0 0 7 10 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 16 10 1 0 0 0 0 11 17 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 16 17 1 0 0 0 0 16 22 1 6 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 2 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 22 27 2 0 0 0 0 23 28 2 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 M END " Semisynthetic, broad-spectrum, AMPICILLIN derived ureidopenicillin antibiotic proposed for PSEUDOMONAS infections. It is also used in combination with other antibiotics. f 6 11 6 0 0 6 6 NA 12 3 InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20-/m1/s1 CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)C2=CC=CC=C2)C(=O)C1=O 29 31 IVBHGBMCVLDMKU-GXNBUGAJSA-N OFP 3362 C30H47NO4S 517.77 2371 4.72 -6.12 224452-66-8 66.84 2 retapamulin 3 -mulin " -INDIGO-08151712112D 44 48 0 0 0 0 0 0 0 0999 V2000 -2.7932 4.8159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6182 4.8159 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0307 4.1014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6182 3.3869 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7932 3.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3807 4.1014 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6182 5.6409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6182 2.5619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3961 4.8159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3961 3.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6379 4.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7974 4.6848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7974 3.5181 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0829 3.9306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3684 3.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3461 3.9306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3684 2.6931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0605 3.5181 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4689 2.9347 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8855 3.5181 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4772 2.9347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4772 2.1097 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0605 1.5264 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8855 1.5264 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4689 2.1097 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2535 1.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7384 2.5222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2535 3.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0523 2.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2980 4.2325 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5116 3.4357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8470 4.3150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7677 4.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6354 4.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0845 5.0294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5085 3.9742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6720 2.7212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8855 0.7014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6000 1.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0605 0.7014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3461 1.1139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3478 2.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0647 1.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7603 1.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 2 7 1 1 0 0 0 4 8 1 1 0 0 0 2 9 1 6 0 0 0 4 10 1 6 0 0 0 9 10 1 0 0 0 0 3 11 1 0 0 0 0 6 12 1 6 0 0 0 6 13 1 1 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 18 16 1 1 0 0 0 20 18 1 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 19 25 1 0 0 0 0 19 28 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 25 29 1 6 0 0 0 20 30 1 0 0 0 0 30 31 1 0 0 0 0 31 29 1 0 0 0 0 18 32 1 6 0 0 0 20 33 1 1 0 0 0 30 34 1 6 0 0 0 30 35 1 1 0 0 0 28 36 2 0 0 0 0 19 37 1 1 0 0 0 24 38 1 6 0 0 0 24 39 1 1 0 0 0 23 40 1 1 0 0 0 23 41 1 0 0 0 0 22 42 1 1 0 0 0 22 43 1 6 0 0 0 43 44 2 0 0 0 0 M END " f 0 26 4 0 0 2 6 NA 5 1 InChI=1S/C30H47NO4S/c1-7-28(4)16-24(35-25(33)17-36-22-14-20-8-9-21(15-22)31(20)6)29(5)18(2)10-12-30(19(3)27(28)34)13-11-23(32)26(29)30/h7,18-22,24,26-27,34H,1,8-17H2,2-6H3/t18-,19+,20-,21+,22-,24-,26+,27+,28-,29+,30+/m1/s1 C[C@@H]1CC[C@@]23CCC(=O)[C@H]2[C@]1(C)[C@@H](C[C@@](C)(C=C)[C@@H](O)[C@@H]3C)OC(=O)CS[C@H]1C[C@@H]2CC[C@H](C1)N2C 27 3 STZYTFJPGGDRJD-NHUWBDDWSA-N ONP 3363 C17H12I2O3 518.089 321 6.36 -4.57 68-90-6 50.44 2 benziodarone -arone " -INDIGO-08151712112D 22 24 0 0 0 0 0 0 0 0999 V2000 0.3562 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -4.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -0.7370 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -3.2119 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 2 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 16 21 1 0 0 0 0 19 22 1 0 0 0 0 M END " minor descriptor (75-89); on-line & INDEX MEDICUS search BENZOFURANS (68-89) & IODOBENZOATES (74) f 14 2 1 0 2 1 3 NA 3 1 InChI=1S/C17H12I2O3/c1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-11(18)17(21)12(19)8-9/h3-8,21H,2H2,1H3 CCC1=C(C(=O)C2=CC(I)=C(O)C(I)=C2)C2=C(O1)C=CC=C2 17 CZCHIEJNWPNBDE-UHFFFAOYSA-N 3364 C30H30O8 518.562 1328 5.75 -5.13 303-45-7 155.52 3 gossypol " -INDIGO-08151712112D 38 41 0 0 0 0 0 0 0 0999 V2000 -2.5856 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3021 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8711 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5856 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8732 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3000 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8732 -3.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1607 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0145 -1.9775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3000 -3.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5856 -3.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1607 -3.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4483 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0145 -3.6337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5856 -4.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1607 -4.4608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4483 -3.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2661 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3021 -4.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4504 -3.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1628 -3.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4504 -4.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1628 -2.4934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8752 -3.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2641 -4.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1628 -4.9807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8752 -4.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5876 -3.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5876 -4.9807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5876 -2.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 -3.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5876 -5.8057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 -4.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3021 -2.0820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 -3.3225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3021 -6.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8732 -6.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 -4.9787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 15 19 2 0 0 0 0 17 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 22 26 2 0 0 0 0 24 27 1 0 0 0 0 24 28 2 0 0 0 0 26 27 1 0 0 0 0 27 29 2 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 29 33 1 0 0 0 0 30 34 2 0 0 0 0 31 33 2 0 0 0 0 31 35 1 0 0 0 0 32 36 1 0 0 0 0 32 37 1 0 0 0 0 33 38 1 0 0 0 0 M END " A dimeric sesquiterpene found in cottonseed (GOSSYPIUM). The (-) isomer is active as a male contraceptive (CONTRACEPTIVE AGENTS, MALE) whereas toxic symptoms are associated with the (+) isomer. f 20 8 2 0 0 2 4 NA 8 6 InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3 CC(C)C1=C(O)C(O)=C(C=O)C2=C(O)C(=C(C)C=C12)C1=C(O)C2=C(C=O)C(O)=C(O)C(C(C)C)=C2C=C1C 24 QBKSWRVVCFFDOT-UHFFFAOYSA-N 3365 C29H39FO7 518.622 352 4.45 -5.11 5534-02-1 106.97 1 betamethasone butyrate propionate -methasone " -INDIGO-08151712112D 39 42 0 0 0 0 0 0 0 0999 V2000 0.1270 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8416 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5877 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1270 -2.7993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5563 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0088 -2.2955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5857 -3.2150 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8396 -3.2150 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2710 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7215 -2.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5857 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5857 -4.0484 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2983 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5542 -2.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8396 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9856 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2710 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4361 -2.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7215 -3.5324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2983 -4.4641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0109 -3.2150 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7003 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1508 -2.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0109 -4.0484 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2983 -5.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7255 -2.8034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8654 -2.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0109 -4.8736 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7255 -4.4641 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0109 -5.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7255 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7255 -5.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4382 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4382 -5.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1508 -4.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1508 -5.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8654 -5.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2983 -3.6388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5857 -4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 1 1 1 0 0 0 2 5 1 0 0 0 0 4 6 1 6 0 0 0 7 4 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 1 0 0 0 12 7 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 1 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 2 0 0 0 0 10 18 1 0 0 0 0 10 19 2 0 0 0 0 12 15 1 0 0 0 0 12 20 1 0 0 0 0 12 39 1 6 0 0 0 21 13 1 0 0 0 0 16 22 1 0 0 0 0 18 23 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 20 38 1 1 0 0 0 24 21 1 0 0 0 0 21 26 1 1 0 0 0 23 27 1 0 0 0 0 24 28 1 6 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 29 31 1 1 0 0 0 29 32 1 0 0 0 0 29 33 1 0 0 0 0 30 32 1 0 0 0 0 32 34 2 0 0 0 0 33 35 2 0 0 0 0 34 36 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 M END " a topical corticosteroid f 0 21 8 0 1 4 9 NA 7 1 InChI=1S/C29H39FO7/c1-6-8-25(35)37-29(23(33)16-36-24(34)7-2)17(3)13-21-20-10-9-18-14-19(31)11-12-26(18,4)28(20,30)22(32)15-27(21,29)5/h11-12,14,17,20-22,32H,6-10,13,15-16H2,1-5H3/t17-,20-,21-,22-,26-,27-,28-,29-/m0/s1 CCCC(=O)O[C@@]1([C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(=O)COC(=O)CC 26 VXOWJCTXWVWLLC-REGDIAEZSA-N OFP 3366 C25H27ClN2O8 518.95 1306 2.62 -3.87 52443-21-7 150.48 1 glucametacin -metacin " -INDIGO-08151712112D 36 39 0 0 0 0 0 0 0 0999 V2000 0.1639 -5.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6430 -5.6695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4189 -4.7133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7160 -6.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2035 -4.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0660 -4.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5229 -5.9395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4610 -6.8957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2035 -3.6334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9180 -4.8709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8910 -4.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4189 -3.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0750 -6.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0131 -7.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9180 -3.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6324 -4.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1639 -2.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8200 -7.3372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6324 -3.6334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6430 -2.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3721 -7.9503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3469 -3.2209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8980 -1.6377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1951 -3.0354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0614 -3.6334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7049 -1.4662 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9599 -0.6815 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2570 -2.0792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.7669 -0.5100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4078 -0.0684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0020 -2.8639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3189 -1.1231 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0218 0.2746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1259 -0.9516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0639 -1.9077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3808 -0.1669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 20 24 2 0 0 0 0 22 25 1 0 0 0 0 26 23 1 1 0 0 0 27 26 1 0 0 0 0 26 28 1 0 0 0 0 29 27 1 0 0 0 0 27 30 1 6 0 0 0 28 31 1 4 0 0 0 29 32 1 0 0 0 0 29 33 1 1 0 0 0 32 34 1 0 0 0 0 32 35 1 6 0 0 0 34 36 1 0 0 0 0 35 28 1 0 0 0 0 M END " indomethacin analog; structure f 14 9 2 0 1 2 6 NA 10 5 InChI=1S/C25H27ClN2O8/c1-12-16(10-20(30)27-21-23(32)22(31)19(11-29)36-25(21)34)17-9-15(35-2)7-8-18(17)28(12)24(33)13-3-5-14(26)6-4-13/h3-9,19,21-23,25,29,31-32,34H,10-11H2,1-2H3,(H,27,30)/t19-,21-,22-,23-,25?/m1/s1 COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O 23 LGAJOMLFGCSBFF-XVBLYABRSA-N 3368 C19H30N5O10P 519.448 2593 0.8 -2.86 201341-05-1 185.44 2 tenofovir disoproxil 68 -vir- " -INDIGO-08151712112D 35 36 0 0 0 0 0 0 0 0999 V2000 -1.4289 -3.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -3.2529 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1434 -3.2529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -3.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -2.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -3.6664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -2.0164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -2.3870 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -2.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0032 -3.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -1.1914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0032 -2.4279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9991 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0032 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 6 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 13 18 1 0 0 0 0 13 19 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 25 28 1 0 0 0 0 25 29 2 0 0 0 0 26 30 1 0 0 0 0 28 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 31 34 1 0 0 0 0 31 35 1 0 0 0 0 M END " Tenofovir disoproxil fumarate is the fumarate salt of the prodrug tenofovir disoproxil. Tenofovir disoproxil is absorbed and converted to the active substance tenofovir, which is a nucleoside monophosphate (nucleotide) analogue. Tenofovir is then converted to the active metabolite, tenofovir diphosphate, an obligate chain terminator, by constitutively expressed cellular enzymes. Tenofovir diphosphate has an intracellular half-life of 10 hours in activated and 50 hours in resting peripheral blood mononuclear cells (PBMCs). Tenofovir diphosphate inhibits HIV-1 reverse transcriptase and the HBV polymerase by direct binding competition with the natural deoxyribonucleotide substrate and, after incorporation into DNA, by DNA chain termination. Tenofovir diphosphate is a weak inhibitor of cellular polymerases alpha, beta, and gamma. At concentrations of up to 300 umol/l, tenofovir has also shown no effect on the synthesis of mitochondrial DNA or the production of lactic acid in in vitro assays. f 5 12 2 0 0 2 17 NA 15 1 InChI=1S/C19H30N5O10P/c1-12(2)33-18(25)28-9-31-35(27,32-10-29-19(26)34-13(3)4)11-30-14(5)6-24-8-23-15-16(20)21-7-22-17(15)24/h7-8,12-14H,6,9-11H2,1-5H3,(H2,20,21,22)/t14-/m1/s1 CC(C)OC(=O)OCOP(=O)(CO[C@H](C)CN1C=NC2=C1N=CN=C2N)OCOC(=O)OC(C)C 19 53 JFVZFKDSXNQEJW-CQSZACIVSA-N OFP 3369 C20H21N7O6S2 519.55 544 -3.06 -3.42 60925-61-3 193.63 2 ceforanide cef- " -INDIGO-08151712112D 36 39 0 0 0 0 0 0 0 0999 V2000 0.4606 -2.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2538 -1.9202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1751 -1.9202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4606 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2559 -3.5702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1730 -3.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2559 -4.3952 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0809 -3.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8875 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1730 -4.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0809 -4.3952 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4606 -4.8088 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6643 -2.9868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6040 -3.5702 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7954 -4.8088 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3185 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5098 -4.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5846 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9715 -3.6624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5098 -3.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2243 -4.8088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8701 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4157 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6532 -3.1588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2243 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8701 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9367 -3.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2243 -2.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1557 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5846 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9367 -4.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6532 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9367 -1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6511 -4.8088 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6532 -2.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2559 -5.2202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 7 5 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 11 7 1 0 0 0 0 7 12 1 0 0 0 0 7 36 1 1 0 0 0 11 8 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 6 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 22 26 1 0 0 0 0 23 24 2 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 26 30 2 0 0 0 0 27 31 1 0 0 0 0 27 32 1 0 0 0 0 28 33 2 0 0 0 0 31 34 1 0 0 0 0 32 35 2 0 0 0 0 33 35 1 0 0 0 0 M END " f 7 7 6 0 0 4 10 NA 13 4 InChI=1S/C20H21N7O6S2/c21-6-11-4-2-1-3-10(11)5-13(28)22-15-17(31)27-16(19(32)33)12(8-34-18(15)27)9-35-20-23-24-25-26(20)7-14(29)30/h1-4,15,18H,5-9,21H2,(H,22,28)(H,29,30)(H,32,33)/t15-,18-/m1/s1 NCC1=C(CC(=O)N[C@H]2[C@H]3SCC(CSC4=NN=NN4CC(O)=O)=C(N3C2=O)C(O)=O)C=CC=C1 25 SLAYUXIURFNXPG-CRAIPNDOSA-N OFM 3370 C16H21N7O7S3 519.57 540 -2.85 -2.68 84305-41-9 202.86 2 cefminox cef- " -INDIGO-08151712112D 34 36 0 0 0 0 0 0 0 0999 V2000 -0.7247 -3.8343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4391 -3.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0102 -3.4208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1536 -3.8343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4391 -2.5958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2170 -4.2130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8148 -3.4208 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0102 -2.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8680 -3.4208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2170 -5.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8148 -2.5958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5312 -3.8343 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5916 -2.0123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5825 -3.8343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5312 -2.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2457 -3.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2969 -3.4208 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5312 -1.3593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2457 -2.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0114 -3.8343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2969 -2.5958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8168 -0.9458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2457 -0.9458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9601 -2.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7258 -3.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0114 -4.6593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6746 -2.5958 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3890 -2.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6552 -1.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0421 -2.6879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1823 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4863 -1.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7258 -2.1843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8148 -4.2458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 6 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 1 0 0 0 7 3 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 34 1 1 0 0 0 8 11 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 17 14 1 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 6 0 0 0 18 22 1 0 0 0 0 18 23 2 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 20 26 2 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 30 33 1 0 0 0 0 32 33 2 0 0 0 0 M END " f 1 9 6 0 0 4 11 NA 14 4 InChI=1S/C16H21N7O7S3/c1-22-15(19-20-21-22)33-4-7-3-32-14-16(30-2,13(29)23(14)10(7)12(27)28)18-9(24)6-31-5-8(17)11(25)26/h8,14H,3-6,17H2,1-2H3,(H,18,24)(H,25,26)(H,27,28)/t8-,14-,16+/m1/s1 CO[C@]1(NC(=O)CSC[C@@H](N)C(O)=O)[C@H]2SCC(CSC3=NN=NN3C)=C(N2C1=O)C(O)=O 19 JSDXOWVAHXDYCU-VXSYNFHWSA-N 3371 C23H32Cl2NO6P 520.38 1066 3.27 -6.05 4891-15-0 96.3 1 estramustine phosphate -mustine " -INDIGO-08151712112D 36 39 0 0 0 0 0 0 0 0999 V2000 2.8546 -2.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8546 -3.1044 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8546 -3.9378 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5672 -2.6887 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1419 -2.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1419 -4.3535 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2798 -3.9378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5672 -1.8635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2798 -3.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4293 -3.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4293 -3.9378 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1419 -5.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2818 -1.4519 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.7147 -4.3535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4293 -5.6006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8702 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9965 -1.8635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6955 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7147 -5.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -3.9378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -5.6006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7106 -4.3535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7106 -5.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -5.5965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1399 -5.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8546 -5.5965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1399 -4.3597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5692 -5.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8546 -6.4217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2839 -5.5965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5692 -6.8354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9986 -5.1849 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.2839 -6.4217 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1419 -3.5283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4293 -4.7631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8546 -4.7631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 36 1 6 0 0 0 4 8 1 1 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 34 1 1 0 0 0 7 9 1 0 0 0 0 8 13 1 0 0 0 0 11 10 1 0 0 0 0 11 14 1 0 0 0 0 11 35 1 6 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 19 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 M END " f 6 16 1 0 2 1 8 NA 7 2 InChI=1S/C23H32Cl2NO6P/c1-23-9-8-18-17-5-3-16(31-22(27)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)32-33(28,29)30/h3,5,14,18-21H,2,4,6-13H2,1H3,(H2,28,29,30)/t18-,19-,20+,21+,23+/m1/s1 C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(OC(=O)N(CCCl)CCCl)=C4)[C@@H]1CC[C@@H]2OP(O)(O)=O 25 ADFOJJHRTBFFOF-RBRWEJTLSA-N OFP 5616 C27H32FN9O2 533.612 5412 3.23 -4.72 2097132-94-8 135.53 2 pralsetinib -tinib " -INDIGO-07192114522D 39 43 0 0 1 0 0 0 0 0999 V2000 3.9266 -6.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9266 -7.7359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5940 -8.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3391 -9.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5141 -9.0055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2592 -8.2208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8240 -9.6729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4885 -10.4266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9734 -11.0940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6378 -11.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8173 -11.9339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3324 -11.2665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6680 -10.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5119 -11.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1227 -12.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9432 -12.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4281 -13.0963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0926 -13.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2721 -13.9362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7872 -13.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8341 -14.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5181 -13.7503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8916 -15.0347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6332 -15.3963 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3171 -14.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6907 -16.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4322 -16.5810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4898 -17.4040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8058 -17.8653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0643 -17.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0067 -16.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8633 -18.6883 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5630 -19.1255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3634 -19.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5404 -19.9835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2314 -19.2186 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8937 -20.5579 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2074 -14.6670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5573 -15.1749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 2 6 4 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 12 14 1 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 15 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 1 0 0 0 24 26 1 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 26 31 4 0 0 0 0 29 32 1 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 32 36 4 0 0 0 0 34 37 1 0 0 0 0 18 38 1 0 0 0 0 38 39 1 0 0 0 0 M STY 1 1 DAT M SLB 1 1 1 M SAL 1 1 6 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DA ALL 1 1 M SED 1 IMPL_H1 M END " Pralsetinib is a kinase inhibitor of wild-type RET and oncogenic RET fusions (CCDC6-RET) and mutations (RET V804L, RET V804M and RET M918T) with half maximal inhibitory concentrations (IC50s) less than 0.5 nM. In purified enzyme assays, pralsetinib inhibited DDR1, TRKC, FLT3, JAK1-2, TRKA, VEGFR2, PDGFRb, and FGFR1 at higher concentrations that were still clinically achievable at Cmax. In cellular assays, pralsetinib inhibited RET at approximately 14-, 40-, and 12-fold lower concentrations than VEGFR2, FGFR2, and JAK2, respectively. f 15 11 1 0 1 1 8 NA 11 3 InChI=1S/C27H32FN9O2/c1-16-11-22(33-23-12-17(2)35-36-23)34-25(31-16)19-7-9-27(39-4,10-8-19)26(38)32-18(3)20-5-6-24(29-13-20)37-15-21(28)14-30-37/h5-6,11-15,18-19H,7-10H2,1-4H3,(H,32,38)(H2,31,33,34,35,36)/t18-,19?,27?/m0/s1 CC1=CC(=NN1)NC2=NC(=NC(=C2)C)C3CCC(CC3)(C(=O)N[C@@H](C)C4=CN=C(C=C4)N5C=C(C=N5)F)OC 29 GBLBJPZSROAGMF-SIYOEGHHSA-N ONP 3372 C20H20N6O9S 520.47 1851 -0.47 -2.84 64952-97-2 206.3 2 latamoxef -oxef " -INDIGO-08151712112D 37 40 0 0 0 0 0 0 0 0999 V2000 -1.0809 -3.8343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7953 -3.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3664 -3.4208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5098 -3.8343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7953 -2.5958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1392 -4.2130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4586 -3.4208 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3664 -2.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5098 -4.6593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2242 -3.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1392 -5.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4586 -2.5958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1751 -3.8343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9499 -2.0123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2242 -5.0707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7953 -5.0707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2242 -2.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9387 -3.8343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1751 -2.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8875 -3.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9387 -2.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6531 -3.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1751 -1.3593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8875 -2.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6531 -2.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4606 -0.9458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8895 -0.9458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6019 -2.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3676 -2.1843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3163 -2.5958 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0308 -2.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2990 -1.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6859 -2.6879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8240 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1301 -1.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3676 -2.1843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4586 -4.2457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 6 0 0 0 4 2 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 1 0 0 0 7 3 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 37 1 1 0 0 0 8 12 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 9 16 2 0 0 0 0 10 17 2 0 0 0 0 10 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 19 23 1 0 0 0 0 19 24 2 0 0 0 0 20 24 1 0 0 0 0 21 25 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 23 27 2 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 33 36 1 0 0 0 0 35 36 2 0 0 0 0 M END " Broad- spectrum beta-lactam antibiotic similar in structure to the CEPHALOSPORINS except for the substitution of an oxaazabicyclo moiety for the thiaazabicyclo moiety of certain CEPHALOSPORINS. It has been proposed especially for the meningitides because it passes the blood-brain barrier and for anaerobic infections. f 7 7 6 0 0 4 9 NA 15 4 InChI=1S/C20H20N6O9S/c1-25-19(22-23-24-25)36-8-10-7-35-18-20(34-2,17(33)26(18)13(10)16(31)32)21-14(28)12(15(29)30)9-3-5-11(27)6-4-9/h3-6,12,18,27H,7-8H2,1-2H3,(H,21,28)(H,29,30)(H,31,32)/t12?,18-,20+/m1/s1 CO[C@]1(NC(=O)C(C(O)=O)C2=CC=C(O)C=C2)[C@H]2OCC(CSC3=NN=NN3C)=C(N2C1=O)C(O)=O 25 JWCSIUVGFCSJCK-CAVRMKNVSA-N OFM 3375 C9F21N 521.072 2101 11.27 -5.04 338-83-0 3.24 2 perfluamine perflu- " -INDIGO-08151712112D 31 30 0 0 0 0 0 0 0 0999 V2000 -0.3544 -3.2570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3605 -2.8453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0693 -2.8453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3544 -4.7565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0754 -3.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7743 -2.1304 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0512 -2.1304 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0693 -1.8518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8948 -2.8453 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4810 -3.5602 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0693 -5.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0594 -5.4714 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4711 -4.7565 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7903 -2.8453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4892 -3.9719 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6637 -3.9719 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3462 -1.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4810 -1.1369 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8948 -1.8518 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7822 -4.7565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4933 -5.8770 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6678 -5.8914 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5053 -3.2570 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2041 -2.1304 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3786 -2.1304 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3605 -1.8764 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0655 -0.7374 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7579 -0.7374 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5053 -5.1559 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1959 -4.0416 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3704 -4.0416 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 17 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 20 29 1 0 0 0 0 20 30 1 0 0 0 0 20 31 1 0 0 0 0 M END " f 0 9 0 0 21 0 9 NA 1 0 InChI=1S/C9F21N/c10-1(11,4(16,17)18)7(25,26)31(8(27,28)2(12,13)5(19,20)21)9(29,30)3(14,15)6(22,23)24 FC(F)(F)C(F)(F)C(F)(F)N(C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F 0 JAJLKEVKNDUJBG-UHFFFAOYSA-N 3377 C25H23N5O6S 521.55 227 4.23 -3.89 63469-19-2 161.82 2 apalcillin -cillin " -INDIGO-08151712112D 38 42 0 0 0 0 0 0 0 0999 V2000 1.3777 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6633 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0922 -3.2120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0512 -3.6234 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6633 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9172 -3.2120 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0922 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7656 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0512 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9172 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3318 -3.2120 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5087 -1.8035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4801 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7677 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6612 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6234 -1.9734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3318 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4801 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1945 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7677 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6612 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6234 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9090 -3.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1945 -2.3788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0512 -6.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3379 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9090 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9090 -4.4525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6214 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9090 -1.9632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6214 -2.3788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3338 -3.6275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3338 -1.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0462 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0462 -2.3788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9172 -4.0370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7443 -1.6725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1287 -2.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 2 1 0 0 0 0 2 5 2 0 0 0 0 3 1 1 6 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 1 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 36 1 1 0 0 0 7 10 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 16 10 1 0 0 0 0 11 17 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 16 17 1 0 0 0 0 16 22 1 1 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 25 2 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 22 27 2 0 0 0 0 23 28 1 0 0 0 0 23 29 1 0 0 0 0 24 30 2 0 0 0 0 29 31 1 0 0 0 0 29 32 2 0 0 0 0 30 31 1 0 0 0 0 31 33 2 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 34 35 2 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 M END " f 14 7 4 0 0 4 6 NA 11 4 InChI=1S/C25H23N5O6S/c1-25(2)19(24(35)36)30-22(34)17(23(30)37-25)29-21(33)15(12-7-4-3-5-8-12)28-20(32)13-11-27-14-9-6-10-26-16(14)18(13)31/h3-11,15,17,19,23H,1-2H3,(H,27,31)(H,28,32)(H,29,33)(H,35,36)/t15-,17-,19+,23-/m1/s1 CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)C3=C(O)C4=NC=CC=C4N=C3)C3=CC=CC=C3)C(=O)N2[C@H]1C(O)=O 31 XMQVYNAURODYCQ-SLFBBCNNSA-N 3378 C19H22N8O6S2 522.56 545 -9.67 -3.41 122841-10-5 205.1 2 cefoselis cef- " -INDIGO-08151712112D 36 39 0 0 0 0 0 0 0 0999 V2000 0.7206 -5.9141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0061 -6.3256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4350 -6.3256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7206 -5.0892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0061 -4.6756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4350 -4.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0061 -3.8506 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8189 -4.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1495 -5.0892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4350 -3.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8189 -3.8506 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7206 -3.4392 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4023 -5.2591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8639 -4.6756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5333 -3.4392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5170 -5.1813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1301 -3.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5333 -2.6142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5170 -6.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2007 -4.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9612 -3.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7329 -1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8189 -2.2007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8025 -6.4177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9847 -4.9315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5579 -1.9202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0185 -1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0881 -6.0063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2724 -2.3337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3654 -2.0123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7503 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9868 -1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6817 -1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9192 -0.7370 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1085 -1.7503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0061 -3.0257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 7 5 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 11 7 1 0 0 0 0 7 12 1 0 0 0 0 7 36 1 6 0 0 0 11 8 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 1 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 23 2 0 0 0 0 19 24 1 0 0 0 0 20 21 2 0 0 0 0 20 25 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 24 28 1 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 27 31 2 0 0 0 0 29 32 1 0 0 0 0 30 33 2 0 0 0 0 31 34 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 M CHG 2 2 -1 14 1 M END " f 6 7 6 0 0 4 9 NA 14 4 InChI=1S/C19H22N8O6S2/c1-33-24-12(10-8-35-19(21)22-10)15(29)23-13-16(30)27-14(18(31)32)9(7-34-17(13)27)6-25-3-2-11(20)26(25)4-5-28/h2-3,8,13,17,20,28H,4-7H2,1H3,(H4,21,22,23,29,31,32)/b24-12-/t13-,17-/m1/s1 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(C[N+]3=CC=C(N)N3CCO)=C(N2C1=O)C([O-])=O)C1=CSC(N)=N1 24 BHXLLRXDAYEMPP-SBGRAJFYSA-N 3379 C28H27ClF5NO 523.97 2080 7.11 -5.85 26864-56-2 23.47 2 penfluridol " -INDIGO-08151712112D 36 39 0 0 0 0 0 0 0 0999 V2000 1.4289 -3.1014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.7515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -3.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 -3.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -5.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 -2.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -3.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.7515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 -1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -1.0379 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2714 -0.7370 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6849 -1.4514 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.2764 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.9879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -6.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -7.2265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -7.6380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -7.6380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -8.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.2265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -8.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -7.2265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -8.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -7.6380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -8.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -7.6380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -8.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -8.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -8.8764 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -8.8764 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 26 30 2 0 0 0 0 27 31 1 0 0 0 0 28 32 2 0 0 0 0 29 33 2 0 0 0 0 30 33 1 0 0 0 0 31 34 2 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 M END " One of the long-acting ANTIPSYCHOTIC AGENTS used for maintenance or long-term therapy of SCHIZOPHRENIA and other PSYCHOTIC DISORDERS. f 18 10 0 0 6 0 8 NA 2 1 InChI=1S/C28H27ClF5NO/c29-26-12-7-21(18-25(26)28(32,33)34)27(36)13-16-35(17-14-27)15-1-2-24(19-3-8-22(30)9-4-19)20-5-10-23(31)11-6-20/h3-12,18,24,36H,1-2,13-17H2 OC1(CCN(CCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CC1)C1=CC(=C(Cl)C=C1)C(F)(F)F 22 MDLAAYDRRZXJIF-UHFFFAOYSA-N 3380 C27H38F6O3 524.588 1127 6.96 -5.43 83805-11-2 60.69 2 falecalcitriol " -INDIGO-08151712112D 39 41 0 0 0 0 0 0 0 0999 V2000 -0.2728 -0.1261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9873 0.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9873 1.1114 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2728 1.5239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4416 1.1114 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4416 0.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1561 -0.1261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2728 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9873 -1.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9873 -2.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9873 -3.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2728 -3.4261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2728 -2.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7018 -2.6011 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7018 -3.4261 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4864 -2.3462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9713 -3.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4864 -3.6811 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7880 -1.7806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7880 -4.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7413 -4.4657 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1893 -5.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5483 -4.6372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8032 -5.4218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6102 -5.5934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8652 -6.3780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0805 -6.6329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1201 -7.1626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6498 -6.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1561 1.5239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7018 1.5239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9244 -4.5805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3012 -3.8101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4344 -5.8681 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.3948 -5.3384 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.9047 -6.9077 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2959 -6.8879 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.8256 -5.8483 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3355 -7.4175 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 6 7 2 0 0 0 0 1 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 13 10 1 0 0 0 0 10 14 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 14 19 1 6 0 0 0 15 20 1 1 0 0 0 18 21 1 0 0 0 0 21 22 1 6 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 5 30 1 6 0 0 0 3 31 1 1 0 0 0 21 32 1 1 0 0 0 18 33 1 6 0 0 0 34 29 1 0 0 0 0 29 35 1 0 0 0 0 29 36 1 0 0 0 0 37 27 1 0 0 0 0 27 38 1 0 0 0 0 27 39 1 0 0 0 0 M END " f 0 21 6 0 6 0 8 NA 3 3 InChI=1S/C27H38F6O3/c1-16(6-4-13-25(36,26(28,29)30)27(31,32)33)21-10-11-22-18(7-5-12-24(21,22)3)8-9-19-14-20(34)15-23(35)17(19)2/h8-9,16,20-23,34-36H,2,4-7,10-15H2,1,3H3/b18-8+,19-9+/t16-,20-,21-,22+,23+,24-/m1/s1 C[C@H](CCCC(O)(C(F)(F)F)C(F)(F)F)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1/C[C@@H](O)C[C@H](O)C1=C 16 XPYGGHVSFMUHLH-WSRTYSJNSA-N 3381 C18H23N9O4S3 525.62 548 -3.37 -2.61 61622-34-2 172.46 2 cefotiam cef- " -INDIGO-08151712112D 35 38 0 0 0 0 0 0 0 0999 V2000 0.8045 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0901 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5190 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8045 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0901 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5190 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0901 -1.5620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7349 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2335 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5190 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7349 -1.5620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8045 -1.1485 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3184 -2.9684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9479 -2.3870 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4514 -1.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6624 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1659 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8998 -3.5703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3441 -2.2928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1659 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8804 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1915 -3.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7310 -3.5703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9992 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8804 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1915 -4.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5334 -2.2928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1465 -3.5703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4771 -5.2325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2172 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9776 -3.5703 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7626 -4.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4771 -6.0576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0012 -2.5426 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0901 -0.7370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 7 5 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 11 7 1 0 0 0 0 7 12 1 0 0 0 0 7 35 1 6 0 0 0 11 8 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 1 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 22 26 1 0 0 0 0 23 24 2 0 0 0 0 25 27 1 0 0 0 0 25 28 2 0 0 0 0 26 29 1 0 0 0 0 27 30 2 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 29 33 1 0 0 0 0 30 31 1 0 0 0 0 30 34 1 0 0 0 0 M END " One of the CEPHALOSPORINS that has a broad spectrum of activity against both gram-positive and gram-negative microorganisms. f 4 9 5 0 0 3 10 NA 13 3 InChI=1S/C18H23N9O4S3/c1-25(2)3-4-26-18(22-23-24-26)34-7-9-6-32-15-12(14(29)27(15)13(9)16(30)31)21-11(28)5-10-8-33-17(19)20-10/h8,12,15H,3-7H2,1-2H3,(H2,19,20)(H,21,28)(H,30,31)/t12-,15-/m1/s1 CN(C)CCN1N=NN=C1SCC1=C(N2[C@H](SC1)[C@H](NC(=O)CC1=CSC(N)=N1)C2=O)C(O)=O 23 QYQDKDWGWDOFFU-IUODEOHRSA-N OFM 3382 C27H43NO9 525.639 2319 -2.84 -1.53 76-45-9 174.31 2 protoverine " -INDIGO-08151712112D 43 49 0 0 0 0 0 0 0 0999 V2000 1.3675 -1.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0819 -1.9837 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3695 -2.4013 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7943 -2.4013 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0819 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3695 -3.2324 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0553 -2.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5067 -2.7862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5067 -1.9837 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7943 -3.2324 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7943 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6571 -3.6480 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0819 -3.6480 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0553 -3.2324 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3317 -1.9837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5067 -1.1525 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5088 -3.6439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6571 -2.8230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6571 -4.4791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0819 -4.4730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7677 -3.6480 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2232 -0.7411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3716 -4.8906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 -4.8947 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7677 -4.4791 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4801 -3.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 -5.7197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4801 -4.8947 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1945 -3.6480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4801 -5.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8813 -5.6153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1945 -4.4791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9069 -3.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9069 -4.8947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6193 -3.6480 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6193 -4.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3338 -3.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3695 -4.0574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7943 -1.5763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 -4.0574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7677 -2.8230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7677 -5.3041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6060 -5.1936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 1 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 10 4 1 0 0 0 0 4 39 1 6 0 0 0 5 11 1 0 0 0 0 12 6 1 0 0 0 0 6 13 1 0 0 0 0 6 38 1 6 0 0 0 14 7 1 0 0 0 0 9 8 1 0 0 0 0 9 15 1 6 0 0 0 9 16 1 0 0 0 0 13 10 1 0 0 0 0 10 17 1 1 0 0 0 16 11 1 0 0 0 0 14 12 1 0 0 0 0 12 18 1 1 0 0 0 19 12 1 0 0 0 0 13 20 1 1 0 0 0 21 14 1 0 0 0 0 14 40 1 1 0 0 0 16 22 1 6 0 0 0 19 23 1 1 0 0 0 24 19 1 0 0 0 0 25 21 1 0 0 0 0 21 26 1 0 0 0 0 21 41 1 6 0 0 0 25 24 1 0 0 0 0 24 27 1 6 0 0 0 28 25 1 0 0 0 0 25 42 1 1 0 0 0 26 29 1 0 0 0 0 28 30 1 1 0 0 0 28 31 1 6 0 0 0 28 32 1 0 0 0 0 32 29 1 0 0 0 0 29 33 1 0 0 0 0 32 34 1 0 0 0 0 32 43 1 1 0 0 0 35 33 1 0 0 0 0 34 36 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 6 0 0 0 M END " f 0 27 0 0 0 0 0 NA 10 8 InChI=1S/C27H43NO9/c1-11-4-5-14-24(3,34)16-12(10-28(14)9-11)13-8-25-21(26(13,35)22(33)17(16)30)19(32)18(31)20-23(25,2)7-6-15(29)27(20,36)37-25/h11-22,29-36H,4-10H2,1-3H3/t11-,12-,13-,14-,15-,16+,17+,18-,19+,20-,21+,22-,23-,24+,25+,26-,27+/m0/s1 C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@@]45O[C@@]6(O)[C@@H]([C@@H](O)[C@@H](O)[C@H]4[C@]3(O)[C@@H](O)[C@H](O)[C@@H]1[C@]2(C)O)[C@]5(C)CC[C@@H]6O 31 CKJAABZFXLMMCS-MKKPLVDTSA-N 3383 C27H29NO10 527.526 2212 3.33 -4.23 54110-25-7 120.87 2 pirozadil -dil " -INDIGO-08151712112D 38 40 0 0 0 0 0 0 0 0999 V2000 4.6450 -5.6870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3594 -6.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -6.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -6.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -7.3370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -7.3370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -4.8620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -6.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3594 -6.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -6.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9285 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -7.3370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -6.9234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -8.1620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -7.3370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -6.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -6.0984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -7.3370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -6.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -6.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6429 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3594 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6429 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3594 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 2 0 0 0 0 30 32 1 0 0 0 0 30 33 2 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 32 35 1 0 0 0 0 33 36 1 0 0 0 0 34 37 1 0 0 0 0 36 38 1 0 0 0 0 M END " f 17 8 2 0 0 2 14 NA 11 0 InChI=1S/C27H29NO10/c1-31-20-10-16(11-21(32-2)24(20)35-5)26(29)37-14-18-8-7-9-19(28-18)15-38-27(30)17-12-22(33-3)25(36-6)23(13-17)34-4/h7-13H,14-15H2,1-6H3 COC1=CC(=CC(OC)=C1OC)C(=O)OCC1=CC=CC(COC(=O)C2=CC(OC)=C(OC)C(OC)=C2)=N1 22 DIIBXMIIOQXTHW-UHFFFAOYSA-N 3384 C27H29NO10 527.526 786 0.78 -2.93 20830-81-3 185.84 2 daunorubicin 6 -rubicin " -INDIGO-08151712112D 39 43 0 0 0 0 0 0 0 0999 V2000 -0.3584 -6.5261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -5.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -5.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -5.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -4.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -5.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -4.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -5.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -4.0381 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3584 -4.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7795 -5.2852 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7856 -4.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -6.5261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -5.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -3.2129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7795 -4.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -3.2129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4941 -5.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7795 -6.1104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -3.2129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -4.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 -5.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -2.7992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2088 -5.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4941 -6.5220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 -4.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9234 -5.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -3.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 -3.2129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9234 -4.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2108 -2.7992 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4962 -1.5624 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9255 -2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9255 -3.2129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2108 -1.9740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4962 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9255 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -2.3877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 9 5 1 0 0 0 0 5 10 2 0 0 0 0 11 6 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 1 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 6 0 0 0 11 19 1 1 0 0 0 12 20 2 0 0 0 0 12 21 1 0 0 0 0 14 21 1 0 0 0 0 14 22 2 0 0 0 0 23 15 1 6 0 0 0 18 24 1 0 0 0 0 18 25 2 0 0 0 0 21 26 2 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 23 29 1 0 0 0 0 23 39 1 1 0 0 0 26 30 1 0 0 0 0 26 31 1 0 0 0 0 27 31 2 0 0 0 0 32 28 1 0 0 0 0 33 29 1 0 0 0 0 30 34 1 0 0 0 0 32 35 1 1 0 0 0 36 32 1 0 0 0 0 36 33 1 0 0 0 0 33 37 1 1 0 0 0 36 38 1 1 0 0 0 M END " A very toxic anthracycline aminoglycoside antineoplastic isolated from Streptomyces peucetius and others, used in treatment of LEUKEMIA and other NEOPLASMS. f 12 12 3 0 0 3 4 NA 11 5 InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10-,14-,16-,17-,22+,27-/m0/s1 COC1=C2C(=O)C3=C(C(O)=C4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)C4=C3O)C(C)=O)C(=O)C2=CC=C1 27 4 STQGQHZAVUOBTE-VGBVRHCVSA-N OFP 3385 C23H28GdN3O11 679.74 3259 135326-11-3 gadoxetic acid gado- DTPA covalently linked to the lipoohilic ethoxybenzyl moiety; a contrast agent in MR imaging of hepatobiliary system f NA 3386 C27H33N3O8 527.574 2399 0.05 -2.47 751-97-3 170.87 3 rolitetracycline -cycline " -INDIGO-08151712112D 38 42 0 0 1 0 0 0 0 0999 V2000 2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1031 -4.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3285 -4.8534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5724 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 0.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 0.8570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 0.8570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 0.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 2 1 6 0 0 0 4 5 1 0 0 0 0 5 6 1 1 0 0 0 6 7 1 0 0 0 0 7 8 1 1 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 11 17 1 0 0 0 0 17 18 1 0 0 0 0 7 18 1 0 0 0 0 18 19 1 6 0 0 0 18 20 1 1 0 0 0 8 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 5 23 1 0 0 0 0 23 24 1 6 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 32 36 1 0 0 0 0 27 37 2 0 0 0 0 4 37 1 0 0 0 0 37 38 1 0 0 0 0 M END " A pyrrolidinylmethyl TETRACYCLINE. f 6 14 7 0 0 3 4 NA 11 6 InChI=1S/C27H33N3O8/c1-26(37)13-7-6-8-16(31)17(13)21(32)18-14(26)11-15-20(29(2)3)22(33)19(24(35)27(15,38)23(18)34)25(36)28-12-30-9-4-5-10-30/h6-8,14-15,20,31,33-34,37-38H,4-5,9-12H2,1-3H3,(H,28,36)/t14-,15-,20-,26+,27-/m0/s1 CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)[C@]2(O)C(=O)C(C(=O)NCN2CCCC2)=C1O)C(=O)C1=C(O)C=CC=C1[C@@]3(C)O 29 HMEYVGGHISAPJR-IAHYZSEUSA-N 3623 C37H67NO13 733.937 1048 1.63 -3.2 114-07-8 193.91 2 erythromycin 99 -mycin " -INDIGO-08151712112D 53 55 0 0 0 0 0 0 0 0999 V2000 1.4199 -5.5874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3376 -4.9716 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1339 -5.1762 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6363 -5.5403 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3376 -3.8361 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8459 -5.5874 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1339 -4.3516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3237 -5.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6363 -6.6778 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0516 -3.4228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0516 -4.2473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6363 -3.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8459 -6.4119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5619 -5.1762 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8459 -3.9384 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0859 -7.0768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6122 -7.2466 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6363 -2.1298 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2759 -5.5874 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5619 -4.3516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8459 -3.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0859 -7.9013 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6122 -8.0711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5860 -6.6778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0778 -1.7165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6122 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9900 -5.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2759 -6.4119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6281 -8.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7979 -8.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3000 -7.0891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5860 -5.5403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6122 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5860 -2.1298 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6281 -9.1370 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8000 -9.1370 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5619 -4.9716 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3000 -1.7165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5860 -3.2653 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3339 -9.5626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3421 -8.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0859 -9.5503 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5119 -9.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2759 -5.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5619 -3.8361 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8720 -3.6785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3339 -10.3871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0859 -10.3749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9900 -4.9716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2759 -3.4228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5619 -3.0116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7979 -7.4880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4199 -4.7629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 6 0 0 0 2 1 1 6 0 0 0 4 2 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 53 1 1 0 0 0 4 8 1 6 0 0 0 9 4 1 0 0 0 0 5 10 1 6 0 0 0 5 11 1 1 0 0 0 5 12 1 0 0 0 0 6 13 1 1 0 0 0 14 6 1 0 0 0 0 15 7 1 0 0 0 0 9 16 1 6 0 0 0 17 9 1 0 0 0 0 18 12 1 0 0 0 0 14 19 1 6 0 0 0 14 20 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 6 0 0 0 22 16 1 6 0 0 0 17 23 1 1 0 0 0 17 24 1 0 0 0 0 18 25 1 6 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 19 28 1 0 0 0 0 22 29 1 0 0 0 0 22 30 1 0 0 0 0 22 52 1 1 0 0 0 24 31 2 0 0 0 0 24 32 1 0 0 0 0 26 33 2 0 0 0 0 34 26 1 0 0 0 0 35 29 1 0 0 0 0 36 30 1 0 0 0 0 37 32 1 0 0 0 0 34 38 1 1 0 0 0 39 34 1 0 0 0 0 35 40 1 6 0 0 0 35 41 1 1 0 0 0 42 35 1 0 0 0 0 42 36 1 0 0 0 0 36 43 1 1 0 0 0 37 44 1 6 0 0 0 45 37 1 0 0 0 0 45 39 1 0 0 0 0 39 46 1 1 0 0 0 40 47 1 0 0 0 0 42 48 1 6 0 0 0 44 49 1 0 0 0 0 45 50 1 6 0 0 0 45 51 1 1 0 0 0 M END " A bacteriostatic antibiotic macrolide produced by Streptomyces erythreus. Erythromycin A is considered its major active component. In sensitive organisms, it inhibits protein synthesis by binding to 50S ribosomal subunits. This binding process inhibits peptidyl transferase activity and interferes with translocation of amino acids during translation and assembly of proteins. f 0 35 2 0 0 2 7 NA 14 5 InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O 15 83 ULGZDMOVFRHVEP-RWJQBGPGSA-N OFP 3388 C27H33N3O6S 527.64 1302 5.06 -5.38 33342-05-1 121.88 2 gliquidone gli- " -INDIGO-08151712112D 37 40 0 0 0 0 0 0 0 0999 V2000 -2.5021 -1.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2141 -1.8638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7902 -1.8638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2141 -2.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9261 -1.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0762 -1.4526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7902 -2.6945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5021 -3.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9261 -3.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6401 -1.8638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0762 -3.1077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5021 -3.9363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6401 -2.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3621 -2.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3542 -3.1077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3519 -3.1077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0682 -2.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3519 -3.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -2.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -4.3435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7799 -3.1077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7799 -3.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4940 -4.3435 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2080 -3.9323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9072 -5.0595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0827 -5.0595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9220 -4.3435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9220 -5.1680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6360 -3.9323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6360 -5.5812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6360 -6.4057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3521 -5.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3521 -6.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0661 -5.5812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0661 -6.4057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9188 -0.8651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0855 -0.8651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 13 2 0 0 0 0 11 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 23 26 2 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 34 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 M END " f 12 12 3 0 0 3 6 NA 9 2 InChI=1S/C27H33N3O6S/c1-27(2)23-14-11-20(36-3)17-22(23)24(31)30(25(27)32)16-15-18-9-12-21(13-10-18)37(34,35)29-26(33)28-19-7-5-4-6-8-19/h9-14,17,19H,4-8,15-16H2,1-3H3,(H2,28,29,33) COC1=CC=C2C(=C1)C(=O)N(CCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1)C(=O)C2(C)C 29 LLJFMFZYVVLQKT-UHFFFAOYSA-N 3389 C27H30F6N2O2 528.539 973 4.94 -5.77 164656-23-9 58.2 1 dutasteride 40 -steride " -INDIGO-08151712112D 41 45 0 0 0 0 0 0 0 0999 V2000 0.2887 -3.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2887 -3.9325 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2887 -4.7637 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0011 -3.5170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4258 -3.5170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4258 -5.1793 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7135 -4.7637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0011 -2.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7135 -3.9325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1382 -3.9325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1382 -4.7637 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4258 -6.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7155 -2.2785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2866 -2.2785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8506 -5.1793 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1382 -6.4280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4279 -2.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8506 -4.3543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8506 -6.0125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5630 -4.7637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1362 -2.2682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4443 -3.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5630 -6.4280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2754 -5.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1362 -1.4432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8589 -2.6695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1649 -3.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2754 -6.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8507 -1.0297 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7104 -0.7370 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3112 -1.4432 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8711 -3.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1649 -4.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9899 -6.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4566 -5.1670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5784 -5.4577 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9899 -4.7432 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4258 -4.3543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1382 -5.5887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2887 -5.5887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8506 -6.8374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 40 1 6 0 0 0 4 8 1 1 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 38 1 1 0 0 0 7 9 1 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 11 10 1 0 0 0 0 15 11 1 0 0 0 0 11 39 1 6 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 15 18 1 1 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 19 16 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 19 23 1 0 0 0 0 19 41 1 6 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 22 27 2 0 0 0 0 23 28 1 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 25 30 1 0 0 0 0 25 31 1 0 0 0 0 26 32 2 0 0 0 0 27 32 1 0 0 0 0 27 33 1 0 0 0 0 28 34 2 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 33 37 1 0 0 0 0 M END " A 5-ALPHA-REDUCTASE INHIBITOR that is reported to inhibit both type-1 and type2 isoforms of the enzyme and is used to treat BENIGN PROSTATIC HYPERPLASIA. f 6 17 4 0 6 2 4 NA 4 2 InChI=1S/C27H30F6N2O2/c1-24-11-9-17-15(4-8-21-25(17,2)12-10-22(36)35-21)16(24)6-7-19(24)23(37)34-20-13-14(26(28,29)30)3-5-18(20)27(31,32)33/h3,5,10,12-13,15-17,19,21H,4,6-9,11H2,1-2H3,(H,34,37)(H,35,36)/t15-,16-,17-,19+,21+,24-,25+/m0/s1 C[C@]12CC[C@H]3[C@@H](CC[C@H]4NC(=O)C=C[C@]34C)[C@@H]1CC[C@@H]2C(=O)NC1=C(C=CC(=C1)C(F)(F)F)C(F)(F)F 29 40 JWJOTENAMICLJG-QWBYCMEYSA-N OFP 3390 C29H33FO8 528.573 825 3.68 -4.16 83880-70-0 120.11 1 dexamethasone acefurate " -INDIGO-08151712112D 40 44 0 0 0 0 0 0 0 0999 V2000 2.1892 -3.2019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1892 -2.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7488 -4.0326 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4751 -1.9641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9032 -1.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7488 -3.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0368 -4.4499 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4608 -4.4499 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1405 -1.1928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5845 -2.4695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0348 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4629 -2.7968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0368 -3.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0368 -5.2806 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6752 -4.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1748 -4.0367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4608 -5.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9712 -1.1928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2392 -1.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0348 -1.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6752 -5.6959 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3892 -4.4499 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6772 -1.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3892 -5.2806 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6752 -6.5266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1032 -4.0367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3912 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6772 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3892 -6.1051 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1012 -5.6959 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3892 -6.9419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1012 -4.8714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1012 -6.5266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8132 -5.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8132 -6.9419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5252 -5.6959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5252 -6.5266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2392 -6.9378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6752 -4.8714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0368 -6.1051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 1 1 6 0 0 0 3 6 1 1 0 0 0 7 3 1 0 0 0 0 3 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 1 0 0 0 14 7 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 6 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 14 17 1 0 0 0 0 21 14 1 0 0 0 0 14 40 1 6 0 0 0 22 15 1 0 0 0 0 18 19 2 0 0 0 0 20 23 1 0 0 0 0 24 21 1 0 0 0 0 21 25 1 0 0 0 0 21 39 1 1 0 0 0 24 22 1 0 0 0 0 22 26 1 1 0 0 0 23 27 1 0 0 0 0 23 28 2 0 0 0 0 24 29 1 6 0 0 0 30 24 1 0 0 0 0 25 31 1 0 0 0 0 30 32 1 1 0 0 0 30 33 1 0 0 0 0 30 34 1 0 0 0 0 31 33 1 0 0 0 0 33 35 2 0 0 0 0 34 36 2 0 0 0 0 35 37 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 M END " f 4 17 8 0 1 4 7 NA 8 1 InChI=1S/C29H33FO8/c1-16-12-21-20-8-7-18-13-19(32)9-10-26(18,3)28(20,30)23(33)14-27(21,4)29(16,24(34)15-37-17(2)31)38-25(35)22-6-5-11-36-22/h5-6,9-11,13,16,20-21,23,33H,7-8,12,14-15H2,1-4H3/t16-,20+,21+,23+,26+,27+,28+,29+/m1/s1 C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)C1=CC=CO1)C(=O)COC(C)=O 31 DDIWRLSEGOVQQD-BJRLRHTOSA-N OFP 3391 C30H32Cl3NO 528.94 1617 10.2 -7.23 82186-77-4 23.47 2 lumefantrine 2 " -INDIGO-08151712112D 35 38 0 0 0 0 0 0 0 0999 V2000 0.0000 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -6.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.0985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -5.6870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -6.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -3.2120 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -6.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -3.2120 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.7370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 2 0 0 0 0 12 16 2 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 15 17 1 0 0 0 0 15 22 2 0 0 0 0 17 23 2 0 0 0 0 18 24 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 24 28 2 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 30 33 2 0 0 0 0 32 34 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 M END " Lumefantrine is an antimalarial agent. Available data suggest lumefantrine inhibits the formation of beta-hematin by forming a complex with hemin. t 18 10 2 0 3 0 10 NA 2 1 InChI=1S/C30H32Cl3NO/c1-3-5-13-34(14-6-4-2)19-29(35)28-18-23(33)17-27-25(15-20-7-9-21(31)10-8-20)26-16-22(32)11-12-24(26)30(27)28/h7-12,15-18,29,35H,3-6,13-14,19H2,1-2H3/b25-15- CCCCN(CCCC)CC(O)C1=CC(Cl)=CC2=C1C1=CC=C(Cl)C=C1\C2=C\C1=CC=C(Cl)C=C1 22 2 DYLGFOYVTXJFJP-MYYYXRDXSA-N OFP 3569 C25H27N9O8S2 645.67 543 -0.21 -3.35 62893-19-0 220.26 2 cefoperazone cef- " -INDIGO-08151712112D 45 49 0 0 0 0 0 0 0 0999 V2000 2.2457 -6.5119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5313 -6.9234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9602 -6.9234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2457 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 -5.2734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9581 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 -4.4484 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7042 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6726 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9581 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 -4.4484 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2457 -4.0370 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1208 -5.8569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3870 -5.2734 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0102 -4.0370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1035 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7247 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3410 -6.4587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7852 -5.1813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4391 -4.0370 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7247 -5.2734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8558 -7.1261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1721 -6.4587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4383 -5.6869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1536 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4391 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8680 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1556 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7267 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8680 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5825 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1556 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7267 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2969 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5825 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4391 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2969 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0114 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2969 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4391 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7259 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0114 -5.2734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7259 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4403 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 -3.6234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 7 5 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 11 7 1 0 0 0 0 7 12 1 0 0 0 0 7 45 1 6 0 0 0 11 8 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 1 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 20 17 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 6 0 0 0 20 26 1 0 0 0 0 23 24 2 0 0 0 0 25 27 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 30 2 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 29 33 2 0 0 0 0 31 34 1 0 0 0 0 31 35 1 0 0 0 0 32 36 2 0 0 0 0 33 36 1 0 0 0 0 34 37 2 0 0 0 0 34 38 1 0 0 0 0 35 39 1 0 0 0 0 36 40 1 0 0 0 0 38 41 2 0 0 0 0 38 42 1 0 0 0 0 39 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 M END " Semisynthetic broad-spectrum cephalosporin with a tetrazolyl moiety that is resistant to beta-lactamase. It may be used to treat Pseudomonas infections. f 7 10 8 0 0 6 9 NA 17 4 InChI=1S/C25H27N9O8S2/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41)/t15-,16-,22-/m1/s1 CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SCC(CSC4=NN=NN4C)=C(N3C2=O)C(O)=O)C2=CC=C(O)C=C2)C(=O)C1=O 35 GCFBRXLSHGKWDP-XCGNWRKASA-N OFM 3722 C53H83NO14 958.24 1118 7.1 -5.77 159351-69-6 204.66 3 everolimus 17 -rolimus " -INDIGO-08151712112D 75 78 0 0 0 0 0 0 0 0999 V2000 -4.2429 0.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9573 0.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9573 -0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2429 -0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5284 -0.2652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5284 0.5598 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8139 0.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8139 1.7973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0994 0.5598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3850 0.9723 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6705 0.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3850 1.7973 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6705 2.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0994 2.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0994 3.0348 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2662 4.2016 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4797 3.4047 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8963 2.8213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8859 3.8317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4693 4.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3025 3.2483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2766 3.1912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4901 2.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0631 3.9880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2662 5.0266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5517 5.4391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8372 5.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1228 5.4391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0440 0.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7584 0.5598 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0440 1.7973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4729 0.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7584 -0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1874 0.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9018 0.9723 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6163 0.5598 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9019 1.7973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6163 -0.2652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0452 0.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0452 -0.2652 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6286 1.1431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7597 -0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7597 -1.5027 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4742 -1.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0452 -1.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3307 -1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6163 -1.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9018 -1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1873 -1.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4729 -1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7584 -1.9152 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4729 -0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0439 -1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7584 -2.7402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0439 -3.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6705 -1.9152 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3850 -1.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0995 -1.9152 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0995 -2.7402 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3850 -3.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6705 -2.7402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8140 -1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5284 -1.9152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8140 -0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0995 -0.2652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5284 1.3848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0994 1.3848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0995 -1.0902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8140 -3.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6705 -1.0902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9018 -0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3307 -0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6705 1.3848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0995 -3.5652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1874 -0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 1 0 0 0 12 14 1 0 0 0 0 15 14 1 1 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 16 20 1 0 0 0 0 18 15 1 0 0 0 0 15 19 1 0 0 0 0 15 21 1 6 0 0 0 17 22 1 1 0 0 0 22 23 1 0 0 0 0 16 24 1 1 0 0 0 16 25 1 6 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 11 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 30 32 1 0 0 0 0 30 33 1 1 0 0 0 32 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 1 0 0 0 39 40 1 0 0 0 0 36 38 1 6 0 0 0 36 39 1 0 0 0 0 39 41 2 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 6 0 0 0 43 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 51 53 1 0 0 0 0 51 54 1 1 0 0 0 54 55 1 0 0 0 0 53 56 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 56 1 0 0 0 0 57 56 1 0 0 0 0 58 62 1 0 0 0 0 62 63 2 0 0 0 0 62 64 1 0 0 0 0 64 5 1 0 0 0 0 64 65 2 0 0 0 0 6 66 1 6 0 0 0 10 67 1 1 0 0 0 58 68 1 1 0 0 0 59 69 1 1 0 0 0 56 70 1 1 0 0 0 38 71 1 0 0 0 0 40 72 1 1 0 0 0 12 73 1 6 0 0 0 59 74 1 6 0 0 0 34 75 1 0 0 0 0 M END " A derivative of sirolimus and an inhibitor of TOR SERINE-THREONINE KINASES. It is used to prevent GRAFT REJECTION in heart and kidney transplant patients by blocking cell proliferation signals. It is also an ANTINEOPLASTIC AGENT. f 0 40 13 0 0 5 9 NA 15 3 InChI=1S/C53H83NO14/c1-32-16-12-11-13-17-33(2)44(63-8)30-40-21-19-38(7)53(62,68-40)50(59)51(60)54-23-15-14-18-41(54)52(61)67-45(35(4)28-39-20-22-43(66-25-24-55)46(29-39)64-9)31-42(56)34(3)27-37(6)48(58)49(65-10)47(57)36(5)26-32/h11-13,16-17,27,32,34-36,38-41,43-46,48-49,55,58,62H,14-15,18-26,28-31H2,1-10H3/b13-11+,16-12+,33-17+,37-27+/t32-,34-,35-,36-,38-,39+,40+,41+,43-,44+,45+,46-,48-,49+,53-/m1/s1 CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)OC)CC[C@H]1OCCO 30 4 HKVAMNSJSFKALM-GKUWKFKPSA-N OFP 3392 C28H22F3N7O 529.527 1932 5.69 -5.42 641571-10-0 97.62 2 nilotinib 3 -tinib " -INDIGO-08151712112D 39 43 0 0 0 0 0 0 0 0999 V2000 -1.2201 -4.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9346 -4.9009 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8086 -5.2018 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3951 -4.4873 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2201 -3.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9366 -3.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5077 -3.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9366 -2.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5077 -2.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2201 -2.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6511 -2.0123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2068 -2.0123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3829 -1.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4822 -2.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9212 -2.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0380 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7197 -1.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9212 -3.2509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6377 -2.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5037 -0.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3501 -2.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6377 -1.1874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0666 -2.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3501 -0.7759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7872 -2.4136 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0666 -1.1874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7872 -3.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7811 -0.7759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0728 -3.6480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5017 -3.6501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0728 -4.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5017 -4.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7872 -4.8886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3583 -4.8886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3583 -5.7136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6418 -4.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6418 -6.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9294 -4.8886 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9294 -5.7136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 2 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 17 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 2 0 0 0 0 29 31 2 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 32 33 2 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 35 37 2 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 38 39 2 0 0 0 0 M END " Nilotinib is an inhibitor of the BCR-ABL kinase. Nilotinib binds to and stabilizes the inactive conformation of the kinase domain of ABL protein. In vitro, nilotinib inhibited BCR-ABL mediated proliferation of murine leukemic cell lines and human cell lines derived from patients with Ph+ CML. Under the conditions of the assays, nilotinib was able to overcome imatinib resistance resulting from BCR-ABL kinase mutations, in 32 out of 33 mutations tested. In vivo, nilotinib reduced the tumor size in a murine BCR-ABL xenograft model. f 24 3 1 0 3 1 7 NA 8 2 InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37) CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F 31 1 HHZIURLSWUIHRB-UHFFFAOYSA-N ONP 3393 C32H53N2O4 529.785 2396 2.23 -7.3 119302-91-9 59 1 rocuronium 26 -curonium " -INDIGO-08151712112D 42 47 0 0 0 0 0 0 0 0999 V2000 3.2100 -3.7931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9179 -4.2166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2100 -2.9686 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6299 -3.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8647 -3.4739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4780 -2.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4960 -3.3819 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5460 -2.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3087 -2.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7840 -2.9645 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4960 -4.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7840 -1.9722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0720 -3.3819 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0720 -4.2125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0700 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0720 -2.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3601 -2.9645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3601 -4.6278 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3499 -1.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3519 -3.3819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3519 -4.2125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3601 -5.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0639 -4.6278 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3519 -5.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0639 -3.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0639 -5.4585 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7779 -4.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7779 -5.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4899 -4.6278 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4899 -5.4585 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2039 -4.2146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2039 -5.8697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2039 -3.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9158 -4.6278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9158 -2.9788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6319 -4.2146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6319 -3.3901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3601 -3.8033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3519 -5.0370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0720 -5.0370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0639 -6.2830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 3 1 0 0 0 0 10 7 1 0 0 0 0 7 11 1 1 0 0 0 8 9 1 0 0 0 0 10 12 1 1 0 0 0 13 10 1 0 0 0 0 14 11 1 0 0 0 0 12 15 1 0 0 0 0 14 13 1 0 0 0 0 13 16 1 1 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 41 1 6 0 0 0 15 19 1 0 0 0 0 15 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 18 39 1 1 0 0 0 22 21 1 0 0 0 0 22 24 1 0 0 0 0 22 40 1 6 0 0 0 23 25 1 0 0 0 0 24 26 1 1 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 27 25 1 0 0 0 0 27 29 1 0 0 0 0 27 42 1 6 0 0 0 30 28 1 1 0 0 0 31 29 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 6 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 37 38 1 0 0 0 0 M CHG 1 3 1 M END " Rocuronium bromide is a nondepolarizing neuromuscular blocking agent with a rapid to intermediate onset depending on dose and intermediate duration. It acts by competing for cholinergic receptors at the motor end-plate. This action is antagonized by acetylcholinesterase inhibitors, such as neostigmine and edrophonium. f 0 29 3 0 0 1 6 NA 6 1 InChI=1S/C32H53N2O4/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35/h5,23-30,36H,1,6-21H2,2-4H3/q+1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-/m0/s1 CC(=O)O[C@H]1[C@H](C[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@H](C[C@]4(C)[C@H]3CC[C@]12C)N1CCOCC1)[N+]1(CC=C)CCCC1 30 19 YXRDKMPIGHSVRX-OOJCLDBCSA-N OFP 3394 C30H42O8 530.658 2313 2.55 -4.09 466-06-8 125.68 1 proscillaridin " -INDIGO-08151712112D 38 43 0 0 1 0 0 0 0 0999 V2000 -3.0946 -4.1952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2825 -4.0500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0022 -3.2741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1901 -3.1289 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9098 -2.3529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0976 -2.2077 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1827 -1.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9948 -1.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5266 -1.9173 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8069 -1.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3387 -1.7721 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6190 -0.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4311 -0.8509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9629 -1.4816 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3228 -0.7393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7875 -1.5084 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0168 -2.3009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3340 -2.7639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6826 -2.2576 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4850 -3.0585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8705 -2.4028 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5902 -3.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7781 -3.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2463 -2.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4342 -2.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2939 -0.8571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9830 -0.0929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4893 0.5584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3066 0.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8129 1.0969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6175 -0.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1111 -0.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6582 -3.7596 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1539 -3.6143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9385 -4.5355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4067 -5.1662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7507 -4.6807 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0310 -5.4566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 1 0 0 0 6 5 1 1 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 1 0 0 0 9 11 1 0 0 0 0 11 12 1 1 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 1 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 14 19 1 0 0 0 0 19 20 1 1 0 0 0 19 21 1 0 0 0 0 11 21 1 0 0 0 0 21 22 1 6 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 9 24 1 0 0 0 0 24 25 2 0 0 0 0 6 25 1 0 0 0 0 16 26 1 1 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 26 32 1 0 0 0 0 4 33 1 0 0 0 0 33 34 1 6 0 0 0 33 35 1 0 0 0 0 35 36 1 6 0 0 0 35 37 1 0 0 0 0 2 37 1 0 0 0 0 37 38 1 1 0 0 0 M END " A cardiotonic glycoside isolated from Scilla maritima var. alba (Squill). f 0 23 7 0 0 1 3 NA 8 4 InChI=1S/C30H42O8/c1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-15-17/h4,7,14-16,19-22,24-27,32-35H,5-6,8-13H2,1-3H3/t16-,19-,20+,21-,22+,24-,25+,26+,27-,28-,29+,30-/m0/s1 C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CCC3=C2)C2=COC(=O)C=C2)[C@H](O)[C@H](O)[C@H]1O 31 MYEJFUXQJGHEQK-ALRJYLEOSA-N 3395 C32H38N2O5 530.665 736 5.32 -5.21 1110-40-3 101.65 2 cortivazol " -INDIGO-08151712112D 42 47 0 0 0 0 0 0 0 0999 V2000 1.7810 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 -3.2140 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7810 -4.0451 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4934 -2.7984 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0686 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -4.4628 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2058 -4.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4934 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2079 -2.3869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2058 -3.2140 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3542 -3.2140 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3542 -4.0451 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0686 -5.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2079 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7790 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9203 -2.8025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -2.8025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -4.4628 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3542 -5.7095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9223 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -3.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -5.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -4.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -6.5345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6368 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -5.7095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7831 -4.4628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3512 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6368 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7831 -5.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4955 -4.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2099 -5.2939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2099 -4.4628 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9244 -5.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6368 -5.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9244 -6.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3532 -5.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6368 -6.9439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3532 -6.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -4.8701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -3.6378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 -4.8701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 42 1 6 0 0 0 4 8 1 1 0 0 0 4 9 1 6 0 0 0 4 10 1 0 0 0 0 11 5 1 0 0 0 0 12 6 1 0 0 0 0 6 13 1 0 0 0 0 6 41 1 1 0 0 0 10 7 1 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 10 16 1 6 0 0 0 12 11 1 0 0 0 0 11 17 1 1 0 0 0 12 18 1 0 0 0 0 12 40 1 6 0 0 0 13 19 2 0 0 0 0 14 20 1 0 0 0 0 18 21 1 1 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 22 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 22 26 2 0 0 0 0 23 27 1 0 0 0 0 25 28 1 0 0 0 0 25 29 2 0 0 0 0 26 30 1 0 0 0 0 27 30 2 0 0 0 0 27 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 2 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 36 38 2 0 0 0 0 37 39 2 0 0 0 0 38 39 1 0 0 0 0 M END " f 9 17 6 0 0 2 5 NA 7 2 InChI=1S/C32H38N2O5/c1-18-11-23-25-12-19(2)32(38,28(37)17-39-20(3)35)31(25,5)15-27(36)29(23)30(4)14-21-16-33-34(26(21)13-24(18)30)22-9-7-6-8-10-22/h6-11,13,16,19,23,25,27,29,36,38H,12,14-15,17H2,1-5H3/t19-,23+,25+,27+,29-,30+,31+,32+/m1/s1 C[C@@H]1C[C@H]2[C@@H]3C=C(C)C4=CC5=C(C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(C)=O)C=NN5C1=CC=CC=C1 33 RKHQGWMMUURILY-UHRZLXHJSA-N 3396 C33H54O5 530.79 2690 11.94 -7.65 4345-03-3 72.83 2 tocopherol succinate 10 " -INDIGO-08151712112D 38 39 0 0 0 0 0 0 0 0999 V2000 -3.5722 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8582 -1.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2842 -1.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8582 -2.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1462 -1.5610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9982 -1.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2842 -2.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -3.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1462 -3.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4342 -1.9764 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9982 -3.2182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -4.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4342 -2.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7202 -1.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7202 -2.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7122 -2.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -1.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7122 -1.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4242 -3.2182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7079 -1.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4242 -1.5692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4219 -1.9764 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1382 -1.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1359 -1.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4219 -2.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8523 -1.5692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1382 -2.8070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 -1.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5640 -1.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2780 -1.9764 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9921 -1.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2780 -2.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7061 -1.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4201 -1.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1362 -1.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8502 -1.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1362 -2.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 6 0 0 0 11 16 1 1 0 0 0 12 17 1 0 0 0 0 15 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 23 21 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 1 0 0 0 24 27 1 0 0 0 0 24 28 2 0 0 0 0 25 29 1 0 0 0 0 29 30 1 0 0 0 0 31 30 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 1 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 M END " f 6 25 2 0 0 2 17 NA 5 1 InChI=1S/C33H54O5/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-20-33(8)21-19-28-27(7)31(25(5)26(6)32(28)38-33)37-30(36)18-17-29(34)35/h22-24H,9-21H2,1-8H3,(H,34,35)/t23-,24-,33-/m1/s1 CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=C(C)C(OC(=O)CCC(O)=O)=C(C)C(C)=C2O1 13 10 IELOKBJPULMYRW-NJQVLOCASA-N 3723 4106 54182-58-0 sucralfate 42 A basic aluminum complex of sulfated sucrose. f NA 42 3725 C56H94O35 1327.333 3864 55648-20-9 alprostadil alfadex -prost- f NA 3397 C26H28Cl2N4O4 531.43 1527 3.44 -4.76 65277-42-1 69.06 1 ketoconazole 65 -conazole " -INDIGO-08151712112D 36 40 0 0 0 0 0 0 0 0999 V2000 3.4535 -2.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8128 -3.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4535 -2.0144 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1290 -3.8629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5753 -2.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5272 -3.7688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -2.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1690 -1.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4760 -3.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7421 -2.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2396 -3.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5272 -4.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5037 -1.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8425 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7615 -3.7688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2396 -2.5323 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9561 -3.7688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2396 -5.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0471 -3.3573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9561 -4.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -3.7688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6706 -5.0073 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -4.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3818 -3.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3818 -5.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0963 -3.7688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0963 -4.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8107 -5.0073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8107 -5.8323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5252 -4.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5252 -6.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2417 -5.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2417 -5.8323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9561 -6.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6706 -5.8323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9561 -7.0687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 1 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 9 4 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 2 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 13 14 1 0 0 0 0 15 19 1 0 0 0 0 17 20 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 M END " Broad spectrum antifungal agent used for long periods at high doses, especially in immunosuppressed patients. t 15 10 1 0 2 1 7 NA 8 0 InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3 CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1 27 62 XMAYWYJOQHXEEK-UHFFFAOYSA-N OFP 3398 C26H31Cl2N5O3 532.47 2599 4.89 -4.66 67915-31-5 64.88 1 terconazole 22 -conazole " -INDIGO-08151712112D 37 41 0 0 0 0 0 0 0 0999 V2000 -4.1545 -2.9685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9795 -2.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3920 -3.6830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9795 -4.3975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1545 -4.3975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7420 -3.6830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2170 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6295 -4.3975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6295 -2.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9170 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5045 -4.3975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6794 -4.3975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2669 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6794 -2.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5045 -2.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4419 -3.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0294 -2.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7956 -2.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4367 -3.4878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1286 -3.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9151 -2.2416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0913 -2.1984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8431 -2.6260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5597 -3.7419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5575 -3.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2720 -2.6259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2720 -1.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5576 -1.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8431 -1.8010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1660 -4.4669 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3481 -4.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1977 -5.3858 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9227 -5.7794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5212 -5.2116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1286 -1.3885 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9865 -1.3884 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5821 -3.7655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 6 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 18 17 1 0 0 0 0 20 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 23 25 2 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 30 31 1 0 0 0 0 30 34 1 0 0 0 0 29 35 1 0 0 0 0 27 36 1 0 0 0 0 18 37 1 0 0 0 0 M END " t 14 12 0 0 2 0 8 NA 8 0 InChI=1S/C26H31Cl2N5O3/c1-19(2)31-9-11-32(12-10-31)21-4-6-22(7-5-21)34-14-23-15-35-26(36-23,16-33-18-29-17-30-33)24-8-3-20(27)13-25(24)28/h3-8,13,17-19,23H,9-12,14-16H2,1-2H3 CC(C)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=NC=N3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1 25 19 BLSQLHNBWJLIBQ-UHFFFAOYSA-N OFP 3399 C22H20N4O8S2 532.54 558 -8.9 -4.5 62587-73-9 190.88 2 cefsulodin cef- " -INDIGO-08151712112D 37 40 0 0 0 0 0 0 0 0999 V2000 0.4135 -4.7515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3009 -5.1629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1280 -5.1629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4135 -3.9265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3030 -3.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1259 -3.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3030 -2.6879 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1280 -3.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8404 -3.9265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1259 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1280 -2.6879 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4135 -2.2764 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7114 -4.0964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5549 -3.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8424 -2.2764 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2693 -3.9265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5549 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5569 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9858 -3.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2693 -2.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2714 -2.2764 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5569 -3.5129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9858 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2714 -1.4514 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9858 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7003 -2.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4464 -1.4514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9858 -1.0379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6982 -2.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9858 -3.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4147 -2.6879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7003 -1.4514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4147 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6982 -3.9265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4147 -3.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3030 -1.8629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 7 5 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 11 7 1 0 0 0 0 7 12 1 0 0 0 0 7 37 1 6 0 0 0 11 8 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 1 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 21 18 1 1 0 0 0 18 22 2 0 0 0 0 19 23 1 0 0 0 0 20 23 2 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 23 26 1 0 0 0 0 24 27 2 0 0 0 0 24 28 2 0 0 0 0 24 29 1 0 0 0 0 25 30 2 0 0 0 0 25 31 1 0 0 0 0 26 32 1 0 0 0 0 26 33 2 0 0 0 0 30 34 1 0 0 0 0 31 35 2 0 0 0 0 34 36 2 0 0 0 0 35 36 1 0 0 0 0 M CHG 2 2 -1 14 1 M END " A pyridinium-substituted semisynthetic, broad-spectrum antibacterial used especially for Pseudomonas infections in debilitated patients. f 11 5 6 0 0 4 8 NA 12 3 InChI=1S/C22H20N4O8S2/c23-18(27)13-6-8-25(9-7-13)10-14-11-35-21-15(20(29)26(21)16(14)22(30)31)24-19(28)17(36(32,33)34)12-4-2-1-3-5-12/h1-9,15,17,21H,10-11H2,(H4-,23,24,27,28,30,31,32,33,34)/t15-,17-,21-/m1/s1 NC(=O)C1=CC=[N+](CC2=C(N3[C@H](SC2)[C@H](NC(=O)[C@@H](C2=CC=CC=C2)S(O)(=O)=O)C3=O)C([O-])=O)C=C1 28 SYLKGLMBLAAGSC-QLVMHMETSA-N 3400 C23H21F7N4O3 534.435 230 4.4 -4.44 170729-80-3 75.19 1 aprepitant 17 -pitant " -INDIGO-08151712112D 37 40 0 0 1 0 0 0 0 0999 V2000 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7615 -5.4349 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0164 -6.2195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 -6.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3264 -6.8870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0964 -5.4349 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 1.6500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5559 0.5230 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7309 1.9520 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.6500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 1.9520 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 0.5230 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 4 3 1 1 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 10 15 1 0 0 0 0 8 16 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 1 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 17 23 1 0 0 0 0 2 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 24 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 26 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 M END " Aprepitant is a selective high-affinity antagonist of human substance P/neurokinin 1 (NK1) receptors. Aprepitant has little or no affinity for serotonin (5-HT3), dopamine, and corticosteroid receptors, the targets of existing therapies for chemotherapy-induced nausea and vomiting (CINV). Aprepitant has been shown in animal models to inhibit emesis induced by cytotoxic chemotherapeutic agents, such as cisplatin, via central actions. f 12 9 2 0 7 2 8 NA 7 2 InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19+,20-/m1/s1 C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F 22 6 ATALOFNDEOCMKK-OITMNORJSA-N OFP 5065 5268 1610943-06-0 emicizumab 4 -zumab " Mrv2001 12022013590D 0 0 0 0 0 999 V3000 M V30 BEGIN CTAB M V30 COUNTS 0 0 0 0 0 M V30 BEGIN ATOM M V30 END ATOM M V30 END CTAB M END " Emicizumab-kxwh is a humanized monoclonal modified immunoglobulin G4 (IgG4) antibody with a bispecific antibody structure binding factor IXa and factor X. Emicizumab-kxwh has an approximate molecular weight of 145.6 kDa and is produced in genetically engineered mammalian (Chinese hamster ovary) cells. Emicizumab-kxwh has no structural relationship or sequence homology to FVIII and, as such, does not induce or enhance the development of direct inhibitors to FVIII. Emicizumab-kxwh bridges activated factor IX and factor X to restore the function of missing activated factor VIII that is needed for effective hemostasis. f NA 1 3401 C35H53NO3 535.813 2689 12 -8.4 43119-47-7 48.42 2 tocopheryl nicotinate " -INDIGO-08151712112D 39 41 0 0 0 0 0 0 0 0999 V2000 -3.9302 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9302 -1.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2183 -1.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6422 -1.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2183 -2.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5063 -1.5611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3563 -1.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6422 -2.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9302 -3.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5063 -3.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7943 -1.9764 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3481 -3.2305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9302 -4.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7943 -2.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0802 -1.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0802 -2.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3481 -4.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3642 -1.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6340 -4.4683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0621 -4.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3499 -1.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0621 -5.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7782 -4.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0639 -1.9764 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7782 -5.7041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4902 -4.4683 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7779 -1.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0639 -2.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4902 -5.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 -1.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2060 -1.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9200 -1.9764 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6340 -1.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9200 -2.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3481 -1.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0621 -1.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7762 -1.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4902 -1.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7762 -2.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 6 0 0 0 11 16 1 1 0 0 0 12 17 1 0 0 0 0 15 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 24 21 1 0 0 0 0 22 25 2 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 24 28 1 1 0 0 0 25 29 1 0 0 0 0 26 29 2 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 32 31 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 1 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 M END " f 11 23 1 0 0 1 15 NA 4 0 InChI=1S/C35H53NO3/c1-24(2)13-9-14-25(3)15-10-16-26(4)17-11-20-35(8)21-19-31-29(7)32(27(5)28(6)33(31)39-35)38-34(37)30-18-12-22-36-23-30/h12,18,22-26H,9-11,13-17,19-21H2,1-8H3/t25-,26-,35-/m1/s1 CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=C(C)C(OC(=O)C3=CN=CC=C3)=C(C)C(C)=C2O1 18 MSCCTZZBYHQMQJ-AZAGJHQNSA-N 3403 C28H42Cl2N4O2 537.57 146 0.18 -8.81 7648-98-8 58.2 1 ambenonium " -INDIGO-08151712112D 36 37 0 0 0 0 0 0 0 0999 V2000 -2.5016 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6429 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6429 -3.2119 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.3594 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6429 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3594 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6429 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6449 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2058 -3.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6429 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3594 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1915 -4.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4995 -3.1853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8998 -4.8578 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4709 -4.8353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7769 -3.5845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7626 -4.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 14 17 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 28 31 2 0 0 0 0 28 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 32 35 2 0 0 0 0 34 36 2 0 0 0 0 35 36 1 0 0 0 0 M CHG 2 1 1 24 1 M END " A quaternary ammonium compound that is an inhibitor of cholinesterase activity with actions similar to those of NEOSTIGMINE, but of longer duration. Ambenonium is given by mouth in the treatment of myasthenia gravis. (From Martindale, The Extra Pharmacopoeia, 30th ed, p1112) f 12 14 2 0 2 2 15 NA 6 2 InChI=1S/C28H40Cl2N4O2/c1-5-33(6-2,21-23-13-9-11-15-25(23)29)19-17-31-27(35)28(36)32-18-20-34(7-3,8-4)22-24-14-10-12-16-26(24)30/h9-16H,5-8,17-22H2,1-4H3/p+2 CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)CC1=C(Cl)C=CC=C1)CC1=C(Cl)C=CC=C1 16 OMHBPUNFVFNHJK-UHFFFAOYSA-P OFM 3404 C34H38N2O4 538.688 3790 6.14 -6.09 5061-22-3 59.08 2 nafiverine -verine " -INDIGO-08151712112D 40 44 0 0 0 0 0 0 0 0999 V2000 4.2867 -3.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -3.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0032 -3.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -2.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.2243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -4.4628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5743 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7136 -2.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5743 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7136 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.6378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.4628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -3.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -4.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.4628 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -4.4628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -4.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -4.4628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -4.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -3.6378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0012 -4.4628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -5.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9992 -6.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -6.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9992 -6.9460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7136 -5.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -6.9460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -7.3616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7136 -7.3616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4260 -6.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4260 -6.9460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 12 14 2 0 0 0 0 13 17 1 0 0 0 0 15 18 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 32 34 1 0 0 0 0 32 35 2 0 0 0 0 33 36 1 0 0 0 0 34 37 1 0 0 0 0 34 38 2 0 0 0 0 35 39 1 0 0 0 0 36 37 2 0 0 0 0 38 40 1 0 0 0 0 39 40 2 0 0 0 0 M END " f 20 12 2 0 0 2 12 NA 6 0 InChI=1S/C34H38N2O4/c1-25(29-15-7-11-27-9-3-5-13-31(27)29)33(37)39-23-21-35-17-19-36(20-18-35)22-24-40-34(38)26(2)30-16-8-12-28-10-4-6-14-32(28)30/h3-16,25-26H,17-24H2,1-2H3 CC(C(=O)OCCN1CCN(CCOC(=O)C(C)C2=CC=CC3=CC=CC=C23)CC1)C1=CC=CC2=CC=CC=C12 30 ZLFQARCCMWUSQE-UHFFFAOYSA-N 5221 5317 1801342-60-8 cemiplimab 1 -imab Cemiplimab-rwlc is a recombinant human immunoglobulin G4 (IgG4) monoclonal antibody that binds to PD-1 and blocks its interaction with PD-L1 and PD-L2, releasing PD-1 pathway mediated inhibition of the immune response, including the anti-tumor immune response. In syngeneic mouse tumor models, blocking PD-1 activity resulted in decreased tumor growth. f NA 1 5222 5318 1709806-75-6 elapegademase 1 -ase Elapegademase-lvlr provides an exogenous source of ADA enzyme that is associated with a decrease in toxic adenosine and deoxyadenosine nucleotides levels as well as an increase in lymphocyte number. f NA 1 3405 C21H25N5O8S2 539.58 1795 1.5 -3.06 51481-65-3 173.5 2 mezlocillin -cillin " -INDIGO-08151712112D 37 40 0 0 0 0 0 0 0 0999 V2000 0.9765 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2620 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6909 -3.6234 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4524 -3.2119 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2620 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5159 -3.6234 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6909 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1669 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4524 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5159 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2242 -3.2119 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1075 -5.0318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8813 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1689 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2620 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -4.4484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9305 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8813 -2.3869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5957 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1689 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2620 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6449 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6449 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -2.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2488 -3.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8639 -4.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4524 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3594 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6449 -5.6869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2488 -2.2948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9325 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6951 -4.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6470 -3.2119 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.3614 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0605 -2.4975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2355 -2.4975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5159 -2.7984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 2 1 0 0 0 0 2 5 2 0 0 0 0 3 1 1 1 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 6 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 37 1 6 0 0 0 7 10 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 16 10 1 0 0 0 0 11 17 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 16 17 1 0 0 0 0 16 22 1 6 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 19 25 1 0 0 0 0 19 26 1 0 0 0 0 20 27 2 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 22 29 2 0 0 0 0 25 30 2 0 0 0 0 25 31 1 0 0 0 0 26 32 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 33 36 2 0 0 0 0 M END " Semisynthetic ampicillin-derived acylureido penicillin. It has been proposed for infections with certain anaerobes and may be useful in inner ear, bile, and CNS infections. f 6 10 5 0 0 5 5 NA 13 3 InChI=1S/C21H25N5O8S2/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30)/t12-,13-,14+,17-/m1/s1 CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(C3=O)S(C)(=O)=O)C3=CC=CC=C3)C(=O)N2[C@H]1C(O)=O 30 YPBATNHYBCGSSN-VWPFQQQWSA-N OFM 3406 C32H44O7 540.697 633 5.25 -5.54 126544-47-6 99.13 2 ciclesonide 7 -onide " -INDIGO-08151712112D 43 48 0 0 0 0 0 0 0 0999 V2000 -0.6142 -1.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3288 -1.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6142 -0.7371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7105 -3.8554 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0413 -1.5622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -4.2710 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4230 -4.2710 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7105 -3.0220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7559 -1.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5774 -3.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -5.1023 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7166 -3.8554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4230 -5.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1355 -3.8554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1355 -3.0220 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4704 -1.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7559 -2.7989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7166 -5.5179 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4291 -4.2710 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8501 -2.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1850 -1.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4704 -0.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4291 -5.1023 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7166 -6.3492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1437 -3.8574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8501 -1.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 -3.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1416 -5.5179 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4291 -6.7648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 -1.3718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 -2.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8173 -5.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1416 -6.3492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8542 -5.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 -1.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8542 -6.7648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5667 -5.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5667 -6.3492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2812 -6.7628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -5.9274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7166 -4.6928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4291 -5.9274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4230 -3.4459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 5 1 0 0 0 0 4 1 1 1 0 0 0 6 4 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 1 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 43 1 1 0 0 0 15 8 1 6 0 0 0 9 16 1 0 0 0 0 9 17 2 0 0 0 0 11 13 1 0 0 0 0 18 11 1 0 0 0 0 11 40 1 6 0 0 0 19 12 1 0 0 0 0 15 14 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 23 18 1 0 0 0 0 18 24 1 0 0 0 0 18 41 1 1 0 0 0 23 19 1 0 0 0 0 19 25 1 1 0 0 0 20 26 1 0 0 0 0 20 27 1 0 0 0 0 28 23 1 0 0 0 0 23 42 1 6 0 0 0 24 29 1 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 28 32 1 1 0 0 0 28 33 1 0 0 0 0 28 34 1 0 0 0 0 29 33 1 0 0 0 0 30 35 1 0 0 0 0 31 35 1 0 0 0 0 33 36 2 0 0 0 0 34 37 2 0 0 0 0 36 38 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 M END " nasal spray approved for seasonal and perennial allergic rhinitis f 0 25 7 0 0 3 6 NA 7 1 InChI=1S/C32H44O7/c1-18(2)28(36)37-17-25(35)32-26(38-29(39-32)19-8-6-5-7-9-19)15-23-22-11-10-20-14-21(33)12-13-30(20,3)27(22)24(34)16-31(23,32)4/h12-14,18-19,22-24,26-27,29,34H,5-11,15-17H2,1-4H3/t22-,23-,24-,26+,27+,29+,30-,31-,32+/m0/s1 CC(C)C(=O)OCC(=O)[C@@]12O[C@@H](O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]21C)C1CCCCC1 32 5 LUKZNWIVRBCLON-GXOBDPJESA-N OFP 5063 C24H26N4O5S 482.56 5266 2.03 -3.59 841301-32-4 122.47 0 amenamevir -vir " -INDIGO-01021810582D 34 37 0 0 0 0 0 0 0 0999 V2000 -5.5357 -0.2663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2502 -0.6788 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.2502 -1.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5357 -1.9163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 -1.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 -0.6788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1068 -1.9163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3923 -1.5038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1068 -2.7413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6778 -1.9163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3923 -0.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3923 1.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1068 1.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1068 0.4004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6778 0.4004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6778 1.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9634 -1.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2489 -1.9163 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9634 -0.6788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5344 -1.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1800 -0.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5344 -0.6787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1800 -1.9163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8945 -1.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8945 -0.6787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6090 -0.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3936 0.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6090 0.5587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3936 -0.5212 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8785 0.1462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8213 -0.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9634 -0.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9853 -1.0533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2502 0.1462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 12 16 2 0 0 0 0 14 11 1 0 0 0 0 11 15 2 0 0 0 0 10 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 21 22 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 21 25 2 0 0 0 0 22 20 2 0 0 0 0 20 23 1 0 0 0 0 25 26 1 0 0 0 0 27 28 2 0 0 0 0 29 30 1 0 0 0 0 27 30 1 0 0 0 0 28 26 1 0 0 0 0 26 29 2 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 2 33 2 0 0 0 0 2 34 2 0 0 0 0 M END " Amenamevir is an anti-herpes virus agent for the treatment of herpes zoster (shingles) with a novel mechanism of action. Amenamevir has been observed to inhibit the proliferation of the varicella-zoster virus by inhibiting the activity of the helicase-primase complex, which is essential for viral DNA replication. f 14 8 2 0 0 2 6 NA 9 1 InChI=1S/C24H26N4O5S/c1-16-4-3-5-17(2)22(16)28(24(30)19-10-12-34(31,32)13-11-19)14-21(29)26-20-8-6-18(7-9-20)23-25-15-33-27-23/h3-9,15,19H,10-14H2,1-2H3,(H,26,29) CC1=CC=CC(C)=C1N(CC(=O)NC1=CC=C(C=C1)C1=NOC=N1)C(=O)C1CCS(=O)(=O)CC1 27 MNHNIVNAFBSLLX-UHFFFAOYSA-N 5066 C28H27N3O3 453.542 5269 5.01 -6.21 1254032-66-0 94.31 1 netarsudil 2 -sudil " -INDIGO-01021810582D 34 37 0 0 0 0 0 0 0 0999 V2000 -0.4563 -0.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1708 -0.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8853 -0.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8853 -1.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1708 -1.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4563 -1.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2581 -1.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9726 -1.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9726 -0.5399 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2581 -0.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5998 -1.7774 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3143 -1.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0287 -1.7774 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3143 -0.5399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7432 -1.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4577 -0.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1721 -0.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1721 -1.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4577 -1.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7432 -0.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0287 -2.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7432 -3.0149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8866 -0.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6011 -0.5399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3156 -0.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0300 -0.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3156 0.6976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7445 -0.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4590 -0.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4590 -1.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7445 -1.7775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0300 -1.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3156 -1.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1734 -1.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 1 6 2 0 0 0 0 1 10 1 0 0 0 0 6 7 1 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 16 20 2 0 0 0 0 19 15 2 0 0 0 0 15 20 1 0 0 0 0 13 21 1 6 0 0 0 21 22 1 0 0 0 0 17 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 26 1 0 0 0 0 28 26 2 0 0 0 0 32 33 1 0 0 0 0 30 34 1 0 0 0 0 M END " Netarsudil is a rho kinase inhibitor, which is believed to reduce IOP by increasing the outflow of aqueous humor through the trabecular meshwork route. f 21 5 2 0 0 2 8 NA 6 2 InChI=1S/C28H27N3O3/c1-18-3-10-25(19(2)13-18)28(33)34-17-20-4-6-21(7-5-20)26(15-29)27(32)31-24-9-8-23-16-30-12-11-22(23)14-24/h3-14,16,26H,15,17,29H2,1-2H3,(H,31,32)/t26-/m1/s1 CC1=CC=C(C(=O)OCC2=CC=C(C=C2)[C@@H](CN)C(=O)NC2=CC3=C(C=C2)C=NC=C3)C(C)=C1 27 2 OURRXQUGYQRVML-AREMUKBSSA-N ONP 3922 C2H3NaO2 82.034 4203 127-09-3 sodium acetate 44 The trihydrate sodium salt of acetic acid, which is used as a source of sodium ions in solutions for dialysis and as a systemic and urinary alkalizer, diuretic, and expectorant. f NA 29 3407 C24H36N4O6S2 540.69 4119 3.44 -4.41 128517-07-7 142.7 1 romidepsin 6 " -INDIGO-08151712112D 40 41 0 0 0 0 0 0 0 0999 V2000 3.0054 2.1804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2909 1.7679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0054 -1.1032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7198 -0.6907 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7198 1.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0054 3.0054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4343 -1.1032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0054 -1.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2909 -2.3407 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7198 -2.3407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2909 -3.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0054 -2.7532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5764 -3.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0054 -3.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5764 -1.9282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8620 -2.3407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1475 -1.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8620 -3.1657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5670 -2.3407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2815 -1.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1475 -1.1032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5670 -0.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5670 1.7678 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2815 -1.1032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2815 2.1803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1475 2.1803 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8619 1.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8619 0.9428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5764 2.1804 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5764 3.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8619 3.4178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2909 3.4179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2909 2.5929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0054 -0.2782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2909 -0.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5764 -0.2782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1475 1.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1475 0.5303 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1475 -0.2947 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8619 -0.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 4 3 1 6 0 0 0 4 5 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 1 0 0 0 3 8 1 0 0 0 0 9 8 1 6 0 0 0 8 10 2 0 0 0 0 9 11 1 6 0 0 0 9 12 1 1 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 9 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 17 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 1 1 0 0 0 23 26 1 6 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 2 29 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 1 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 29 33 1 6 0 0 0 4 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 23 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 36 40 1 0 0 0 0 39 40 1 0 0 0 0 M END " a bicyclic depsipeptide and a potent histone deacetylase inhibitor from Chromobacterium violaceum f 0 15 9 0 0 5 2 NA 10 4 InChI=1S/C24H36N4O6S2/c1-6-16-21(30)28-20(14(4)5)24(33)34-15-9-7-8-10-35-36-12-17(22(31)25-16)26-23(32)19(13(2)3)27-18(29)11-15/h6-7,9,13-15,17,19-20H,8,10-12H2,1-5H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)/b9-7+,16-6-/t15-,17-,19-,20+/m1/s1 C\C=C1/NC(=O)[C@H]2CSSCC\C=C\[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@@H](NC1=O)C(C)C 25 4 OHRURASPPZQGQM-GCCNXGTGSA-N OFP 3408 C18H18N6O8S3 542.56 542 -1.38 -2.78 61270-58-4 204.91 2 cefonicid cef- " -INDIGO-08151712112D 36 39 0 0 0 0 0 0 0 0999 V2000 0.8168 -2.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1024 -2.2211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5333 -2.2211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8168 -3.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1024 -3.8711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5313 -3.8711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1024 -4.6961 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7226 -3.8711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2457 -3.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5313 -4.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7226 -4.6961 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8168 -5.1097 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3061 -3.2877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9602 -3.8711 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4371 -5.1097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6746 -3.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1515 -4.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9428 -2.6879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3277 -3.9653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8660 -5.1097 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1515 -3.8711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2283 -2.2744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7739 -2.6879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0114 -3.4597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8660 -5.9347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5805 -4.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2283 -1.4494 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5805 -3.8711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2949 -5.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8148 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4033 -1.4494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9489 -1.0502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2949 -3.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0114 -4.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0114 -3.8711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1024 -5.5211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 7 5 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 11 7 1 0 0 0 0 7 12 1 0 0 0 0 7 36 1 1 0 0 0 11 8 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 6 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 20 17 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 6 0 0 0 20 26 1 0 0 0 0 22 27 1 0 0 0 0 23 24 2 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 30 2 0 0 0 0 27 31 2 0 0 0 0 27 32 1 0 0 0 0 28 33 1 0 0 0 0 29 34 2 0 0 0 0 33 35 2 0 0 0 0 34 35 1 0 0 0 0 M END " A second-generation cephalosporin administered intravenously or intramuscularly. Its bactericidal action results from inhibition of cell wall synthesis. It is used for urinary tract infections, lower respiratory tract infections, and soft tissue and bone infections. f 7 6 5 0 0 3 9 NA 14 4 InChI=1S/C18H18N6O8S3/c25-13(9-4-2-1-3-5-9)14(26)19-11-15(27)24-12(17(28)29)10(6-33-16(11)24)7-34-18-20-21-22-23(18)8-35(30,31)32/h1-5,11,13,16,25H,6-8H2,(H,19,26)(H,28,29)(H,30,31,32)/t11-,13-,16-/m1/s1 O[C@@H](C(=O)N[C@H]1[C@H]2SCC(CSC3=NN=NN3CS(O)(=O)=O)=C(N2C1=O)C(O)=O)C1=CC=CC=C1 26 DYAIAHUQIPBDIP-AXAPSJFSSA-N OFM 3409 C27H29NO11 543.525 1030 0.26 -2.67 56420-45-2 206.07 3 epirubicin 7 -rubicin " -INDIGO-08151712112D 40 44 0 0 0 0 0 0 0 0999 V2000 -0.3584 -6.5262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -5.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -5.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -5.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -4.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -5.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -4.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -5.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -4.0382 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3584 -4.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7795 -5.2852 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7856 -4.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -6.5262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4983 -5.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -3.2129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7795 -4.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -3.2129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4942 -5.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7795 -6.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -3.2129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4983 -4.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2109 -5.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -2.7993 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2088 -5.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4942 -6.5221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2109 -4.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9235 -5.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -3.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9255 -5.6968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2109 -3.2129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9235 -4.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2109 -2.7993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4962 -1.5624 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9255 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9255 -3.2129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2109 -1.9740 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4962 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9255 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -2.3877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 9 5 1 0 0 0 0 5 10 2 0 0 0 0 11 6 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 1 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 6 0 0 0 11 19 1 1 0 0 0 12 20 2 0 0 0 0 12 21 1 0 0 0 0 14 21 1 0 0 0 0 14 22 2 0 0 0 0 23 15 1 6 0 0 0 18 24 1 0 0 0 0 18 25 2 0 0 0 0 21 26 2 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 23 29 1 0 0 0 0 23 40 1 1 0 0 0 24 30 1 0 0 0 0 26 31 1 0 0 0 0 26 32 1 0 0 0 0 27 32 2 0 0 0 0 33 28 1 0 0 0 0 34 29 1 0 0 0 0 31 35 1 0 0 0 0 33 36 1 1 0 0 0 37 33 1 0 0 0 0 37 34 1 0 0 0 0 34 38 1 1 0 0 0 37 39 1 6 0 0 0 M END " An anthracycline which is the 4'-epi-isomer of doxorubicin. The compound exerts its antitumor effects by interference with the synthesis and function of DNA. f 12 12 3 0 0 3 5 NA 12 6 InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22-,27-/m0/s1 COC1=C2C(=O)C3=C(C(O)=C4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@@H](O)[C@H](C)O5)C4=C3O)C(=O)CO)C(=O)C2=CC=C1 27 5 AOJJSUZBOXZQNB-VTZDEGQISA-N OFP 3410 C27H29NO11 543.525 960 0.26 -2.67 23214-92-8 206.07 3 doxorubicin 55 -rubicin " -INDIGO-08151712112D 40 44 0 0 0 0 0 0 0 0999 V2000 -0.3584 -6.5262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -5.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -5.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -5.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -4.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -5.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -4.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -5.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -4.0382 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3584 -4.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7795 -5.2852 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7856 -4.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -6.5262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4983 -5.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -3.2129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7795 -4.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -3.2129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4942 -5.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7795 -6.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -3.2129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4983 -4.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2109 -5.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -2.7993 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2088 -5.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4942 -6.5221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2109 -4.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9235 -5.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -3.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9255 -5.6968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2109 -3.2129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9235 -4.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2109 -2.7993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4962 -1.5624 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9255 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9255 -3.2129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2109 -1.9740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4962 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9255 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -2.3877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 9 5 1 0 0 0 0 5 10 2 0 0 0 0 11 6 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 1 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 6 0 0 0 11 19 1 1 0 0 0 12 20 2 0 0 0 0 12 21 1 0 0 0 0 14 21 1 0 0 0 0 14 22 2 0 0 0 0 23 15 1 6 0 0 0 18 24 1 0 0 0 0 18 25 2 0 0 0 0 21 26 2 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 23 29 1 0 0 0 0 23 40 1 1 0 0 0 24 30 1 0 0 0 0 26 31 1 0 0 0 0 26 32 1 0 0 0 0 27 32 2 0 0 0 0 33 28 1 0 0 0 0 34 29 1 0 0 0 0 31 35 1 0 0 0 0 33 36 1 1 0 0 0 37 33 1 0 0 0 0 37 34 1 0 0 0 0 34 38 1 1 0 0 0 37 39 1 1 0 0 0 M END " Antineoplastic antibiotic obtained from Streptomyces peucetius. It is a hydroxy derivative of DAUNORUBICIN. f 12 12 3 0 0 3 5 NA 12 6 InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1 COC1=C2C(=O)C3=C(C(O)=C4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)C4=C3O)C(=O)CO)C(=O)C2=CC=C1 27 24 AOJJSUZBOXZQNB-TZSSRYMLSA-N OFP 3434 C34H57N2O4 557.839 2811 4.33 -7.5 50700-72-6 55.84 1 vecuronium 18 -curonium " -INDIGO-08151712112D 44 49 0 0 0 0 0 0 0 0999 V2000 1.0679 -2.5571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0679 -3.3815 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0679 -4.2121 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7798 -2.9642 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3560 -2.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -4.6274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4917 -4.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 -1.9721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 -3.3815 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3560 -3.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -4.2121 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3560 -5.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0679 -1.5609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2056 -2.9683 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0679 -4.6274 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3560 -5.8732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3457 -1.9598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0679 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2056 -3.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9196 -3.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2056 -2.1439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0679 -3.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0679 -5.4579 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7798 -4.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6356 -2.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9196 -1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7798 -5.8732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4937 -4.6274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6356 -2.1439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4937 -5.4579 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2077 -4.2142 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1995 -5.8814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9196 -4.6274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2077 -3.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1995 -6.7058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6356 -4.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9196 -2.9785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9134 -7.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4855 -7.1191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6356 -3.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -3.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -5.0365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0679 -5.0365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0679 -6.2824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 43 1 6 0 0 0 4 8 1 1 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 41 1 1 0 0 0 9 7 1 1 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 11 10 1 0 0 0 0 15 11 1 0 0 0 0 11 42 1 6 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 2 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 1 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 23 16 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 23 27 1 0 0 0 0 23 44 1 6 0 0 0 28 24 1 1 0 0 0 25 29 1 0 0 0 0 26 29 1 0 0 0 0 30 27 1 0 0 0 0 30 28 1 0 0 0 0 28 31 1 0 0 0 0 30 32 1 6 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 32 35 1 0 0 0 0 33 36 1 0 0 0 0 34 37 1 0 0 0 0 35 38 1 0 0 0 0 35 39 2 0 0 0 0 36 40 1 0 0 0 0 37 40 1 0 0 0 0 M CHG 1 14 1 M END " Monoquaternary homolog of PANCURONIUM. A non-depolarizing neuromuscular blocking agent with shorter duration of action than pancuronium. Its lack of significant cardiovascular effects and lack of dependence on good kidney function for elimination as well as its short duration of action and easy reversibility provide advantages over, or alternatives to, other established neuromuscular blocking agents. f 0 32 2 0 0 2 6 NA 6 0 InChI=1S/C34H57N2O4/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36/h25-32H,6-22H2,1-5H3/q+1/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34-/m0/s1 CC(=O)O[C@H]1[C@H](C[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)[C@H](C[C@]4(C)[C@H]3CC[C@]12C)N1CCCCC1)[N+]1(C)CCCCC1 31 11 BGSZAXLLHYERSY-XQIGCQGXSA-N OFP 3411 C28H32O9S 544.62 2250 0.82 -4.11 630-67-1 155.27 1 prednisolone sulfobenzoate pred- " -INDIGO-08151712112D 41 45 0 0 0 0 0 0 0 0999 V2000 -1.0768 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0768 -3.2140 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0768 -4.0472 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3644 -2.7985 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7892 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -4.4628 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3480 -4.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3644 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3501 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3480 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2140 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5016 -4.0472 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7892 -5.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3501 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0788 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -2.8025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -4.4628 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5016 -5.7095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0645 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -3.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -5.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 -4.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7790 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 -5.7095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6409 -4.4628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7790 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4934 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6409 -5.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2099 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4934 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3553 -5.7054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9223 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2099 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6389 -1.5620 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9223 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0503 -0.8455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2253 -0.8455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3533 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -3.6378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.8722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0768 -4.8722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 41 1 6 0 0 0 4 8 1 1 0 0 0 4 9 1 6 0 0 0 4 10 1 0 0 0 0 11 5 1 0 0 0 0 12 6 1 0 0 0 0 6 13 1 0 0 0 0 6 39 1 1 0 0 0 7 10 1 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 12 11 1 0 0 0 0 11 16 1 1 0 0 0 12 17 1 0 0 0 0 12 40 1 6 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 17 20 1 1 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 21 1 0 0 0 0 19 23 1 0 0 0 0 21 24 2 0 0 0 0 22 25 2 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 25 28 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 28 31 2 0 0 0 0 29 32 1 0 0 0 0 30 33 2 0 0 0 0 32 34 1 0 0 0 0 32 35 2 0 0 0 0 33 35 1 0 0 0 0 34 36 2 0 0 0 0 34 37 2 0 0 0 0 34 38 1 0 0 0 0 M END " f 6 15 7 0 0 3 6 NA 9 3 InChI=1S/C28H32O9S/c1-26-10-8-18(29)13-17(26)6-7-20-21-9-11-28(33,27(21,2)14-22(30)24(20)26)23(31)15-37-25(32)16-4-3-5-19(12-16)38(34,35)36/h3-5,8,10,12-13,20-22,24,30,33H,6-7,9,11,14-15H2,1-2H3,(H,34,35,36)/t20-,21-,22-,24+,26-,27-,28-/m0/s1 C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)C1=CC(=CC=C1)S(O)(=O)=O 32 WVKSUFYQOHQCMM-YGZHYJPASA-N OFP 3412 C31H44O8 544.685 1705 2.2 -4.62 33396-37-1 114.68 1 meproscillarin " -INDIGO-08151712112D 42 47 0 0 0 0 0 0 0 0999 V2000 3.2120 -6.1086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 -5.2837 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4996 -5.6992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2120 -4.4525 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6368 -5.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -5.2837 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4996 -6.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 -3.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9244 -4.0369 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4996 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6368 -4.4525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -5.6992 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7851 -4.4525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -6.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9244 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -4.8742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -6.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3603 -5.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2079 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6368 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3603 -6.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3521 -5.6992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2079 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6368 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3521 -6.5304 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9244 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0666 -6.9439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9244 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 -6.5304 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4955 -6.9439 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7810 -5.7054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4955 -7.7689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2099 -6.5304 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4955 -5.2939 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9244 -6.9439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2099 -5.7054 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4955 -4.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9244 -5.2939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6388 -5.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -4.8742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -6.1086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 -7.3554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 40 1 1 0 0 0 4 8 1 1 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 12 6 1 0 0 0 0 6 13 1 0 0 0 0 6 41 1 6 0 0 0 7 14 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 1 0 0 0 10 13 1 0 0 0 0 12 16 1 1 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 14 17 1 0 0 0 0 15 19 1 0 0 0 0 15 20 2 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 25 21 1 0 0 0 0 25 22 1 0 0 0 0 23 26 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 1 0 0 0 26 28 2 0 0 0 0 29 27 1 1 0 0 0 30 29 1 0 0 0 0 29 31 1 0 0 0 0 29 42 1 6 0 0 0 30 32 1 6 0 0 0 30 33 1 0 0 0 0 34 31 1 0 0 0 0 33 35 1 6 0 0 0 33 36 1 0 0 0 0 36 34 1 0 0 0 0 34 37 1 6 0 0 0 36 38 1 1 0 0 0 38 39 1 0 0 0 0 M END " semi-synthetic derivative of proscillaridin of Scilla (Liliaceae); structure in Negwer, 5th ed, #6625; RN given refers to (3beta)-isomer f 0 24 7 0 0 1 4 NA 8 3 InChI=1S/C31H44O8/c1-17-27(36-4)25(33)26(34)28(38-17)39-20-9-12-29(2)19(15-20)6-7-23-22(29)10-13-30(3)21(11-14-31(23,30)35)18-5-8-24(32)37-16-18/h5,8,15-17,20-23,25-28,33-35H,6-7,9-14H2,1-4H3/t17-,20-,21+,22-,23+,25-,26+,27-,28-,29-,30+,31-/m0/s1 CO[C@H]1[C@H](C)O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CCC3=C2)C2=COC(=O)C=C2)[C@H](O)[C@@H]1O 31 RKWPZPDLTYBKCL-RVZGXXANSA-N 3413 C23H36N4O5S3 544.74 1979 1.51 -4.55 137-86-0 135.71 1 octotiamine " -INDIGO-08151712112D 35 35 0 0 0 0 0 0 0 0999 V2000 10.4893 -0.6482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7748 -1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7748 -1.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4893 -2.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2038 -1.8857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2038 -1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9182 -0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4893 -3.1232 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0603 -2.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3459 -1.8857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6314 -2.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3459 -1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6314 -0.6482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9169 -1.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6314 -3.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2025 -2.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9169 -1.0607 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2025 -0.6482 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4880 -1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4880 -1.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7735 -2.2982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7735 -0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7735 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0591 0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4880 0.5893 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4880 1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2025 1.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7735 1.8268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3446 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6301 0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9156 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2012 0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4867 0.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2012 1.4143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2278 0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 11 14 2 0 0 0 0 11 15 1 4 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 16 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 23 22 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 24 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 33 35 1 0 0 0 0 M END " t 4 14 5 0 0 3 18 NA 9 2 InChI=1S/C23H36N4O5S3/c1-16(27(15-29)14-19-13-25-17(2)26-23(19)24)21(9-11-28)35-33-12-10-20(34-18(3)30)7-5-6-8-22(31)32-4/h13,15,20,28H,5-12,14H2,1-4H3,(H2,24,25,26) COC(=O)CCCCC(CCSSC(CCO)=C(C)N(CC1=CN=C(C)N=C1N)C=O)SC(C)=O 12 VJTXQHYNRDGLON-UHFFFAOYSA-N 3415 C22H23N6O7S2 547.58 559 -3.47 -5.11 72558-82-8 188.39 2 ceftazidime 21 cef- " -INDIGO-08151712112D 38 41 0 0 0 0 0 0 0 0999 V2000 1.6254 -5.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9110 -6.3257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3399 -6.3257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6254 -5.0892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9089 -4.6757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3378 -4.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9089 -3.8507 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0839 -4.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0523 -5.0892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3378 -3.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0839 -3.8507 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6254 -3.4392 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4995 -5.2591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7667 -4.6757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6305 -3.4392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4812 -5.0892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7667 -3.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6305 -2.6142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1956 -4.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4812 -3.4392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3450 -2.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0839 -2.2007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1956 -3.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1700 -2.2007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1433 -1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8824 -2.6142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1228 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5097 -2.0123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5968 -2.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9560 -0.7370 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1935 -1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4832 -2.7350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5968 -1.3757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3113 -1.7892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9816 -1.7503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1977 -2.3235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4832 -3.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9089 -3.0257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 7 5 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 11 7 1 0 0 0 0 7 12 1 0 0 0 0 7 38 1 6 0 0 0 11 8 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 1 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 22 2 0 0 0 0 19 23 1 0 0 0 0 20 23 2 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 28 31 2 0 0 0 0 29 32 1 0 0 0 0 29 33 1 0 0 0 0 29 34 1 0 0 0 0 30 31 1 0 0 0 0 31 35 1 0 0 0 0 32 36 1 0 0 0 0 32 37 2 0 0 0 0 M CHG 1 14 1 M END " Semisynthetic, broad-spectrum antibacterial derived from CEPHALORIDINE and used especially for Pseudomonas and other gram-negative infections in debilitated patients. f 8 7 7 0 0 5 9 NA 13 4 InChI=1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/p+1/b26-13-/t14-,18-/m1/s1 CC(C)(O\N=C(/C(=O)N[C@H]1[C@H]2SCC(C[N+]3=CC=CC=C3)=C(N2C1=O)C(O)=O)C1=CSC(N)=N1)C(O)=O 26 13 ORFOPKXBNMVMKC-DWVKKRMSSA-O OFP 3416 C18H15Cl2N5O5S3 548.43 3071 -0.65 -4.85 56187-47-4 132.8 1 cefazedone cef- " -INDIGO-08151712112D 34 37 0 0 0 0 0 0 0 0999 V2000 0.6940 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0205 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4084 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6940 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0225 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4064 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0225 -4.0369 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8475 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1208 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4064 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8475 -4.0369 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6940 -4.4484 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -2.6285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8353 -3.2119 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5620 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5517 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2764 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8179 -2.0266 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2048 -3.3040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2764 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9908 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6490 -2.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8865 -2.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9908 -2.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1342 -1.3593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7032 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9908 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4197 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7032 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1342 -3.2119 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.4197 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7032 -0.7370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.1342 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0225 -4.8619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 7 5 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 11 7 1 0 0 0 0 7 12 1 0 0 0 0 7 34 1 1 0 0 0 11 8 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 6 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 31 33 2 0 0 0 0 M END " f 2 6 10 0 2 4 7 NA 10 2 InChI=1S/C18H15Cl2N5O5S3/c1-7-22-23-18(33-7)32-6-8-5-31-16-12(15(28)25(16)13(8)17(29)30)21-11(26)4-24-2-9(19)14(27)10(20)3-24/h2-3,12,16H,4-6H2,1H3,(H,21,26)(H,29,30)/t12-,16-/m1/s1 CC1=NN=C(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)CN2C=C(Cl)C(=O)C(Cl)=C2)C3=O)C(O)=O)S1 25 VTLCNEGVSVJLDN-MLGOLLRUSA-N 3417 C30H44O9 548.673 3809 0.32 -3.84 1182-87-2 131.75 1 peruvoside " -INDIGO-08151712112D 43 48 0 0 0 0 0 0 0 0999 V2000 1.0721 -4.3496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -3.9363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 -5.1741 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7840 -4.7588 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0721 -6.0047 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3601 -4.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4981 -5.1741 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7840 -3.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7840 -6.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3601 -6.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3519 -5.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2100 -4.7588 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4981 -6.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4981 -3.5108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3519 -6.0047 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2100 -5.5833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2100 -3.9281 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6340 -4.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0659 -6.4180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2100 -3.1036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9220 -3.5108 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6340 -3.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7799 -6.0047 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9220 -2.6863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4940 -6.4180 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7799 -5.1802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6033 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2673 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4940 -7.2425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2080 -6.0047 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4940 -4.7690 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3659 -1.4117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5353 -1.4117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9220 -6.4180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2080 -5.1802 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4940 -3.9445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0627 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6360 -6.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9220 -4.7690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4981 -4.3496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7840 -5.5833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 -6.8292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7799 -6.8292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 1 1 1 0 0 0 4 3 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 7 4 1 0 0 0 0 4 8 1 0 0 0 0 4 41 1 6 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 42 1 1 0 0 0 6 11 1 0 0 0 0 12 7 1 0 0 0 0 7 13 1 0 0 0 0 7 40 1 1 0 0 0 8 14 1 0 0 0 0 9 13 1 0 0 0 0 15 10 1 0 0 0 0 15 11 1 0 0 0 0 12 16 1 1 0 0 0 17 12 1 0 0 0 0 12 18 1 0 0 0 0 17 14 1 0 0 0 0 15 19 1 1 0 0 0 17 20 1 1 0 0 0 21 17 1 0 0 0 0 18 22 1 0 0 0 0 23 19 1 1 0 0 0 21 22 1 1 0 0 0 21 24 1 0 0 0 0 25 23 1 0 0 0 0 23 26 1 0 0 0 0 23 43 1 6 0 0 0 24 27 1 0 0 0 0 24 28 2 0 0 0 0 25 29 1 1 0 0 0 30 25 1 0 0 0 0 31 26 1 0 0 0 0 27 32 1 0 0 0 0 28 33 1 0 0 0 0 30 34 1 6 0 0 0 30 35 1 0 0 0 0 35 31 1 0 0 0 0 31 36 1 6 0 0 0 32 33 1 0 0 0 0 33 37 2 0 0 0 0 34 38 1 0 0 0 0 35 39 1 1 0 0 0 M END " f 0 26 4 0 0 2 5 NA 9 3 InChI=1S/C30H44O9/c1-16-24(33)26(36-3)25(34)27(38-16)39-19-6-10-29(15-31)18(13-19)4-5-22-21(29)7-9-28(2)20(8-11-30(22,28)35)17-12-23(32)37-14-17/h12,15-16,18-22,24-27,33-35H,4-11,13-14H2,1-3H3/t16-,18+,19-,20+,21-,22+,24-,25-,26+,27-,28+,29+,30-/m0/s1 CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2CC[C@@]3(C=O)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](CC[C@]43O)C3=CC(=O)OC3)C2)[C@H]1O 30 PMTSPAGBAFCORP-HBUONDEYSA-N 3418 C29H38F3N3O2S 549.7 1214 7.87 -5.86 2746-81-8 36.02 2 fluphenazine enanthate " -INDIGO-08151712112D 38 41 0 0 0 0 0 0 0 0999 V2000 -9.2881 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -7.0125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -7.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -10.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -11.9625 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -9.9000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9849 -11.0270 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1599 -9.5980 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 19 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 27 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 15 37 1 0 0 0 0 37 38 1 0 0 0 0 12 38 1 0 0 0 0 M END " f 12 16 1 0 3 1 14 NA 5 0 InChI=1S/C29H38F3N3O2S/c1-2-3-4-5-11-28(36)37-21-20-34-18-16-33(17-19-34)14-8-15-35-24-9-6-7-10-26(24)38-27-13-12-23(22-25(27)35)29(30,31)32/h6-7,9-10,12-13,22H,2-5,8,11,14-21H2,1H3 CCCCCCC(=O)OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1 22 LRWSFOSWNAQHHW-UHFFFAOYSA-N OFM 3421 C36H62N4 550.92 3394 9.12 -7.33 71251-02-0 31.2 2 octenidine " -INDIGO-08151712112D 40 41 0 0 0 0 0 0 0 0999 V2000 -3.2181 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5037 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9326 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9326 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3615 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3615 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0760 -3.6235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7904 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5049 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2193 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9338 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9285 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.6483 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6409 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9285 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3627 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3574 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6409 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0772 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3574 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7916 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0719 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7863 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5008 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2152 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9297 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6441 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3586 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0751 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7896 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 24 27 2 0 0 0 0 25 28 2 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 M END " f 0 26 10 0 0 2 25 NA 4 0 InChI=1S/C36H62N4/c1-3-5-7-9-15-19-27-37-35-23-31-39(32-24-35)29-21-17-13-11-12-14-18-22-30-40-33-25-36(26-34-40)38-28-20-16-10-8-6-4-2/h23-26,31-34H,3-22,27-30H2,1-2H3 CCCCCCCCN=C1C=CN(CCCCCCCCCCN2C=CC(C=C2)=NCCCCCCCC)C=C1 14 ZVXNYZWXUADSRV-UHFFFAOYSA-N 3422 C19H23I2NO2 551.207 3045 4.95 -5.11 22103-14-6 52.49 1 bufeniode -io- " -INDIGO-08151712112D 24 25 0 0 0 0 0 0 0 0999 V2000 -1.4281 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4281 -1.1478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8561 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8561 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8561 -4.4458 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2862 -1.9723 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2862 -3.6213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2842 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2842 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 15 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 M END " f 12 7 0 0 2 0 7 NA 3 3 InChI=1S/C19H23I2NO2/c1-12(8-9-14-6-4-3-5-7-14)22-13(2)18(23)15-10-16(20)19(24)17(21)11-15/h3-7,10-13,18,22-24H,8-9H2,1-2H3 CC(CCC1=CC=CC=C1)NC(C)C(O)C1=CC(I)=C(O)C(I)=C1 12 RFIXURDMUINBMD-UHFFFAOYSA-N 3449 C31H41N5O5 563.699 3184 5.07 -3.15 25447-65-8 118.21 2 dihydroergocornine 2 -erg- " -INDIGO-08151712112D 44 50 0 0 0 0 0 0 0 0999 V2000 1.9878 -2.8885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1628 -2.8885 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3398 -2.8905 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5763 -2.1761 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5763 -3.6030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3398 -4.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0737 -2.1741 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1628 -1.4575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3992 -2.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1628 -4.3153 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2457 -4.9008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8987 -2.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3398 -1.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5763 -0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3992 -0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1628 -5.4761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9878 -4.3153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3122 -1.4596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3122 -2.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0614 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4504 -5.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4013 -3.6030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4013 -5.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2641 -5.4761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4504 -6.7146 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2641 -7.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1628 -7.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2641 -7.9613 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1628 -7.9613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9765 -8.3769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4504 -8.3769 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8772 -8.3748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9765 -9.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6889 -7.9613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4504 -9.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2641 -9.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6889 -9.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4013 -8.3769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2641 -10.4568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6889 -10.4568 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4013 -9.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2641 -8.7863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4504 -7.5518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7513 -2.1761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 7 3 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 44 1 6 0 0 0 10 5 1 0 0 0 0 10 6 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 1 0 0 0 7 13 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 1 0 0 0 10 17 1 6 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 2 0 0 0 0 14 15 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 21 24 2 0 0 0 0 25 21 1 1 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 28 26 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 31 28 1 0 0 0 0 28 42 1 6 0 0 0 31 29 1 0 0 0 0 29 32 1 0 0 0 0 30 33 2 0 0 0 0 30 34 1 0 0 0 0 31 35 1 0 0 0 0 31 43 1 1 0 0 0 33 36 1 0 0 0 0 33 37 1 0 0 0 0 34 38 2 0 0 0 0 35 36 1 0 0 0 0 36 39 2 0 0 0 0 37 40 1 0 0 0 0 37 41 2 0 0 0 0 38 41 1 0 0 0 0 39 40 1 0 0 0 0 M END " A 9,10alpha-dihydro derivative of ERGOTAMINE that contains isopropyl sidechains at the 2' and 5' positions of the molecule. f 8 20 3 0 0 3 4 NA 10 3 InChI=1S/C31H41N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,14,16-17,19,21,23-24,26,32,40H,7,10-13,15H2,1-5H3,(H,33,37)/t19-,21-,23-,24+,26+,30-,31+/m1/s1 CC(C)[C@@H]1N2C(=O)[C@](NC(=O)[C@@H]3C[C@H]4[C@@H](CC5=CNC6=CC=CC4=C56)N(C)C3)(O[C@@]2(O)[C@@H]2CCCN2C1=O)C(C)C 36 2 SEALOBQTUQIVGU-QNIJNHAOSA-N 3423 C27H29N5O6S 551.62 392 3.87 -4.79 147536-97-8 145.65 2 bosentan 29 -entan " -INDIGO-08151712112D 39 42 0 0 0 0 0 0 0 0999 V2000 -1.0727 -5.6869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -6.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7708 -6.9213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5077 -5.6992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -4.8619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.8619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0563 -7.3349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4791 -7.3492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -6.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -4.4484 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3439 -6.9213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1997 -6.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4821 -3.7340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6571 -3.7340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6449 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -6.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9284 -6.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6429 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9284 -6.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6429 -6.5119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 16 2 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 23 28 2 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 26 31 2 0 0 0 0 27 32 2 0 0 0 0 28 33 1 0 0 0 0 30 34 2 0 0 0 0 31 34 1 0 0 0 0 32 35 1 0 0 0 0 33 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 M END " a specific and competitive antagonist at endothelin receptor types ETA and ETB, has a slightly higher affinity for ETA receptors than for ETB receptors, indicated for the treatment of pulmonary arterial hypertension f 20 7 0 0 0 0 10 NA 11 2 InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32) COC1=C(OC2=C(OCCO)N=C(N=C2NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)C2=NC=CC=N2)C=CC=C1 27 14 GJPICJJJRGTNOD-UHFFFAOYSA-N OFP 3424 C30H53N3O6 551.769 119 3.51 -5.42 173334-57-1 146.13 1 aliskiren 16 -kiren " -INDIGO-08151712112D 40 40 0 0 0 0 0 0 0 0999 V2000 -3.3884 -1.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1029 -1.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1029 -2.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3884 -2.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6739 -2.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6739 -1.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8173 -1.2670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9595 -2.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2450 -2.5045 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5305 -2.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2450 -1.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5305 -1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9595 -1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8173 -2.9170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5318 -2.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2463 -2.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9607 -2.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6752 -2.9170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3897 -2.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5318 -1.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9595 -2.0920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1840 -2.5045 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8984 -2.9170 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1840 -1.6795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6129 -2.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8984 -3.7420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3274 -2.9169 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0418 -2.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3274 -3.7419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0419 -4.1544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6129 -4.1544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7563 -2.9169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0418 -1.6794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4708 -2.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1853 -2.9169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8997 -2.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6142 -2.9169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8997 -1.6794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7728 -3.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5978 -3.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 6 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 3 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 7 20 1 0 0 0 0 9 21 1 1 0 0 0 10 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 6 0 0 0 23 25 1 0 0 0 0 23 26 1 6 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 6 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 28 32 1 0 0 0 0 28 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 35 39 1 0 0 0 0 35 40 1 0 0 0 0 M END " Renin is secreted by the kidney in response to decreases in blood volume and renal perfusion. Renin cleaves angiotensinogen to form the inactive decapeptide angiotensin I (Ang I). Ang I is converted to the active octapeptide angiotensin II (Ang II) by ACE and non-ACE pathways. Ang II is a powerful vasoconstrictor and leads to the release of catecholamines from the adrenal medulla and prejunctional nerve endings. It also promotes aldosterone secretion and sodium reabsorption. Together, these effects increase blood pressure. Ang II also inhibits renin release, thus providing a negative feedback to the system. This cycle, from renin through angiotensin to aldosterone and its associated negative feedback loop, is known as the renin-angiotensin-aldosterone system (RAAS). Aliskiren is a direct renin inhibitor, decreasing plasma renin activity (PRA) and inhibiting the conversion of angiotensinogen to Ang I. Whether aliskiren affects other RAAS components, e.g., ACE or non-ACE pathways, is not known. f 6 22 2 0 0 2 19 NA 9 4 InChI=1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)/t22-,23-,24-,25-/m0/s1 COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1 9 7 UXOWGYHJODZGMF-QORCZRPOSA-N OFP 3425 C22H44N6O10 552.626 235 -3.64 -1.13 51025-85-5 297.27 3 arbekacin -kacin " -INDIGO-08151712112D 40 42 0 0 0 0 0 0 0 0999 V2000 0.7738 -4.7085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0594 -5.1220 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7738 -3.2120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0594 -5.9470 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6551 -4.7085 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4863 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0594 -2.8005 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7738 -6.3585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6551 -6.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6551 -3.8835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3696 -5.1220 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4883 -1.9755 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6551 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0594 -1.9735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4883 -5.9470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3696 -5.9470 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0840 -4.7085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2028 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7718 -1.5620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6551 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2028 -6.3585 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4883 -5.1220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0840 -6.3585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9193 -5.1937 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9152 -1.9755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7718 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9172 -5.9470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2028 -7.1835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9193 -6.0187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6317 -4.7822 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6317 -6.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6317 -6.4302 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6317 -3.9572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3482 -5.1937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3461 -5.9470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6317 -7.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3482 -6.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3461 -7.6687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0594 -3.6235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2048 -5.6052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 6 0 0 0 2 1 1 1 0 0 0 2 4 1 0 0 0 0 5 2 1 0 0 0 0 3 6 1 0 0 0 0 7 3 1 0 0 0 0 3 39 1 1 0 0 0 4 8 1 6 0 0 0 4 9 1 0 0 0 0 5 10 1 6 0 0 0 11 5 1 0 0 0 0 12 6 1 0 0 0 0 7 13 1 6 0 0 0 14 7 1 0 0 0 0 8 15 1 0 0 0 0 16 9 1 0 0 0 0 16 11 1 0 0 0 0 11 17 1 1 0 0 0 12 18 1 1 0 0 0 19 12 1 0 0 0 0 19 14 1 0 0 0 0 14 20 1 1 0 0 0 21 15 1 0 0 0 0 15 22 2 0 0 0 0 16 23 1 6 0 0 0 24 17 1 1 0 0 0 18 25 1 0 0 0 0 19 26 1 6 0 0 0 21 27 1 0 0 0 0 21 28 1 6 0 0 0 24 29 1 0 0 0 0 30 24 1 0 0 0 0 24 40 1 6 0 0 0 27 31 1 0 0 0 0 32 29 1 0 0 0 0 30 33 1 1 0 0 0 30 34 1 0 0 0 0 31 35 1 0 0 0 0 32 36 1 6 0 0 0 32 37 1 0 0 0 0 34 37 1 0 0 0 0 36 38 1 0 0 0 0 M END " f 0 21 1 0 0 1 10 NA 16 11 InChI=1S/C22H44N6O10/c23-4-3-12(30)20(34)28-11-5-10(26)18(37-21-9(25)2-1-8(6-24)35-21)17(33)19(11)38-22-16(32)14(27)15(31)13(7-29)36-22/h8-19,21-22,29-33H,1-7,23-27H2,(H,28,34)/t8-,9+,10-,11+,12-,13+,14-,15+,16+,17-,18+,19-,21+,22+/m0/s1 NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O 14 MKKYBZZTJQGVCD-XTCKQBCOSA-N 3426 C18H18N8O7S3 554.57 564 -1.24 -3.72 73384-59-5 208.98 2 ceftriaxone 98 cef- " -INDIGO-08151712112D 37 40 0 0 0 0 0 0 0 0999 V2000 0.4688 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2457 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1833 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4688 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2477 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1812 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2477 -4.0370 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0727 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8957 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1812 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -4.0370 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4688 -4.4485 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6561 -2.6285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6101 -3.2120 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -4.4485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3246 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0411 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3246 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0411 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7535 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0411 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0411 -4.4485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.8599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7535 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0411 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7555 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8404 -5.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1915 -5.3533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4680 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4700 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0963 -6.1149 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9131 -6.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3983 -6.7986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2477 -4.8620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 7 5 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 11 7 1 0 0 0 0 7 12 1 0 0 0 0 7 37 1 1 0 0 0 11 8 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 6 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 23 27 1 0 0 0 0 24 27 1 0 0 0 0 24 28 2 0 0 0 0 25 29 1 0 0 0 0 26 30 2 0 0 0 0 26 31 1 0 0 0 0 27 32 2 0 0 0 0 29 33 1 0 0 0 0 30 34 1 0 0 0 0 31 35 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 M END " A broad-spectrum cephalosporin antibiotic and cefotaxime derivative with a very long half-life and high penetrability to meninges, eyes and inner ears. f 3 6 9 0 0 7 8 NA 15 4 InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/b24-8-/t9-,15-/m1/s1 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(CSC3=NC(=O)C(=O)NN3C)=C(N2C1=O)C(O)=O)C1=CSC(N)=N1 27 53 VAAUVRVFOQPIGI-SPQHTLEESA-N OFP 5223 5319 1492984-65-2 inotersen 1 -rsen Inotersen is an antisense oligonucleotide that causes degradation of mutant and wild-type TTR mRNA through binding to the TTR mRNA, which results in a reduction of serum TTR protein and TTR protein deposits in tissues. f NA 1 3427 C22H42N4O8S2 554.72 3417 -1.44 -3.67 16816-67-4 197.32 3 pantethine " -INDIGO-08151712112D 36 35 0 0 0 0 0 0 0 0999 V2000 6.7885 -1.9747 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0736 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5034 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7885 -2.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3587 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0736 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2265 -1.9624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5034 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2183 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6438 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2265 -2.7879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9289 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4991 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7842 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0693 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3544 -1.5630 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3605 -1.9747 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0754 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7924 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5073 -1.5630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2222 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9371 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2222 -2.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6520 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3669 -1.5630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0818 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7967 -1.5630 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0818 -2.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5116 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7967 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2265 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5116 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2265 -2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2265 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 29 28 1 0 0 0 0 28 30 2 0 0 0 0 29 31 1 0 0 0 0 29 32 1 1 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 31 35 1 0 0 0 0 33 36 1 0 0 0 0 M END " f 0 18 4 0 0 4 19 NA 12 8 InChI=1S/C22H42N4O8S2/c1-21(2,13-27)17(31)19(33)25-7-5-15(29)23-9-11-35-36-12-10-24-16(30)6-8-26-20(34)18(32)22(3,4)14-28/h17-18,27-28,31-32H,5-14H2,1-4H3,(H,23,29)(H,24,30)(H,25,33)(H,26,34)/t17-,18-/m0/s1 CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO 8 DJWYOLJPSHDSAL-ROUUACIJSA-N 3429 C29H24N4O8 556.531 1911 2.6 -4.68 5868-05-3 156.76 2 niceritrol nic- " -INDIGO-08151712112D 41 44 0 0 0 0 0 0 0 0999 V2000 0.0000 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -6.8088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -7.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -5.6869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -8.0452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -6.8088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5743 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -5.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -7.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5743 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -5.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -6.8088 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -5.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 15 22 1 0 0 0 0 15 23 2 0 0 0 0 17 24 1 0 0 0 0 17 25 2 0 0 0 0 19 26 1 0 0 0 0 19 27 2 0 0 0 0 21 28 1 0 0 0 0 21 29 2 0 0 0 0 22 30 2 0 0 0 0 23 31 1 0 0 0 0 24 32 2 0 0 0 0 25 33 1 0 0 0 0 26 34 2 0 0 0 0 27 35 1 0 0 0 0 28 36 2 0 0 0 0 29 37 1 0 0 0 0 30 38 1 0 0 0 0 31 38 2 0 0 0 0 32 39 1 0 0 0 0 33 39 2 0 0 0 0 34 40 1 0 0 0 0 35 40 2 0 0 0 0 36 41 1 0 0 0 0 37 41 2 0 0 0 0 M END " An ester of nicotinic acid that lowers cholesterol and triglycerides in total plasma and in the VLD- and LD-lipoprotein fractions. f 20 5 4 0 0 4 16 NA 12 0 InChI=1S/C29H24N4O8/c34-25(21-5-1-9-30-13-21)38-17-29(18-39-26(35)22-6-2-10-31-14-22,19-40-27(36)23-7-3-11-32-15-23)20-41-28(37)24-8-4-12-33-16-24/h1-16H,17-20H2 O=C(OCC(COC(=O)C1=CN=CC=C1)(COC(=O)C1=CN=CC=C1)COC(=O)C1=CN=CC=C1)C1=CN=CC=C1 32 KUEUWHJGRZKESU-UHFFFAOYSA-N 3430 C31H44N2O5S 556.76 4112 8.57 -5.44 141626-36-0 88.85 2 dronedarone 3 -arone " -INDIGO-08151712112D 39 41 0 0 0 0 0 0 0 0999 V2000 -1.4309 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2887 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2887 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0032 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0032 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7176 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4321 -3.2119 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1465 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8456 -2.4954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0206 -2.4954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0011 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7156 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0011 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4300 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7156 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1445 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4300 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 23 27 2 0 0 0 0 23 28 2 0 0 0 0 25 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 M END " Dronedarone has antiarrhythmic properties belonging to all four Vaughan-Williams classes, but the contribution of each of these activities to the clinical effect is unknown. f 14 16 1 0 0 1 17 NA 7 1 InChI=1S/C31H44N2O5S/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3/h13-18,23,32H,5-12,19-22H2,1-4H3 CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2 20 3 ZQTNQVWKHCQYLQ-UHFFFAOYSA-N OFP 3431 C32H52N4O4 556.791 801 -2.09 -7.57 56-94-0 59.08 1 demecarium " -INDIGO-08151712112D 40 41 0 0 0 0 0 0 0 0999 V2000 -4.9982 -2.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2842 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7123 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 -2.3856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2842 -1.1478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4263 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7123 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8561 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1403 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4263 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8564 -2.3856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1403 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4281 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5704 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8564 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5704 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2842 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0003 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2842 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0003 -3.2101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7143 -1.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7143 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4283 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7143 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1424 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4283 -4.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8564 -3.2101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1424 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5704 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8564 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5704 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 15 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 2 0 0 0 0 34 36 1 0 0 0 0 34 37 2 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 36 40 1 0 0 0 0 M CHG 2 13 1 36 1 M END " major descriptor (65-85); on-line search AMMONIUM COMPOUNDS (66-85); Index Medicus search DEMECARIUM BROMIDE (65-85) f 12 18 2 0 0 2 17 NA 8 0 InChI=1S/C32H52N4O4/c1-33(31(37)39-29-21-17-19-27(25-29)35(3,4)5)23-15-13-11-9-10-12-14-16-24-34(2)32(38)40-30-22-18-20-28(26-30)36(6,7)8/h17-22,25-26H,9-16,23-24H2,1-8H3/q+2 CN(CCCCCCCCCCN(C)C(=O)OC1=CC(=CC=C1)[N+](C)(C)C)C(=O)OC1=CC(=CC=C1)[N+](C)(C)C 18 RWZVPVOZTJJMNU-UHFFFAOYSA-N OFM 3432 C9H6I3NO3 556.864 63 1.91 -4 85-36-9 66.4 1 acetrizoic acid " -INDIGO-08151712112D 16 16 0 0 0 0 0 0 0 0999 V2000 -0.3562 -4.0370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -5.2734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -3.2120 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.2120 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -0.7370 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 M END " An iodinated radiographic contrast medium used as acetrizoate sodium in HYSTEROSALPINGOGRAPHY. f 6 1 2 0 3 2 2 NA 4 2 InChI=1S/C9H6I3NO3/c1-3(14)13-8-5(11)2-4(10)6(7(8)12)9(15)16/h2H,1H3,(H,13,14)(H,15,16) CC(=O)NC1=C(I)C(C(O)=O)=C(I)C=C1I 9 GNOGSFBXBWBTIG-UHFFFAOYSA-N OFM 4883 C43H52N4O5 704.912 5100 7.57 -5.34 3371-85-5 99.89 2 voacamine " -INDIGO-08151712112D 60 68 0 0 1 0 0 0 0 0999 V2000 3.9874 3.0129 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8037 3.8172 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7307 2.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3065 2.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3827 2.4517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0155 4.0604 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3182 4.4621 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0 3.6570 4.4605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4740 3.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8414 1.8374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8072 1.5953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1307 2.2903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5943 2.6949 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4107 3.4992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4543 4.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0987 4.7151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9895 2.1337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1432 4.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0441 2.4165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6576 3.8172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6531 1.6901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1263 0.8346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9636 2.8895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 4.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8687 2.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0869 0.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3024 1.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9114 1.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1271 1.7641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3452 0.3112 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5180 2.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1362 0.0768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6687 -0.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4969 0.9535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4463 -0.6877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7675 0.6079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8491 -2.1900 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2691 -0.6291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0418 -1.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4677 0.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1854 -1.4245 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8846 -3.7717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1898 -2.2226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8633 -1.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6731 -2.1499 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2605 0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3790 -1.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9837 -0.7960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1133 -4.0644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5748 -4.2236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6560 -0.9731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2178 -3.7068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3324 -2.1179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8547 -0.1723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8247 -1.8610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1270 -0.4644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9812 -4.8788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7169 -3.7410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0140 -3.9232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0183 -1.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 1 0 0 0 3 9 2 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 2 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 6 0 0 0 6 16 1 1 0 0 0 7 17 1 0 0 0 0 7 18 1 6 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 23 1 1 0 0 0 15 24 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 19 25 1 0 0 0 0 21 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 34 1 1 0 0 0 32 35 2 0 0 0 0 32 36 1 0 0 0 0 33 37 1 0 0 0 0 35 38 1 0 0 0 0 35 39 1 0 0 0 0 36 40 1 0 0 0 0 37 41 1 0 0 0 0 37 42 1 0 0 0 0 37 43 1 6 0 0 0 38 40 2 0 0 0 0 38 44 1 0 0 0 0 39 45 1 0 0 0 0 40 46 1 0 0 0 0 41 45 1 0 0 0 0 41 47 1 6 0 0 0 41 48 1 1 0 0 0 42 49 2 0 0 0 0 42 50 1 0 0 0 0 44 51 2 0 0 0 0 45 52 1 0 0 0 0 45 53 1 1 0 0 0 46 54 2 0 0 0 0 47 55 1 0 0 0 0 47 56 2 0 0 0 0 49 57 1 0 0 0 0 49 58 1 0 0 0 0 50 52 1 0 0 0 0 51 54 1 0 0 0 0 52 59 1 0 0 0 0 55 60 1 0 0 0 0 M END " f 16 23 4 0 0 2 7 NA 9 2 InChI=1S/C43H52N4O5/c1-7-24-15-23-20-43(42(49)52-6)39-27(13-14-47(21-23)40(24)43)29-19-36(50-4)30(17-34(29)45-39)31-16-28-25(8-2)22-46(3)35(37(28)41(48)51-5)18-32-26-11-9-10-12-33(26)44-38(31)32/h8-12,17,19,23-24,28,31,35,37,40,44-45H,7,13-16,18,20-22H2,1-6H3/b25-8+/t23-,24+,28+,31-,35+,37+,40+,43-/m1/s1 CC[C@H]1C[C@H]2CN3CCC4=C(NC5=C4C=C(OC)C(=C5)[C@H]4C[C@@H]5[C@@H]([C@H](CC6=C4NC4=C6C=CC=C4)N(C)C\C5=C/C)C(=O)OC)[C@](C2)([C@H]13)C(=O)OC 48 VCMIRXRRQJNZJT-KANKAIPDSA-N 5067 C22H25ClO7 436.89 5270 3.19 -3.57 1210344-57-2 108.61 0 ertugliflozin -gliflozin " -INDIGO-01021810582D 30 33 0 0 0 0 0 0 0 0999 V2000 -3.3389 -0.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0533 -0.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0533 -1.4092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3389 -1.8217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6244 -1.4092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6244 -0.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7678 -0.1717 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9099 -1.8217 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9099 -0.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1955 -0.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4810 -0.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1955 -1.4092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4810 -1.8217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2335 -1.4092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2335 -0.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9479 -1.8217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6624 -1.4092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3769 -1.8217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4823 1.0659 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1967 0.6533 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1967 -0.1717 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4823 -0.5842 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7678 0.6533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0533 0.2408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7678 1.4784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8948 1.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7153 1.6941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9112 -0.5842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9112 1.0658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4823 -1.4092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 2 1 1 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 11 15 2 0 0 0 0 11 10 1 0 0 0 0 10 12 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 19 23 1 0 0 0 0 22 7 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 6 0 0 0 19 25 1 6 0 0 0 25 24 1 0 0 0 0 19 26 1 1 0 0 0 26 27 1 0 0 0 0 21 28 1 1 0 0 0 20 29 1 6 0 0 0 22 30 1 6 0 0 0 M END " SGLT2 is the predominant transporter responsible for reabsorption of glucose from the glomerular filtrate back into the circulation. Ertugliflozin is an inhibitor of SGLT2. By inhibiting SGLT2, ertugliflozin reduces renal reabsorption of filtered glucose and lowers the renal threshold for glucose, and thereby increases urinary glucose excretion. f 12 10 0 0 1 0 6 NA 7 4 InChI=1S/C22H25ClO7/c1-2-28-16-6-3-13(4-7-16)9-14-10-15(5-8-17(14)23)22-20(27)18(25)19(26)21(11-24,30-22)12-29-22/h3-8,10,18-20,24-27H,2,9,11-12H2,1H3/t18-,19-,20+,21-,22-/m0/s1 CCOC1=CC=C(CC2=CC(=CC=C2Cl)[C@]23OC[C@](CO)(O2)[C@@H](O)[C@H](O)[C@H]3O)C=C1 21 MCIACXAZCBVDEE-CUUWFGFTSA-N ONP 3433 C21H27N5O9S2 557.59 555 0.9 -4.04 87239-81-4 180.97 2 cefpodoxime proxetil 17 cef- " -INDIGO-08151712112D 38 40 0 0 0 0 0 0 0 0999 V2000 1.4248 -5.9141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7185 -6.3379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -6.3256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -5.0892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7185 -7.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7083 -4.6756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -4.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 -7.5744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -7.5744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7083 -3.8506 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1167 -4.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 -5.0892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -3.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7104 -7.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1167 -3.8506 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4248 -3.4392 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7001 -5.2591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5682 -4.6756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4166 -7.5867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7104 -6.3379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8291 -3.4392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2826 -5.0892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1311 -7.1752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8291 -2.6142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8373 -7.5989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1311 -6.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0287 -1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1146 -2.2007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8537 -1.9202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3143 -1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5682 -2.3337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6612 -2.0123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0481 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2826 -1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0225 -1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2170 -0.7370 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8107 -1.7503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7083 -3.0257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 10 6 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 15 10 1 0 0 0 0 10 16 1 0 0 0 0 10 38 1 6 0 0 0 15 11 1 0 0 0 0 11 17 2 0 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 14 19 1 0 0 0 0 14 20 2 0 0 0 0 15 21 1 1 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 21 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 24 28 2 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 2 0 0 0 0 31 34 1 0 0 0 0 32 35 2 0 0 0 0 33 36 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 M END " Prodrug for cefpodoxime f 3 11 7 0 0 5 13 NA 14 2 InChI=1S/C21H27N5O9S2/c1-9(2)33-21(30)35-10(3)34-19(29)15-11(6-31-4)7-36-18-14(17(28)26(15)18)24-16(27)13(25-32-5)12-8-37-20(22)23-12/h8-10,14,18H,6-7H2,1-5H3,(H2,22,23)(H,24,27)/b25-13-/t10?,14-,18-/m1/s1 COCC1=C(N2[C@H](SC1)[C@H](NC(=O)C(=N/OC)\C1=CSC(N)=N1)C2=O)C(=O)OC(C)OC(=O)OC(C)C 23 9 LTINZAODLRIQIX-FBXRGJNPSA-N OFP 4884 5101 552858-79-4 galsulfase 1 -ase a recombinant form of N-acetylgalactosamine-4-sulfatase f NA 1 4885 5102 12211-28-8 sutilains used in treatment of burns; derived from filtration of cultures of a strain of Bacillus subtilis f NA 3435 C10H9I3O3 557.892 3812 5.2 -4.71 554-24-5 46.53 2 phenobutiodil -io- " -INDIGO-08151712112D 16 16 0 0 0 0 0 0 0 0999 V2000 0.3562 -3.4116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.5016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -2.1751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.0901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.0901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -4.2366 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.7616 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.7616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -2.1751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.7616 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 2 0 0 0 0 12 15 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 M END " t 6 3 1 0 3 1 4 NA 3 1 InChI=1S/C10H9I3O3/c1-2-8(10(14)15)16-9-6(12)3-5(11)4-7(9)13/h3-4,8H,2H2,1H3,(H,14,15) CCC(OC1=C(I)C=C(I)C=C1I)C(O)=O 7 VYAGDYWTCWDKIS-UHFFFAOYSA-N 3436 C26H25F3N6O5 558.518 102 -2.36 -4.16 146961-76-4 157.96 2 alatrofloxacin -floxacin " -INDIGO-08151712112D 42 46 0 0 0 0 0 0 0 0999 V2000 3.5681 -6.5204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5681 -5.6959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 -5.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2801 -5.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 -4.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1441 -5.6959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9941 -5.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2801 -4.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5681 -4.0346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1441 -4.0346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4301 -5.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7081 -5.2806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9941 -6.5163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5681 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4301 -4.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7161 -5.6918 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8541 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2842 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7161 -4.0366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1400 -3.2101 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8541 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2842 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7161 -3.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 -4.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5681 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -3.2121 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7120 -4.0366 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5681 -0.7365 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -3.6254 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1380 -3.2121 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8520 -3.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5661 -3.2121 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8520 -4.4499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5661 -2.2198 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2801 -3.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2801 -1.8065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9941 -2.2198 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2801 -0.9820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7102 -1.8065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9941 -3.0443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9248 -2.4162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1232 -4.7506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 2 0 0 0 0 8 9 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 21 25 2 0 0 0 0 22 25 1 0 0 0 0 26 23 1 0 0 0 0 27 24 1 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 29 26 1 0 0 0 0 26 41 1 6 0 0 0 29 27 1 0 0 0 0 27 42 1 6 0 0 0 29 30 1 6 0 0 0 30 31 1 0 0 0 0 32 31 1 0 0 0 0 31 33 2 0 0 0 0 32 34 1 0 0 0 0 32 35 1 6 0 0 0 34 36 1 0 0 0 0 37 36 1 0 0 0 0 36 38 2 0 0 0 0 37 39 1 0 0 0 0 37 40 1 1 0 0 0 M END " prodrug of trovafloxacin f 11 9 6 0 3 4 7 NA 11 4 InChI=1S/C26H25F3N6O5/c1-10(30)24(37)31-11(2)25(38)32-20-14-7-34(8-15(14)20)23-18(29)6-13-21(36)16(26(39)40)9-35(22(13)33-23)19-4-3-12(27)5-17(19)28/h3-6,9-11,14-15,20H,7-8,30H2,1-2H3,(H,31,37)(H,32,38)(H,39,40)/t10-,11-,14-,15+,20+/m0/s1 C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H]1[C@H]2CN(C[C@@H]12)C1=C(F)C=C2C(=O)C(=CN(C3=C(F)C=C(F)C=C3)C2=N1)C(O)=O 30 UUZPPAMZDFLUHD-VUJLHGSVSA-N OFM 3437 C29H30N6O6 558.595 1985 3.54 -4.88 144689-63-4 154.34 2 olmesartan medoxomil 236 -sartan " -INDIGO-08151712112D 41 45 0 0 0 0 0 0 0 0999 V2000 3.9188 -2.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2043 -2.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2043 -3.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9188 -3.9482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6332 -3.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6332 -2.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9188 -1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4898 -2.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4898 -1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7753 -1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0608 -1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0608 -2.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7753 -2.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3464 -1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3681 -1.4732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1218 -1.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6738 -1.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2613 -2.4652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4544 -2.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2933 -0.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1587 -2.8457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4943 -1.6645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9792 -2.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8298 -0.9108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3193 -1.6645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6803 0.2213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0780 -0.0758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1166 0.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 0.5912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5148 0.4621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8894 1.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3060 1.7805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5710 1.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 1.3262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1641 1.7806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0128 -3.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6003 -4.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5862 -0.9883 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3313 -0.2037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5062 -0.2037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2513 -0.9883 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 19 21 1 0 0 0 0 17 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 20 26 1 0 0 0 0 20 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 29 30 1 0 0 0 0 29 33 2 0 0 0 0 31 34 2 0 0 0 0 33 35 1 0 0 0 0 21 36 1 0 0 0 0 36 37 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 7 38 2 0 0 0 0 7 41 1 0 0 0 0 M END " Olmesartan blocks the vasoconstrictor effects of angiotensin II by selectively blocking the binding of angiotensin II to the AT1 receptor in vascular smooth muscle. f 16 9 4 0 0 2 11 NA 12 2 InChI=1S/C29H30N6O6/c1-5-8-23-30-25(29(3,4)38)24(27(36)39-16-22-17(2)40-28(37)41-22)35(23)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)26-31-33-34-32-26/h6-7,9-14,38H,5,8,15-16H2,1-4H3,(H,31,32,33,34) CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(=O)OCC1=C(C)OC(=O)O1)C(C)(C)O 30 100 UQGKUQLKSCSZGY-UHFFFAOYSA-N OFP 5602 C41H44N4O10S 784.88 5398 3.67 -4.08 497871-47-3 164.28 2 lurbinectedin " -INDIGO-07192114512D 56 65 0 0 1 0 0 0 0 0999 V2000 8.3198 3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6353 3.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6920 4.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0075 4.9561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2664 4.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4860 4.8613 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1236 5.6025 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4483 5.1285 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5117 5.8679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7020 5.7096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1601 6.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4278 7.1120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2375 7.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7794 6.6483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1492 7.1715 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3913 6.3828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1324 6.7453 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9128 6.4775 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2752 5.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4014 5.4911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2227 5.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0812 7.5687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4898 7.6673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6649 7.6808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9897 7.2068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3302 7.7026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7219 6.4265 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9640 5.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6234 5.1420 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2978 5.7188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4729 5.7323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 6.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4963 7.1611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3212 7.1476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2052 4.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8646 4.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5399 4.9302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7649 3.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0059 3.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3465 3.8098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4461 4.6288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4126 3.4867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5123 2.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3371 8.0893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5891 8.4371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0271 7.8331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3504 6.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 4.9293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9762 4.3072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7859 4.4655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7085 3.5269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2097 3.7706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8942 3.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8376 2.4869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5220 2.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4686 3.4081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 1 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 9 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 1 6 0 0 0 7 16 1 6 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 4 19 1 0 0 0 0 18 20 1 1 0 0 0 6 20 1 1 0 0 0 20 21 1 0 0 0 0 17 22 1 1 0 0 0 15 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 8 29 1 0 0 0 0 27 30 1 1 0 0 0 30 31 4 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 27 34 1 0 0 0 0 31 35 4 0 0 0 0 35 36 4 0 0 0 0 36 37 4 0 0 0 0 30 37 4 0 0 0 0 36 38 4 0 0 0 0 38 39 4 0 0 0 0 39 40 4 0 0 0 0 40 41 4 0 0 0 0 35 41 4 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 13 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 12 46 1 0 0 0 0 11 47 1 0 0 0 0 10 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 5 52 4 0 0 0 0 52 53 4 0 0 0 0 2 53 4 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 52 56 1 0 0 0 0 M STY 1 1 DAT M SLB 1 1 1 M SAL 1 1 37 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DA ALL 1 1 M SED 1 IMPL_H1 M END " Lurbinectedin is an alkylating drug that binds guanine residues in the minor groove of DNA, forming adducts and resulting in a bending of the DNA helix towards the major groove. Adduct formation triggers a cascade of events that can affect the subsequent activity of DNA binding proteins, including some transcription factors, and DNA repair pathways, resulting in perturbation of the cell cycle and eventual cell death. f 20 19 2 0 0 2 4 NA 14 4 InChI=1S/C41H44N4O10S/c1-17-11-20-12-25-39(48)45-26-14-52-40(49)41(38-22(9-10-42-41)23-13-21(50-5)7-8-24(23)43-38)15-56-37(31(45)30(44(25)4)27(20)32(47)33(17)51-6)29-28(26)36-35(53-16-54-36)18(2)34(29)55-19(3)46/h7-8,11,13,25-26,30-31,37,39,42-43,47-48H,9-10,12,14-16H2,1-6H3/t25-,26-,30+,31+,37+,39-,41+/m0/s1 CC1=CC2=C([C@@H]3[C@@H]4[C@H]5C6=C(C(=C7C(=C6[C@@H](N4[C@H]([C@H](C2)N3C)O)COC(=O)[C@@]8(CS5)C9=C(CCN8)C2=C(N9)C=CC(=C2)OC)OCO7)C)OC(=O)C)C(=C1OC)O 53 YDDMIZRDDREKEP-HWTBNCOESA-N ONP 5603 C24H44O6 428.61 5399 8.38 -6.01 620-67-7 78.9 1 triheptanoin " -INDIGO-07192114512D 30 29 0 0 0 0 0 0 0 0999 V2000 9.1855 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9000 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6145 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3289 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0434 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7579 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4724 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4724 6.9533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1868 5.7158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9013 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6158 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3302 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0447 5.7158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7592 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7592 6.9533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4737 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1881 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9026 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6171 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3315 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0460 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6158 4.8908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9013 4.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1868 4.8908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9013 3.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1868 3.2408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1868 2.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4724 2.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4724 1.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7579 0.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 11 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 M END " Triheptanoin is a medium-chain triglyceride consisting of three odd-chain 7-carbon length fatty acids (heptanoate) that provide a source of calories and fatty acids to bypass the long-chain FAOD enzyme deficiencies for energy production and replacement f 0 21 3 0 0 3 23 NA 6 0 InChI=1S/C24H44O6/c1-4-7-10-13-16-22(25)28-19-21(30-24(27)18-15-12-9-6-3)20-29-23(26)17-14-11-8-5-2/h21H,4-20H2,1-3H3 CCCCCCC(=O)OCC(COC(=O)CCCCCC)OC(=O)CCCCCC 3 PJHKBYALYHRYSK-UHFFFAOYSA-N ONP 3438 C33H35FN2O5 558.65 257 4.46 -5.95 134523-00-5 111.79 1 atorvastatin 483 -vastatin " -INDIGO-08151712112D 41 44 0 0 0 0 0 0 0 0999 V2000 -1.1786 -0.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8460 -0.8733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5911 -1.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7661 -1.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5111 -0.8733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0760 -2.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2811 -2.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8965 -2.2391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3814 -2.9066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0459 -3.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2254 -3.7465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7404 -3.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6167 -3.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1318 -3.7465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6887 -3.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0243 -2.9066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5393 -2.2391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1786 0.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4641 0.8491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8930 0.8491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5605 -0.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2749 -0.8733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5605 0.3642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2033 -0.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9178 -0.8733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9894 -0.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9894 0.3642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7039 0.7767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4184 0.3642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4184 -0.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7039 -0.8733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6323 -0.4608 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3467 -0.8733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6323 0.3642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0612 -0.4608 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7757 -0.8733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0612 0.3642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7757 0.7767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7757 1.6017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4902 0.3642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1736 -4.3277 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 7 13 2 0 0 0 0 7 17 1 0 0 0 0 1 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 2 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 5 24 1 0 0 0 0 24 25 1 0 0 0 0 22 26 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 26 27 1 0 0 0 0 26 31 2 0 0 0 0 25 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 1 0 0 0 33 35 1 0 0 0 0 35 36 1 6 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 15 41 1 0 0 0 0 M END " A pyrrole and heptanoic acid derivative, HYDROXYMETHYLGLUTARYL-COA REDUCTASE INHIBITOR (statin), and ANTICHOLESTEREMIC AGENT that is used to reduce serum levels of LDL-CHOLESTEROL; APOLIPOPROTEIN B; and TRIGLYCERIDES. It is used to increase serum levels of HDL-CHOLESTEROL in the treatment of HYPERLIPIDEMIAS, and for the prevention of CARDIOVASCULAR DISEASES in patients with multiple risk factors. f 22 9 2 0 1 2 12 NA 7 4 InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1 CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1 26 246 XUKUURHRXDUEBC-KAYWLYCHSA-N OFP 3439 C25H29BrF2O7 559.401 1354 3.25 -4.52 57781-14-3 106.97 1 halopredone acetate -pred- " -INDIGO-08151712112D 37 40 0 0 0 0 0 0 0 0999 V2000 -0.3583 -4.0483 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -3.2231 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3543 -3.6388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0709 -3.6388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3583 -2.3897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0669 -3.2231 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3543 -4.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0709 -2.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0709 -4.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7836 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -1.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -2.3897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4941 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -4.8858 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7836 -4.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -1.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -1.9740 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4941 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -5.7111 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -4.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 -3.2251 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 -4.8817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2108 -1.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -2.8136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -4.0483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9248 -0.7355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6397 -1.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9240 0.0895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2106 -1.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9251 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2106 -2.7999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 30 1 1 0 0 0 4 8 1 1 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 1 0 0 0 5 12 1 0 0 0 0 13 6 1 0 0 0 0 6 14 1 0 0 0 0 6 31 1 6 0 0 0 15 7 1 0 0 0 0 15 9 1 0 0 0 0 9 16 2 0 0 0 0 10 17 2 0 0 0 0 13 12 1 0 0 0 0 13 18 1 1 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 1 0 0 0 16 22 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 1 0 0 0 19 25 1 6 0 0 0 22 26 2 0 0 0 0 24 27 1 0 0 0 0 24 28 2 0 0 0 0 27 29 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 25 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 M END " f 0 17 8 0 3 4 6 NA 7 1 InChI=1S/C25H29BrF2O7/c1-12(29)34-11-21(33)24(35-13(2)30)6-5-14-15-7-18(27)16-8-19(31)17(26)9-23(16,4)25(15,28)20(32)10-22(14,24)3/h8-9,14-15,18,20,32H,5-7,10-11H2,1-4H3/t14-,15-,18+,20-,22-,23-,24-,25-/m0/s1 CC(=O)OCC(=O)[C@]1(CC[C@H]2[C@@H]3C[C@@H](F)C4=CC(=O)C(Br)=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)OC(C)=O 26 YCISZOVUHXIOFY-HKXOFBAYSA-N 3440 C23H24N6O7S2 560.6 2509 -1.54 -4.16 65761-24-2 171.13 2 sulfamazone sulfa- " -INDIGO-08151712112D 38 41 0 0 0 0 0 0 0 0999 V2000 1.8322 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1177 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8322 -2.3870 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5466 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4033 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4187 -1.6705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0072 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5466 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2283 -3.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7841 -4.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4033 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3112 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2283 -2.2928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8834 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2989 -5.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6152 -4.3952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3112 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0277 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5979 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0881 -5.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0277 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5979 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3103 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7421 -1.9734 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3103 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0268 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4566 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3286 -1.2590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1536 -1.2590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0268 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1710 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8834 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1710 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5999 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8834 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5999 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3144 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0288 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 23 26 2 0 0 0 0 24 27 1 0 0 0 0 24 28 2 0 0 0 0 24 29 2 0 0 0 0 25 30 2 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 2 0 0 0 0 34 36 2 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 M END " t 16 4 3 0 0 1 8 NA 13 3 InChI=1S/C23H24N6O7S2/c1-15-21(23(30)29(28(15)2)17-7-5-4-6-8-17)22(38(33,34)35)24-16-9-11-18(12-10-16)37(31,32)27-19-13-14-20(36-3)26-25-19/h4-14,22,24H,1-3H3,(H,25,27)(H,33,34,35) COC1=CC=C(NS(=O)(=O)C2=CC=C(NC(C3=C(C)N(C)N(C3=O)C3=CC=CC=C3)S(O)(=O)=O)C=C2)N=N1 29 BGLHAKAJGYLSOX-UHFFFAOYSA-N 3469 C32H41N5O5 575.71 3183 5.5 -3.26 20315-46-2 118.21 2 beta-Ergocryptine -erg- " -INDIGO-08151712112D 45 51 0 0 0 0 0 0 0 0999 V2000 1.9878 -2.8886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1628 -2.8886 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3378 -2.8906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5743 -2.1762 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5743 -3.6031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3378 -4.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0737 -2.1741 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1628 -1.4576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3993 -2.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1628 -4.3155 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2457 -4.9010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9008 -2.1741 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3378 -1.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5743 -0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3993 -0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1628 -5.4762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9878 -4.3155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3123 -1.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3123 -2.8886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0614 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4483 -5.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3993 -3.6031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3993 -5.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2661 -5.4762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4483 -6.7148 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2641 -7.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1608 -7.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2641 -7.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1608 -7.9615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9765 -8.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4483 -8.3771 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8752 -8.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9765 -9.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6889 -7.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4483 -9.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2641 -9.6239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6889 -9.6239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4014 -8.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2641 -10.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6889 -10.4571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4014 -9.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4483 -7.5521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -2.6941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7493 -2.1762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1373 -1.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 7 3 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 44 1 6 0 0 0 10 5 1 0 0 0 0 10 6 1 0 0 0 0 6 11 2 0 0 0 0 12 7 1 0 0 0 0 7 13 1 6 0 0 0 7 43 1 6 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 1 0 0 0 10 17 1 6 0 0 0 12 18 1 0 0 0 0 12 19 1 1 0 0 0 13 20 2 0 0 0 0 14 15 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 21 24 2 0 0 0 0 25 21 1 1 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 31 28 1 0 0 0 0 31 29 1 0 0 0 0 29 32 1 0 0 0 0 30 33 2 0 0 0 0 30 34 1 0 0 0 0 31 35 1 0 0 0 0 31 42 1 1 0 0 0 33 36 1 0 0 0 0 33 37 1 0 0 0 0 34 38 2 0 0 0 0 35 36 1 0 0 0 0 36 39 2 0 0 0 0 37 40 1 0 0 0 0 37 41 2 0 0 0 0 38 41 1 0 0 0 0 39 40 1 0 0 0 0 18 45 1 0 0 0 0 M END " f 8 19 5 0 0 3 5 NA 10 3 InChI=1S/C32H41N5O5/c1-6-18(4)27-29(39)36-12-8-11-25(36)32(41)37(27)30(40)31(42-32,17(2)3)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-24(22)35(5)16-20/h7,9-10,13,15,17-18,20,24-25,27,33,41H,6,8,11-12,14,16H2,1-5H3,(H,34,38)/t18-,20+,24+,25-,27-,31+,32-/m0/s1 CC[C@H](C)[C@@H]1N2C(=O)[C@](NC(=O)[C@H]3CN(C)[C@@H]4CC5=CNC6=CC=CC(=C56)C4=C3)(O[C@@]2(O)[C@@H]2CCCN2C1=O)C(C)C 37 YYWXOXLDOMRDHW-SDMXVIBFSA-N 3726 C52H79N5O12 966.227 2949 7.55 -5.33 221877-54-9 218.8 3 zotarolimus -rolimus " -INDIGO-08151712112D 72 76 0 0 0 0 0 0 0 0999 V2000 3.9732 -3.1569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6872 -2.7436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2591 -2.7436 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2591 -1.9191 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5451 -3.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5451 -1.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9732 -1.5078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 -2.7436 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8291 -1.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2391 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6258 -2.0111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1150 -3.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0698 -0.7365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3092 -1.5078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4010 -2.7436 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4010 -1.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3130 -3.1569 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0250 -2.7395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3130 -3.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7370 -3.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3989 -4.4028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7370 -2.3323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4592 -2.7415 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1130 -3.9895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3989 -5.2334 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1712 -3.1569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4592 -1.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3151 -5.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1130 -5.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1712 -3.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8831 -2.7415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1712 -1.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1130 -6.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8852 -3.5763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8831 -4.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8831 -1.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3969 -6.8927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8250 -6.8947 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5972 -3.9916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8831 -5.2355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5390 -6.4835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8250 -7.7274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8831 -6.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1712 -5.6508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5951 -5.6508 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1109 -8.1386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -8.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1712 -6.4815 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3092 -5.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5951 -6.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3969 -7.7274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2510 -7.7295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -8.9734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4592 -6.8968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8831 -6.8968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2510 -9.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8250 -9.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4592 -7.7274 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2296 -10.2214 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1732 -8.1407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7472 -8.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6020 -10.9559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3969 -10.2214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8872 -7.7274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0332 -7.7315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7472 -8.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3212 -10.6367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0332 -9.3907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0332 -10.2214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4592 -3.5660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4010 -3.5681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1712 -7.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 6 0 0 0 4 3 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 6 0 0 0 8 5 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 6 0 0 0 10 13 2 0 0 0 0 11 14 2 0 0 0 0 15 12 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 6 0 0 0 17 15 1 6 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 71 1 1 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 23 20 1 0 0 0 0 21 24 2 0 0 0 0 25 21 1 0 0 0 0 23 26 1 0 0 0 0 23 27 1 0 0 0 0 23 70 1 6 0 0 0 25 28 1 1 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 26 31 1 0 0 0 0 27 32 1 0 0 0 0 29 33 2 0 0 0 0 30 34 2 0 0 0 0 30 35 1 0 0 0 0 31 36 1 0 0 0 0 32 36 1 0 0 0 0 33 37 1 0 0 0 0 38 33 1 0 0 0 0 35 39 2 0 0 0 0 40 35 1 0 0 0 0 38 41 1 1 0 0 0 42 38 1 0 0 0 0 40 43 1 1 0 0 0 40 44 1 0 0 0 0 45 40 1 0 0 0 0 42 46 1 6 0 0 0 42 47 1 0 0 0 0 48 44 1 0 0 0 0 45 49 1 1 0 0 0 45 50 1 0 0 0 0 46 51 1 0 0 0 0 47 52 2 0 0 0 0 53 47 1 0 0 0 0 48 54 1 0 0 0 0 48 55 1 0 0 0 0 48 72 1 1 0 0 0 50 55 1 0 0 0 0 53 56 1 6 0 0 0 53 57 1 0 0 0 0 58 54 1 0 0 0 0 59 57 1 0 0 0 0 58 60 1 1 0 0 0 58 61 1 0 0 0 0 59 62 1 6 0 0 0 59 63 1 0 0 0 0 60 64 1 0 0 0 0 61 65 1 0 0 0 0 61 66 2 0 0 0 0 63 67 2 0 0 0 0 66 68 1 0 0 0 0 67 69 1 0 0 0 0 68 69 2 0 0 0 0 M END " synthetic analog of rapamycin f 1 38 13 0 0 5 7 NA 17 2 InChI=1S/C52H79N5O12/c1-31-16-12-11-13-17-32(2)43(65-8)28-39-21-19-37(7)52(64,69-39)49(61)50(62)56-23-15-14-18-41(56)51(63)68-44(34(4)26-38-20-22-40(45(27-38)66-9)57-30-53-54-55-57)29-42(58)33(3)25-36(6)47(60)48(67-10)46(59)35(5)24-31/h11-13,16-17,25,30-31,33-35,37-41,43-45,47-48,60,64H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,32-17+,36-25+/t31-,33-,34-,35-,37-,38+,39+,40+,41+,43+,44+,45-,47-,48+,52-/m1/s1 CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)OC)CC[C@@H]1N1C=NN=N1 35 CGTADGCBEXYWNE-JUKNQOCSSA-N 3441 C25H48N6O8 560.693 792 -0.18 -3.75 70-51-9 205.84 3 deferoxamine 11 " -INDIGO-08151712112D 39 38 0 0 0 0 0 0 0 0999 V2000 -2.1448 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8597 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -1.5630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1448 -2.8003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5746 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2895 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0044 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2895 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7194 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4343 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1448 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1492 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8597 -1.5630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8662 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5746 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5811 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2895 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5746 -2.8003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2959 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0065 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0109 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2959 -2.8003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7214 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7258 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0109 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4363 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7214 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1512 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4363 -2.8003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8662 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5811 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2959 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0109 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7258 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 26 30 2 0 0 0 0 28 31 1 0 0 0 0 28 32 2 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 M END " Natural product isolated from Streptomyces pilosus. It forms iron complexes and is used as a chelating agent, particularly in the mesylate form. f 0 20 5 0 0 5 23 NA 14 6 InChI=1S/C25H48N6O8/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26/h37-39H,2-20,26H2,1H3,(H,27,33)(H,28,34) CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN 10 6 UBQYURCVBFRUQT-UHFFFAOYSA-N OFP 3445 C34H34N4O4 562.67 3500 8.36 -4.4 553-12-8 131.96 2 protoporphyrin " -INDIGO-08151712112D 42 46 0 0 0 0 0 0 0 0999 V2000 1.9497 -2.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6645 -2.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2329 -2.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3792 -2.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 -3.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7086 -1.9743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0940 -2.5006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3792 -1.2636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2329 -3.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0082 -3.2154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8233 -1.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0082 -2.3880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 -4.6469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7271 -1.9743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2370 -5.3637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -4.6469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4438 -2.3839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9518 -5.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7148 -5.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -5.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1566 -1.9743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4438 -3.2092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6665 -5.3637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8151 -6.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7168 -5.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1566 -1.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6665 -2.5109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2549 -3.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3813 -5.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4336 -5.4764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8713 -0.7373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4857 -2.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6665 -3.9383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0960 -5.3637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3813 -6.6028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4336 -4.6510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1443 -5.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2590 -4.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2590 -6.7052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6665 -5.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3813 -5.7795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0960 -5.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 9 13 2 0 0 0 0 10 12 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 21 27 2 0 0 0 0 22 28 2 0 0 0 0 23 29 1 0 0 0 0 25 30 2 0 0 0 0 26 31 2 0 0 0 0 27 28 1 0 0 0 0 27 32 1 0 0 0 0 28 33 1 0 0 0 0 29 34 1 0 0 0 0 29 35 2 0 0 0 0 30 36 1 0 0 0 0 30 37 1 0 0 0 0 33 38 2 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 M END " f 20 8 6 0 0 2 8 NA 8 4 InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,35,38H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- CC1=C2NC(\C=C3/N=C(/C=C4\N\C(=C/C5=N/C(=C\2)/C(C=C)=C5C)C(C=C)=C4C)C(C)=C3CCC(O)=O)=C1CCC(O)=O 32 KSFOVUSSGSKXFI-UJJXFSCMSA-N 3446 C28H34O8S2 562.69 3171 1.56 -4.99 92761-26-7 142.88 1 ecamsule 20 " -INDIGO-08151712112D 38 42 0 0 0 0 0 0 0 0999 V2000 4.4904 -0.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7759 -1.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7759 -2.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4904 -2.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2048 -2.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2048 -1.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0614 -2.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9193 -0.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6338 -0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3469 -2.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5933 -2.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0413 -3.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4538 -3.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2607 -3.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3874 -0.6891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9395 -0.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5270 0.6384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7200 0.4669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3134 1.4353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3238 0.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7599 -0.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2449 0.5052 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.5590 -1.4961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4217 -1.6861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2208 -3.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2641 -3.6873 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7393 -4.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6673 -4.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6260 -2.9633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9765 -3.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0309 -0.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3710 -0.2733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0891 -3.6873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1484 -4.4018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6766 -4.4018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8324 1.2196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0699 0.5052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6574 1.2196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 7 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 9 15 1 0 0 0 0 9 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 16 21 1 0 0 0 0 21 22 1 0 0 0 0 15 23 2 0 0 0 0 11 24 2 0 0 0 0 12 25 1 0 0 0 0 25 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 12 29 1 0 0 0 0 14 30 1 0 0 0 0 29 30 1 0 0 0 0 18 31 1 0 0 0 0 16 32 1 0 0 0 0 31 32 1 0 0 0 0 26 33 2 0 0 0 0 26 34 2 0 0 0 0 26 35 1 0 0 0 0 22 36 2 0 0 0 0 22 37 2 0 0 0 0 22 38 1 0 0 0 0 M END " an organic chemical agent capable of absorbing light throughout the entire UVA spectrum f 6 16 6 0 0 2 6 NA 8 2 InChI=1S/C28H34O8S2/c1-25(2)21-9-11-27(25,15-37(31,32)33)23(29)19(21)13-17-5-7-18(8-6-17)14-20-22-10-12-28(24(20)30,26(22,3)4)16-38(34,35)36/h5-8,13-14,21-22H,9-12,15-16H2,1-4H3,(H,31,32,33)(H,34,35,36) CC1(C)C2CCC1(CS(O)(=O)=O)C(=O)C2=CC1=CC=C(C=C2C3CCC(CS(O)(=O)=O)(C2=O)C3(C)C)C=C1 30 20 HEAHZSUCFKFERC-UHFFFAOYSA-N OFP 3448 C30H46NO7P 563.672 1245 7.45 -5.75 98048-97-6 110.21 2 fosinopril 55 -pril " -INDIGO-08151712112D 39 41 0 0 0 0 0 0 0 0999 V2000 -1.7974 -3.6112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0830 -3.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5119 -3.1997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7974 -4.7167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3767 -3.6235 0.0000 P 0 0 2 0 0 0 0 0 0 0 0 0 -1.1444 -5.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4791 -5.2223 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3767 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3378 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3316 -4.0493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4105 -5.9941 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1956 -4.8088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2417 -5.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3316 -4.8743 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3378 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9101 -5.2223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1956 -3.9838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3316 -5.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0441 -4.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0522 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0379 -6.1231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7524 -4.8866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0441 -3.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7647 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7524 -5.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0379 -6.9481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4791 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4586 -6.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4791 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1936 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1936 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9080 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9080 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9316 -6.6659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2739 -7.4165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7949 -8.0883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0263 -8.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3686 -7.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1104 -6.5870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 2 1 6 0 0 0 4 6 1 0 0 0 0 7 4 1 0 0 0 0 5 8 1 1 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 11 6 1 0 0 0 0 7 12 1 1 0 0 0 7 13 1 0 0 0 0 14 8 1 1 0 0 0 9 15 1 0 0 0 0 11 13 1 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 21 26 2 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 2 0 0 0 0 31 33 2 0 0 0 0 32 33 1 0 0 0 0 11 34 1 6 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 34 35 1 0 0 0 0 34 39 1 0 0 0 0 M END " A phosphinic acid-containing angiotensin-converting enzyme inhibitor that is effective in the treatment of hypertension. It is a prodrug that is converted to its active metabolite fosinoprilat. f 6 21 3 0 0 3 15 NA 8 1 InChI=1S/C30H46NO7P/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35)/t25-,26+,30+,39-/m1/s1 CCC(=O)O[C@@H](O[P@](=O)(CCCCC1=CC=CC=C1)CC(=O)N1C[C@@H](C[C@H]1C(O)=O)C1CCCCC1)C(C)C 21 30 BIDNLKIUORFRQP-XYGFDPSESA-N OFP 5224 5320 1709815-23-5 emapalumab 4 -umab Emapalumab-lzsg is a monoclonal antibody that binds to and neutralizes interferon gamma (IFNgamma). Nonclinical data suggest that IFNgamma plays a pivotal role in the pathogenesis of HLH by being hypersecreted. f NA 2 5225 5321 941577-06-6 calaspargase pegol 1 -ase L-asparaginase is an enzyme that catalyzes the conversion of the amino acid L-asparagine into aspartic acid and ammonia. The pharmacological effect of ASPARLAS is thought to be based on selective killing of leukemic cells due to depletion of plasma L-asparagine. Leukemic cells with low expression of asparagine synthetase have a reduced ability to synthesize L-asparagine, and therefore depend on an exogenous source of L-asparagine for survival. f NA 1 3451 C31H55N3O6 565.796 1012 8.54 -5.67 55726-47-1 131.69 2 enocitabine -citabine " -INDIGO-08151712112D 40 41 0 0 0 0 0 0 0 0999 V2000 7.6946 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1693 -1.4117 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9013 -2.1830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0000 -1.4117 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5539 -2.6863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1872 -2.5942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4848 -0.7447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2372 -2.1830 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4753 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1872 -3.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9513 -2.5942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4753 -1.3585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7592 -2.5942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4753 -3.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6653 -2.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7592 -3.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0452 -3.8320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3312 -3.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6172 -3.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3312 -2.5942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9031 -3.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1891 -3.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4751 -3.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7590 -3.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0450 -3.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6690 -3.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3830 -3.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0971 -3.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8111 -3.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5251 -3.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2391 -3.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9531 -3.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6672 -3.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3812 -3.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0952 -3.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8092 -3.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5232 -3.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2372 -3.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9513 -3.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6653 -3.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 1 1 0 0 0 3 6 1 0 0 0 0 4 7 1 6 0 0 0 8 4 1 0 0 0 0 8 5 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 8 11 1 1 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 13 16 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 M END " f 0 26 5 0 0 3 23 NA 9 4 InChI=1S/C31H55N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(36)32-26-22-23-34(31(39)33-26)30-29(38)28(37)25(24-35)40-30/h22-23,25,28-30,35,37-38H,2-21,24H2,1H3,(H,32,33,36,39)/t25-,28-,29+,30-/m1/s1 CCCCCCCCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O 14 SAMRUMKYXPVKPA-VFKOLLTISA-N OFP 3452 C21H41N7O11 567.597 3133 -2.79 -1.76 26086-49-7 314.36 3 desoxymycin -mycin " -INDIGO-08151712112D 41 43 0 0 0 0 0 0 0 0999 V2000 -0.0635 -6.8600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7863 -6.4606 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0635 -7.6852 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5181 -5.6886 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6177 -6.4606 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7781 -8.0968 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6491 -8.0968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1966 -5.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1734 -5.1828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3324 -6.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8553 -5.6886 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4928 -7.6831 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7802 -8.9220 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6512 -8.9220 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1966 -4.4498 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0470 -6.4606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6395 -5.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2075 -8.0968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4928 -9.3357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0655 -9.3357 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3658 -9.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9092 -4.0382 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5201 -4.0361 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0655 -10.1609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0785 -8.9220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6239 -4.4498 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9092 -3.2109 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2348 -4.4498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5201 -3.2129 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3385 -4.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6239 -2.7993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1945 -2.7993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2327 -2.7993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3385 -3.2129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0450 -4.4641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1945 -1.9740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9092 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9092 -0.7372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6239 -1.9740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5201 -4.8634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6491 -7.2715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 6 0 0 0 2 1 1 6 0 0 0 2 4 1 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 41 1 1 0 0 0 4 8 1 1 0 0 0 4 9 1 0 0 0 0 5 10 1 1 0 0 0 11 5 1 0 0 0 0 6 12 1 6 0 0 0 13 6 1 0 0 0 0 14 7 1 0 0 0 0 15 8 1 1 0 0 0 11 9 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 6 0 0 0 12 18 1 0 0 0 0 13 19 1 1 0 0 0 20 13 1 0 0 0 0 20 14 1 0 0 0 0 14 21 1 1 0 0 0 15 22 1 0 0 0 0 23 15 1 0 0 0 0 15 40 1 6 0 0 0 20 24 1 6 0 0 0 21 25 1 0 0 0 0 22 26 1 6 0 0 0 27 22 1 0 0 0 0 23 28 1 6 0 0 0 29 23 1 0 0 0 0 26 30 1 0 0 0 0 27 31 1 1 0 0 0 32 27 1 0 0 0 0 29 32 1 0 0 0 0 29 33 1 1 0 0 0 30 34 2 0 0 0 0 30 35 1 0 0 0 0 32 36 1 6 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 M END " f 0 19 2 0 0 2 9 NA 18 14 InChI=1S/C21H41N7O11/c1-5-6(3-29)16(38-18-10(26-2)14(34)11(31)7(4-30)37-18)19(36-5)39-17-9(28-21(24)25)12(32)8(27-20(22)23)13(33)15(17)35/h5-19,26,29-35H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16+,17+,18-,19-/m0/s1 CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]2NC(N)=N)O[C@@H](C)[C@@H]1CO 16 RUQATQQNXCPTLL-PQMJGINDSA-N 3453 C23H29N5O8S2 567.63 532 1.01 -4.79 105889-45-0 193.24 2 cefcapene pivoxil cef- " -INDIGO-08151712112D 40 42 0 0 0 0 0 0 0 0999 V2000 13.5667 -10.2620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8539 -10.6745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1412 -10.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8539 -11.4974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1412 -9.4370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4263 -10.6745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6287 -10.4615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1773 -11.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6953 -11.7974 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.4263 -11.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3523 -11.1536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8539 -9.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8539 -8.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5750 -10.2849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.4000 -10.2849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.4000 -9.4599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5750 -9.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9906 -8.8641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4000 -11.1099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5750 -11.1099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1127 -9.0498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8255 -9.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1127 -10.6953 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 16.8255 -10.2849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1127 -8.2248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8255 -7.8146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4000 -7.8146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5932 -9.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3058 -9.4370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3058 -10.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0208 -10.6745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.5932 -10.6745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5381 -8.2248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2508 -7.8146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9635 -8.2248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6763 -7.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9635 -9.0498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3912 -8.2248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2638 -7.0995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0888 -7.0995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 2 0 0 0 0 8 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 15 19 1 1 0 0 0 16 21 1 0 0 0 0 21 22 2 0 0 0 0 15 23 1 0 0 0 0 23 24 1 0 0 0 0 22 24 1 0 0 0 0 21 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 14 20 1 1 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 26 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 36 40 1 0 0 0 0 22 28 1 0 0 0 0 14 1 1 6 0 0 0 M END " f 3 11 9 0 0 5 13 NA 13 3 InChI=1S/C23H29N5O8S2/c1-5-6-12(13-9-38-21(24)26-13)16(29)27-14-17(30)28-15(11(7-34-22(25)33)8-37-18(14)28)19(31)35-10-36-20(32)23(2,3)4/h6,9,14,18H,5,7-8,10H2,1-4H3,(H2,24,26)(H2,25,33)(H,27,29)/b12-6-/t14-,18-/m1/s1 CC\C=C(/C(=O)N[C@H]1[C@H]2SCC(COC(N)=O)=C(N2C1=O)C(=O)OCOC(=O)C(C)(C)C)C1=CSC(N)=N1 24 WVPAABNYMHNFJG-QDVBXLKVSA-N 3454 C32H45N3O4S 567.79 1893 5.84 -5.47 159989-64-7 101.9 2 nelfinavir 4 -navir " -INDIGO-08151712112D 42 45 0 0 0 0 0 0 0 0999 V2000 -0.7247 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0102 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7247 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4392 -1.9735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7042 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4392 -2.8046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1516 -1.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4187 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4187 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7186 -3.2038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1516 -3.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8660 -1.9735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7186 -4.0288 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8660 -2.8046 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5785 -1.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -4.4424 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4330 -4.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5785 -3.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2909 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -4.0288 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -5.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2909 -2.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 -4.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7267 -5.6666 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 -5.2674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -4.0288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7267 -6.4916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 -4.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -3.2038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0102 -6.9051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4392 -6.9051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 -5.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5662 -4.0288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 -2.7923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0102 -7.7301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4392 -7.7301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2888 -4.4301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5662 -3.2038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7267 -8.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8660 -1.1485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8660 -3.6296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 5 1 0 0 0 0 4 1 1 1 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 13 7 1 0 0 0 0 15 12 1 0 0 0 0 15 13 1 0 0 0 0 13 16 1 0 0 0 0 13 41 1 6 0 0 0 14 11 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 6 0 0 0 15 19 1 0 0 0 0 15 42 1 6 0 0 0 16 20 1 0 0 0 0 17 21 1 1 0 0 0 17 22 1 0 0 0 0 19 23 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 28 31 2 0 0 0 0 28 32 1 0 0 0 0 29 33 1 0 0 0 0 29 34 1 0 0 0 0 30 35 2 0 0 0 0 31 36 1 0 0 0 0 32 37 2 0 0 0 0 34 38 1 0 0 0 0 34 39 2 0 0 0 0 35 39 1 0 0 0 0 36 40 2 0 0 0 0 37 40 1 0 0 0 0 M END " A potent HIV protease inhibitor. It is used in combination with other antiviral drugs in the treatment of HIV in both adults and children. There was some evidence of in vitro activity against SARS-CoV-2, but no clinical trial data was found to support use in the treatment of COVID-19. f 12 18 2 0 0 2 10 NA 7 4 InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1 CC1=C(C=CC=C1O)C(=O)N[C@@H](CSC1=CC=CC=C1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C 25 3 QAGYKUNXZHXKMR-HKWSIXNMSA-N OFP 1054 C16H38N2 258.493 789 -6.97 -7.67 156-74-1 0 decamethonium -ium " -INDIGO-08151712092D 18 17 0 0 0 0 0 0 0 0999 V2000 3.2181 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9330 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6479 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9330 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6479 -2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7883 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9330 -1.5630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6479 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9330 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6479 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 M CHG 2 2 1 15 1 M END " f 0 16 0 0 0 0 11 NA 2 0 InChI=1S/C16H38N2/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6/h7-16H2,1-6H3/q+2 C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C 0 MTCUAOILFDZKCO-UHFFFAOYSA-N OFM 3455 C24H28Br2N2O4 568.306 410 4.29 -6.22 54340-61-3 67.87 1 brovanexine -exine " -INDIGO-08151712112D 32 34 0 0 0 0 0 0 0 0999 V2000 0.7124 -6.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -6.9235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -6.9235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -7.7485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -6.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -6.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -7.7485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -6.9235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.6870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -6.9235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -8.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5703 -6.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -6.5120 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -7.7485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -8.9870 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.5703 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -5.6870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5703 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -1.9857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 M END " f 12 10 2 0 2 2 8 NA 6 1 InChI=1S/C24H28Br2N2O4/c1-15(29)32-21-10-9-16(12-22(21)31-3)24(30)27-23-17(11-18(25)13-20(23)26)14-28(2)19-7-5-4-6-8-19/h9-13,19H,4-8,14H2,1-3H3,(H,27,30) COC1=C(OC(C)=O)C=CC(=C1)C(=O)NC1=C(CN(C)C2CCCCC2)C=C(Br)C=C1Br 20 DQTRREPKGJIABH-UHFFFAOYSA-N 3456 C23H28N4O11S 568.55 567 1.29 -3.83 100680-33-9 198.29 2 cefuroxime pivoxetil cef- " -INDIGO-08151712112D 41 43 0 0 0 0 0 0 0 0999 V2000 2.3571 -3.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6427 -3.6536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6427 -4.4786 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3571 -4.8911 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0716 -4.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0716 -3.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8177 -4.4786 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8177 -3.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -2.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0716 -2.0036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6427 -2.0036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7861 -3.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5006 -3.6536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2150 -3.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9295 -3.6536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2150 -2.4161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2343 -3.0702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0073 -4.4786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8177 -5.3036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6427 -5.3036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4198 -5.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2448 -5.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0073 -5.9075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6573 -5.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6573 -4.4786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2448 -3.7641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6573 -3.0496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4778 -5.9938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6493 -6.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9348 -7.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3218 -6.6612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0716 -1.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7861 -0.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -0.7661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6427 0.4714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0716 0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0716 1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7861 0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7861 0.8839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7861 1.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 8 2 1 0 0 0 0 3 7 1 0 0 0 0 1 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 8 17 2 0 0 0 0 7 18 1 6 0 0 0 7 19 1 1 0 0 0 3 20 1 1 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 24 28 1 0 0 0 0 24 31 2 0 0 0 0 10 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 40 41 1 0 0 0 0 M END " f 4 11 8 0 0 6 14 NA 15 2 InChI=1S/C23H28N4O11S/c1-11(38-21(31)23(2,3)33-4)37-20(30)16-12(9-36-22(24)32)10-39-19-15(18(29)27(16)19)25-17(28)14(26-34-5)13-7-6-8-35-13/h6-8,11,15,19H,9-10H2,1-5H3,(H2,24,32)(H,25,28)/b26-14-/t11?,15-,19-/m1/s1 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(COC(N)=O)=C(N2C1=O)C(=O)OC(C)OC(=O)C(C)(C)OC)C1=CC=CO1 24 MGYPWVCKENORQX-KMMUMHRISA-N OFP 3457 C29H38ClFO8 569.06 3245 3.56 -4.81 2825-60-7 108.36 1 formocortal -cort- " -INDIGO-08151712112D 42 46 0 0 0 0 0 0 0 0999 V2000 1.1733 -1.5623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4587 -1.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1733 -0.7371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4980 -3.8555 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2559 -1.5623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7834 -4.2712 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2106 -4.2712 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4980 -3.0222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9685 -1.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2101 -3.4501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7834 -5.1025 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0709 -3.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2106 -5.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9231 -3.8555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9231 -3.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6831 -1.5623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9685 -2.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0709 -5.5181 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3583 -4.2712 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6377 -2.6106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7081 -2.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -5.1025 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0709 -6.3495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -3.8576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -5.9277 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 -5.5181 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3583 -6.7651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8375 -4.6828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 -6.3495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0668 -5.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -7.5903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0668 -6.7651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7793 -5.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -8.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7793 -6.3495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4939 -6.7631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2085 -6.3495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9231 -6.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6377 -6.3495 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7834 -5.9277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0709 -4.6930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2106 -3.4460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 5 1 0 0 0 0 4 1 1 1 0 0 0 6 4 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 1 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 42 1 1 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 2 0 0 0 0 11 13 1 0 0 0 0 11 18 1 0 0 0 0 11 40 1 6 0 0 0 19 12 1 0 0 0 0 14 15 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 18 41 1 1 0 0 0 22 19 1 0 0 0 0 19 24 1 1 0 0 0 22 25 1 6 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 26 28 1 1 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 27 29 2 0 0 0 0 27 31 1 0 0 0 0 29 32 1 0 0 0 0 30 33 1 0 0 0 0 31 34 2 0 0 0 0 32 35 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 M END " f 0 22 7 0 2 3 8 NA 8 1 InChI=1S/C29H38ClFO8/c1-16(33)37-15-23(35)29-24(38-25(2,3)39-29)12-20-21-10-17(14-32)19-11-18(36-9-8-30)6-7-26(19,4)28(21,31)22(34)13-27(20,29)5/h11,14,20-22,24,34H,6-10,12-13,15H2,1-5H3/t20-,21-,22-,24+,26-,27-,28-,29+/m0/s1 CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CC(C=O)=C4C=C(CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]21C)OCCCl 28 QNXUUBBKHBYRFW-QWAPGEGQSA-N 5604 C21H19BrN4O2 439.313 5400 2.81 -4.31 308242-62-8 69.37 0 remimazolam -azolam " -INDIGO-07192114512D 28 31 0 0 1 0 0 0 0 0999 V2000 1.6288 0.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9486 0.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7519 1.1821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8210 2.0042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0605 2.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5214 1.6996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6970 1.7318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2082 2.3964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6118 2.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9429 1.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4541 0.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3659 0.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7629 1.4587 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.4230 3.1929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1797 3.5216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9085 3.1349 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5731 3.6237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3287 3.2926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9933 3.7814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9023 4.6014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7489 3.4502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4135 3.9391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2014 3.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9806 3.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6050 4.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4503 4.8104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6712 5.0816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0467 4.5425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 2 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 10 13 1 0 0 0 0 8 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 5 16 1 0 0 0 0 16 17 1 1 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 14 23 1 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 23 28 4 0 0 0 0 M END " Remimazolam is a benzodiazepine and it binds to brain benzodiazepine sites (gamma amino butyric acid type A [GABAA] receptors), while its carboxylic acid metabolite (CNS7054) has a 300 times lower affinity for the receptor. Remimazolam, like other benzodiazepines, did not show clear selectivity between subtypes of the GABAA receptor. f 14 5 2 0 1 2 5 NA 6 0 InChI=1S/C21H19BrN4O2/c1-13-12-24-21-17(7-9-19(27)28-2)25-20(16-5-3-4-10-23-16)15-11-14(22)6-8-18(15)26(13)21/h3-6,8,10-12,17H,7,9H2,1-2H3/t17-/m0/s1 CC1=CN=C2N1C3=C(C=C(C=C3)Br)C(=N[C@H]2CCC(=O)OC)C4=CC=CC=N4 24 CYHWMBVXXDIZNZ-KRWDZBQOSA-N ONP 5605 C25H26N7O8P 583.498 5401 -1.04 -3.13 864953-29-7 182.21 2 fostemsavir -vir " -INDIGO-07192114512D 41 45 0 0 0 0 0 0 0 0999 V2000 4.1764 3.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6914 3.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9464 2.5474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6115 2.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8664 3.3320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 1.0799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2949 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 -0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5249 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7179 -1.2111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0769 -1.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8839 -1.4811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8220 -2.4373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3740 -3.0504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1191 -3.8350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3121 -4.0065 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7601 -3.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0150 -2.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0572 -4.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 -5.4042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2502 -4.9627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0047 -5.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8117 -5.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3637 -5.3057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1088 -4.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3018 -4.3496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5249 1.8646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7179 2.0361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4630 2.8207 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.2476 3.0756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3216 2.5658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2080 3.6053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 2 6 4 0 0 0 0 4 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 11 15 4 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 20 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 28 33 4 0 0 0 0 13 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 10 40 1 0 0 0 0 40 41 1 0 0 0 0 M END " Fostemsavir is a prodrug without significant biochemical or antiviral activity that is hydrolyzed to the active moiety, temsavir, which is an HIV-1 attachment inhibitor. Temsavir binds directly to the gp120 subunit within the HIV-1 envelope glycoprotein gp160 and selectively inhibits the interaction between the virus and cellular CD4 receptors, thereby preventing attachment. Additionally, temsavir can inhibit gp120-dependent post-attachment steps required for viral entry into host cells. f 15 7 3 0 0 3 8 NA 15 2 InChI=1S/C25H26N7O8P/c1-16-27-14-32(28-16)23-21-20(19(39-2)12-26-23)18(13-31(21)15-40-41(36,37)38)22(33)25(35)30-10-8-29(9-11-30)24(34)17-6-4-3-5-7-17/h3-7,12-14H,8-11,15H2,1-2H3,(H2,36,37,38) CC1=NN(C=N1)C2=NC=C(C3=C2N(C=C3C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5)COP(=O)(O)O)OC 31 SWMDAPWAQQTBOG-UHFFFAOYSA-N ONP 5607 C12H12N2 184.242 5403 2.56 -2.27 1762-34-1 25.78 0 abametapir " -INDIGO-07192114512D 14 15 0 0 0 0 0 0 0 0999 V2000 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 5 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 11 14 1 0 0 0 0 M END " Abametapir is a metalloproteinase inhibitor. Metalloproteinases have a role in physiological processes critical to egg development and survival of lice. f 10 2 0 0 0 0 1 NA 2 0 InChI=1S/C12H12N2/c1-9-3-5-11(13-7-9)12-6-4-10(2)8-14-12/h3-8H,1-2H3 CC1=CN=C(C=C1)C2=NC=C(C=C2)C 12 PTRATZCAGVBFIQ-UHFFFAOYSA-N OFM 3472 C28H42N4O9 578.663 876 4.43 -4.84 15687-09-9 180.79 2 difebarbamate -barb- " -INDIGO-08151712112D 41 42 0 0 0 0 0 0 0 0999 V2000 1.4301 -6.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7079 -7.1669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4301 -5.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4301 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -5.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1441 -5.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1441 -4.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -4.0346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -6.5081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.2703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1441 -6.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8582 -5.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -5.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8582 -6.9193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -5.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -4.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4281 -5.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -6.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 -1.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -5.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4281 -4.4458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 -2.7968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8561 -5.2703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -4.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5701 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5701 -5.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8561 -4.4458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -3.2101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2842 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2842 -5.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9982 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9982 -5.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7122 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7122 -5.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 27 32 2 0 0 0 0 28 33 1 0 0 0 0 29 34 1 0 0 0 0 29 35 2 0 0 0 0 30 36 1 0 0 0 0 33 37 1 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 39 41 1 0 0 0 0 M END " f 6 17 5 0 0 5 20 NA 13 2 InChI=1S/C28H42N4O9/c1-4-7-14-38-18-21(40-25(29)35)16-31-23(33)28(6-3,20-12-10-9-11-13-20)24(34)32(27(31)37)17-22(41-26(30)36)19-39-15-8-5-2/h9-13,21-22H,4-8,14-19H2,1-3H3,(H2,29,35)(H2,30,36) CCCCOCC(CN1C(=O)N(CC(COCCCC)OC(N)=O)C(=O)C(CC)(C1=O)C1=CC=CC=C1)OC(N)=O 19 GJJRIOLBUILIGK-UHFFFAOYSA-N 3458 C22H43N5O12 569.609 1486 -2.66 -0.96 58152-03-7 297.72 3 isepamicin -micin " -INDIGO-08151712112D 41 43 0 0 0 0 0 0 0 0999 V2000 1.1321 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4176 -1.9734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8465 -1.9734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4176 -2.7984 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2948 -1.5620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5610 -1.5620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8465 -2.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1403 -3.1976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2948 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2948 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0113 -1.9734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5610 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2754 -1.9734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5610 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1403 -4.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0113 -2.7984 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7257 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9899 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2754 -2.7984 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8526 -4.4361 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4238 -4.4361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7257 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5610 -2.0451 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7043 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9899 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2754 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5671 -4.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8526 -5.2611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5610 -2.8701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2734 -1.6357 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2815 -4.4361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2734 -3.2836 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2734 -0.8107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9899 -2.0451 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2734 -4.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9899 -2.8701 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7043 -1.6357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9878 -4.5201 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7043 -3.2836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8465 -1.1484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8465 -2.4586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 6 0 0 0 2 1 1 1 0 0 0 2 4 1 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 40 1 1 0 0 0 4 8 1 6 0 0 0 4 9 1 0 0 0 0 5 10 1 6 0 0 0 11 5 1 0 0 0 0 6 12 1 6 0 0 0 13 6 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 16 9 1 0 0 0 0 16 11 1 0 0 0 0 11 17 1 1 0 0 0 13 18 1 1 0 0 0 19 13 1 0 0 0 0 19 14 1 0 0 0 0 20 15 1 0 0 0 0 15 21 2 0 0 0 0 16 22 1 6 0 0 0 23 17 1 1 0 0 0 18 24 1 0 0 0 0 19 25 1 6 0 0 0 19 26 1 1 0 0 0 20 27 1 0 0 0 0 20 28 1 6 0 0 0 23 29 1 0 0 0 0 30 23 1 0 0 0 0 23 41 1 6 0 0 0 27 31 1 0 0 0 0 32 29 1 0 0 0 0 30 33 1 1 0 0 0 30 34 1 0 0 0 0 32 35 1 6 0 0 0 36 32 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 6 0 0 0 35 38 1 0 0 0 0 36 39 1 1 0 0 0 M END " f 0 21 1 0 0 1 9 NA 17 12 InChI=1S/C22H43N5O12/c1-22(35)6-36-20(15(33)18(22)26-2)39-17-8(27-19(34)9(28)4-23)3-7(25)16(14(17)32)38-21-13(31)12(30)11(29)10(5-24)37-21/h7-18,20-21,26,28-33,35H,3-6,23-25H2,1-2H3,(H,27,34)/t7-,8+,9-,10+,11+,12-,13+,14-,15+,16+,17-,18+,20+,21+,22-/m0/s1 CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@@H](C[C@H](N)[C@@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)NC(=O)[C@@H](O)CN)OC[C@]1(C)O 14 UDIIBEDMEYAVNG-ZKFPOVNWSA-N 3459 C4HI4N 570.677 3305 5.58 -4.15 87-58-1 15.79 2 iodol " -INDIGO-08151712112D 9 9 0 0 0 0 0 0 0 0999 V2000 0.5678 1.9393 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2352 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0198 0.8843 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.9803 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4652 -0.8227 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.1553 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3297 -0.8227 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.0997 0.6294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 2 9 1 0 0 0 0 M END " f 4 0 0 0 4 0 0 NA 1 1 InChI=1S/C4HI4N/c5-1-2(6)4(8)9-3(1)7/h9H IC1=C(I)C(I)=C(I)N1 5 VJOVAKSZILJDBB-UHFFFAOYSA-N 3925 HK2O4P 174.174 4206 7758-11-4 83.42 potassium phosphate, dibasic 23 f NA 6 3460 C32H34N4O4S 570.71 3726 9.92 -5.67 5964-62-5 124.04 2 diathymosulfone " -INDIGO-08151712112D 41 44 0 0 0 0 0 0 0 0999 V2000 2.8579 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -9.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -11.1375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -11.9625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -13.6125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5559 -12.8980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7309 -14.3270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -15.2625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -16.0875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -17.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -17.7375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 12 10 1 4 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 29 26 1 4 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 33 37 2 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 2 0 0 0 0 31 40 1 0 0 0 0 40 41 1 0 0 0 0 M END " f 24 8 0 0 0 0 8 NA 8 2 InChI=1S/C32H34N4O4S/c1-19(2)27-17-29(21(5)15-31(27)37)35-33-23-7-11-25(12-8-23)41(39,40)26-13-9-24(10-14-26)34-36-30-18-28(20(3)4)32(38)16-22(30)6/h7-20,37-38H,1-6H3 CC(C)C1=C(O)C=C(C)C(=C1)N=NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(C=C1)N=NC1=CC(C(C)C)=C(O)C=C1C 28 KHFUQWURHSKTPO-UHFFFAOYSA-N 3461 C34H50O7 570.767 493 7.19 -5.89 5697-56-3 117.97 2 carbenoxolone -olone " -INDIGO-08151712112D 44 48 0 0 0 0 0 0 0 0999 V2000 2.5863 -5.6231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1440 -4.8859 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4314 -4.4702 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8566 -4.4702 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1440 -5.7173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7188 -4.8859 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4314 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4443 -5.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5692 -4.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4314 -6.1330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7188 -4.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7188 -5.7173 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0061 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 -3.2252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1440 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5692 -3.2231 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2818 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0061 -6.1330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7085 -4.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2818 -3.6388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5692 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8314 -6.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0061 -6.9582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7085 -5.7173 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9965 -4.0504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9944 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2818 -1.9740 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4232 -6.1289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9944 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2818 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9965 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1378 -5.7173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9965 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5672 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8525 -6.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1378 -4.8920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5672 -5.7173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2818 -6.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9965 -5.7173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2818 -6.9541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4314 -5.2955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5692 -4.0484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7188 -6.5425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 42 1 6 0 0 0 4 8 1 6 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 1 0 0 0 13 6 1 0 0 0 0 6 14 1 0 0 0 0 7 15 2 0 0 0 0 7 16 1 0 0 0 0 9 16 2 0 0 0 0 17 9 1 0 0 0 0 10 18 1 0 0 0 0 13 11 1 0 0 0 0 13 19 1 0 0 0 0 13 44 1 6 0 0 0 14 20 1 0 0 0 0 21 17 1 0 0 0 0 17 22 1 0 0 0 0 17 43 1 1 0 0 0 21 18 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 25 19 1 0 0 0 0 25 20 1 0 0 0 0 21 26 1 1 0 0 0 21 27 1 0 0 0 0 28 22 1 0 0 0 0 25 29 1 1 0 0 0 27 30 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 1 0 0 0 28 32 1 6 0 0 0 29 33 1 0 0 0 0 31 34 1 0 0 0 0 31 35 2 0 0 0 0 33 36 1 0 0 0 0 33 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 M END " An agent derived from licorice root. It is used for the treatment of digestive tract ulcers, especially in the stomach. Antidiuretic side effects are frequent, but otherwise the drug is low in toxicity. f 0 28 6 0 0 4 6 NA 7 2 InChI=1S/C34H50O7/c1-29(2)23-10-13-34(7)27(32(23,5)12-11-24(29)41-26(38)9-8-25(36)37)22(35)18-20-21-19-31(4,28(39)40)15-14-30(21,3)16-17-33(20,34)6/h18,21,23-24,27H,8-17,19H2,1-7H3,(H,36,37)(H,39,40)/t21-,23-,24-,27+,30+,31-,32-,33+,34+/m0/s1 CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O)OC(=O)CCC(O)=O 29 OBZHEBDUNPOCJG-WBXJDKIVSA-N 3462 C11H12I3NO2 570.935 1465 4.7 -4.62 96-83-3 63.32 1 iopanoic acid io- " -INDIGO-08151712112D 17 17 0 0 0 0 0 0 0 0999 V2000 0.3583 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -3.8835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -3.8835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5017 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -0.7370 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -3.2120 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5017 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5017 -3.2120 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 2 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 M END " Radiopaque medium used as diagnostic aid. t 6 4 1 0 3 1 4 NA 3 2 InChI=1S/C11H12I3NO2/c1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14/h4-5H,2-3,15H2,1H3,(H,16,17) CCC(CC1=C(I)C(N)=C(I)C=C1I)C(O)=O 7 OIRFJRBSRORBCM-UHFFFAOYSA-N OFM 3463 C11H11I3O3 571.919 3308 4.88 -4.52 96-84-4 57.53 1 iophenoic acid io- " -INDIGO-08151712112D 17 17 0 0 0 0 0 0 0 0999 V2000 0.3564 -3.3048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -2.8931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -2.8931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -1.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -3.3048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -3.3048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -2.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.9819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -0.9819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5011 -2.8931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -4.1304 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -2.8931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -1.6538 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -1.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -3.3048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -2.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -1.6538 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 2 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 M END " t 6 4 1 0 3 1 4 NA 3 2 InChI=1S/C11H11I3O3/c1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14/h4-5,15H,2-3H2,1H3,(H,16,17) CCC(CC1=C(I)C(O)=C(I)C=C1I)C(O)=O 7 GOIQOQCNFWYSTQ-UHFFFAOYSA-N 3464 C35H60N2O4 572.874 2052 1.21 -8.32 15500-66-0 52.6 1 pancuronium 1 -curonium " -INDIGO-08151712112D 45 50 0 0 0 0 0 0 0 0999 V2000 1.0843 -2.5573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0843 -3.3819 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0843 -4.2125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7963 -2.9645 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3703 -2.9645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3703 -4.6278 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5083 -4.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7963 -1.9722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5083 -3.3819 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3417 -3.3819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3417 -4.2125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3703 -5.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0823 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2223 -2.9686 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0536 -4.6278 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3417 -5.8737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3601 -1.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0823 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2223 -3.7931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9342 -3.3819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2223 -2.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0536 -3.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0536 -5.4584 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7656 -4.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6503 -2.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9342 -1.7329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7656 -5.8737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4776 -4.6278 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6503 -2.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4776 -5.4584 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2223 -4.1961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1834 -5.8819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2223 -5.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9342 -4.6094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2223 -3.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1834 -6.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6503 -4.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9342 -2.9604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8974 -7.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4694 -7.1197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6503 -3.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3703 -3.8033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3417 -5.0370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0843 -5.0370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0536 -6.2829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 44 1 6 0 0 0 4 8 1 1 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 42 1 1 0 0 0 9 7 1 1 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 11 10 1 0 0 0 0 15 11 1 0 0 0 0 11 43 1 6 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 2 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 1 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 23 16 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 23 27 1 0 0 0 0 23 45 1 6 0 0 0 28 24 1 1 0 0 0 25 29 1 0 0 0 0 26 29 1 0 0 0 0 30 27 1 0 0 0 0 30 28 1 0 0 0 0 28 31 1 0 0 0 0 30 32 1 6 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 31 35 1 0 0 0 0 32 36 1 0 0 0 0 34 37 1 0 0 0 0 35 38 1 0 0 0 0 36 39 1 0 0 0 0 36 40 2 0 0 0 0 37 41 1 0 0 0 0 38 41 1 0 0 0 0 M CHG 2 14 1 31 1 M END " A bis-quaternary steroid that is a competitive nicotinic antagonist. As a neuromuscular blocking agent it is more potent than CURARE but has less effect on the circulatory system and on histamine release. f 0 33 2 0 0 2 6 NA 6 0 InChI=1S/C35H60N2O4/c1-24(38)40-32-21-26-13-14-27-28(35(26,4)23-31(32)37(6)19-11-8-12-20-37)15-16-34(3)29(27)22-30(33(34)41-25(2)39)36(5)17-9-7-10-18-36/h26-33H,7-23H2,1-6H3/q+2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-/m0/s1 CC(=O)O[C@H]1[C@H](C[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)[C@H](C[C@]4(C)[C@H]3CC[C@]12C)[N+]1(C)CCCCC1)[N+]1(C)CCCCC1 31 1 GVEAYVLWDAFXET-XGHATYIMSA-N OFP 3476 C21H39N7O12 581.58 2481 -3.46 -1.66 57-92-1 331.43 3 streptomycin 1 -mycin " -INDIGO-08151712112D 40 42 0 0 1 0 0 0 0 0999 V2000 4.8865 -1.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0580 -1.0192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4449 -0.4672 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6164 0.3398 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4011 0.5947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0033 0.8918 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1749 1.6988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2187 0.6369 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6056 1.1889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8210 0.9340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0472 -0.1701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6603 -0.7221 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4888 -1.5291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7041 -1.7840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4492 -2.5687 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9341 -3.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5986 -3.9898 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0835 -4.6572 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9040 -4.5710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7479 -5.4109 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2329 -6.0783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9275 -5.4971 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5919 -6.2508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7714 -6.3370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4359 -7.0907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2865 -5.6696 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4425 -4.8297 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6221 -4.9159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7781 -4.0760 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2932 -3.4086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4727 -3.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1371 -4.2485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0122 -2.8274 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6242 -2.5687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3693 -1.7840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5846 -1.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 -1.2991 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6317 -0.5804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 -0.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0217 0.1298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 6 0 0 0 3 4 1 0 0 0 0 4 5 1 1 0 0 0 4 6 1 0 0 0 0 6 7 1 6 0 0 0 6 8 1 0 0 0 0 8 9 1 1 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 6 0 0 0 14 13 1 1 0 0 0 14 15 1 0 0 0 0 15 16 1 6 0 0 0 17 16 1 1 0 0 0 17 18 1 0 0 0 0 18 19 1 6 0 0 0 18 20 1 0 0 0 0 20 21 1 1 0 0 0 20 22 1 0 0 0 0 22 23 1 6 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 22 27 1 0 0 0 0 27 28 1 1 0 0 0 27 29 1 0 0 0 0 17 29 1 0 0 0 0 29 30 1 6 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 15 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 1 0 0 0 35 37 1 0 0 0 0 14 37 1 0 0 0 0 37 38 1 1 0 0 0 37 39 1 6 0 0 0 39 40 2 0 0 0 0 M END " An antibiotic produced by the soil actinomycete Streptomyces griseus. It acts by inhibiting the initiation and elongation processes during protein synthesis. f 0 18 3 0 0 3 9 NA 19 14 InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1 CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]2NC(N)=N)O[C@@H](C)[C@]1(O)C=O 17 1 UCSJYZPVAKXKNQ-HZYVHMACSA-N OFP 3465 C27H50N3O8P 575.684 771 6.08 -5.04 73532-83-9 164.14 3 cytarabine ocfosfate -arabine " -INDIGO-08151712112D 39 40 0 0 0 0 0 0 0 0999 V2000 -7.3110 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8357 -1.4134 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1041 -2.1857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0040 -1.4134 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4506 -2.6896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8190 -2.5975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5186 -0.7456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7664 -2.1857 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.5319 -2.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8190 -3.4230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0515 -2.5975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5319 -1.3602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2488 -2.5975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5319 -3.8368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3366 -2.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2488 -3.4230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6217 -2.5975 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -9.9637 -3.8368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9068 -2.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0334 -3.3124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2079 -3.3124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1919 -2.5975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4769 -2.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7620 -2.5975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -2.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6699 -2.5975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3848 -2.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0997 -2.5975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8146 -2.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5295 -2.5975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2444 -2.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9593 -2.5975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6743 -2.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3892 -2.5975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1041 -2.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8190 -2.5975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5339 -2.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2488 -2.5975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9637 -2.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 1 1 0 0 0 3 6 1 0 0 0 0 4 7 1 6 0 0 0 8 4 1 0 0 0 0 8 5 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 8 11 1 1 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 13 16 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 M END " f 0 23 4 0 0 2 22 NA 11 4 InChI=1S/C27H50N3O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-36-39(34,35)37-21-22-24(31)25(32)26(38-22)30-19-18-23(28)29-27(30)33/h18-19,22,24-26,31-32H,2-17,20-21H2,1H3,(H,34,35)(H2,28,29,33)/t22-,24-,25+,26-/m1/s1 CCCCCCCCCCCCCCCCCCOP(O)(=O)OC[C@H]1O[C@H]([C@@H](O)[C@@H]1O)N1C=CC(N)=NC1=O 14 YJTVZHOYBAOUTO-URBBEOKESA-N OFP 3506 C31H36ClN3O5S 598.16 3357 6.23 -5.49 388-51-2 63.71 2 metofenazate " -INDIGO-08151712112D 41 45 0 0 0 0 0 0 0 0999 V2000 -5.7158 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 2 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 25 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 2 0 0 0 0 33 39 1 0 0 0 0 21 40 1 0 0 0 0 40 41 1 0 0 0 0 18 41 1 0 0 0 0 M END " f 18 12 1 0 1 1 12 NA 8 0 InChI=1S/C31H36ClN3O5S/c1-37-26-19-22(20-27(38-2)30(26)39-3)31(36)40-18-17-34-15-13-33(14-16-34)11-6-12-35-24-7-4-5-8-28(24)41-29-10-9-23(32)21-25(29)35/h4-5,7-10,19-21H,6,11-18H2,1-3H3 COC1=CC(=CC(OC)=C1OC)C(=O)OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1 28 BAQLUVXNKOTTHU-UHFFFAOYSA-N 3466 C17H17N7O8S4 575.6 547 -1.19 -3.04 69712-56-7 219.93 2 cefotetan 8 cef- " -INDIGO-08151712112D 37 40 0 0 0 0 0 0 0 0999 V2000 -1.0256 -3.8343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7421 -3.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3112 -3.4208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7421 -2.5958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4566 -3.8343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0839 -4.2130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5138 -3.4208 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3112 -2.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2816 -3.8343 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4566 -4.6593 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0839 -5.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5138 -2.5958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2283 -3.8343 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8946 -2.0124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2816 -4.6593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2283 -2.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9428 -3.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9961 -5.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2283 -1.3593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9428 -2.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7105 -4.6593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9961 -5.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5138 -0.9458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9428 -0.9458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6572 -2.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4250 -5.0708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7105 -3.8343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7105 -6.3093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2816 -6.3093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3717 -2.5958 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0861 -2.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3523 -1.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7392 -2.6879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8794 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1855 -1.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4229 -2.1843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5138 -4.2458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 6 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 1 0 0 0 7 3 1 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 37 1 1 0 0 0 8 12 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 10 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 16 20 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 19 24 2 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 21 27 2 0 0 0 0 22 28 1 0 0 0 0 22 29 2 0 0 0 0 25 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 33 36 1 0 0 0 0 35 36 2 0 0 0 0 M END " A semisynthetic cephamycin antibiotic that is administered intravenously or intramuscularly. The drug is highly resistant to a broad spectrum of beta-lactamases and is active against a wide range of both aerobic and anaerobic gram-positive and gram-negative microorganisms. f 1 7 9 0 0 5 9 NA 15 4 InChI=1S/C17H17N7O8S4/c1-23-16(20-21-22-23)34-4-5-3-33-15-17(32-2,14(31)24(15)7(5)11(29)30)19-9(26)13-35-12(36-13)6(8(18)25)10(27)28/h13,15H,3-4H2,1-2H3,(H2,18,25)(H,19,26)(H,27,28)(H,29,30)/b12-6-/t13?,15-,17+/m1/s1 CO[C@]1(NC(=O)C2SC(S2)=C(C(N)=O)C(O)=O)[C@H]2SCC(CSC3=NN=NN3C)=C(N2C1=O)C(O)=O 25 4 SRZNHPXWXCNNDU-IXOPCIAXSA-N OFP 3467 C31H33N3O6S 575.68 2855 7.09 -5.78 107753-78-6 115.73 2 zafirlukast 11 -lukast " -INDIGO-08151712112D 41 45 0 0 0 0 0 0 0 0999 V2000 0.3091 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4053 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0236 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8343 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4053 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0236 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8343 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5487 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1178 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3091 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4546 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5487 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2632 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1178 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3091 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4546 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2632 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9776 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1690 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6921 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8835 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1690 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6921 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4066 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5979 -1.5620 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.4066 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0094 -0.8455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1844 -0.8455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3124 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6461 -0.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0903 -2.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0248 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3124 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4772 -0.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7434 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0248 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7413 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0248 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7413 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 22 25 1 0 0 0 0 22 26 2 0 0 0 0 23 27 1 0 0 0 0 25 28 1 0 0 0 0 27 29 2 0 0 0 0 27 30 2 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 28 33 1 0 0 0 0 31 34 2 0 0 0 0 31 35 1 0 0 0 0 32 36 1 0 0 0 0 33 37 1 0 0 0 0 34 38 1 0 0 0 0 34 39 1 0 0 0 0 35 40 2 0 0 0 0 36 37 1 0 0 0 0 39 41 2 0 0 0 0 40 41 1 0 0 0 0 M END " a leukotriene D4 receptor antagonist f 20 9 2 0 0 2 8 NA 9 2 InChI=1S/C31H33N3O6S/c1-20-8-4-7-11-29(20)41(37,38)33-30(35)22-13-12-21(28(17-22)39-3)16-23-19-34(2)27-15-14-24(18-26(23)27)32-31(36)40-25-9-5-6-10-25/h4,7-8,11-15,17-19,25H,5-6,9-10,16H2,1-3H3,(H,32,36)(H,33,35) COC1=C(CC2=CN(C)C3=C2C=C(NC(=O)OC2CCCC2)C=C3)C=CC(=C1)C(=O)NS(=O)(=O)C1=C(C)C=CC=C1 34 8 YEEZWCHGZNKEEK-UHFFFAOYSA-N OFP 3468 C32H48O9 576.727 3399 2.85 -5.28 465-16-7 120.75 1 oleandrin " -INDIGO-08151712112D 45 50 0 0 0 0 0 0 0 0999 V2000 2.1400 -5.5833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1400 -4.7588 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1400 -3.9281 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4280 -5.1741 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5640 -4.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1400 -3.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8520 -3.5108 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4280 -3.5108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -4.7588 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4280 -6.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5640 -3.9281 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8520 -2.6863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -3.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -5.1741 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7140 -6.4201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2780 -3.5149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1994 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5333 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -4.3496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -6.0048 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7099 -4.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9920 -3.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4653 -1.4117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2960 -1.4117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7099 -6.4201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4219 -5.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7060 -3.5149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9920 -4.7526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9927 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4219 -6.0048 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1359 -6.4180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8500 -6.0048 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5619 -6.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8500 -5.1803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2780 -6.0048 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5619 -4.7690 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9920 -6.4180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2780 -5.1803 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5619 -3.9445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7060 -6.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9920 -4.7690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 -4.3496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -5.5833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -6.8293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8500 -6.8293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 1 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 9 4 1 0 0 0 0 4 10 1 0 0 0 0 4 42 1 1 0 0 0 11 5 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 1 0 0 0 8 13 1 0 0 0 0 9 13 1 0 0 0 0 14 9 1 0 0 0 0 9 43 1 6 0 0 0 10 15 1 0 0 0 0 11 16 1 1 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 14 19 1 1 0 0 0 20 14 1 0 0 0 0 14 21 1 0 0 0 0 20 15 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 20 25 1 0 0 0 0 20 44 1 1 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 22 28 2 0 0 0 0 23 24 1 0 0 0 0 23 29 2 0 0 0 0 30 25 1 0 0 0 0 30 26 1 0 0 0 0 30 31 1 1 0 0 0 32 31 1 1 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 45 1 6 0 0 0 35 33 1 0 0 0 0 36 34 1 0 0 0 0 35 37 1 6 0 0 0 38 35 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 6 0 0 0 37 40 1 0 0 0 0 38 41 1 1 0 0 0 M END " f 0 28 4 0 0 2 6 NA 9 2 InChI=1S/C32H48O9/c1-17-29(35)24(37-5)14-27(39-17)41-21-8-10-30(3)20(13-21)6-7-23-22(30)9-11-31(4)28(19-12-26(34)38-16-19)25(40-18(2)33)15-32(23,31)36/h12,17,20-25,27-29,35-36H,6-11,13-16H2,1-5H3/t17-,20+,21-,22-,23+,24-,25-,27-,28-,29-,30-,31+,32-/m0/s1 CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H]([C@H](C[C@]43O)OC(C)=O)C3=CC(=O)OC3)C2)O[C@@H](C)[C@@H]1O 31 JLPDBLFIVFSOCC-XYXFTTADSA-N 4887 C25H28N2O2 388.511 5103 7527-91-5 38.91 acrisorcin A topical anti-fungal agent. Acrisorcin is comprised of two active ingredients, 9-aminoacridine and 4-hexylresorcinol, but its clinical use has been discontinued. f NA 3470 C32H41N5O5 575.71 885 5.5 -3.26 511-09-1 118.21 2 alpha-Ergocryptine -erg- " -INDIGO-08151712112D 44 50 0 0 0 0 0 0 0 0999 V2000 1.9878 -2.8885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1628 -2.8885 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3398 -2.8905 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5763 -2.1761 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5763 -3.6030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0737 -2.1741 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3398 -4.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1628 -1.4576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3992 -2.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1628 -4.3153 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8987 -2.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3398 -1.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2457 -4.9008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5763 -0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3992 -0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1628 -5.4761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9878 -4.3153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6131 -2.5876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0614 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4504 -5.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4013 -3.6030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4013 -5.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3276 -2.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6131 -3.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2641 -5.4761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4504 -6.7146 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2641 -7.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1628 -7.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2641 -7.9613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1628 -7.9613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9765 -8.3769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4504 -8.3769 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8772 -8.3748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9765 -9.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6889 -7.9613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4504 -9.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2641 -9.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6889 -9.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4013 -8.3769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2641 -10.4568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6889 -10.4568 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4013 -9.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4504 -7.5519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7513 -2.1761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 44 1 6 0 0 0 10 5 1 0 0 0 0 6 11 1 1 0 0 0 6 12 1 0 0 0 0 10 7 1 0 0 0 0 7 13 2 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 1 0 0 0 10 17 1 6 0 0 0 11 18 1 0 0 0 0 12 19 2 0 0 0 0 14 15 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 20 25 2 0 0 0 0 26 20 1 1 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 32 29 1 0 0 0 0 32 30 1 0 0 0 0 30 33 1 0 0 0 0 31 34 2 0 0 0 0 31 35 1 0 0 0 0 32 36 1 0 0 0 0 32 43 1 1 0 0 0 34 37 1 0 0 0 0 34 38 1 0 0 0 0 35 39 2 0 0 0 0 36 37 1 0 0 0 0 37 40 2 0 0 0 0 38 41 1 0 0 0 0 38 42 2 0 0 0 0 39 42 1 0 0 0 0 40 41 1 0 0 0 0 M END " a component of the ergotoxine complex; it is the main ergot alkaloid of Japanese & South American wid grasses; minor descriptor (76-86); on-line & INDEX MEDICUS search ERGOLINES (76-86); RN given refers to ((5'alpha)-isomer) f 8 19 5 0 0 3 5 NA 10 3 InChI=1S/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38)/t20-,24-,25+,26+,31-,32+/m1/s1 CC(C)C[C@@H]1N2C(=O)[C@](NC(=O)[C@H]3CN(C)[C@@H]4CC5=CNC6=CC=CC(=C56)C4=C3)(O[C@@]2(O)[C@@H]2CCCN2C1=O)C(C)C 37 YDOTUXAWKBPQJW-NSLWYYNWSA-N 3471 C32H38N2O8 578.662 810 3.94 -4.72 131-01-1 108.55 1 deserpidine -serpine " -INDIGO-08151712112D 45 50 0 0 0 0 0 0 0 0999 V2000 -1.7915 -4.8914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5061 -4.4798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7915 -5.7165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0770 -4.4798 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2206 -4.8914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0770 -3.6486 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3645 -4.8954 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7895 -3.2329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3645 -3.2329 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3645 -5.7206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3501 -4.4798 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7895 -2.3996 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3645 -2.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3501 -3.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 -6.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0647 -4.8914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5020 -1.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0770 -1.9840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 -4.4798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5020 -1.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2145 -2.3996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0770 -1.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 -3.6547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4938 -4.8914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9270 -1.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7895 -0.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9270 -1.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4938 -5.7165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2063 -4.4798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6395 -0.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6395 -2.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2063 -6.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9229 -4.8914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3520 -1.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3520 -1.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2063 -6.9552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9229 -5.7165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 -4.4798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9209 -7.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 -6.1301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3520 -4.8914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3520 -5.7165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7895 -1.5745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0770 -2.8234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3645 -4.0580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 5 1 0 0 0 0 4 1 1 1 0 0 0 4 6 1 0 0 0 0 7 4 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 44 1 6 0 0 0 7 10 1 6 0 0 0 11 7 1 0 0 0 0 12 8 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 45 1 6 0 0 0 10 15 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 1 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 43 1 1 0 0 0 13 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 22 26 1 0 0 0 0 24 28 2 0 0 0 0 24 29 1 0 0 0 0 25 27 1 0 0 0 0 25 30 2 0 0 0 0 27 31 2 0 0 0 0 28 32 1 0 0 0 0 29 33 2 0 0 0 0 30 34 1 0 0 0 0 31 35 1 0 0 0 0 32 36 1 0 0 0 0 32 37 2 0 0 0 0 33 37 1 0 0 0 0 33 38 1 0 0 0 0 34 35 2 0 0 0 0 36 39 1 0 0 0 0 37 40 1 0 0 0 0 38 41 1 0 0 0 0 40 42 1 0 0 0 0 M END " minor descriptor (66-84); on-line search RESERPINE/AA (75-84), RESERPINE (66-74); Index Medicus search RESERPINE/AA (75-84), YOHIMBANS (69-74), RESERPINE (66-68); RN given refers to (3beta,16beta,17alpha,18beta,20alpha)-isomer f 14 16 2 0 0 2 9 NA 10 1 InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3/t18-,21+,23-,26-,27+,30+/m1/s1 CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C(NC5=CC=CC=C45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)C1=CC(OC)=C(OC)C(OC)=C1 34 CVBMAZKKCSYWQR-WCGOZPBSSA-N OFM 3473 C36H50O6 578.79 2248 7.38 -5.62 118244-44-3 100.9 2 prednisolone farnesylate pred- " -INDIGO-08151712112D 45 48 0 0 0 0 0 0 0 0999 V2000 -3.2211 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2211 -3.2149 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2211 -4.0484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5085 -2.7993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9337 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9337 -4.4641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7959 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5085 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7938 -2.3877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7959 -3.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6463 -3.2149 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6463 -4.0484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9337 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7938 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2231 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3610 -2.8033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3589 -4.4641 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6463 -5.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0792 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3589 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3589 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0715 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3645 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0715 -5.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7862 -4.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3502 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3645 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7862 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5009 -5.7070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2109 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9255 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6402 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9255 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3548 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0695 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7842 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4988 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7842 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9337 -3.6388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6463 -4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2211 -4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 45 1 6 0 0 0 4 8 1 1 0 0 0 4 9 1 6 0 0 0 4 10 1 0 0 0 0 11 5 1 0 0 0 0 12 6 1 0 0 0 0 6 13 1 0 0 0 0 6 43 1 1 0 0 0 7 10 1 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 12 11 1 0 0 0 0 11 16 1 1 0 0 0 12 17 1 0 0 0 0 12 44 1 6 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 17 20 1 1 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 21 1 0 0 0 0 19 23 1 0 0 0 0 21 24 2 0 0 0 0 22 25 2 0 0 0 0 23 26 1 0 0 0 0 23 27 2 0 0 0 0 24 28 1 0 0 0 0 25 28 1 0 0 0 0 26 29 2 0 0 0 0 28 30 2 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 M END " f 0 23 13 0 0 3 11 NA 6 2 InChI=1S/C36H50O6/c1-23(2)9-7-10-24(3)11-8-12-25(4)19-32(40)42-22-31(39)36(41)18-16-29-28-14-13-26-20-27(37)15-17-34(26,5)33(28)30(38)21-35(29,36)6/h9,11,15,17,19-20,28-30,33,38,41H,7-8,10,12-14,16,18,21-22H2,1-6H3/b24-11+,25-19+/t28-,29-,30-,33+,34-,35-,36-/m0/s1 CC(C)=CCC\C(C)=C\CC\C(C)=C\C(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C 27 SBQAKZYUNWNIRL-WIPKXTQKSA-N OFP 3475 C29H26ClFN4O4S 581.06 1548 5.82 -4.42 231277-92-2 106.35 2 lapatinib 1 -tinib " -INDIGO-08151712112D 40 44 0 0 0 0 0 0 0 0999 V2000 1.0236 -3.2243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0236 -2.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7380 -3.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3112 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -1.9837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7380 -4.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4546 -3.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3112 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4013 -2.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4546 -4.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1670 -3.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4013 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0236 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1137 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4546 -5.6993 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1670 -4.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1137 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8302 -2.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8814 -4.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4832 -1.8895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0963 -3.1670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5959 -4.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1649 -2.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9274 -3.1670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3104 -4.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8794 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0269 -4.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3104 -5.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5959 -2.3952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7393 -4.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0269 -6.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3104 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4537 -4.4608 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7393 -5.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0248 -2.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7393 -1.9837 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.4537 -2.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1507 -1.2692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3257 -1.2692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 14 2 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 29 32 2 0 0 0 0 30 33 1 0 0 0 0 31 34 1 0 0 0 0 31 35 2 0 0 0 0 32 35 1 0 0 0 0 33 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 2 0 0 0 0 37 40 2 0 0 0 0 M END " A quinazoline derivative that inhibits EPIDERMAL GROWTH FACTOR RECEPTOR and HER2 (RECEPTOR, ERBB-2) tyrosine kinases. It is used for the treatment of advanced or metastatic breast cancer, where tumors overexpress HER2. f 24 5 0 0 2 0 11 NA 8 2 InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35) CS(=O)(=O)CCNCC1=CC=C(O1)C1=CC=C2N=CN=C(NC3=CC(Cl)=C(OCC4=CC(F)=CC=C4)C=C3)C2=C1 30 1 BCFGMOOMADDAQU-UHFFFAOYSA-N OFP 4889 5105 501081-76-1 rilonacept 1 -nacept an anti-arthritis agent derived from IL-1R and IL-1RAcP f NA 1 3478 C33H34N4O6 582.657 272 6.96 -5.85 123524-52-7 137.03 2 azelnidipine -nidipine " -INDIGO-08151712112D 43 47 0 0 0 0 0 0 0 0999 V2000 -0.7656 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0512 -4.8619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7656 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4801 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6633 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4801 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1965 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6633 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4882 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1965 -6.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7656 -6.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1965 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9089 -4.8619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4882 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1965 -7.5968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9089 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0491 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7656 -6.9233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2027 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9110 -8.0104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4821 -8.0104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6234 -6.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6633 -6.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0491 -7.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9171 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2027 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6234 -7.5968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3777 -5.6869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6633 -6.9233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9171 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6336 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4862 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9171 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3460 -7.9960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6234 -6.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3777 -4.8619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0922 -6.0984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6336 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3460 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4862 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9171 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3460 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2027 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 6 4 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 13 16 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 15 21 2 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 24 2 0 0 0 0 19 25 1 0 0 0 0 19 26 1 0 0 0 0 20 27 1 0 0 0 0 23 28 1 0 0 0 0 23 29 2 0 0 0 0 24 29 1 0 0 0 0 25 30 2 0 0 0 0 25 31 1 0 0 0 0 26 32 2 0 0 0 0 26 33 1 0 0 0 0 27 34 1 0 0 0 0 27 35 1 0 0 0 0 28 36 2 0 0 0 0 28 37 1 0 0 0 0 30 38 1 0 0 0 0 31 39 2 0 0 0 0 32 40 1 0 0 0 0 33 41 2 0 0 0 0 38 42 2 0 0 0 0 39 42 1 0 0 0 0 40 43 2 0 0 0 0 41 43 1 0 0 0 0 M CHG 2 28 1 37 -1 M END " t 18 9 6 0 0 2 11 NA 10 2 InChI=1S/C33H34N4O6/c1-20(2)42-32(38)27-21(3)35-31(34)29(28(27)24-15-10-16-25(17-24)37(40)41)33(39)43-26-18-36(19-26)30(22-11-6-4-7-12-22)23-13-8-5-9-14-23/h4-17,20,26,28,30,35H,18-19,34H2,1-3H3 CC(C)OC(=O)C1=C(C)NC(N)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC1CN(C1)C(C1=CC=CC=C1)C1=CC=CC=C1 33 ZKFQEACEUNWPMT-UHFFFAOYSA-N 3480 C21H41N7O12 583.596 890 -3.55 -1.56 128-46-1 334.59 3 dihydrostreptomycin -mycin " -INDIGO-08151712112D 40 42 0 0 0 0 0 0 0 0999 V2000 -3.3589 -0.5893 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7714 0.1252 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5964 0.1252 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0089 -0.5893 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5964 -1.3038 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7714 -1.3038 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8339 -0.5893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2464 0.1252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0714 0.1252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8339 0.8397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0089 0.8397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3589 0.8397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7714 1.5541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3589 2.2686 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5964 1.5541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0089 -2.0182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3589 -2.0182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5339 -0.5893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1214 -1.3038 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2964 -1.3038 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8839 -0.5893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3764 -2.0883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7089 -2.5733 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0415 -2.0884 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7089 -3.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3270 -2.5009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4003 -1.5692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3698 -1.8649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4714 0.1252 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3536 1.5542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4714 1.5541 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8839 0.8397 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3536 0.1252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7661 0.8397 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7089 0.8397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1214 0.1252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8839 2.2686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7661 2.2686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5911 0.8397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0036 0.1252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 1 6 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 3 11 1 1 0 0 0 2 12 1 6 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 5 16 1 1 0 0 0 6 17 1 6 0 0 0 1 18 1 1 0 0 0 18 19 1 0 0 0 0 20 21 1 1 0 0 0 19 22 1 6 0 0 0 20 19 1 0 0 0 0 20 24 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 1 0 0 0 24 26 1 1 0 0 0 24 27 1 6 0 0 0 27 28 1 0 0 0 0 21 29 1 0 0 0 0 32 29 1 0 0 0 0 29 33 1 6 0 0 0 30 31 1 0 0 0 0 30 34 1 0 0 0 0 31 32 1 0 0 0 0 33 34 1 0 0 0 0 32 35 1 6 0 0 0 35 36 1 0 0 0 0 31 37 1 1 0 0 0 30 38 1 6 0 0 0 34 39 1 1 0 0 0 39 40 1 0 0 0 0 M END " A semi-synthetic aminoglycoside antibiotic that is used in the treatment of TUBERCULOSIS. f 0 19 2 0 0 2 9 NA 19 15 InChI=1S/C21H41N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,21+/m1/s1 CN[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]2NC(N)=N)O[C@H](C)[C@@]1(O)CO 16 ASXBYYWOLISCLQ-APUVXCOVSA-N 3481 C33H37N5O5 583.689 888 4.76 -3.41 511-12-6 118.21 1 dihydroergotamine 9 -erg- " -INDIGO-08151712112D 46 53 0 0 0 0 0 0 0 0999 V2000 -1.1444 -2.8824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3194 -2.8824 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5056 -2.8824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7329 -2.1679 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7329 -3.5948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9171 -2.1659 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5056 -4.3092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3194 -1.4494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5579 -2.1679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3194 -4.3092 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7421 -2.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5056 -1.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0870 -4.8927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7329 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5579 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3194 -5.1342 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1444 -4.3092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4566 -2.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9171 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0338 -5.5457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1690 -2.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4566 -3.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7483 -5.1342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0338 -6.3707 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8855 -2.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1690 -3.8159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7462 -6.7863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3214 -6.7863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8855 -3.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7462 -7.6195 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3214 -7.6195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4586 -8.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0338 -8.0350 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3931 -8.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4586 -8.8662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1731 -7.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0338 -8.8662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7462 -9.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1731 -9.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8855 -8.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7462 -10.1129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1731 -10.1129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8855 -8.8662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7462 -8.4445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0338 -7.2100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0921 -2.1679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 46 1 1 0 0 0 10 5 1 0 0 0 0 6 11 1 6 0 0 0 6 12 1 0 0 0 0 10 7 1 0 0 0 0 7 13 2 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 6 0 0 0 10 17 1 1 0 0 0 11 18 1 0 0 0 0 12 19 2 0 0 0 0 14 15 1 0 0 0 0 16 20 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 20 23 2 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 24 20 1 1 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 25 29 2 0 0 0 0 26 29 1 0 0 0 0 30 27 1 0 0 0 0 28 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 44 1 6 0 0 0 33 31 1 0 0 0 0 31 34 1 0 0 0 0 32 35 2 0 0 0 0 32 36 1 0 0 0 0 33 37 1 0 0 0 0 33 45 1 1 0 0 0 35 38 1 0 0 0 0 35 39 1 0 0 0 0 36 40 2 0 0 0 0 37 38 1 0 0 0 0 38 41 2 0 0 0 0 39 42 1 0 0 0 0 39 43 2 0 0 0 0 40 43 1 0 0 0 0 41 42 1 0 0 0 0 M END " A 9,10alpha-dihydro derivative of ERGOTAMINE. It is used as a vasoconstrictor, specifically for the therapy of MIGRAINE DISORDERS. f 14 16 3 0 0 3 4 NA 10 3 InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)/t21-,23-,25-,26+,27+,32-,33+/m1/s1 CN1C[C@@H](C[C@H]2[C@H]1CC1=CNC3=CC=CC2=C13)C(=O)N[C@]1(C)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](CC3=CC=CC=C3)N2C1=O 42 9 LUZRJRNZXALNLM-JGRZULCMSA-N OFP 3482 C29H44O12 584.659 2004 -1.66 -2.1 630-60-4 206.6 3 ouabain " -INDIGO-08151712112D 44 49 0 0 0 0 0 0 0 0999 V2000 0.7163 -3.9296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -3.5182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7163 -5.1760 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4286 -4.7605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7163 -6.0069 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0041 -4.7605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1408 -5.1760 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4286 -3.9296 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7163 -6.8317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4286 -6.4224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 -6.4224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2088 -3.9643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7081 -5.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8530 -4.7605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1408 -6.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7961 -3.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1408 -3.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7081 -6.0069 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8530 -5.5853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8530 -3.9296 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2795 -4.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4224 -6.4203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8530 -3.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5673 -3.5121 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2795 -3.9296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1367 -6.0069 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5673 -2.6872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8510 -6.4203 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1367 -5.1821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2488 -2.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9124 -2.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8510 -7.2451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5653 -6.0069 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8510 -4.7707 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0114 -1.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1805 -1.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2816 -6.4203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5653 -5.1821 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8510 -3.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7057 -0.7368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2816 -4.7707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1408 -4.3512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4286 -5.5853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1367 -6.8317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 1 0 0 0 4 3 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 7 4 1 0 0 0 0 4 8 1 0 0 0 0 4 43 1 6 0 0 0 5 9 1 1 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 1 0 0 0 6 13 1 0 0 0 0 14 7 1 0 0 0 0 7 15 1 0 0 0 0 7 42 1 1 0 0 0 8 16 1 6 0 0 0 8 17 1 0 0 0 0 10 15 1 0 0 0 0 18 11 1 0 0 0 0 18 13 1 0 0 0 0 14 19 1 1 0 0 0 20 14 1 0 0 0 0 14 21 1 0 0 0 0 20 17 1 0 0 0 0 18 22 1 1 0 0 0 20 23 1 1 0 0 0 24 20 1 0 0 0 0 21 25 1 0 0 0 0 26 22 1 1 0 0 0 24 25 1 0 0 0 0 24 27 1 1 0 0 0 28 26 1 0 0 0 0 26 29 1 0 0 0 0 26 44 1 6 0 0 0 27 30 1 0 0 0 0 27 31 2 0 0 0 0 28 32 1 6 0 0 0 28 33 1 0 0 0 0 34 29 1 0 0 0 0 30 35 1 0 0 0 0 31 36 1 0 0 0 0 33 37 1 6 0 0 0 33 38 1 0 0 0 0 38 34 1 0 0 0 0 34 39 1 6 0 0 0 35 36 1 0 0 0 0 36 40 2 0 0 0 0 38 41 1 1 0 0 0 M END " A cardioactive glycoside consisting of rhamnose and ouabagenin, obtained from the seeds of Strophanthus gratus and other plants of the Apocynaceae; used like DIGITALIS. It is commonly used in cell biological studies as an inhibitor of the NA(+)-K(+)-EXCHANGING ATPASE. f 0 26 3 0 0 1 4 NA 12 8 InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1 C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C2=CC(=O)OC2)[C@H](O)[C@H](O)[C@H]1O 29 LPMXVESGRSUGHW-HBYQJFLCSA-N 3479 4021 87806-31-3 porfimer 1 -mer The purified component of HEMATOPORPHYRIN DERIVATIVE, it consists of a mixture of oligomeric porphyrins. It is used in photodynamic therapy (HEMATOPORPHYRIN PHOTORADIATION); to treat malignant lesions with visible light and experimentally as an antiviral agent. It is the first drug to be approved in the use of PHOTODYNAMIC THERAPY in the United States. f NA 1 3483 C20H20N6O7S4 584.66 541 1.18 -3.93 69739-16-8 197.4 2 cefodizime cef- " -INDIGO-08151712112D 38 41 0 0 0 0 0 0 0 0999 V2000 0.1720 -5.9141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5425 -6.3256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8864 -6.3256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1720 -5.0891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5445 -4.6756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8864 -4.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5445 -3.8506 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3695 -4.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6008 -5.0891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8864 -3.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3695 -3.8506 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1720 -3.4392 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9509 -5.2590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3153 -4.6756 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0819 -3.4392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0297 -5.0891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0819 -2.6142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2672 -5.8589 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7114 -4.5835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2815 -1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3675 -2.2007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0983 -5.8589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3665 -5.0891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1065 -1.9202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5671 -1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8210 -6.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1587 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8210 -2.3337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9141 -2.0123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3010 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8210 -7.0851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5354 -1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2303 -1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4698 -0.7370 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5334 -7.4966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1065 -7.4966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4422 -1.7503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5445 -3.0256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 7 5 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 11 7 1 0 0 0 0 7 12 1 0 0 0 0 7 38 1 6 0 0 0 11 8 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 1 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 22 23 2 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 25 30 2 0 0 0 0 26 31 1 0 0 0 0 28 32 1 0 0 0 0 29 33 2 0 0 0 0 30 34 1 0 0 0 0 31 35 1 0 0 0 0 31 36 2 0 0 0 0 33 34 1 0 0 0 0 33 37 1 0 0 0 0 M END " f 6 7 7 0 0 5 10 NA 13 4 InChI=1S/C20H20N6O7S4/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32)/b25-12-/t13-,17-/m1/s1 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(CSC3=NC(C)=C(CC(O)=O)S3)=C(N2C1=O)C(O)=O)C1=CSC(N)=N1 25 XDZKBRJLTGRPSS-BGZQYGJUSA-N 3484 C22H43N5O13 585.608 157 -4.12 -1.07 37517-28-5 331.94 3 amikacin 9 -kacin " -INDIGO-08151712112D 42 44 0 0 0 0 0 0 0 0999 V2000 1.1321 -4.7085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4176 -5.1220 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1321 -3.2120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4176 -5.9470 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2948 -4.7085 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8465 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4176 -2.8005 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1321 -6.3585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2948 -6.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2948 -3.8835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0113 -5.1220 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8465 -1.9755 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2948 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4176 -1.9735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8465 -5.9470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0113 -5.9470 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7258 -4.7085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5610 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1321 -1.5620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2948 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5610 -6.3585 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8465 -5.1220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7258 -6.3585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5610 -5.1937 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2734 -1.9755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1321 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2755 -5.9470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5610 -7.1835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5610 -6.0187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2734 -4.7822 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9899 -6.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2734 -6.4302 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2734 -3.9572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9899 -5.1937 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7044 -5.9470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2734 -7.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9899 -6.0187 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7044 -4.7822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9879 -7.6687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7044 -6.4302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4176 -3.6235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8465 -5.6051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 6 0 0 0 2 1 1 1 0 0 0 2 4 1 0 0 0 0 5 2 1 0 0 0 0 3 6 1 0 0 0 0 7 3 1 0 0 0 0 3 41 1 1 0 0 0 4 8 1 6 0 0 0 4 9 1 0 0 0 0 5 10 1 6 0 0 0 11 5 1 0 0 0 0 12 6 1 0 0 0 0 7 13 1 6 0 0 0 14 7 1 0 0 0 0 8 15 1 0 0 0 0 16 9 1 0 0 0 0 16 11 1 0 0 0 0 11 17 1 1 0 0 0 12 18 1 1 0 0 0 19 12 1 0 0 0 0 19 14 1 0 0 0 0 14 20 1 1 0 0 0 21 15 1 0 0 0 0 15 22 2 0 0 0 0 16 23 1 6 0 0 0 24 17 1 1 0 0 0 18 25 1 0 0 0 0 19 26 1 6 0 0 0 21 27 1 0 0 0 0 21 28 1 6 0 0 0 24 29 1 0 0 0 0 30 24 1 0 0 0 0 24 42 1 6 0 0 0 27 31 1 0 0 0 0 32 29 1 0 0 0 0 30 33 1 1 0 0 0 30 34 1 0 0 0 0 31 35 1 0 0 0 0 32 36 1 6 0 0 0 37 32 1 0 0 0 0 34 37 1 0 0 0 0 34 38 1 6 0 0 0 36 39 1 0 0 0 0 37 40 1 1 0 0 0 M END " A broad-spectrum antibiotic derived from KANAMYCIN. It is reno- and oto-toxic like the other aminoglycoside antibiotics. f 0 21 1 0 0 1 10 NA 18 13 InChI=1S/C22H43N5O13/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36)/t6-,7+,8-,9+,10+,11-,12+,13+,14+,15-,16+,17-,18+,19-,21+,22+/m0/s1 NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O 14 7 LKCWBDHBTVXHDL-RMDFUYIESA-N OFP 3485 C25H36N3O9PS 585.61 1240 2.5 -2.93 226700-79-4 177.72 2 fosamprenavir 1 -navir " -INDIGO-08151712112D 39 41 0 0 0 0 0 0 0 0999 V2000 -0.1802 -3.6235 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8946 -3.2120 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5343 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1802 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8946 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6091 -3.6235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2488 -3.6235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9028 -4.8498 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.1802 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9632 -3.2120 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2488 -5.2899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5016 -5.5704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6173 -4.4362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3266 -5.5560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1802 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5364 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0380 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3768 -2.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5518 -2.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6777 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9632 -5.7034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5364 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2488 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7525 -3.2120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6777 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3942 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6777 -5.2899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9632 -6.5284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2488 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5836 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4863 -2.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3942 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1066 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8231 -2.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1394 -1.9346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1066 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8231 -4.8620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 2 5 1 0 0 0 0 2 6 1 1 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 2 0 0 0 0 11 20 2 0 0 0 0 11 21 2 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 16 24 1 0 0 0 0 17 25 2 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 23 30 1 0 0 0 0 24 31 2 0 0 0 0 25 31 1 0 0 0 0 26 18 1 1 0 0 0 26 32 1 0 0 0 0 26 33 1 0 0 0 0 27 34 1 0 0 0 0 28 35 2 0 0 0 0 32 36 1 0 0 0 0 33 37 1 0 0 0 0 34 38 2 0 0 0 0 35 38 1 0 0 0 0 36 37 1 0 0 0 0 38 39 1 0 0 0 0 M END " a prodrug of the protease inhibitor amprenavir f 12 12 1 0 0 1 13 NA 12 4 InChI=1S/C25H36N3O9PS/c1-18(2)15-28(39(33,34)22-10-8-20(26)9-11-22)16-24(37-38(30,31)32)23(14-19-6-4-3-5-7-19)27-25(29)36-21-12-13-35-17-21/h3-11,18,21,23-24H,12-17,26H2,1-2H3,(H,27,29)(H2,30,31,32)/t21-,23-,24+/m0/s1 CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1 24 1 MLBVMOWEQCZNCC-OEMFJLHTSA-N OFP 3498 C30H44N2O10 592.686 1370 4.73 -4 54-03-5 114.46 2 hexobendine " -INDIGO-08151712112D 42 43 0 0 0 0 0 0 0 0999 V2000 -7.5075 -4.8650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2225 -4.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7926 -4.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7926 -3.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0757 -4.8650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5075 -3.2140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0757 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0757 -5.6906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3628 -4.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2225 -3.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3628 -3.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7906 -6.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6479 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9330 -3.6257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6479 -2.3885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -3.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -3.6257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -4.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -3.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -3.2140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7883 -3.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -3.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9330 -3.2140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6479 -3.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6479 -4.4513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3628 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3628 -2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0777 -3.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0777 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7926 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0777 -1.1492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7926 -2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5075 -3.6257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7926 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5075 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2225 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2225 -2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 2 0 0 0 0 34 36 1 0 0 0 0 34 37 2 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 36 39 1 0 0 0 0 37 40 1 0 0 0 0 38 41 1 0 0 0 0 40 42 1 0 0 0 0 M END " A potent vasoactive agent that dilates cerebral and coronary arteries, but slightly constricts femoral arteries, without any effects on heart rate, blood pressure or cardiac output. f 12 16 2 0 0 2 21 NA 12 0 InChI=1S/C30H44N2O10/c1-31(11-9-15-41-29(33)21-17-23(35-3)27(39-7)24(18-21)36-4)13-14-32(2)12-10-16-42-30(34)22-19-25(37-5)28(40-8)26(20-22)38-6/h17-20H,9-16H2,1-8H3 COC1=CC(=CC(OC)=C1OC)C(=O)OCCCN(C)CCN(C)CCCOC(=O)C1=CC(OC)=C(OC)C(OC)=C1 16 KRQAMFQCSAJCRH-UHFFFAOYSA-N 3486 C29H39N5O8 585.658 2661 -0.19 -3.11 220620-09-7 205.76 3 tigecycline 9 -cycline " -INDIGO-08151712112D 44 47 0 0 0 0 0 0 0 0999 V2000 2.8537 -4.0452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 -3.2202 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8537 -2.3890 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1413 -3.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5682 -3.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5682 -1.9735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1413 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -4.4607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5682 -4.4607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2806 -3.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5682 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2806 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.3890 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7165 -3.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9950 -3.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2826 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9950 -1.9775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -4.4607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 -3.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7095 -3.2202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9950 -4.4587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7083 -3.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7083 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7083 -4.4607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4228 -3.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7083 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4228 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 -3.6337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0061 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8517 -3.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5661 -3.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8517 -2.3952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2806 -3.2202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9950 -3.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7095 -3.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9950 -4.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7095 -4.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.5640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 -1.5640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 44 1 6 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 6 0 0 0 6 13 1 0 0 0 0 14 7 1 0 0 0 0 14 9 1 0 0 0 0 9 15 1 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 14 43 1 6 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 16 24 2 0 0 0 0 20 25 1 0 0 0 0 22 25 1 0 0 0 0 22 26 2 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 27 31 1 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 30 33 1 0 0 0 0 30 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 M END " Tigecycline inhibits protein translation in bacteria by binding to the 30S ribosomal subunit and blocking entry of amino-acyl tRNA molecules into the A site of the ribosome. This prevents incorporation of amino acid residues into elongating peptide chains. In general, tigecycline is considered bacteriostatic; however, tigecycline has demonstrated bactericidal activity against isolates of S. pneumoniae and L. pneumophila. f 6 15 8 0 0 4 7 NA 13 7 InChI=1S/C29H39N5O8/c1-28(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-21(34(6)7)24(38)20(27(30)41)26(40)29(14,42)25(39)18(12)23(37)19(13)22(15)36/h10,12,14,21,31,36,38-39,42H,8-9,11H2,1-7H3,(H2,30,41)(H,32,35)/t12-,14-,21-,29-/m0/s1 CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=C(C=C(NC(=O)CNC(C)(C)C)C(O)=C4C(=O)C3=C(O)[C@]2(O)C(=O)C(C(N)=O)=C1O)N(C)C 26 9 FPZLLRFZJZRHSY-HJYUBDRYSA-N OFP 3487 C38H51NO4 585.829 3368 10 -7.64 467-18-5 48 2 myrophine -orphine " -INDIGO-08151712112D 46 51 0 0 0 0 0 0 0 0999 V2000 -1.2078 -4.3993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4934 -3.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9223 -3.9858 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2211 -4.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4934 -3.1608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7472 -3.9858 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5108 -3.2795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9355 -3.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1608 -3.2795 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6009 -4.5549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9223 -2.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -4.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9858 -3.2795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7472 -2.5712 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5722 -2.5671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3972 -3.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3644 -3.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3972 -2.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1608 -1.8649 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5743 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2222 -3.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0789 -4.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9858 -1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2222 -2.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7493 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9387 -4.3993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6358 -3.2795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7933 -3.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0348 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6532 -3.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5078 -4.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3676 -4.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2222 -3.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0800 -3.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3676 -5.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9367 -4.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7965 -4.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0800 -5.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6511 -3.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7965 -5.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3656 -4.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0800 -3.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7945 -4.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3358 -1.8588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7472 -4.8108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 -1.3818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 1 1 6 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 9 6 1 0 0 0 0 6 10 1 0 0 0 0 6 45 1 1 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 6 0 0 0 14 9 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 14 11 1 0 0 0 0 12 17 1 0 0 0 0 13 16 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 14 44 1 1 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 18 24 2 0 0 0 0 19 23 1 0 0 0 0 19 25 1 0 0 0 0 19 46 1 6 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 21 27 2 0 0 0 0 22 28 1 0 0 0 0 24 27 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 28 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 2 0 0 0 0 32 35 1 0 0 0 0 33 36 1 0 0 0 0 34 37 1 0 0 0 0 35 38 2 0 0 0 0 36 39 1 0 0 0 0 37 40 2 0 0 0 0 38 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 M END " f 12 23 3 0 0 1 17 NA 5 0 InChI=1S/C38H51NO4/c1-3-4-5-6-7-8-9-10-11-12-16-19-34(40)42-33-23-21-30-31-26-29-20-22-32(41-27-28-17-14-13-15-18-28)36-35(29)38(30,37(33)43-36)24-25-39(31)2/h13-15,17-18,20-23,30-31,33,37H,3-12,16,19,24-27H2,1-2H3/t30-,31+,33-,37-,38-/m0/s1 CCCCCCCCCCCCCC(=O)O[C@H]1C=C[C@H]2[C@H]3CC4=CC=C(OCC5=CC=CC=C5)C5=C4[C@@]2(CCN3C)[C@H]1O5 30 GODGZZGKTZQSAL-VXFFQEMOSA-N 3488 C35H36ClNO3S 586.19 1836 8.33 -7.85 158966-92-8 70.42 2 montelukast 158 -lukast " -INDIGO-08151712112D 41 45 0 0 0 0 0 0 0 0999 V2000 2.8537 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1392 -3.2119 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1392 -2.3869 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2395 -3.8977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4381 -5.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2692 -5.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5251 -4.3092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5681 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7083 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8107 -3.8977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5251 -5.1342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2826 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7083 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9950 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2826 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7206 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9950 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7115 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9950 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4350 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7094 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2805 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9950 -4.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7115 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1495 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8619 -1.9714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1495 -3.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8619 -3.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -3.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -1.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -3.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9991 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9991 -3.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7135 -1.9734 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 2 1 1 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 2 0 0 0 0 21 26 2 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 23 29 1 0 0 0 0 24 30 2 0 0 0 0 25 30 1 0 0 0 0 26 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 2 0 0 0 0 34 36 1 0 0 0 0 34 37 2 0 0 0 0 35 36 1 0 0 0 0 36 38 2 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 M END " Montelukast is an orally active compound that binds with high affinity and selectivity to the CysLT1 receptor (in preference to other pharmacologically important airway receptors, such as the prostanoid, cholinergic, or beta-adrenergic receptor). Montelukast inhibits physiologic actions of cysteinyl leukotriene LTD4 at the CysLT1 receptor without any agonist activity. f 21 11 3 0 1 1 12 NA 4 2 InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/b15-10+/t32-/m1/s1 CC(C)(O)C1=C(CC[C@@H](SCC2(CC(O)=O)CC2)C2=CC(\C=C\C3=NC4=CC(Cl)=CC=C4C=C3)=CC=C2)C=CC=C1 28 112 UCHDWCPVSPXUMX-TZIWLTJVSA-N OFP 3489 C30H36O16 652.602 3956 -1.17 -2.78 115960-14-0 243.52 3 hidrosmin " -INDIGO-08151712112D 46 50 0 0 0 0 0 0 0 0999 V2000 -0.3562 -5.2837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -5.6952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -4.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -5.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -4.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -4.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -5.6952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -4.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -2.7964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -5.2837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 -4.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7831 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -3.2120 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4955 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2120 -2.7985 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4955 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2120 -4.4485 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2120 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 -3.2120 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2120 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9244 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2120 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 -4.0370 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6429 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9244 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9264 -5.6870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6429 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6389 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9264 -6.5120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3554 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6429 -6.9235 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2140 -6.9235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3574 -6.5120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6429 -7.7485 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2140 -7.7485 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3574 -8.1620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9264 -8.1620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4975 -8.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9264 -8.9870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 14 16 2 0 0 0 0 16 18 1 0 0 0 0 17 15 1 6 0 0 0 17 19 1 0 0 0 0 20 17 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 23 19 1 0 0 0 0 20 24 1 1 0 0 0 25 20 1 0 0 0 0 21 26 1 0 0 0 0 22 27 2 0 0 0 0 23 28 1 6 0 0 0 29 23 1 0 0 0 0 29 25 1 0 0 0 0 25 30 1 6 0 0 0 26 31 1 0 0 0 0 26 32 2 0 0 0 0 27 32 1 0 0 0 0 28 33 1 0 0 0 0 29 34 1 1 0 0 0 32 35 1 0 0 0 0 35 37 1 0 0 0 0 36 33 1 6 0 0 0 38 36 1 0 0 0 0 36 39 1 0 0 0 0 38 40 1 1 0 0 0 41 38 1 0 0 0 0 42 39 1 0 0 0 0 41 43 1 1 0 0 0 44 41 1 0 0 0 0 44 42 1 0 0 0 0 42 45 1 1 0 0 0 44 46 1 6 0 0 0 M END " a benzopyrone derivative; water-soluble flavonoid f 12 15 3 0 0 1 10 NA 16 8 InChI=1S/C30H36O16/c1-12-23(34)25(36)27(38)29(43-12)42-11-21-24(35)26(37)28(39)30(46-21)44-14-8-19(41-6-5-31)22-16(33)10-18(45-20(22)9-14)13-3-4-17(40-2)15(32)7-13/h3-4,7-10,12,21,23-32,34-39H,5-6,11H2,1-2H3/t12-,21+,23-,24+,25+,26-,27+,28+,29+,30+/m0/s1 COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(OCCO)C=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1 26 XYFLWVOTXWXNAM-WTNNCJBMSA-N 3490 C45H56N6O14S 937.03 2084 4599-60-4 penimepicycline -cycline f NA 1179 C17H36N2 268.488 3845 -4.27 -7.35 2624-50-2 0 trimethidinium " -INDIGO-08151712092D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.8545 -2.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8545 -3.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1400 -2.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1400 -3.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6569 -2.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6569 -3.5874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2403 -2.9478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1400 -1.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 -2.9478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4451 -2.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3861 -3.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9547 -2.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6692 -2.9478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8236 -3.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3837 -2.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -2.9478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8126 -2.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -3.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8126 -3.3603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 7 6 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 9 4 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 7 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 M CHG 2 7 1 16 1 M END " f 0 17 0 0 0 0 4 NA 2 0 InChI=1S/C17H36N2/c1-16(2)15-9-10-17(16,3)14-19(7,13-15)12-8-11-18(4,5)6/h15H,8-14H2,1-7H3/q+2 CC1(C)C2CCC1(C)C[N+](C)(CCC[N+](C)(C)C)C2 9 GPUGLFZXYGTLBI-UHFFFAOYSA-N 3491 C33H38N4O6 586.689 1482 3.07 -3.74 97682-44-5 112.51 1 irinotecan 26 -tecan " -INDIGO-08151712112D 43 49 0 0 0 0 0 0 0 0999 V2000 0.3521 -2.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0666 -3.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3623 -3.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0748 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3623 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -3.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0748 -1.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0748 -4.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3501 -4.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -4.0554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.9776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0748 -5.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3501 -5.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2141 -3.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2141 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3623 -5.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0645 -5.7157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9265 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2141 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9265 -1.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7790 -5.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6389 -3.2243 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6389 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7790 -4.4771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4934 -5.7157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6389 -4.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3533 -3.6358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3513 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3513 -1.9776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2059 -5.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4934 -6.5407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3533 -4.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0658 -3.2202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9224 -5.7157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2059 -6.9522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9224 -6.5407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6368 -6.9522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3513 -6.5407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6368 -7.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0658 -6.9522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3513 -8.1907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0658 -7.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 11 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 18 22 1 0 0 0 0 19 21 2 0 0 0 0 23 19 1 0 0 0 0 21 24 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 27 1 1 0 0 0 23 28 1 6 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 26 31 1 0 0 0 0 26 32 1 0 0 0 0 27 33 1 0 0 0 0 29 30 1 0 0 0 0 29 34 2 0 0 0 0 31 35 1 0 0 0 0 32 36 1 0 0 0 0 35 37 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 39 41 1 0 0 0 0 40 42 1 0 0 0 0 41 43 1 0 0 0 0 42 43 1 0 0 0 0 M END " Irinotecan is a derivative of camptothecin. Camptothecins act as specific inhibitors of the enzyme DNA topoisomerase I. Irinotecan and its active metabolite SN-38 bind reversibly to the topoisomerase I-DNA complex and induce single-strand DNA lesions which block the DNA replication fork and are responsible for the cytotoxicity. Irinotecan is metabolized by carboxylesterase to SN-38. SN-38 is approximately 1000 times as potent as irinotecan as an inhibitor of topoisomerase I purified from human and rodent tumour cell lines. f 9 17 7 0 0 3 5 NA 10 1 InChI=1S/C33H38N4O6/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3/t33-/m0/s1 CCC1=C2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)C2=NC2=CC=C(OC(=O)N3CCC(CC3)N3CCCCC3)C=C12 38 18 UWKQSNNFCGGAFS-XIFFEERXSA-N OFP 3492 C30H26F6N4O2 588.554 3677 8.96 -5.32 55300-29-3 57.7 2 antrafenine -fenine " -INDIGO-08151712112D 42 46 0 0 0 0 0 0 0 0999 V2000 2.8578 -3.9346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.1096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -4.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -2.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -2.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5866 -5.1711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2785 -3.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4330 -3.1096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8701 -5.5826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3072 -5.5723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -4.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4330 -1.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.4473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7206 -2.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1577 -5.1711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8701 -6.4076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0155 -5.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7206 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4350 -5.5703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 -1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7206 -5.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7104 -1.8629 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4074 -0.7370 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4176 -0.7370 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.5580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -5.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -5.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -6.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -6.3830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1515 -6.7822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8660 -6.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1515 -7.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5805 -6.7822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8660 -8.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2929 -6.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5805 -7.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0155 -6.7699 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.7064 -5.6563 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.8814 -5.6563 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 15 2 0 0 0 0 11 17 1 0 0 0 0 11 18 2 0 0 0 0 12 19 2 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 35 37 2 0 0 0 0 36 38 1 0 0 0 0 36 39 2 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 38 42 1 0 0 0 0 M END " f 21 8 1 0 6 1 10 NA 6 1 InChI=1S/C30H26F6N4O2/c31-29(32,33)20-4-3-5-22(18-20)40-14-12-39(13-15-40)16-17-42-28(41)24-6-1-2-7-25(24)38-26-10-11-37-27-19-21(30(34,35)36)8-9-23(26)27/h1-11,18-19H,12-17H2,(H,37,38) FC(F)(F)C1=CC=CC(=C1)N1CCN(CCOC(=O)C2=C(NC3=CC=NC4=CC(=CC=C34)C(F)(F)F)C=CC=C2)CC1 29 NWGGKKGAFZIVBJ-UHFFFAOYSA-N 3493 C29H32O13 588.562 1112 0.59 -2.78 33419-42-0 160.83 2 etoposide 12 " -INDIGO-08151712112D 47 53 0 0 0 0 0 0 0 0999 V2000 -3.5006 -5.8753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9172 -5.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4924 -5.2919 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9172 -4.4607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7800 -5.7075 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4924 -4.4607 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2048 -4.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0676 -5.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7800 -6.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7800 -4.0452 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0676 -4.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6469 -5.7075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4944 -6.9460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0655 -6.9460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7800 -3.2202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6469 -4.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3593 -5.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4944 -7.7710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0655 -7.7710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0655 -2.8087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3593 -4.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7841 -5.2919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2089 -8.1825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7800 -8.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6489 -8.1825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6469 -3.2243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0655 -1.9776 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0717 -4.0452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7841 -4.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9234 -7.7710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7800 -9.0075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3634 -7.7710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3593 -2.8087 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7800 -1.5640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6469 -1.5620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3593 -1.9776 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0717 -3.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6469 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0717 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7862 -2.8087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7862 -1.9776 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4986 -1.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4924 -6.1169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4924 -3.6357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0655 -3.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3593 -3.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3593 -1.1525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 6 3 1 0 0 0 0 3 43 1 6 0 0 0 4 7 1 0 0 0 0 5 8 1 1 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 10 6 1 0 0 0 0 6 44 1 1 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 6 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 20 15 1 1 0 0 0 16 21 2 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 18 24 2 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 27 20 1 0 0 0 0 20 45 1 6 0 0 0 21 28 1 0 0 0 0 22 29 1 0 0 0 0 23 30 1 0 0 0 0 24 31 1 0 0 0 0 25 32 1 0 0 0 0 33 26 1 0 0 0 0 27 34 1 6 0 0 0 27 35 1 0 0 0 0 28 29 1 0 0 0 0 36 33 1 0 0 0 0 33 37 1 0 0 0 0 33 46 1 6 0 0 0 35 36 1 0 0 0 0 35 38 1 1 0 0 0 36 39 1 0 0 0 0 36 47 1 1 0 0 0 37 40 1 0 0 0 0 41 39 1 0 0 0 0 41 40 1 0 0 0 0 41 42 1 6 0 0 0 M END " A semisynthetic derivative of PODOPHYLLOTOXIN that exhibits antitumor activity. Etoposide inhibits DNA synthesis by forming a complex with topoisomerase II and DNA. This complex induces breaks in double stranded DNA and prevents repair by topoisomerase II binding. Accumulated breaks in DNA prevent entry into the mitotic phase of cell division, and lead to cell death. Etoposide acts primarily in the G2 and S phases of the cell cycle. f 12 16 1 0 0 1 5 NA 13 3 InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15+,20-,21-,22+,24-,25-,26-,27-,29+/m1/s1 COC1=CC(=CC(OC)=C1O)[C@H]1[C@@H]2[C@H](COC2=O)[C@H](O[C@@H]2O[C@@H]3CO[C@@H](C)O[C@H]3[C@H](O)[C@H]2O)C2=C1C=C1OCOC1=C2 35 8 VJJPUSNTGOMMGY-MRVIYFEKSA-N OFP 3495 C33H38N2O8 590.673 3825 4 -4.8 73573-42-9 119.55 1 rescimetol " -INDIGO-08151712112D 46 51 0 0 0 0 0 0 0 0999 V2000 -1.4334 -4.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1481 -4.4804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4334 -5.7172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7187 -4.4804 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8627 -4.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7187 -3.6490 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0061 -4.8961 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4314 -3.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -3.2333 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0061 -5.7213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7065 -4.4804 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4314 -2.3999 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0061 -2.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7065 -3.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -6.1329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4211 -4.8920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1440 -1.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7187 -1.9842 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1358 -4.4804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1440 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8586 -2.3999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7187 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8504 -4.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1358 -3.6552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5712 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4314 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5712 -1.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5651 -4.4804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2838 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2838 -2.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2797 -4.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9964 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9964 -1.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2797 -5.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9964 -4.4804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7111 -2.3979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9964 -6.1309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7111 -4.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4257 -1.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9964 -6.9561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7111 -5.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2818 -7.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4257 -6.1309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4314 -1.5747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7187 -2.8238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -4.0586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 5 1 0 0 0 0 4 1 1 1 0 0 0 4 6 1 0 0 0 0 7 4 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 45 1 6 0 0 0 7 10 1 6 0 0 0 11 7 1 0 0 0 0 12 8 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 46 1 6 0 0 0 10 15 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 1 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 44 1 1 0 0 0 13 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 19 24 2 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 22 26 1 0 0 0 0 23 28 2 0 0 0 0 25 27 2 0 0 0 0 25 29 1 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 29 32 2 0 0 0 0 30 33 2 0 0 0 0 31 34 2 0 0 0 0 31 35 1 0 0 0 0 32 33 1 0 0 0 0 33 36 1 0 0 0 0 34 37 1 0 0 0 0 35 38 2 0 0 0 0 36 39 1 0 0 0 0 37 40 1 0 0 0 0 37 41 2 0 0 0 0 38 41 1 0 0 0 0 40 42 1 0 0 0 0 41 43 1 0 0 0 0 M END " f 14 15 4 0 0 2 9 NA 10 2 InChI=1S/C33H38N2O8/c1-39-20-7-8-21-22-11-12-35-17-19-14-28(43-29(37)10-6-18-5-9-26(36)27(13-18)40-2)32(41-3)30(33(38)42-4)23(19)16-25(35)31(22)34-24(21)15-20/h5-10,13,15,19,23,25,28,30,32,34,36H,11-12,14,16-17H2,1-4H3/b10-6+/t19-,23+,25-,28-,30+,32+/m1/s1 CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C(NC5=C4C=CC(OC)=C5)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)\C=C\C1=CC(OC)=C(O)C=C1 35 MMUMZMIKZXSFSD-ADSVITMPSA-N 3496 C32H44F3N3O2S 591.78 1213 9.45 -6.38 5002-47-1 36.02 2 fluphenazine decanoate 6 " -INDIGO-08151712112D 41 44 0 0 0 0 0 0 0 0999 V2000 -10.7171 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -8.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -9.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -11.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -13.2000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -11.1375 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6993 -12.2645 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8743 -10.8355 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 22 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 30 35 1 0 0 0 0 33 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 18 40 1 0 0 0 0 40 41 1 0 0 0 0 15 41 1 0 0 0 0 M END " f 12 19 1 0 3 1 17 NA 5 0 InChI=1S/C32H44F3N3O2S/c1-2-3-4-5-6-7-8-14-31(39)40-24-23-37-21-19-36(20-22-37)17-11-18-38-27-12-9-10-13-29(27)41-30-16-15-26(25-28(30)38)32(33,34)35/h9-10,12-13,15-16,25H,2-8,11,14,17-24H2,1H3 CCCCCCCCCC(=O)OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1 22 6 VIQCGTZFEYDQMR-UHFFFAOYSA-N OFP 3512 C31H33F3N2O5S 602.67 3609 7.76 -6.47 174484-41-4 105.59 2 tipranavir 2 -navir " -INDIGO-08151712112D 42 45 0 0 0 0 0 0 0 0999 V2000 -3.5743 -4.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -3.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -3.9264 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0032 -4.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -3.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1475 -4.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -3.1014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7177 -3.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0032 -5.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -3.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1475 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4321 -4.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7177 -5.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -2.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -4.3379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -3.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1475 -1.8629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4321 -5.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -2.6879 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7165 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -3.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -3.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -3.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -2.6879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -3.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8558 -3.1014 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2693 -3.8159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4443 -3.8159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2847 -3.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.8629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2847 -1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7156 -1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4301 -1.8629 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1271 -0.7370 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3021 -0.7370 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 1 0 0 0 2 4 1 0 0 0 0 3 5 1 6 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 12 17 1 0 0 0 0 12 18 2 0 0 0 0 13 19 2 0 0 0 0 14 19 1 0 0 0 0 20 17 1 0 0 0 0 20 21 1 6 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 26 29 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 35 37 2 0 0 0 0 36 38 2 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 M END " Tipranavir is an HIV-1 protease inhibitor that inhibits the virus-specific processing of the viral Gag and Gag-Pol polyproteins in HIV-1 infected cells, thus preventing formation of mature virions. There was some evidence of in vitro activity against SARS-CoV-2, but no clinical trial data was found to support use in the treatment of COVID-19. f 17 11 3 0 3 1 11 NA 7 2 InChI=1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,36-37H,3-4,15-17,19H2,1-2H3/t25-,30-/m1/s1 CCC[C@@]1(CCC2=CC=CC=C2)CC(O)=C([C@H](CC)C2=CC(NS(=O)(=O)C3=CC=C(C=N3)C(F)(F)F)=CC=C2)C(=O)O1 28 1 SUJUHGSWHZTSEU-FYBSXPHGSA-N OFP 3499 C22H27N9O7S2 593.63 560 1.56 -3.76 82547-81-7 206.11 2 cefteram pivoxil cef- " -INDIGO-08151712112D 41 44 0 0 0 0 0 0 0 0999 V2000 0.9908 -5.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2764 -6.3257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7053 -6.3257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9908 -5.0893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4381 -5.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2743 -4.6757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7032 -4.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1526 -6.3257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2743 -3.8507 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5507 -4.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4198 -5.0893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7032 -3.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8670 -5.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5507 -3.8507 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9908 -3.4392 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1341 -5.2592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1342 -4.6757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5815 -6.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8670 -5.0893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2631 -3.4392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4003 -3.9039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7872 -5.1814 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2959 -5.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5815 -7.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2959 -6.7393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2631 -2.6142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2315 -3.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4690 -4.6757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4627 -1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5486 -2.2007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7167 -3.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2877 -1.9202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7483 -1.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0022 -2.3338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0952 -2.0124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4821 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7167 -1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4115 -1.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6510 -0.7370 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3767 -1.7503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2743 -3.0257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 9 6 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 14 9 1 0 0 0 0 9 15 1 0 0 0 0 9 41 1 6 0 0 0 14 10 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 12 15 1 0 0 0 0 13 18 1 0 0 0 0 13 19 2 0 0 0 0 14 20 1 1 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 20 26 1 0 0 0 0 21 27 2 0 0 0 0 22 28 2 0 0 0 0 26 29 1 0 0 0 0 26 30 2 0 0 0 0 27 28 1 0 0 0 0 27 31 1 0 0 0 0 29 32 2 0 0 0 0 29 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 2 0 0 0 0 34 37 1 0 0 0 0 35 38 2 0 0 0 0 36 39 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 M END " f 4 11 7 0 0 5 12 NA 16 2 InChI=1S/C22H27N9O7S2/c1-10-26-29-30(27-10)6-11-7-39-18-14(25-16(32)13(28-36-5)12-8-40-21(23)24-12)17(33)31(18)15(11)19(34)37-9-38-20(35)22(2,3)4/h8,14,18H,6-7,9H2,1-5H3,(H2,23,24)(H,25,32)/b28-13-/t14-,18-/m1/s1 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(CN3N=NC(C)=N3)=C(N2C1=O)C(=O)OCOC(=O)C(C)(C)C)C1=CSC(N)=N1 27 UIYAXIPXULMHAI-JLGRZTKVSA-N 3500 C25H30N4O9S2 594.65 2539 1.74 -3.32 76497-13-7 182.48 2 sultamicillin -cillin " -INDIGO-08151712112D 43 47 0 0 0 0 0 0 0 0999 V2000 -3.9777 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6921 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6921 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9777 -2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2632 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2632 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5487 -0.6187 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5487 0.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8343 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1198 -0.6188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8343 -1.8562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2948 -0.6188 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5302 0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2948 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5302 -0.6188 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3148 -0.8737 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7997 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3148 0.4612 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5698 1.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0178 1.8589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3768 1.4173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8782 0.7896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3831 0.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5142 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6317 2.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4387 2.3734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6937 3.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5007 3.3295 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1417 3.7711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1138 2.7774 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8282 3.1899 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6567 3.9969 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8363 4.0831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5262 2.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2407 2.4754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3127 1.2661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0394 4.2967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0498 4.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5427 3.6024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5302 -1.4438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2948 -1.4438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8702 4.7938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4817 3.9969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 1 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 1 0 0 0 0 13 14 1 0 0 0 0 15 13 1 0 0 0 0 14 12 1 0 0 0 0 12 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 15 16 1 0 0 0 0 13 18 1 0 0 0 0 18 19 1 1 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 14 22 2 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 21 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 28 27 1 1 0 0 0 27 29 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 28 30 1 0 0 0 0 28 33 1 0 0 0 0 34 35 1 0 0 0 0 30 34 1 0 0 0 0 35 31 1 0 0 0 0 34 36 2 0 0 0 0 33 37 1 0 0 0 0 33 38 1 0 0 0 0 31 39 1 1 0 0 0 15 40 1 1 0 0 0 12 41 1 1 0 0 0 32 42 2 0 0 0 0 32 43 2 0 0 0 0 M END " contains ampicillin & sulbactam f 6 14 5 0 0 5 9 NA 13 2 InChI=1S/C25H30N4O9S2/c1-24(2)17(29-20(32)16(21(29)39-24)27-19(31)15(26)12-8-6-5-7-9-12)22(33)37-11-38-23(34)18-25(3,4)40(35,36)14-10-13(30)28(14)18/h5-9,14-18,21H,10-11,26H2,1-4H3,(H,27,31)/t14-,15-,16-,17+,18+,21-/m1/s1 CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)C3=CC=CC=C3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2[C@@H](CC2=O)S(=O)(=O)C1(C)C 32 OPYGFNJSCUDTBT-PMLPCWDUSA-N 3501 C26H45NO7SSe 590.63 4059 0.06 -3.76 75018-70-1 144.16 selenium (75Se) tauroselcholic acid " -INDIGO-08151712112D 41 44 0 0 0 0 0 0 0 0999 V2000 -1.7983 -5.1700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5123 -4.7587 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5123 -3.9281 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2264 -5.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8004 -3.5128 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2264 -3.5128 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9383 -4.7587 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8004 -2.6822 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3764 -3.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9383 -3.9281 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2264 -2.6822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6503 -5.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8004 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0884 -2.2648 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5123 -2.2648 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3764 -2.6822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9383 -3.1036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6503 -3.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3623 -4.7587 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3744 -1.8536 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5123 -1.4403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3623 -3.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0763 -5.1700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3376 -2.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3744 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0598 -1.8658 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 1.7738 -2.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4939 -1.8781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2080 -2.2914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4939 -1.0536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9281 -1.8904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6421 -2.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3623 -1.9047 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7878 -1.1968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9633 -1.1825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0763 -2.3159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5123 -3.1036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2264 -4.3373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8004 -4.3373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9383 -5.5832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0884 -1.4403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 3 37 1 1 0 0 0 7 4 1 0 0 0 0 8 5 1 0 0 0 0 5 9 1 0 0 0 0 5 39 1 6 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 38 1 6 0 0 0 10 7 1 0 0 0 0 7 12 1 0 0 0 0 7 40 1 1 0 0 0 8 13 1 1 0 0 0 8 14 1 0 0 0 0 15 8 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 1 0 0 0 10 18 1 0 0 0 0 15 11 1 0 0 0 0 19 12 1 0 0 0 0 14 16 1 0 0 0 0 14 20 1 1 0 0 0 14 41 1 6 0 0 0 15 21 1 6 0 0 0 18 22 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 6 0 0 0 20 24 1 0 0 0 0 20 25 1 6 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 2 0 0 0 0 33 36 1 0 0 0 0 M ISO 1 26 75 M END " f 0 25 1 0 0 1 8 NA 8 5 InChI=1S/C26H45NO7SSe/c1-15(13-36-14-23(31)27-8-9-35(32,33)34)18-4-5-19-24-20(12-22(30)26(18,19)3)25(2)7-6-17(28)10-16(25)11-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1/i36-4 C[C@H](C[75Se]CC(=O)NCCS(O)(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C 23 JCMLWGQJPSGGEI-DJQDYNOGSA-N 3503 C27H31O15 595.529 3975 -0.84 -2.85 18719-76-1 252.36 3 keracyanin " -INDIGO-08151712112D 42 46 0 0 0 0 0 0 0 0999 V2000 -0.3603 -4.4546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0748 -4.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -5.2796 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0748 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -4.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -5.6931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0748 -5.6911 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7872 -2.7964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -4.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -6.5161 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7892 -5.2796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0748 -6.5181 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4996 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -4.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -6.9296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -6.9296 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7892 -6.9296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -2.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -5.2837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9264 -4.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -6.5161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -7.7546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9264 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4955 -6.9296 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6409 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4955 -7.7546 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2099 -6.5161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 -8.1661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2099 -8.1661 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9244 -6.9296 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2099 -8.9911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9244 -7.7546 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6388 -6.5161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6388 -8.1661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 1 1 6 0 0 0 3 6 1 0 0 0 0 7 3 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 7 12 1 1 0 0 0 13 7 1 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 14 1 0 0 0 0 10 17 2 0 0 0 0 11 18 1 6 0 0 0 19 11 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 6 0 0 0 14 21 2 0 0 0 0 15 22 1 0 0 0 0 16 23 2 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 19 27 1 1 0 0 0 21 28 1 0 0 0 0 22 29 1 0 0 0 0 22 30 2 0 0 0 0 23 30 1 0 0 0 0 25 28 2 0 0 0 0 28 32 1 0 0 0 0 30 33 1 0 0 0 0 31 26 1 6 0 0 0 34 31 1 0 0 0 0 31 35 1 0 0 0 0 34 36 1 1 0 0 0 37 34 1 0 0 0 0 38 35 1 0 0 0 0 37 39 1 1 0 0 0 40 37 1 0 0 0 0 40 38 1 0 0 0 0 38 41 1 1 0 0 0 40 42 1 6 0 0 0 M CHG 1 8 1 M END " an anthocyanin compound f 15 12 0 0 0 0 6 NA 15 10 InChI=1S/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31)/p+1/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 25 USNPULRDBDVJAO-FXCAAIILSA-O 3507 C34H38N4O6 598.7 3274 5.46 -4.2 14459-29-1 172.42 3 hematoporphyrin " -INDIGO-08151712112D 44 48 0 0 0 0 0 0 0 0999 V2000 1.9497 -2.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6645 -2.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2329 -2.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3792 -2.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8213 -3.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7086 -1.9743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0940 -2.5006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3792 -1.2636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2329 -3.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0082 -3.2154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8233 -1.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0082 -2.3880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8213 -4.6469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7270 -1.9743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2370 -5.3637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -4.6469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4438 -2.3839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9518 -5.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7148 -5.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -5.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1566 -1.9743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4438 -3.2092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6665 -5.3637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8151 -6.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7168 -5.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1566 -1.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6665 -2.5109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2549 -3.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3813 -5.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4336 -5.4764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8713 -0.7373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4418 -0.7373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4857 -2.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6665 -3.9383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0960 -5.3637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3813 -6.6028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4336 -4.6510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1443 -5.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2590 -4.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2590 -6.7052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6665 -5.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3813 -5.7795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0960 -5.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3813 -6.6048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 9 13 2 0 0 0 0 10 12 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 21 27 2 0 0 0 0 22 28 2 0 0 0 0 23 29 1 0 0 0 0 25 30 2 0 0 0 0 26 31 1 0 0 0 0 26 32 1 0 0 0 0 27 28 1 0 0 0 0 27 33 1 0 0 0 0 28 34 1 0 0 0 0 29 35 1 0 0 0 0 29 36 2 0 0 0 0 30 37 1 0 0 0 0 30 38 1 0 0 0 0 34 39 2 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 38 41 2 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 M END " Iron-free derivatives of heme with 4 methyl groups, 2 hydroxyethyl groups and 2 propionic acid groups attached to the pyrrole rings. Some of these PHOTOSENSITIZING AGENTS are used in the PHOTOTHERAPY of malignant NEOPLASMS. f 20 12 2 0 0 2 8 NA 10 6 InChI=1S/C34H38N4O6/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27/h11-14,19-20,36-37,39-40H,7-10H2,1-6H3,(H,41,42)(H,43,44)/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13- CC(O)C1=C(C)/C2=C/C3=N/C(=C\C4=C(CCC(O)=O)C(C)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(C)=C4C(C)O)/C(CCC(O)=O)=C3C 30 UJKPHYRXOLRVJJ-AMPAVEGJSA-N 3508 C30H24N4O10 600.54 1916 1.27 -4.01 15351-13-0 186.22 2 nicofuranose nico- " -INDIGO-08151712112D 44 48 0 0 0 0 0 0 0 0999 V2000 1.1218 -3.1444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1218 -3.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4012 -2.7452 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4074 -4.3829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8363 -4.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4299 -2.7452 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6694 -1.9735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8363 -5.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5528 -3.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1362 -3.1690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -1.9735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3839 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2999 -2.5037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0143 -1.4678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5528 -5.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2652 -4.3829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1362 -3.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3818 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0983 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2652 -5.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4217 -4.4075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8506 -4.4075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0963 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8128 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8506 -5.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5671 -3.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8128 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8128 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5272 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5671 -5.6440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2795 -4.4075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8128 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5272 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5272 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2417 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2795 -5.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5272 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2417 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2417 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9561 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2417 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9561 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9561 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9561 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 1 1 1 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 6 0 0 0 11 6 1 0 0 0 0 7 12 1 6 0 0 0 7 13 1 1 0 0 0 7 14 1 0 0 0 0 8 15 2 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 14 1 0 0 0 0 11 18 1 1 0 0 0 12 19 1 0 0 0 0 15 20 1 0 0 0 0 16 20 2 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 22 25 1 0 0 0 0 22 26 2 0 0 0 0 23 27 1 0 0 0 0 24 28 2 0 0 0 0 24 29 1 0 0 0 0 25 30 2 0 0 0 0 26 31 1 0 0 0 0 27 32 2 0 0 0 0 27 33 1 0 0 0 0 29 34 1 0 0 0 0 29 35 2 0 0 0 0 30 36 1 0 0 0 0 31 36 2 0 0 0 0 33 37 1 0 0 0 0 33 38 2 0 0 0 0 34 39 2 0 0 0 0 35 40 1 0 0 0 0 37 41 2 0 0 0 0 38 42 1 0 0 0 0 39 43 1 0 0 0 0 40 43 2 0 0 0 0 41 44 1 0 0 0 0 42 44 2 0 0 0 0 M END " derivative of nicotinic acid that produces fewer side effects than pure nicotinic acid; used in peripheral vascular disease; also proposed as anticholesteremic; minor descriptor (75-84); on-line search NIACIN/AA (75-84); Index Medicus search NIACIN/AA (83-84), NICOTINIC ACIDS (75-82) f 20 6 4 0 0 4 14 NA 14 1 InChI=1S/C30H24N4O10/c35-26(19-5-1-9-31-13-19)40-17-23-24(42-28(37)21-7-3-11-33-15-21)25(43-29(38)22-8-4-12-34-16-22)30(39,44-23)18-41-27(36)20-6-2-10-32-14-20/h1-16,23-25,39H,17-18H2/t23-,24-,25+,30-/m1/s1 O[C@]1(COC(=O)C2=CN=CC=C2)O[C@H](COC(=O)C2=CN=CC=C2)[C@@H](OC(=O)C2=CN=CC=C2)[C@@H]1OC(=O)C1=CN=CC=C1 36 FUWFSXZKBMCSKF-ZASNTINBSA-N 3509 4104 64440-87-5 cideferron f NA 3511 2097 37300-21-3 pentosan polysulfate 2 A sulfated pentosyl polysaccharide with heparin-like properties. f NA 2 3515 C12H17NO2(C2H4O)7-9 326 104-31-4 benzonatate 177 f NA 139 3516 C31H44N2O10 604.697 893 3.64 -4.08 35898-87-4 114.46 2 dilazep " -INDIGO-08151712112D 43 45 0 0 0 0 0 0 0 0999 V2000 4.4103 -3.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6954 -3.2140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4103 -4.4513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1252 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9805 -3.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1252 -2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8401 -3.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2656 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8401 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5550 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5507 -3.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8401 -1.1492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5550 -2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2699 -3.6257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8358 -3.2140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5550 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2699 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9848 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6514 -2.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3196 -3.8593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9848 -2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0922 -2.0505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5060 -3.8593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8358 -2.4069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0222 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5507 -1.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2656 -2.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9805 -1.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6954 -2.4069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4103 -1.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4103 -1.1697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1252 -2.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1252 -3.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8401 -1.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8401 -3.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5550 -2.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8401 -4.4717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5550 -3.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2699 -1.9952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5550 -4.8835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2699 -3.6462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9848 -2.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9848 -3.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 17 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 34 36 2 0 0 0 0 35 37 1 0 0 0 0 35 38 2 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 37 40 1 0 0 0 0 38 41 1 0 0 0 0 39 42 1 0 0 0 0 41 43 1 0 0 0 0 M END " Coronary vasodilator with some antiarrhythmic activity. f 12 17 2 0 0 2 18 NA 12 0 InChI=1S/C31H44N2O10/c1-36-24-18-22(19-25(37-2)28(24)40-5)30(34)42-16-8-12-32-10-7-11-33(15-14-32)13-9-17-43-31(35)23-20-26(38-3)29(41-6)27(21-23)39-4/h18-21H,7-17H2,1-6H3 COC1=CC(=CC(OC)=C1OC)C(=O)OCCCN1CCCN(CCCOC(=O)C2=CC(OC)=C(OC)C(OC)=C2)CC1 20 QVZCXCJXTMIDME-UHFFFAOYSA-N 3517 C24H44O6(C2H4O)x(C2H4O)w(C2H4O)y(C2H4O)z 2227 9005-65-6 polysorbate 80 12 Sorbitan mono-9-octadecanoate poly(oxy-1,2-ethanediyl) derivatives; complex mixtures of polyoxyethylene ethers used as emulsifiers or dispersing agents in pharmaceuticals. f NA 12 3519 C32H47F5O3S 606.78 1255 7.54 -4.96 129453-61-8 57.53 2 fulvestrant 18 " -INDIGO-08151712112D 44 47 0 0 0 0 0 0 0 0999 V2000 -3.2182 -4.4663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5042 -4.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9323 -4.0530 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7902 -4.4663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9323 -3.2223 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6442 -4.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0761 -4.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6442 -2.8070 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2203 -2.8070 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3562 -4.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3621 -4.4663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3562 -3.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6442 -1.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2203 -1.9764 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7943 -2.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0682 -4.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3519 -4.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0682 -2.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9323 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2203 -1.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5083 -1.5610 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7943 -1.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7802 -4.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -4.4663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7802 -3.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5083 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4942 -4.4663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7820 -4.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4960 -4.4663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2100 -4.0530 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9241 -4.4663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2100 -3.2285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 -4.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3521 -4.4663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0662 -4.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7802 -4.4663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4774 -3.3389 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6529 -3.3389 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4942 -4.0530 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1935 -5.1803 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3690 -5.1803 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9323 -2.3978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6442 -3.6315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2203 -3.6315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 3 1 1 6 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 9 5 1 0 0 0 0 5 42 1 1 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 43 1 6 0 0 0 14 9 1 0 0 0 0 9 15 1 0 0 0 0 9 44 1 6 0 0 0 10 12 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 13 19 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 1 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 21 22 1 0 0 0 0 21 26 1 1 0 0 0 23 25 2 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 36 39 1 0 0 0 0 36 40 1 0 0 0 0 36 41 1 0 0 0 0 M END " An estradiol derivative and estrogen receptor antagonist that is used for the treatment of estrogen receptor-positive, locally advanced or metastatic breast cancer. f 6 26 0 0 5 0 15 NA 3 2 InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29-,30+,41?/m1/s1 C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)CC1=CC(O)=CC=C31 21 18 VWUXBMIQPBEWFH-WCCTWKNTSA-N OFP 3571 C15H12I3NO4 650.977 1585 2.33 -4.52 6893-02-3 92.78 1 liothyronine 64 " -INDIGO-08151712112D 23 24 0 0 0 0 0 0 0 0999 V2000 1.0727 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -0.7370 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.2120 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -4.0370 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.7984 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2161 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -2.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 9 14 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 19 17 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 1 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 M END " A T3 thyroid hormone normally synthesized and secreted by the thyroid gland in much smaller quantities than thyroxine (T4). Most T3 is derived from peripheral monodeiodination of T4 at the 5' position of the outer ring of the iodothyronine nucleus. The hormone finally delivered and used by the tissues is mainly T3. f 12 2 1 0 3 1 5 NA 5 3 InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1 N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C=C2)C(I)=C1)C(O)=O 13 43 AUYYCJSJGJYCDS-LBPRGKRZSA-N OFP 3520 C28H32O15 608.549 3157 0.23 -2.6 520-27-4 234.29 3 diosmin " -INDIGO-08151712112D 43 47 0 0 0 0 0 0 0 0999 V2000 1.0686 -5.2837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -4.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -4.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 -4.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -4.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -2.7964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -5.2837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -4.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4955 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4955 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7831 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9244 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -3.2120 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2120 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9244 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2120 -2.7985 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6389 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2120 -4.4485 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2120 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 -3.2120 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3554 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2120 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 -4.0370 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6429 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9264 -5.6870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6429 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9264 -6.5120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6429 -6.9235 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2140 -6.9235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3574 -6.5120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6429 -7.7485 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2140 -7.7485 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3574 -8.1620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9264 -8.1620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4975 -8.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9264 -8.9870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 18 21 1 0 0 0 0 19 16 1 6 0 0 0 19 22 1 0 0 0 0 23 19 1 0 0 0 0 21 24 1 0 0 0 0 25 22 1 0 0 0 0 23 26 1 1 0 0 0 27 23 1 0 0 0 0 24 28 1 0 0 0 0 25 29 1 6 0 0 0 30 25 1 0 0 0 0 30 27 1 0 0 0 0 27 31 1 6 0 0 0 29 32 1 0 0 0 0 30 33 1 1 0 0 0 34 32 1 6 0 0 0 35 34 1 0 0 0 0 34 36 1 0 0 0 0 35 37 1 1 0 0 0 38 35 1 0 0 0 0 39 36 1 0 0 0 0 38 40 1 1 0 0 0 41 38 1 0 0 0 0 41 39 1 0 0 0 0 39 42 1 1 0 0 0 41 43 1 6 0 0 0 M END " A bioflavonoid that strengthens vascular walls. f 12 13 3 0 0 1 7 NA 15 8 InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1 26 GZSOSUNBTXMUFQ-YFAPSIMESA-N 5226 5322 1803171-55-2 ravulizumab 1 -umab Ravulizumab-cwvz is a terminal complement inhibitor that specifically binds to the complement protein C5 with high affinity, thereby inhibiting its cleavage to C5a (the proinflammatory anaphylatoxin) and C5b (the initiating subunit of the terminal complement complex [C5b-9]) and preventing the generation of the terminal complement complex C5b9. ULTOMIRIS inhibits terminal complement-mediated intravascular hemolysis in patients with PNH. f NA 1 3521 C33H40N2O9 608.688 2370 3.96 -4.73 50-55-5 117.78 2 reserpine -serpine " -INDIGO-08151712112D 47 52 0 0 0 0 0 0 0 0999 V2000 -1.0749 -4.8913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7895 -4.4798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0749 -5.7164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -4.4798 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5040 -4.8913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -3.6485 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3522 -4.8954 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0728 -3.2329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 -3.2329 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3522 -5.7205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0647 -4.4798 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0728 -2.3996 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3522 -2.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0647 -3.6485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 -6.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 -4.8913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 -1.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -1.9840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4938 -4.4798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 -1.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4999 -2.3996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -1.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4938 -3.6547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2083 -4.8913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2124 -1.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0728 -0.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2124 -1.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2083 -5.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9229 -4.4798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9249 -0.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9249 -2.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9229 -6.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6374 -4.8913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6374 -1.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6374 -1.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9229 -6.9551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6374 -5.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3520 -4.4798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3520 -2.3975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6374 -7.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3520 -6.1300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0665 -4.8913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0665 -1.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0665 -5.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0728 -1.5745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -2.8234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 -4.0580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 5 1 0 0 0 0 4 1 1 1 0 0 0 4 6 1 0 0 0 0 7 4 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 46 1 6 0 0 0 7 10 1 6 0 0 0 11 7 1 0 0 0 0 12 8 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 47 1 6 0 0 0 10 15 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 1 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 45 1 1 0 0 0 13 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 22 26 1 0 0 0 0 24 28 2 0 0 0 0 24 29 1 0 0 0 0 25 27 2 0 0 0 0 25 30 1 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 29 33 2 0 0 0 0 30 34 2 0 0 0 0 31 35 2 0 0 0 0 32 36 1 0 0 0 0 32 37 2 0 0 0 0 33 37 1 0 0 0 0 33 38 1 0 0 0 0 34 35 1 0 0 0 0 35 39 1 0 0 0 0 36 40 1 0 0 0 0 37 41 1 0 0 0 0 38 42 1 0 0 0 0 39 43 1 0 0 0 0 41 44 1 0 0 0 0 M END " An alkaloid found in the roots of Rauwolfia serpentina and R. vomitoria. Reserpine inhibits the uptake of norepinephrine into storage vesicles resulting in depletion of catecholamines and serotonin from central and peripheral axon terminals. It has been used as an antihypertensive and an antipsychotic as well as a research tool, but its adverse effects limit its clinical use. f 14 17 2 0 0 2 10 NA 11 1 InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1 CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C(NC5=C4C=CC(OC)=C5)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)C1=CC(OC)=C(OC)C(OC)=C1 34 QEVHRUUCFGRFIF-MDEJGZGSSA-N OFM 3522 C33H40N2O9 608.688 1750 3.96 -4.73 865-04-3 117.78 2 methoserpidine -serpine " -INDIGO-08151712112D 47 52 0 0 0 0 0 0 0 0999 V2000 -1.0747 -4.8906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -4.4791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0747 -5.7156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -4.4791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5036 -4.8906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -3.6480 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3521 -4.8947 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0727 -3.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3521 -3.2324 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3521 -5.7197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0645 -4.4791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0727 -2.4013 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3521 -2.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0645 -3.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0665 -6.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7789 -4.8906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -1.9837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4934 -4.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4995 -2.4013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4934 -3.6541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2078 -4.8906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2119 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2119 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2078 -5.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9223 -4.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9243 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9243 -2.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9223 -6.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6367 -4.8906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6367 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6367 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9223 -6.9541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6367 -5.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3512 -4.4791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3512 -0.7411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6367 -7.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3512 -6.1291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0656 -4.8906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0656 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0656 -5.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.5763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -2.8230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3521 -4.0574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 5 1 0 0 0 0 4 1 1 1 0 0 0 4 6 1 0 0 0 0 7 4 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 46 1 6 0 0 0 7 10 1 6 0 0 0 11 7 1 0 0 0 0 12 8 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 47 1 6 0 0 0 10 15 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 1 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 45 1 1 0 0 0 13 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 22 26 1 0 0 0 0 24 28 2 0 0 0 0 24 29 1 0 0 0 0 25 27 2 0 0 0 0 25 30 1 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 29 33 2 0 0 0 0 30 34 2 0 0 0 0 31 35 2 0 0 0 0 32 36 1 0 0 0 0 32 37 2 0 0 0 0 33 37 1 0 0 0 0 33 38 1 0 0 0 0 34 35 1 0 0 0 0 34 39 1 0 0 0 0 36 40 1 0 0 0 0 37 41 1 0 0 0 0 38 42 1 0 0 0 0 39 43 1 0 0 0 0 41 44 1 0 0 0 0 M END " f 14 17 2 0 0 2 10 NA 11 1 InChI=1S/C33H40N2O9/c1-38-19-7-8-23-22(14-19)20-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)21(18)15-24(35)29(20)34-23/h7-8,11-12,14,18,21,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,21+,24-,27-,28+,31+/m1/s1 CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C(NC5=C4C=C(OC)C=C5)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)C1=CC(OC)=C(OC)C(OC)=C1 34 ULBNWNUHGJLQHO-VKMIBBQISA-N 3523 C36H39N3O6 609.723 837 7.85 -6.73 120054-86-6 111.01 2 dexniguldipine -dipine " -INDIGO-08151712112D 45 49 0 0 0 0 0 0 0 0999 V2000 0.7124 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4268 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1392 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4268 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8557 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1392 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8557 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8598 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8557 -3.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5784 -3.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8598 -2.7984 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5763 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -4.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -4.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5763 -4.0247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2908 -2.7861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5763 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -3.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5763 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2908 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -5.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -5.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2908 -4.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0052 -3.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5763 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2908 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1311 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4391 -2.7861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8557 -5.5539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0052 -4.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2908 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8619 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0052 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4105 -4.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -3.1853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0052 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4105 -5.2611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7022 -4.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6960 -5.6726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1249 -5.6726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 16 13 1 0 0 0 0 13 17 2 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 6 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 19 27 2 0 0 0 0 20 28 1 0 0 0 0 21 29 2 0 0 0 0 22 30 1 0 0 0 0 22 31 2 0 0 0 0 23 32 2 0 0 0 0 23 33 1 0 0 0 0 25 31 1 0 0 0 0 26 34 2 0 0 0 0 27 34 1 0 0 0 0 28 35 2 0 0 0 0 29 35 1 0 0 0 0 30 36 1 0 0 0 0 30 37 2 0 0 0 0 31 38 1 0 0 0 0 32 39 1 0 0 0 0 33 40 2 0 0 0 0 36 41 1 0 0 0 0 39 42 1 0 0 0 0 39 43 2 0 0 0 0 40 43 1 0 0 0 0 42 44 2 0 0 0 0 42 45 1 0 0 0 0 M CHG 2 42 1 45 -1 M END " f 18 12 6 0 0 2 12 NA 9 1 InChI=1S/C36H39N3O6/c1-25-31(34(40)44-3)33(27-12-10-17-30(24-27)39(42)43)32(26(2)37-25)35(41)45-23-11-20-38-21-18-36(19-22-38,28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-10,12-17,24,33,37H,11,18-23H2,1-3H3/t33-/m1/s1 COC(=O)C1=C(C)NC(C)=C([C@@H]1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCCN1CCC(CC1)(C1=CC=CC=C1)C1=CC=CC=C1 33 SVJMLYUFVDMUHP-MGBGTMOVSA-N 3564 C34H32N4O9 640.649 1917 3.73 -4.61 27959-26-8 176.99 2 nicomol nico- " -INDIGO-08151712112D 47 51 0 0 0 0 0 0 0 0999 V2000 1.4268 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8557 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8557 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4268 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4268 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0011 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0011 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8557 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8598 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8557 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8598 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2908 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8619 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2908 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0032 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8619 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0032 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 13 19 1 0 0 0 0 14 20 2 0 0 0 0 15 21 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 20 26 1 0 0 0 0 21 26 2 0 0 0 0 23 27 1 0 0 0 0 23 28 2 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 27 31 2 0 0 0 0 28 32 1 0 0 0 0 29 33 2 0 0 0 0 29 34 1 0 0 0 0 30 35 2 0 0 0 0 30 36 1 0 0 0 0 31 37 1 0 0 0 0 32 37 2 0 0 0 0 34 38 1 0 0 0 0 34 39 2 0 0 0 0 36 40 1 0 0 0 0 36 41 2 0 0 0 0 38 42 2 0 0 0 0 39 43 1 0 0 0 0 40 44 2 0 0 0 0 41 45 1 0 0 0 0 42 46 1 0 0 0 0 43 46 2 0 0 0 0 44 47 1 0 0 0 0 45 47 2 0 0 0 0 M END " f 20 10 4 0 0 4 16 NA 13 1 InChI=1S/C34H32N4O9/c39-28(24-6-1-12-35-16-24)44-20-33(21-45-29(40)25-7-2-13-36-17-25)10-5-11-34(32(33)43,22-46-30(41)26-8-3-14-37-18-26)23-47-31(42)27-9-4-15-38-19-27/h1-4,6-9,12-19,32,43H,5,10-11,20-23H2 OC1C(COC(=O)C2=CN=CC=C2)(COC(=O)C2=CN=CC=C2)CCCC1(COC(=O)C1=CN=CC=C1)COC(=O)C1=CN=CC=C1 36 VRAHPESAMYMDQI-UHFFFAOYSA-N 3524 C37H41N2O6 609.742 2781 2.95 -6.3 57-94-3 80.62 1 tubocurarine " -INDIGO-08151712112D 47 53 0 0 0 0 0 0 0 0999 V2000 2.1399 -6.5630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -6.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -6.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -7.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -6.1432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -8.2196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -8.2236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -6.5589 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -7.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -5.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8545 -7.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -6.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -6.9745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -8.2236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -4.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -4.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -5.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2218 -7.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7733 -6.2271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -7.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -4.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -4.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1378 -4.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -4.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -3.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1378 -4.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -4.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -2.8156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1378 -2.3999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -3.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -2.3999 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4252 -1.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -2.8238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -1.9842 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -2.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -2.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1399 -0.7413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8545 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -5.7336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -3.2252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 9 5 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 10 2 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 46 1 1 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 2 0 0 0 0 18 24 1 0 0 0 0 18 25 2 0 0 0 0 22 26 2 0 0 0 0 23 26 1 0 0 0 0 24 27 2 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 27 31 1 0 0 0 0 28 31 2 0 0 0 0 32 29 1 0 0 0 0 30 33 1 0 0 0 0 31 34 1 0 0 0 0 32 35 1 0 0 0 0 32 36 1 0 0 0 0 32 47 1 6 0 0 0 33 37 2 0 0 0 0 33 38 1 0 0 0 0 35 37 1 0 0 0 0 35 39 2 0 0 0 0 36 40 1 0 0 0 0 36 41 1 0 0 0 0 38 42 1 0 0 0 0 38 43 2 0 0 0 0 39 43 1 0 0 0 0 39 44 1 0 0 0 0 41 44 1 0 0 0 0 42 45 1 0 0 0 0 M CHG 1 14 1 M END " A neuromuscular blocker and active ingredient in CURARE; plant based alkaloid of Menispermaceae. f 24 13 0 0 0 0 2 NA 8 2 InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41)/p+1/t28-,29+/m0/s1 COC1=CC2=C3C=C1OC1=CC(C[C@@H]4C5=C(OC6=CC=C(C[C@@H]3N(C)CC2)C=C6)C(O)=C(OC)C=C5CC[N+]4(C)C)=CC=C1O 38 JFJZZMVDLULRGK-URLMMPGGSA-O OFM 3525 C27H30O16 610.521 3535 -1.36 -2.24 153-18-4 265.52 3 rutoside " -INDIGO-08151712112D 43 47 0 0 0 0 0 0 0 0999 V2000 -0.3603 -4.4545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0747 -4.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -5.8404 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0747 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -4.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -6.2540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0747 -6.2519 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7871 -2.7964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -5.2836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4995 -4.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -7.0769 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7892 -5.8404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0747 -7.0790 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4995 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -4.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -7.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -7.4904 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7892 -7.4904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -2.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -5.2836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9264 -4.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7830 -7.0769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -8.3154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9264 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4954 -7.4904 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6408 -2.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7830 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4954 -8.3154 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2099 -7.0769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 -8.7269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2099 -8.7269 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9243 -7.4904 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2099 -9.5519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9243 -8.3154 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6388 -7.0769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6388 -8.7269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 1 1 6 0 0 0 3 6 1 0 0 0 0 7 3 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 12 6 1 0 0 0 0 7 13 1 1 0 0 0 14 7 1 0 0 0 0 8 15 1 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 11 15 1 0 0 0 0 11 18 2 0 0 0 0 12 19 1 6 0 0 0 20 12 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 6 0 0 0 15 22 2 0 0 0 0 16 23 1 0 0 0 0 17 24 2 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 20 28 1 1 0 0 0 22 29 1 0 0 0 0 23 30 1 0 0 0 0 23 31 2 0 0 0 0 24 31 1 0 0 0 0 26 29 2 0 0 0 0 29 33 1 0 0 0 0 31 34 1 0 0 0 0 32 27 1 6 0 0 0 35 32 1 0 0 0 0 32 36 1 0 0 0 0 35 37 1 1 0 0 0 38 35 1 0 0 0 0 39 36 1 0 0 0 0 38 40 1 1 0 0 0 41 38 1 0 0 0 0 41 39 1 0 0 0 0 39 42 1 1 0 0 0 41 43 1 6 0 0 0 M END " A flavonol glycoside found in many plants, including BUCKWHEAT; TOBACCO; FORSYTHIA; HYDRANGEA; VIOLA, etc. It has been used therapeutically to decrease capillary fragility. f 12 12 3 0 0 1 6 NA 16 10 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 26 IKGXIBQEEMLURG-NVPNHPEKSA-N 5336 5331 93384-43-1 prabotulinumtoxinA PrabotulinumtoxinA-xvfs is an acetylcholine release inhibitor and a neuromuscular blocking agent f NA 5337 5332 onasemnogene abeparvovec ZOLGENSMA is a recombinant AAV9-based gene therapy designed to deliver a copy of the gene encoding the human SMN protein. SMA is caused by a bi-allelic mutation in the SMN1 gene, which results in insufficient SMN protein expression. Intravenous administration of ZOLGENSMA that results in cell transduction and expression of the SMN protein has been observed in two human case studies f NA 3526 C33H34N6O6 610.671 475 7.08 -5.48 145040-37-5 143.34 3 candesartan cilexetil 77 -sartan " -INDIGO-08151712112D 45 50 0 0 0 0 0 0 0 0999 V2000 1.7851 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9285 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9285 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -4.8620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -4.8620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6429 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3574 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6429 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -4.8620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0718 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3574 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3574 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0718 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0104 -3.7156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6736 -3.7156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -4.8620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7422 -4.4873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9111 -4.4873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3594 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3594 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0739 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0739 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 2 0 0 0 0 10 17 1 0 0 0 0 12 18 2 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 15 20 1 0 0 0 0 15 21 2 0 0 0 0 16 19 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 24 20 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 25 30 1 0 0 0 0 26 31 2 0 0 0 0 27 32 1 0 0 0 0 29 33 2 0 0 0 0 30 34 1 0 0 0 0 30 35 2 0 0 0 0 31 33 1 0 0 0 0 32 36 1 0 0 0 0 32 37 2 0 0 0 0 34 38 1 0 0 0 0 35 39 1 0 0 0 0 36 40 1 0 0 0 0 38 39 2 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 41 43 1 0 0 0 0 42 44 1 0 0 0 0 43 45 1 0 0 0 0 44 45 1 0 0 0 0 M END " a nonpeptide angiotensin II receptor antagonist t 20 11 2 0 0 2 13 NA 12 1 InChI=1S/C33H34N6O6/c1-3-42-32-34-28-15-9-14-27(31(40)43-21(2)44-33(41)45-24-10-5-4-6-11-24)29(28)39(32)20-22-16-18-23(19-17-22)25-12-7-8-13-26(25)30-35-37-38-36-30/h7-9,12-19,21,24H,3-6,10-11,20H2,1-2H3,(H,35,36,37,38) CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(=CC=C2)C(=O)OC(C)OC(=O)OC1CCCCC1 36 27 GHOSNRCGJFBJIB-UHFFFAOYSA-N OFP 3527 C35H38N4O6 610.711 1631 7.02 -5.79 89226-50-6 114.25 2 manidipine -nidipine " -INDIGO-08151712112D 45 49 0 0 0 0 0 0 0 0999 V2000 -1.5541 -3.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8396 -3.4313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5532 -4.6683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2676 -3.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1243 -3.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9821 -3.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2696 -2.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5902 -3.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6985 -3.4295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9830 -4.6688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5551 -2.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9821 -2.1933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3038 -3.8438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4130 -3.8420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6966 -2.6058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2677 -5.0808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6975 -5.0813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3057 -4.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0183 -3.4313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1255 -3.4308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4121 -4.6665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4119 -2.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2686 -5.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6966 -5.9058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0182 -5.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7346 -3.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1411 -2.6054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5532 -6.3182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9830 -6.3187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7327 -4.6687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8387 -5.9057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5541 -7.1437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4481 -5.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4482 -5.9080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1625 -4.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7337 -6.3205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1635 -6.3199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1617 -3.8437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8761 -5.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7346 -7.1449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1626 -7.1454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8761 -3.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5906 -4.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4482 -7.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5915 -3.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 6 4 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 12 15 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 14 21 2 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 17 24 2 0 0 0 0 18 25 1 0 0 0 0 19 26 1 0 0 0 0 20 27 1 0 0 0 0 23 28 1 0 0 0 0 23 29 2 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 26 30 1 0 0 0 0 28 31 2 0 0 0 0 28 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 34 36 2 0 0 0 0 34 37 1 0 0 0 0 35 38 2 0 0 0 0 35 39 1 0 0 0 0 36 40 1 0 0 0 0 37 41 2 0 0 0 0 38 42 1 0 0 0 0 39 43 2 0 0 0 0 40 44 2 0 0 0 0 41 44 1 0 0 0 0 42 45 2 0 0 0 0 43 45 1 0 0 0 0 M CHG 2 28 1 32 -1 M END " t 18 11 6 0 0 2 12 NA 10 1 InChI=1S/C35H38N4O6/c1-24-30(34(40)44-3)32(28-15-10-16-29(23-28)39(42)43)31(25(2)36-24)35(41)45-22-21-37-17-19-38(20-18-37)33(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-16,23,32-33,36H,17-22H2,1-3H3 COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1 33 ANEBWFXPVPTEET-UHFFFAOYSA-N 3565 C15H18I3NO3 641.026 2785 4.15 -5.3 27293-82-9 66.4 1 tyropanoate " -INDIGO-08151712112D 22 22 0 0 0 0 0 0 0 0999 V2000 1.7883 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -3.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -3.8859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7883 -3.8859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9330 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.7374 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7883 -3.2140 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -1.5630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -3.2140 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -2.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9330 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 2 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 M END " A diagnostic aid as a radiopaque medium in cholecystography. f 6 7 2 0 3 2 7 NA 4 2 InChI=1S/C15H18I3NO3/c1-3-5-12(20)19-14-11(17)7-10(16)9(13(14)18)6-8(4-2)15(21)22/h7-8H,3-6H2,1-2H3,(H,19,20)(H,21,22) CCCC(=O)NC1=C(I)C=C(I)C(CC(CC)C(O)=O)=C1I 9 YMOXVLQZFAUUKI-UHFFFAOYSA-N OFM 3529 C35H41N5O5 611.743 887 5.56 -3.64 17479-19-5 118.21 2 dihydroergocristine 2 -erg- " -INDIGO-08151712112D 48 55 0 0 0 0 0 0 0 0999 V2000 2.3092 -2.8885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 -2.8885 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6592 -2.8906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8957 -2.1761 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8957 -3.6030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2477 -2.1741 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6592 -4.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 -1.4576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7207 -2.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 -4.3154 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5793 -2.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6592 -1.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0757 -4.9009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8957 -0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7207 -0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 -5.4761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3092 -4.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2917 -2.5876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2600 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 -5.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7207 -3.6030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7207 -5.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0062 -2.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2917 -3.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 -5.4761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 -6.7146 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7207 -2.5876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0062 -3.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0573 -7.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4821 -7.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7207 -3.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0573 -7.9614 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4821 -7.9614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6551 -8.3769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 -8.3769 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1966 -8.3749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6551 -9.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3675 -7.9614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 -9.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0573 -9.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3675 -9.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0799 -8.3769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0573 -10.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3675 -10.4569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0799 -9.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0573 -8.7864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 -7.5519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -2.1761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 48 1 6 0 0 0 10 5 1 0 0 0 0 6 11 1 1 0 0 0 6 12 1 0 0 0 0 10 7 1 0 0 0 0 7 13 2 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 1 0 0 0 10 17 1 6 0 0 0 11 18 1 0 0 0 0 12 19 2 0 0 0 0 14 15 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 20 25 2 0 0 0 0 23 27 1 0 0 0 0 24 28 2 0 0 0 0 26 20 1 1 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 27 31 2 0 0 0 0 28 31 1 0 0 0 0 32 29 1 0 0 0 0 30 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 32 46 1 6 0 0 0 35 33 1 0 0 0 0 33 36 1 0 0 0 0 34 37 2 0 0 0 0 34 38 1 0 0 0 0 35 39 1 0 0 0 0 35 47 1 1 0 0 0 37 40 1 0 0 0 0 37 41 1 0 0 0 0 38 42 2 0 0 0 0 39 40 1 0 0 0 0 40 43 2 0 0 0 0 41 44 1 0 0 0 0 41 45 2 0 0 0 0 42 45 1 0 0 0 0 43 44 1 0 0 0 0 M END " A 9,10alpha-dihydro derivative of ERGOTAMINE that contains an isopropyl sidechain at the 2' position of the molecule. f 14 18 3 0 0 3 5 NA 10 3 InChI=1S/C35H41N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41)/t23-,25-,27-,28+,29+,34-,35+/m1/s1 CC(C)[C@@]1(NC(=O)[C@@H]2C[C@H]3[C@@H](CC4=CNC5=CC=CC3=C45)N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](CC3=CC=CC=C3)N2C1=O 42 2 DEQITUUQPICUMR-HJPBWRTMSA-N 3530 C31H36N2O11 612.632 1974 3.98 -4.8 303-81-1 196.1 2 novobiocin -mycin " -INDIGO-08151712112D 44 47 0 0 0 0 0 0 0 0999 V2000 -0.3562 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -2.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7830 -1.5640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -2.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -3.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7830 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -1.9775 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0686 -4.0492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7830 -2.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -1.5640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2099 -1.5640 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4975 -2.8025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -3.2201 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2099 -0.7390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9264 -1.9775 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2099 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2119 -2.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6408 -1.5640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9264 -2.8025 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4954 -3.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2099 -4.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2119 -1.9837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9264 -3.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3553 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6347 -3.2263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9264 -4.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6408 -2.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0697 -1.5640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3553 -2.8025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6347 -4.0513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6408 -4.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3553 -3.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6408 -5.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3553 -4.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9264 -5.6951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0697 -4.4586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2119 -5.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -5.6951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2119 -4.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 8 10 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 11 14 1 0 0 0 0 11 15 2 0 0 0 0 12 7 1 6 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 16 19 1 1 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 20 23 1 1 0 0 0 20 24 1 0 0 0 0 24 21 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 6 0 0 0 28 31 2 0 0 0 0 28 32 1 0 0 0 0 29 33 1 0 0 0 0 29 34 2 0 0 0 0 30 35 1 0 0 0 0 31 36 1 0 0 0 0 32 37 2 0 0 0 0 36 38 1 0 0 0 0 36 39 2 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 39 41 1 0 0 0 0 40 42 2 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 M END " An antibiotic compound derived from Streptomyces niveus. It has a chemical structure similar to coumarin. Novobiocin binds to DNA gyrase, and blocks adenosine triphosphatase (ATPase) activity. (From Reynolds, Martindale The Extra Pharmacopoeia, 30th ed, p189) f 12 12 7 0 0 3 9 NA 13 5 InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29-/m1/s1 CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](OC2=CC=C3C(O)=C(NC(=O)C4=CC(CC=C(C)C)=C(O)C=C4)C(=O)OC3=C2C)OC1(C)C 27 YJQPYGGHQPGBLI-KGSXXDOSSA-N 3531 C25H24N8O7S2 612.64 552 2.36 -3.96 70797-11-4 212.76 2 cefpiramide cef- " -INDIGO-08151712112D 43 47 0 0 0 0 0 0 0 0999 V2000 1.8874 -6.5119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1730 -6.9234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6019 -6.9234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8874 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1730 -5.2734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6019 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1730 -4.4484 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3480 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3164 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6019 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3480 -4.4484 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8874 -4.0369 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2354 -5.8569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0308 -5.2734 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3664 -4.0369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7453 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0809 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9827 -6.4587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4290 -5.1813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7953 -4.0369 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0809 -5.2734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4975 -7.1261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8139 -6.4587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0820 -5.6869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5118 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7953 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2263 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5118 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0829 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2263 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9407 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5118 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0829 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9407 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6552 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7953 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2263 -5.6869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6552 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3696 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7953 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3696 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0841 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1730 -3.6234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 7 5 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 11 7 1 0 0 0 0 7 12 1 0 0 0 0 7 43 1 6 0 0 0 11 8 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 1 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 20 17 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 6 0 0 0 20 26 1 0 0 0 0 23 24 2 0 0 0 0 25 27 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 30 2 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 29 33 2 0 0 0 0 31 34 1 0 0 0 0 31 35 2 0 0 0 0 32 36 2 0 0 0 0 33 36 1 0 0 0 0 34 37 1 0 0 0 0 34 38 2 0 0 0 0 35 39 1 0 0 0 0 36 40 1 0 0 0 0 38 41 1 0 0 0 0 39 41 2 0 0 0 0 41 42 1 0 0 0 0 M END " antipseudomonal cephalosporin derivative f 12 7 6 0 0 4 9 NA 15 5 InChI=1S/C25H24N8O7S2/c1-11-7-16(35)15(8-26-11)20(36)27-17(12-3-5-14(34)6-4-12)21(37)28-18-22(38)33-19(24(39)40)13(9-41-23(18)33)10-42-25-29-30-31-32(25)2/h3-8,17-18,23,34H,9-10H2,1-2H3,(H,26,35)(H,27,36)(H,28,37)(H,39,40)/t17-,18-,23-/m1/s1 CN1N=NN=C1SCC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](NC(=O)C1=CN=C(C)C=C1O)C1=CC=C(O)C=C1)C2=O)C(O)=O 32 PWAUCHMQEXVFJR-PMAPCBKXSA-N OFM 3535 C12H13I3N2O3 613.96 3307 1.86 -4 25827-76-3 83.63 1 iomeglamic acid io- " -INDIGO-08151712112D 20 20 0 0 0 0 0 0 0 0999 V2000 -0.7149 -1.5630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -0.7374 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -3.2140 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5745 -1.5630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5745 -3.2140 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 3.5745 -1.5630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -2.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 M END " f 6 4 2 0 3 2 5 NA 5 2 InChI=1S/C12H13I3N2O3/c1-17(8(18)3-2-4-9(19)20)12-7(14)5-6(13)11(16)10(12)15/h5H,2-4,16H2,1H3,(H,19,20) CN(C(=O)CCCC(O)=O)C1=C(I)C(N)=C(I)C=C1I 9 QIFJTEYRIMDFPK-UHFFFAOYSA-N 3536 C12H13I3N2O3 613.96 1451 1.84 -4.06 16034-77-8 83.63 1 iocetamic acid io- " -INDIGO-08151712112D 20 20 0 0 0 0 0 0 0 0999 V2000 0.0000 -2.1413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.1413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.1413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -2.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.3163 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -2.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.7913 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.1413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -3.3798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -2.1413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -3.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.7913 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 10 17 2 0 0 0 0 13 18 1 0 0 0 0 13 19 2 0 0 0 0 15 19 1 0 0 0 0 19 20 1 0 0 0 0 M END " was MH 1975-92 (see under IODOBENZENES 1975-90); use IODOBENZENES to search IOCETAMIC ACID 1975-92 f 6 4 2 0 3 2 4 NA 5 2 InChI=1S/C12H13I3N2O3/c1-5(12(19)20)4-17(6(2)18)11-8(14)3-7(13)10(16)9(11)15/h3,5H,4,16H2,1-2H3,(H,19,20) CC(CN(C(C)=O)C1=C(I)C(N)=C(I)C=C1I)C(O)=O 9 GSVQIUGOUKJHRC-UHFFFAOYSA-N OFM 3537 C23H46N6O13 614.65 1896 -6.47 -0.98 119-04-0 353.11 3 framycetin " -INDIGO-08151712112D 45 48 0 0 0 0 0 0 0 0999 V2000 -2.0226 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1873 -3.1403 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7391 -3.2120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4749 -3.5538 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1873 -2.3153 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7391 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4515 -3.6235 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4749 -4.3788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2416 -3.1403 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9018 -1.9038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4749 -1.9038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4515 -1.9735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4515 -4.4485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1680 -3.2120 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2395 -4.7903 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9560 -3.5538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2416 -2.3153 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4515 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1680 -2.3870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8825 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4790 -5.5621 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9233 -4.2847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9560 -1.9038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1659 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8825 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -6.2295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3102 -5.5621 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5763 -4.7903 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0246 -5.9756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2908 -4.3788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7391 -5.5621 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2908 -3.5538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7391 -4.7371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4515 -5.9756 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4515 -4.3256 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4515 -6.8006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1680 -5.5621 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4515 -3.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1680 -4.7371 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8825 -5.9756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1659 -3.0871 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8825 -4.3256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9018 -2.7288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4012 -5.3103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0246 -5.1506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 4 2 1 0 0 0 0 2 5 1 0 0 0 0 2 43 1 1 0 0 0 3 1 1 6 0 0 0 3 6 1 0 0 0 0 7 3 1 0 0 0 0 4 8 1 1 0 0 0 9 4 1 0 0 0 0 5 10 1 1 0 0 0 5 11 1 0 0 0 0 12 6 1 0 0 0 0 7 13 1 6 0 0 0 14 7 1 0 0 0 0 15 8 1 6 0 0 0 9 16 1 6 0 0 0 17 9 1 0 0 0 0 17 11 1 0 0 0 0 12 18 1 1 0 0 0 19 12 1 0 0 0 0 19 14 1 0 0 0 0 14 20 1 1 0 0 0 21 15 1 0 0 0 0 15 22 1 0 0 0 0 15 44 1 1 0 0 0 17 23 1 1 0 0 0 18 24 1 0 0 0 0 19 25 1 6 0 0 0 21 26 1 1 0 0 0 27 21 1 0 0 0 0 28 22 1 0 0 0 0 28 27 1 0 0 0 0 27 29 1 1 0 0 0 28 30 1 6 0 0 0 31 29 1 1 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 31 45 1 6 0 0 0 35 33 1 0 0 0 0 34 36 1 1 0 0 0 34 37 1 0 0 0 0 35 38 1 1 0 0 0 39 35 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 6 0 0 0 38 41 1 0 0 0 0 39 42 1 1 0 0 0 M END " A component of NEOMYCIN that is produced by Streptomyces fradiae. On hydrolysis it yields neamine and neobiosamine B. (From Merck Index, 11th ed) f 0 23 0 0 0 0 9 NA 19 13 InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1 NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O 16 PGBHMTALBVVCIT-VCIWKGPPSA-N 3539 C23H45N5O14 615.634 2067 -6.52 -0.89 7542-37-2 347.32 3 paromomycin 3 -mycin " -INDIGO-08151712112D 45 48 0 0 0 0 0 0 0 0999 V2000 -2.0226 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1873 -3.1403 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7391 -3.2120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4749 -3.5538 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1873 -2.3153 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7391 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4515 -3.6235 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4749 -4.3788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2416 -3.1403 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9018 -1.9038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4749 -1.9038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4515 -1.9735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4515 -4.4485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1680 -3.2120 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2395 -4.7903 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9560 -3.5538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2416 -2.3153 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4515 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1680 -2.3870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8825 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4790 -5.5621 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9233 -4.2847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9560 -1.9038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1659 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8825 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -6.2295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3102 -5.5621 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5763 -4.7903 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0246 -5.9756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2908 -4.3788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7391 -5.5621 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2908 -3.5538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7391 -4.7371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4515 -5.9756 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4515 -4.3256 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4515 -6.8006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1680 -5.5621 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4515 -3.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1680 -4.7371 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8825 -5.9756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1659 -3.0871 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8825 -4.3256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9018 -2.7288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4012 -5.3103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0246 -5.1506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 4 2 1 0 0 0 0 2 5 1 0 0 0 0 2 43 1 1 0 0 0 3 1 1 6 0 0 0 3 6 1 0 0 0 0 7 3 1 0 0 0 0 4 8 1 1 0 0 0 9 4 1 0 0 0 0 5 10 1 1 0 0 0 5 11 1 0 0 0 0 12 6 1 0 0 0 0 7 13 1 6 0 0 0 14 7 1 0 0 0 0 15 8 1 6 0 0 0 9 16 1 6 0 0 0 17 9 1 0 0 0 0 17 11 1 0 0 0 0 12 18 1 1 0 0 0 19 12 1 0 0 0 0 19 14 1 0 0 0 0 14 20 1 1 0 0 0 21 15 1 0 0 0 0 15 22 1 0 0 0 0 15 44 1 1 0 0 0 17 23 1 1 0 0 0 18 24 1 0 0 0 0 19 25 1 6 0 0 0 21 26 1 1 0 0 0 27 21 1 0 0 0 0 28 22 1 0 0 0 0 28 27 1 0 0 0 0 27 29 1 1 0 0 0 28 30 1 6 0 0 0 31 29 1 1 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 31 45 1 6 0 0 0 35 33 1 0 0 0 0 34 36 1 1 0 0 0 34 37 1 0 0 0 0 35 38 1 1 0 0 0 39 35 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 6 0 0 0 38 41 1 0 0 0 0 39 42 1 1 0 0 0 M END " An aminoglycoside antibacterial and antiprotozoal agent produced by species of STREPTOMYCES. f 0 23 0 0 0 0 9 NA 19 13 InChI=1S/C23H45N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)41-19-9(4-30)39-23(17(19)36)42-20-12(31)5(25)1-6(26)18(20)40-22-11(28)16(35)14(33)8(3-29)38-22/h5-23,29-36H,1-4,24-28H2/t5-,6+,7+,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1 NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O 16 3 UOZODPSAJZTQNH-LSWIJEOBSA-N OFP 3545 C38H52N6O2 624.874 4063 7.7 -3.91 110101-66-1 72.88 2 tirilazad " -INDIGO-08151712112D 48 55 0 0 0 0 0 0 0 0999 V2000 0.0450 -7.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0450 -8.1079 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0450 -8.9386 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7570 -7.6906 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6670 -7.6906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6670 -9.3539 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4690 -8.9386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7570 -6.8661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4690 -8.1079 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3810 -8.1079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3810 -8.9386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6670 -10.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4710 -6.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0430 -6.4549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1830 -7.6947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0930 -9.3539 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3810 -10.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4710 -5.6303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0930 -8.5294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0930 -10.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8049 -8.9386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7549 -5.2171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1830 -5.2191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8049 -10.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5169 -9.3539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7570 -4.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1830 -4.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5169 -10.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4690 -3.9813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2310 -10.5957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4690 -3.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7570 -2.7456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1830 -2.7456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7549 -1.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1830 -1.9211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4690 -1.5078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0409 -1.5078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8970 -1.5078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6117 -2.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2250 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5701 -1.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1793 -2.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2930 -1.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0557 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2310 -1.5119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -2.3078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6670 -8.5294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0450 -9.7631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 48 1 6 0 0 0 4 8 1 1 0 0 0 9 4 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 47 1 1 0 0 0 9 7 1 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 6 0 0 0 10 11 2 0 0 0 0 16 11 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 16 19 1 1 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 17 20 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 20 24 2 0 0 0 0 21 25 2 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 27 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 32 34 2 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 35 36 2 0 0 0 0 35 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 38 41 1 0 0 0 0 38 42 1 0 0 0 0 39 43 1 0 0 0 0 40 44 1 0 0 0 0 41 45 1 0 0 0 0 42 46 1 0 0 0 0 43 44 1 0 0 0 0 45 46 1 0 0 0 0 M END " a lazaroid; potent inhibitor of iron-dependent lipid peroxidation; has shown excellent activity in in vivo models of experimental central nervous system trauma & ischemia; structure given in first source; tradename Freedox f 4 26 8 0 0 2 6 NA 8 0 InChI=1S/C38H52N6O2/c1-26-22-31-29-9-8-27-23-28(45)10-12-37(27,2)30(29)11-13-38(31,3)35(26)32(46)25-41-18-20-43(21-19-41)34-24-33(42-14-4-5-15-42)39-36(40-34)44-16-6-7-17-44/h10-12,23-24,26,29,31,35H,4-9,13-22,25H2,1-3H3/t26-,29-,31+,35-,37+,38+/m1/s1 C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)CN1CCN(CC1)C1=NC(=NC(=C1)N1CCCC1)N1CCCC1 40 RBKASMJPSJDQKY-RBFSKHHSSA-N 3541 C25H28N6O7S3 620.71 534 2.58 -4.67 117467-28-4 175.4 2 cefditoren pivoxil 4 cef- " -INDIGO-08151712112D 43 46 0 0 0 0 0 0 0 0999 V2000 7.6083 -5.7474 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3234 -6.1599 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.0430 -5.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0430 -4.9156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3234 -4.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6083 -4.9156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7833 -4.9156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7833 -5.7474 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7487 -4.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3234 -3.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2104 -4.3312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6083 -6.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7833 -6.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9583 -5.7474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2456 -6.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5328 -5.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8203 -6.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2456 -6.9849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0112 -5.9469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5713 -6.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0776 -7.2760 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8203 -6.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7393 -6.6390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5328 -4.9156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2456 -4.5146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2456 -3.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6083 -3.2724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0430 -3.2724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0430 -2.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7487 -2.0396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4638 -2.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4638 -3.2724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1833 -2.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8984 -2.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5935 -1.3245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7708 -1.3245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4638 -4.9156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4638 -5.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7969 -6.2357 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.0536 -7.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8763 -7.0193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1260 -6.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8984 -5.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 1 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 7 11 2 0 0 0 0 1 12 1 1 0 0 0 8 13 1 1 0 0 0 8 14 1 6 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 17 22 2 0 0 0 0 20 23 1 0 0 0 0 16 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 10 27 2 0 0 0 0 10 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 9 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 38 42 2 0 0 0 0 42 43 1 0 0 0 0 M END " f 6 10 9 0 0 5 12 NA 13 2 InChI=1S/C25H28N6O7S3/c1-12-15(41-10-27-12)7-6-13-8-39-21-17(29-19(32)16(30-36-5)14-9-40-24(26)28-14)20(33)31(21)18(13)22(34)37-11-38-23(35)25(2,3)4/h6-7,9-10,17,21H,8,11H2,1-5H3,(H2,26,28)(H,29,32)/b7-6-,30-16-/t17-,21-/m1/s1 CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(\C=C/C3=C(C)N=CS3)=C(N2C1=O)C(=O)OCOC(=O)C(C)(C)C)C1=CSC(N)=N1 28 2 AFZFFLVORLEPPO-UVYJNCLZSA-N OFM 3542 C32H48N2O10 620.74 3695 5.7 -4.13 55769-65-8 114.46 3 butobendine " -INDIGO-08151712112D 44 45 0 0 0 0 0 0 0 0999 V2000 -6.7883 -4.8620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5028 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0739 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0739 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3574 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7883 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3574 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3574 -5.6870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5028 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0719 -6.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.6234 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0707 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -3.2120 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0727 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3574 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3574 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0739 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3574 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0739 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7883 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0739 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7883 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5028 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5028 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 17 16 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 1 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 25 24 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 1 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 35 37 2 0 0 0 0 36 38 1 0 0 0 0 36 39 2 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 38 41 1 0 0 0 0 39 42 1 0 0 0 0 40 43 1 0 0 0 0 42 44 1 0 0 0 0 M END " f 12 18 2 0 0 2 21 NA 12 0 InChI=1S/C32H48N2O10/c1-11-23(19-43-31(35)21-15-25(37-5)29(41-9)26(16-21)38-6)33(3)13-14-34(4)24(12-2)20-44-32(36)22-17-27(39-7)30(42-10)28(18-22)40-8/h15-18,23-24H,11-14,19-20H2,1-10H3/t23-,24-/m0/s1 CC[C@@H](COC(=O)C1=CC(OC)=C(OC)C(OC)=C1)N(C)CCN(C)[C@@H](CC)COC(=O)C1=CC(OC)=C(OC)C(OC)=C1 16 ZKSIPEYIAHUPNM-ZEQRLZLVSA-N 3543 C14H9I3O4 621.935 3611 5.3 -5.06 51-24-1 66.76 2 tiratricol " -INDIGO-08151712112D 21 22 0 0 0 0 0 0 0 0999 V2000 0.7145 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -0.7370 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.2119 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -4.0369 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 9 14 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 M END " f 12 1 1 0 3 1 4 NA 4 2 InChI=1S/C14H9I3O4/c15-9-6-8(1-2-12(9)18)21-14-10(16)3-7(4-11(14)17)5-13(19)20/h1-4,6,18H,5H2,(H,19,20) OC(=O)CC1=CC(I)=C(OC2=CC(I)=C(O)C=C2)C(I)=C1 13 UOWZUVNAGUAEQC-UHFFFAOYSA-N 3645 C17H22I3N3O8 777.089 1464 -1.91 -2.99 60166-93-0 188.45 3 iopamidol 7 io- " -INDIGO-08151712112D 31 31 0 0 0 0 0 0 0 0999 V2000 1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -1.1485 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.6235 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -5.1220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.6235 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -5.5335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -5.1220 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7124 -6.3585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -5.5335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -4.2970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 24 22 1 0 0 0 0 22 25 2 0 0 0 0 23 26 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 24 29 1 6 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 M END " A non-ionic, water-soluble contrast agent which is used in myelography, arthrography, nephroangiography, arteriography, and other radiological procedures. f 6 8 3 0 3 3 10 NA 11 8 InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)/t6-/m0/s1 C[C@H](O)C(=O)NC1=C(I)C(C(=O)NC(CO)CO)=C(I)C(C(=O)NC(CO)CO)=C1I 12 4 XQZXYNRDCRIARQ-LURJTMIESA-N OFP 3544 C35H42FNO8 623.718 4067 4.07 -5.45 31002-79-6 128.23 1 triamcinolone benetonide -olone " -INDIGO-08151712112D 48 53 0 0 0 0 0 0 0 0999 V2000 1.8372 -1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1232 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8372 -1.1478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1609 -4.2637 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4092 -1.9722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4469 -4.6810 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8729 -4.6810 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1609 -3.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3028 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8740 -3.8606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4469 -5.5117 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7349 -4.2637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8729 -5.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5849 -4.2637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5849 -3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0168 -1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3028 -3.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7349 -5.9270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0230 -4.6810 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2989 -3.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3701 -2.6372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7308 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0168 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0230 -5.5117 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7349 -6.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3089 -4.2678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4449 -1.9722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0230 -6.3362 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3110 -5.9270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0230 -7.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1568 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3642 -6.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3110 -6.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4010 -5.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1568 -3.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8708 -1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4010 -7.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1130 -5.9270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8708 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5849 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1130 -6.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5849 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2989 -1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8270 -7.1709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2989 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4469 -6.3362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7349 -5.1025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8729 -3.8565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 5 1 0 0 0 0 4 1 1 1 0 0 0 6 4 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 1 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 48 1 1 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 2 0 0 0 0 11 13 1 0 0 0 0 18 11 1 0 0 0 0 11 46 1 6 0 0 0 19 12 1 0 0 0 0 14 15 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 24 18 1 0 0 0 0 18 25 1 0 0 0 0 18 47 1 1 0 0 0 24 19 1 0 0 0 0 19 26 1 1 0 0 0 22 27 1 0 0 0 0 24 28 1 6 0 0 0 29 24 1 0 0 0 0 25 30 1 0 0 0 0 27 31 1 0 0 0 0 29 32 1 1 0 0 0 29 33 1 0 0 0 0 29 34 1 0 0 0 0 30 33 1 0 0 0 0 31 35 2 0 0 0 0 31 36 1 0 0 0 0 33 37 2 0 0 0 0 34 38 2 0 0 0 0 36 39 2 0 0 0 0 36 40 1 0 0 0 0 37 41 1 0 0 0 0 38 41 1 0 0 0 0 39 42 1 0 0 0 0 40 43 2 0 0 0 0 41 44 2 0 0 0 0 42 45 2 0 0 0 0 43 45 1 0 0 0 0 M END " f 6 21 8 0 1 4 8 NA 9 2 InChI=1S/C35H42FNO8/c1-20(18-37-29(41)21-9-7-6-8-10-21)30(42)43-19-27(40)35-28(44-31(2,3)45-35)16-25-24-12-11-22-15-23(38)13-14-32(22,4)34(24,36)26(39)17-33(25,35)5/h6-10,13-15,20,24-26,28,39H,11-12,16-19H2,1-5H3,(H,37,41)/t20?,24-,25-,26-,28+,32-,33-,34-,35+/m0/s1 CC(CNC(=O)C1=CC=CC=C1)C(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]21C 36 GUYPYYARYIIWJZ-CYEPYHPTSA-N OFP 1306 C20H24N 278.418 915 0.13 -5.93 62-97-5 0 diphemanil " -INDIGO-08151712092D 21 23 0 0 0 0 0 0 0 0999 V2000 -0.4885 -4.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4885 -3.5742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2260 -4.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2030 -4.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2030 -3.1617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2260 -3.1617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9405 -4.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2260 -5.6367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2030 -5.6367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9174 -4.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2030 -2.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2260 -2.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6549 -4.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9405 -6.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9174 -6.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6319 -4.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4885 -1.9242 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6549 -5.6367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6319 -5.6367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8758 -1.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1012 -1.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 M CHG 1 17 1 M END " f 12 6 2 0 0 0 2 NA 1 0 InChI=1S/C20H24N/c1-21(2)15-13-19(14-16-21)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12H,13-16H2,1-2H3/q+1 C[N+]1(C)CCC(CC1)=C(C1=CC=CC=C1)C1=CC=CC=C1 17 LCTZPQRFOZKZNK-UHFFFAOYSA-N OFM 3547 C39H59ClO4 627.35 2688 12 -9.12 50465-39-9 44.76 2 tocofibrate -fibrate " -INDIGO-08151712112D 44 46 0 0 0 0 0 0 0 0999 V2000 -4.2883 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2883 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5763 -1.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0023 -1.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5763 -2.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8643 -1.5610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7163 -1.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0023 -2.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2883 -3.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8643 -3.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1523 -1.9764 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7082 -3.2305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2883 -4.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1523 -2.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4383 -1.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4383 -2.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7082 -4.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7243 -1.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4222 -4.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9941 -4.4683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0102 -1.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4222 -5.2928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1280 -4.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1341 -4.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7038 -1.9764 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7143 -5.7163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4178 -1.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7038 -2.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7143 -6.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0023 -5.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1319 -1.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0023 -6.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2862 -5.7163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8459 -1.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2862 -6.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5599 -1.9764 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5804 -6.9643 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2740 -1.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5599 -2.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9900 -1.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7041 -1.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4181 -1.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1321 -1.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4181 -2.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 6 0 0 0 11 16 1 1 0 0 0 12 17 1 0 0 0 0 15 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 25 21 1 0 0 0 0 22 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 1 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 29 32 1 0 0 0 0 30 33 2 0 0 0 0 31 34 1 0 0 0 0 32 35 2 0 0 0 0 33 35 1 0 0 0 0 36 34 1 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 1 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 M END " f 12 26 1 0 1 1 17 NA 4 0 InChI=1S/C39H59ClO4/c1-26(2)14-11-15-27(3)16-12-17-28(4)18-13-24-39(10)25-23-34-31(7)35(29(5)30(6)36(34)44-39)42-37(41)38(8,9)43-33-21-19-32(40)20-22-33/h19-22,26-28H,11-18,23-25H2,1-10H3/t27-,28-,39-/m1/s1 CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=C(C)C(OC(=O)C(C)(C)OC3=CC=C(Cl)C=C3)=C(C)C(C)=C2O1 18 VPRFDABTJNLKKR-XHZSPPMBSA-N 3548 C32H37NO12 627.643 2198 1.7 -3.32 72496-41-4 204.3 2 pirarubicin -rubicin " -INDIGO-08151712112D 47 52 0 0 0 0 0 0 0 0999 V2000 -0.7105 -4.8627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7105 -5.6878 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4250 -4.4491 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0021 -6.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4230 -6.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1376 -4.8627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4250 -3.6240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -6.9348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7146 -5.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4230 -6.9348 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8542 -4.4491 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1376 -3.2125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7146 -7.3504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7105 -7.3504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7146 -4.8627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4291 -6.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1376 -7.3483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1376 -6.5232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5687 -4.8627 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8542 -3.6240 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1376 -2.3873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7146 -8.1755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4291 -6.9348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1416 -5.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8521 -6.9348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1376 -8.1735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5687 -3.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1416 -7.3504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1416 -4.8627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -6.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5667 -7.3483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5687 -2.3873 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1416 -8.1755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -6.9348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 -5.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8542 -1.9758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2812 -1.9738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 -7.3504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 -4.8627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 -6.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8521 -1.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2833 -1.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 -6.9348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2812 -4.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5667 -0.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4250 -5.2742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2751 -2.8132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 1 0 0 0 2 1 1 6 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 46 1 6 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 10 5 1 0 0 0 0 11 6 1 0 0 0 0 12 7 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 2 0 0 0 0 10 14 1 0 0 0 0 10 17 1 1 0 0 0 10 18 1 6 0 0 0 11 19 1 6 0 0 0 20 11 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 6 0 0 0 13 22 1 0 0 0 0 13 23 2 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 17 26 2 0 0 0 0 20 27 1 6 0 0 0 23 28 1 0 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 32 27 1 1 0 0 0 28 33 2 0 0 0 0 28 34 1 0 0 0 0 30 34 1 0 0 0 0 30 35 2 0 0 0 0 32 36 1 0 0 0 0 32 37 1 0 0 0 0 32 47 1 6 0 0 0 34 38 2 0 0 0 0 35 39 1 0 0 0 0 35 40 1 0 0 0 0 36 41 1 0 0 0 0 37 42 1 0 0 0 0 38 43 1 0 0 0 0 39 44 1 0 0 0 0 40 43 2 0 0 0 0 41 45 1 0 0 0 0 42 45 1 0 0 0 0 M END " f 12 17 3 0 0 3 7 NA 13 5 InChI=1S/C32H37NO12/c1-14-31(45-21-8-3-4-9-42-21)17(33)10-22(43-14)44-19-12-32(40,20(35)13-34)11-16-24(19)30(39)26-25(28(16)37)27(36)15-6-5-7-18(41-2)23(15)29(26)38/h5-7,14,17,19,21-22,31,34,37,39-40H,3-4,8-13,33H2,1-2H3/t14-,17-,19-,21+,22-,31+,32-/m0/s1 COC1=C2C(=O)C3=C(O)C4=C(C[C@](O)(C[C@@H]4O[C@H]4C[C@H](N)[C@H](O[C@@H]5CCCCO5)[C@H](C)O4)C(=O)CO)C(O)=C3C(=O)C2=CC=C1 31 KMSKQZKKOZQFFG-YXRRJAAWSA-N 3549 C22H29N9O9S2 627.65 3072 -0.46 -2.75 76610-84-9 229.49 2 cefbuperazone cef- " -INDIGO-08151712112D 44 47 0 0 0 0 0 0 0 0999 V2000 -0.0102 -3.8343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7247 -3.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 -3.4208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4392 -3.8343 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7247 -2.5958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9315 -4.2130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 -3.4208 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7042 -2.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1536 -3.4208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4392 -4.6593 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9315 -5.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 -2.5958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2457 -3.8343 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1208 -2.0123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8681 -3.8343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7247 -5.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1536 -5.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2457 -2.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9581 -3.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8681 -4.6593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5825 -3.4208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2457 -1.3593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9581 -2.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2970 -3.8343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5825 -2.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5313 -0.9458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9602 -0.9458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6726 -2.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2970 -4.6593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0114 -3.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2970 -2.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3870 -2.5958 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.7259 -3.8343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0114 -2.5958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1036 -2.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7259 -2.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3697 -1.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7566 -2.6879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4403 -2.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8968 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2008 -1.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4383 -2.1843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 -4.2458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7247 -4.2458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 6 0 0 0 4 2 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 1 0 0 0 7 3 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 6 0 0 0 10 4 1 0 0 0 0 4 44 1 6 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 43 1 1 0 0 0 8 12 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 6 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 18 22 1 0 0 0 0 18 23 2 0 0 0 0 19 23 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 22 27 2 0 0 0 0 23 28 1 0 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 28 32 1 0 0 0 0 30 33 2 0 0 0 0 30 34 1 0 0 0 0 31 34 1 0 0 0 0 32 35 1 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 2 0 0 0 0 36 39 1 0 0 0 0 37 40 1 0 0 0 0 37 41 1 0 0 0 0 38 42 1 0 0 0 0 41 42 2 0 0 0 0 M END " f 1 13 8 0 0 6 10 NA 18 4 InChI=1S/C22H29N9O9S2/c1-5-29-6-7-30(16(35)15(29)34)20(39)23-12(10(2)32)14(33)24-22(40-4)18(38)31-13(17(36)37)11(8-41-19(22)31)9-42-21-25-26-27-28(21)3/h10,12,19,32H,5-9H2,1-4H3,(H,23,39)(H,24,33)(H,36,37)/t10-,12+,19+,22-/m0/s1 CCN1CCN(C(=O)N[C@H]([C@H](C)O)C(=O)N[C@@]2(OC)[C@H]3SCC(CSC4=NN=NN4C)=C(N3C2=O)C(O)=O)C(=O)C1=O 29 SMSRCGPDNDCXFR-CYWZMYCQSA-N 3566 C25H29I2NO3 645.32 176 8.95 -5.13 1951-25-3 42.68 2 amiodarone 70 -arone " -INDIGO-08151712112D 31 33 0 0 0 0 0 0 0 0999 V2000 0.7247 -2.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4391 -1.9612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7247 -3.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4391 -3.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0102 -3.6091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7186 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7103 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4391 -4.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0102 -4.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4330 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1536 -4.8476 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.7247 -4.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7042 -4.8476 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1474 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7247 -5.6726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8619 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0102 -6.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7042 -5.6726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -6.0738 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -5.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -6.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8619 -6.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1474 -7.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 2 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 19 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 M END " An antianginal and class III antiarrhythmic drug. It increases the duration of ventricular and atrial muscle action by inhibiting POTASSIUM CHANNELS and VOLTAGE-GATED SODIUM CHANNELS. There is a resulting decrease in heart rate and in vascular resistance. f 14 10 1 0 2 1 11 NA 4 0 InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3 CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=C(O1)C=CC=C2 17 56 IYIKLHRQXLHMJQ-UHFFFAOYSA-N OFP 3550 C34H41N7O5 627.746 776 4.71 -4.68 211915-06-9 151.53 2 dabigatran etexilate 1 -gatran " -INDIGO-08151712112D 46 49 0 0 0 0 0 0 0 0999 V2000 3.8009 0.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0864 0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0864 -0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8009 -1.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5154 -0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5154 0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3019 -0.9326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8169 -0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 0.4022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2298 0.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2298 1.3848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9443 0.1473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6588 0.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9443 -0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2298 -1.0902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2298 -1.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9443 -2.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6588 -1.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6588 -1.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3732 0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0877 0.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8022 0.1473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0877 1.3848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5167 0.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2311 0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0469 -1.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9919 -0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5794 0.4493 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2456 0.4493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 1.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4831 1.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8956 0.4493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4831 -0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 -0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7206 0.4493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1331 -0.2652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1331 1.1637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7206 1.8782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1331 2.5927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8956 1.8782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4831 2.5927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 2.5927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2456 1.8782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5794 1.8782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9919 2.5927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8169 2.5927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 2 9 1 0 0 0 0 3 7 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 13 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 29 30 1 0 0 0 0 29 34 2 0 0 0 0 32 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 M END " A THROMBIN inhibitor which acts by binding and blocking thrombogenic activity and the prevention of thrombus formation. It is used to reduce the risk of stroke and systemic EMBOLISM in patients with nonvalvular atrial fibrillation. f 18 12 4 0 0 4 17 NA 12 3 InChI=1S/C34H41N7O5/c1-4-6-7-10-21-46-34(44)39-32(35)24-12-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)45-5-2)29-11-8-9-19-36-29/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44) CCCCCCOC(=O)NC(=N)C1=CC=C(NCC2=NC3=CC(=CC=C3N2C)C(=O)N(CCC(=O)OCC)C2=NC=CC=C2)C=C1 31 1 KSGXQBZTULBEEQ-UHFFFAOYSA-N OFP 3570 C35H45Cl2NO6 646.65 2244 5.79 -6 29069-24-7 104.14 2 prednimustine -mustine " -INDIGO-08151712112D 47 51 0 0 0 0 0 0 0 0999 V2000 -2.1474 -6.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1474 -7.3410 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1474 -8.1721 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4350 -6.9234 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8598 -6.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8598 -8.5877 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7226 -8.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4350 -6.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7206 -6.5119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7226 -7.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -7.3410 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5743 -8.1721 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8598 -9.4188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7206 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1495 -5.6869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2887 -6.9275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -8.5877 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5743 -9.8344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -6.0984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -7.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -9.4188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9991 -8.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7083 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9991 -9.8344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7115 -8.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7083 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 -6.0984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7115 -9.4188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4259 -9.8324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5661 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5661 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2805 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9950 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2805 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7094 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9950 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4259 -2.3869 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7094 -1.1484 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8598 -7.7627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -8.9972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1474 -8.9972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 47 1 6 0 0 0 4 8 1 1 0 0 0 4 9 1 6 0 0 0 4 10 1 0 0 0 0 11 5 1 0 0 0 0 12 6 1 0 0 0 0 6 13 1 0 0 0 0 6 45 1 1 0 0 0 7 10 1 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 12 11 1 0 0 0 0 11 16 1 1 0 0 0 12 17 1 0 0 0 0 12 46 1 6 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 17 20 1 1 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 21 1 0 0 0 0 19 23 1 0 0 0 0 21 24 2 0 0 0 0 22 25 2 0 0 0 0 23 26 1 0 0 0 0 23 27 2 0 0 0 0 24 28 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 34 36 2 0 0 0 0 35 37 2 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 39 41 1 0 0 0 0 40 42 1 0 0 0 0 41 43 1 0 0 0 0 42 44 1 0 0 0 0 M END " Ester of CHLORAMBUCIL and PREDNISOLONE used as a combination alkylating agent and synthetic steroid to treat various leukemias and other neoplasms. It causes gastrointestinal and bone marrow toxicity. f 6 22 7 0 2 3 13 NA 7 2 InChI=1S/C35H45Cl2NO6/c1-33-14-12-26(39)20-24(33)8-11-27-28-13-15-35(43,34(28,2)21-29(40)32(27)33)30(41)22-44-31(42)5-3-4-23-6-9-25(10-7-23)38(18-16-36)19-17-37/h6-7,9-10,12,14,20,27-29,32,40,43H,3-5,8,11,13,15-19,21-22H2,1-2H3/t27-,28-,29-,32+,33-,34-,35-/m0/s1 C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCCC1=CC=C(C=C1)N(CCCl)CCCl 30 HFVNWDWLWUCIHC-GUPDPFMOSA-N OFP 3551 C38H49N3O5 627.826 3014 10.98 -6.27 187393-00-6 106.82 2 bemotrizinol 17 " -INDIGO-08151712112D 46 49 0 0 0 0 0 0 0 0999 V2000 0.3562 -4.8619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -6.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -6.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -6.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -6.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -4.8619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -6.0984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -7.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -7.3369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -6.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.8619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -6.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -7.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -6.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -6.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -8.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2119 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 -7.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6449 -6.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6449 -7.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -8.5734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6449 -6.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3594 -6.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3594 -7.3369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0738 -7.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0738 -6.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 19 26 1 0 0 0 0 20 27 2 0 0 0 0 21 28 1 0 0 0 0 22 29 2 0 0 0 0 23 30 1 0 0 0 0 24 31 1 0 0 0 0 26 32 2 0 0 0 0 27 32 1 0 0 0 0 28 33 2 0 0 0 0 29 33 1 0 0 0 0 30 34 1 0 0 0 0 32 35 1 0 0 0 0 33 36 1 0 0 0 0 34 37 1 0 0 0 0 35 38 1 0 0 0 0 36 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 41 43 1 0 0 0 0 42 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 M END " f 21 17 0 0 0 0 18 NA 8 2 InChI=1S/C38H49N3O5/c1-6-10-12-26(8-3)24-45-30-18-20-32(34(42)22-30)37-39-36(28-14-16-29(44-5)17-15-28)40-38(41-37)33-21-19-31(23-35(33)43)46-25-27(9-4)13-11-7-2/h14-23,26-27,42-43H,6-13,24-25H2,1-5H3 CCCCC(CC)COC1=CC(O)=C(C=C1)C1=NC(=NC(=N1)C1=CC=C(OC)C=C1)C1=C(O)C=C(OCC(CC)CCCC)C=C1 24 17 XVAMCHGMPYWHNL-UHFFFAOYSA-N 3552 C12H11I3N2O4 627.943 1789 0.61 -3.85 1949-45-7 86.71 1 metrizoic acid " -INDIGO-08151712112D 21 21 0 0 0 0 0 0 0 0999 V2000 0.3584 -4.0383 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -4.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0730 -4.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3584 -3.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -4.0383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -5.2751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0710 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -3.2130 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7857 -3.2130 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1.0710 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -1.5625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3584 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7857 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3584 -0.7372 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2.5024 -1.9741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7857 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5024 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 -2.7993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 M END " A diagnostic radiopaque that usually occurs as the sodium salt. f 6 3 3 0 3 3 3 NA 6 2 InChI=1S/C12H11I3N2O4/c1-4(18)16-10-7(13)6(12(20)21)8(14)11(9(10)15)17(3)5(2)19/h1-3H3,(H,16,18)(H,20,21) CN(C(C)=O)C1=C(I)C(NC(C)=O)=C(I)C(C(O)=O)=C1I 11 GGGDNPWHMNJRFN-UHFFFAOYSA-N OFM 3553 C12H11I3N2O4 627.943 1452 0.72 -4.04 440-58-4 95.5 1 iodamide io- " -INDIGO-08151712112D 21 21 0 0 0 0 0 0 0 0999 V2000 -0.7149 -4.0395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -4.4512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -4.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -5.2767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4318 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1467 -3.2140 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.4318 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7128 -3.2140 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1467 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7128 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8616 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1467 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -0.7374 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 M END " An ionic monomeric contrast medium. (From Martindale, The Extra Pharmacopoeia, 30th ed, p706) f 6 3 3 0 3 3 4 NA 6 3 InChI=1S/C12H11I3N2O4/c1-4(18)16-3-6-8(13)7(12(20)21)10(15)11(9(6)14)17-5(2)19/h3H2,1-2H3,(H,16,18)(H,17,19)(H,20,21) CC(=O)NCC1=C(I)C(NC(C)=O)=C(I)C(C(O)=O)=C1I 11 VVDGWALACJEJKG-UHFFFAOYSA-N OFM 3567 C25H43NO18 645.608 39 -6.66 -0.64 56180-94-0 321.17 3 acarbose 31 " -INDIGO-08151712112D 47 50 0 0 0 0 0 0 0 0999 V2000 -1.8165 -2.1629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8165 -2.9879 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1020 -1.7504 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1020 -3.4004 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5309 -3.4004 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1020 -0.9254 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3875 -2.1629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3875 -2.9879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1020 -4.2254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2454 -2.9879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5309 -4.2254 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8165 -0.5129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3875 -0.5129 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3269 -1.7504 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3269 -3.4004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8165 -4.6379 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2454 -4.6379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3875 0.3121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3269 -0.9254 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0414 -2.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8165 -5.4629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0414 -0.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1020 -5.8754 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0414 0.3121 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3875 -5.4629 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1020 -6.7004 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3269 0.7246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7559 0.7246 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3269 -5.8754 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3875 -4.6379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8165 -7.1129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3875 -7.1129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3269 1.5496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4704 0.3121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7559 1.5496 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3269 -6.7004 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0414 -5.4629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8165 -7.9379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3875 1.9621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0414 1.9621 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4704 1.9621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0414 -7.1129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1020 1.5496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0414 2.7871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1020 -2.5754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1020 -5.0504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3269 -0.1004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 4 1 0 0 0 0 5 2 1 0 0 0 0 2 45 1 1 0 0 0 3 1 1 6 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 1 0 0 0 4 9 1 0 0 0 0 5 10 1 1 0 0 0 11 5 1 0 0 0 0 6 12 1 6 0 0 0 13 6 1 0 0 0 0 14 7 1 0 0 0 0 8 15 1 0 0 0 0 16 9 1 0 0 0 0 16 11 1 0 0 0 0 11 17 1 6 0 0 0 13 18 1 1 0 0 0 19 13 1 0 0 0 0 19 14 1 0 0 0 0 14 20 1 1 0 0 0 16 21 1 6 0 0 0 19 22 1 6 0 0 0 23 21 1 1 0 0 0 24 22 1 1 0 0 0 25 23 1 0 0 0 0 23 26 1 0 0 0 0 23 46 1 6 0 0 0 24 27 1 0 0 0 0 28 24 1 0 0 0 0 24 47 1 6 0 0 0 29 25 1 0 0 0 0 25 30 1 6 0 0 0 26 31 1 0 0 0 0 26 32 1 6 0 0 0 27 33 2 0 0 0 0 28 34 1 1 0 0 0 28 35 1 0 0 0 0 29 36 1 0 0 0 0 29 37 1 1 0 0 0 31 38 1 0 0 0 0 33 39 1 0 0 0 0 40 33 1 0 0 0 0 35 40 1 0 0 0 0 35 41 1 6 0 0 0 36 42 1 4 0 0 0 39 43 1 0 0 0 0 40 44 1 1 0 0 0 32 36 1 0 0 0 0 M END " An inhibitor of ALPHA-GLUCOSIDASES that retards the digestion and absorption of DIETARY CARBOHYDRATES in the SMALL INTESTINE. f 0 23 2 0 0 0 9 NA 19 14 InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23?,24-,25-/m1/s1 C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O 17 16 XUFXOAAUWZOOIT-UGEKTDRHSA-N OFP 3554 C37H48N4O5 628.814 1601 6.09 -5.51 192725-17-0 120 2 lopinavir 15 -navir " -INDIGO-08151712112D 46 49 0 0 0 0 0 0 0 0999 V2000 -3.5723 -4.1844 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8578 -3.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -5.0524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -3.7729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -4.1844 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -2.9479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -5.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -5.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0012 -4.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -2.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.7729 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0012 -5.0094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7177 -3.7729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0012 -2.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7177 -2.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.7729 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1434 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.1844 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -2.9479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.7729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0082 -5.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0082 -6.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7227 -4.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.0094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7227 -6.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4371 -5.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -4.1844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4371 -6.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -3.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -2.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0032 -4.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -2.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0032 -2.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0032 -5.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7157 -3.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7157 -2.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 6 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 11 5 1 1 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 13 17 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 19 16 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 22 19 1 0 0 0 0 19 23 1 6 0 0 0 20 24 1 0 0 0 0 21 25 2 0 0 0 0 22 26 1 0 0 0 0 22 27 1 1 0 0 0 24 28 2 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 30 33 1 0 0 0 0 30 34 2 0 0 0 0 31 35 1 0 0 0 0 32 36 2 0 0 0 0 33 37 1 0 0 0 0 35 38 2 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 40 42 1 0 0 0 0 40 43 1 0 0 0 0 41 44 1 0 0 0 0 41 45 2 0 0 0 0 43 46 2 0 0 0 0 45 46 1 0 0 0 0 M END " An HIV protease inhibitor used in a fixed-dose combination with RITONAVIR. It is also an inhibitor of CYTOCHROME P-450 CYP3A. There was some evidence of in vitro activity against SARS-CoV-2, but no clinical trial data was found to support use in the treatment of COVID-19. f 18 16 3 0 0 3 15 NA 9 4 InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1 CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1 29 11 KJHKTHWMRKYKJE-SUGCFTRWSA-N OFP 3555 C26H19N3O10S3 629.63 211 -0.54 -4.62 3861-73-2 220.09 2 anazolene " -INDIGO-08151712112D 42 46 0 0 0 0 0 0 0 0999 V2000 -1.0730 -7.6626 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -6.8374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -8.0742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -6.4217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3604 -6.4217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3584 -7.6626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -5.5903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -6.8374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3604 -5.5903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3584 -9.3131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0710 -8.0742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -5.1746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -5.1746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -7.6626 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2109 -6.4217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0710 -8.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -4.3494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2109 -5.5903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0866 -8.3773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6730 -7.6626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2129 -8.0742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -3.9357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -3.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -2.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -2.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -1.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -3.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -1.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -1.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -1.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -3.9357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -2.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -1.4518 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -1.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1972 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3720 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5003 -1.8634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -1.4518 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9078 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0825 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2109 -1.8634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 13 2 0 0 0 0 11 17 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 19 2 0 0 0 0 18 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 1 0 0 0 0 25 28 2 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 27 31 2 0 0 0 0 28 32 1 0 0 0 0 28 33 1 0 0 0 0 29 30 2 0 0 0 0 29 34 1 0 0 0 0 31 35 1 0 0 0 0 33 35 2 0 0 0 0 34 36 2 0 0 0 0 34 37 2 0 0 0 0 34 38 1 0 0 0 0 35 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 2 0 0 0 0 39 42 1 0 0 0 0 M END " f 26 0 0 0 0 0 7 NA 13 5 InChI=1S/C26H19N3O10S3/c30-23-14-18(41(34,35)36)12-15-11-17(40(31,32)33)13-22(25(15)23)29-28-20-9-10-21(27-16-5-2-1-3-6-16)26-19(20)7-4-8-24(26)42(37,38)39/h1-14,27,30H,(H,31,32,33)(H,34,35,36)(H,37,38,39)/b29-28+ OC1=C2C(=CC(=C1)S(O)(=O)=O)C=C(C=C2\N=N\C1=CC=C(NC2=CC=CC=C2)C2=C(C=CC=C12)S(O)(=O)=O)S(O)(=O)=O 35 QFVHZQCOUORWEI-ZQHSETAFSA-N 3558 C34H38N3O7P 631.666 992 6.54 -6.41 111011-63-3 120.24 2 efonidipine -nidipine " -INDIGO-08151712112D 45 49 0 0 0 0 0 0 0 0999 V2000 -0.3521 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3624 -5.2735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0666 -5.2735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3521 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0768 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0666 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3624 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -5.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0666 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0768 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3624 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -4.8722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3521 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 -2.3870 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.4955 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -4.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2038 -5.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3521 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4955 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2120 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4955 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 -3.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9182 -4.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2038 -6.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2120 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4955 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9264 -3.6235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2120 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 -2.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9244 -4.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6327 -5.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9182 -6.5345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2120 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9264 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6409 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9244 -2.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6409 -3.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6327 -6.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6409 -2.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9264 -1.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2120 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 6 4 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 12 14 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 17 25 2 0 0 0 0 18 26 1 0 0 0 0 19 27 2 0 0 0 0 19 28 1 0 0 0 0 22 29 1 0 0 0 0 23 30 1 0 0 0 0 24 31 1 0 0 0 0 24 32 2 0 0 0 0 25 32 1 0 0 0 0 26 33 2 0 0 0 0 26 34 1 0 0 0 0 27 35 1 0 0 0 0 28 36 2 0 0 0 0 29 37 1 0 0 0 0 30 37 1 0 0 0 0 31 38 2 0 0 0 0 31 39 1 0 0 0 0 33 40 1 0 0 0 0 34 41 2 0 0 0 0 35 42 2 0 0 0 0 36 42 1 0 0 0 0 40 43 2 0 0 0 0 41 43 1 0 0 0 0 37 44 1 0 0 0 0 37 45 1 0 0 0 0 M CHG 2 31 1 39 -1 M END " t 18 11 5 0 0 1 11 NA 10 1 InChI=1S/C34H38N3O7P/c1-24-30(33(38)42-19-18-36(28-15-9-6-10-16-28)21-26-12-7-5-8-13-26)31(27-14-11-17-29(20-27)37(39)40)32(25(2)35-24)45(41)43-22-34(3,4)23-44-45/h5-17,20,31,35H,18-19,21-23H2,1-4H3 CC1=C(C(C2=CC(=CC=C2)[N+]([O-])=O)C(=C(C)N1)P1(=O)OCC(C)(C)CO1)C(=O)OCCN(CC1=CC=CC=C1)C1=CC=CC=C1 34 NSVFSAJIGAJDMR-UHFFFAOYSA-N 3560 C35H42N2O9 634.726 2369 4.22 -5.26 24815-24-5 117.78 2 rescinnamine -serpine " -INDIGO-08151712112D 49 54 0 0 0 0 0 0 0 0999 V2000 -1.7897 -4.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5044 -4.4805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7897 -5.7173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0751 -4.4805 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2211 -4.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0751 -3.6491 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3624 -4.8962 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7877 -3.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3624 -3.2334 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3624 -5.7214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3502 -4.4805 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7877 -2.4000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3624 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3502 -3.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 -6.1330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0648 -4.8921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5023 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0751 -1.9843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7795 -4.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5023 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2150 -2.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0751 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4942 -4.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7795 -3.6552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9276 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9276 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2088 -4.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6402 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6402 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9235 -4.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3528 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3528 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9235 -5.7173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 -4.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0675 -2.3979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 -6.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3528 -4.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7821 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 -6.9562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3528 -5.7173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0675 -4.4805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3528 -7.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0675 -6.1310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7821 -4.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7821 -5.7173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 -1.5747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0751 -2.8238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3624 -4.0586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 5 1 0 0 0 0 4 1 1 1 0 0 0 4 6 1 0 0 0 0 7 4 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 48 1 6 0 0 0 7 10 1 6 0 0 0 11 7 1 0 0 0 0 12 8 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 49 1 6 0 0 0 10 15 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 1 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 47 1 1 0 0 0 13 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 19 24 2 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 22 26 1 0 0 0 0 23 28 2 0 0 0 0 25 27 2 0 0 0 0 25 29 1 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 29 32 2 0 0 0 0 30 33 2 0 0 0 0 31 34 2 0 0 0 0 31 35 1 0 0 0 0 32 33 1 0 0 0 0 33 36 1 0 0 0 0 34 37 1 0 0 0 0 35 38 2 0 0 0 0 36 39 1 0 0 0 0 37 40 1 0 0 0 0 37 41 2 0 0 0 0 38 41 1 0 0 0 0 38 42 1 0 0 0 0 40 43 1 0 0 0 0 41 44 1 0 0 0 0 42 45 1 0 0 0 0 44 46 1 0 0 0 0 M END " f 14 17 4 0 0 2 11 NA 11 1 InChI=1S/C35H42N2O9/c1-40-21-8-9-22-23-11-12-37-18-20-15-29(46-30(38)10-7-19-13-27(41-2)33(43-4)28(14-19)42-3)34(44-5)31(35(39)45-6)24(20)17-26(37)32(23)36-25(22)16-21/h7-10,13-14,16,20,24,26,29,31,34,36H,11-12,15,17-18H2,1-6H3/b10-7+/t20-,24+,26-,29-,31+,34+/m1/s1 CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C(NC5=C4C=CC(OC)=C5)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)\C=C\C1=CC(OC)=C(OC)C(OC)=C1 35 SZLZWPPUNLXJEA-QEGASFHISA-N OFM 3561 C15H11I3O4 635.962 3604 5.79 -5.27 51-26-3 66.76 2 thyropropic acid " -INDIGO-08151712112D 22 23 0 0 0 0 0 0 0 0999 V2000 1.0727 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -0.7370 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.2120 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -4.0370 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9306 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9306 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 9 14 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 M END " f 12 2 1 0 3 1 5 NA 4 2 InChI=1S/C15H11I3O4/c16-10-7-9(2-3-13(10)19)22-15-11(17)5-8(6-12(15)18)1-4-14(20)21/h2-3,5-7,19H,1,4H2,(H,20,21) OC(=O)CCC1=CC(I)=C(OC2=CC(I)=C(O)C=C2)C(I)=C1 13 VRORTNGXAKZJML-UHFFFAOYSA-N 3563 C15H16I3NO3 639.01 3048 4.78 -5.44 1233-53-0 66.4 1 bunamiodyl " -INDIGO-08151712112D 22 22 0 0 0 0 0 0 0 0999 V2000 1.6645 -5.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9500 -5.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9500 -6.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6645 -6.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3789 -6.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3789 -5.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6645 -7.6775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0934 -5.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6645 -4.3774 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 3.8079 -5.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5224 -5.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8079 -6.4399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5224 -6.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2368 -5.6150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5224 -4.3774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0934 -6.8525 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.2355 -6.8524 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.9500 -8.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9500 -8.9150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2355 -7.6775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4789 -8.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1934 -7.6775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 1 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 2 0 0 0 0 5 16 1 0 0 0 0 3 17 1 0 0 0 0 7 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 M END " f 6 5 4 0 3 2 6 NA 4 2 InChI=1S/C15H16I3NO3/c1-3-5-12(20)19-14-11(17)7-10(16)9(13(14)18)6-8(4-2)15(21)22/h6-7H,3-5H2,1-2H3,(H,19,20)(H,21,22)/b8-6+ CCCC(=O)NC1=C(I)C(\C=C(/CC)C(O)=O)=C(I)C=C1I 10 CWRBDUIQDIHWJZ-SOFGYWHQSA-N 3568 C34H35N3O10 645.665 2874 2.17 -4.04 54083-22-6 210.23 3 zorubicin -rubicin " -INDIGO-08151712112D 48 53 0 0 0 0 0 0 0 0999 V2000 -1.7892 -1.1464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -1.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0748 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0748 -3.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3623 -1.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -1.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3623 -3.6337 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7892 -3.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3501 -2.3870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2140 -3.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -1.1464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9265 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3623 -4.4587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3501 -3.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -4.4587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0645 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0645 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -4.4587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9265 -3.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6389 -1.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3521 -4.8723 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7790 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0645 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6389 -3.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3533 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0645 -4.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3521 -5.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4934 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6389 -4.4587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3533 -3.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 -4.8723 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0645 -6.1087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2079 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3533 -4.8723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4955 -4.4587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 -5.6973 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0645 -6.9338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2079 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9224 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4955 -6.1087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9224 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6389 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6389 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3513 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3513 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3521 -4.0472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 9 5 1 0 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 6 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 1 0 0 0 11 19 1 6 0 0 0 12 20 2 0 0 0 0 12 21 1 0 0 0 0 14 21 1 0 0 0 0 14 22 2 0 0 0 0 23 15 1 1 0 0 0 18 24 2 0 0 0 0 18 25 1 4 0 0 0 21 26 2 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 23 29 1 0 0 0 0 23 48 1 6 0 0 0 24 30 1 0 0 0 0 26 31 1 0 0 0 0 26 32 1 0 0 0 0 27 32 2 0 0 0 0 33 28 1 0 0 0 0 34 29 1 0 0 0 0 30 35 1 0 0 0 0 31 36 1 0 0 0 0 33 37 1 6 0 0 0 38 33 1 0 0 0 0 38 34 1 0 0 0 0 34 39 1 6 0 0 0 35 40 2 0 0 0 0 35 41 1 0 0 0 0 38 42 1 6 0 0 0 41 43 2 0 0 0 0 41 44 1 0 0 0 0 43 45 1 0 0 0 0 44 46 2 0 0 0 0 45 47 2 0 0 0 0 46 47 1 0 0 0 0 M END " f 18 12 4 0 0 4 6 NA 13 6 InChI=1S/C34H35N3O10/c1-15-28(38)20(35)12-23(46-15)47-22-14-34(44,16(2)36-37-33(43)17-8-5-4-6-9-17)13-19-25(22)32(42)27-26(30(19)40)29(39)18-10-7-11-21(45-3)24(18)31(27)41/h4-11,15,20,22-23,28,38,40,42,44H,12-14,35H2,1-3H3,(H,37,43)/t15-,20-,22-,23-,28+,34-/m0/s1 COC1=C2C(=O)C3=C(O)C4=C(C[C@](O)(C[C@@H]4O[C@H]4C[C@H](N)[C@H](O)[C@H](C)O4)C(C)=NNC(=O)C4=CC=CC=C4)C(O)=C3C(=O)C2=CC=C1 35 FBTUMDXHSRTGRV-BJISBDEGSA-N 5338 5333 1313206-42-6 polatuzumab vedotin 1 Polatuzumab vedotin-piiq is a CD79b-directed antibody-drug conjugate with activity against dividing B cells. The small molecule, MMAE is an anti-mitotic agent covalently attached to the antibody via a cleavable linker. The monoclonal antibody binds to CD79b, a B-cell specific surface protein, which is a component of the B-cell receptor. Upon binding CD79b, polatuzumab vedotin-piiq is internalized, and the linker is cleaved by lysosomal proteases to enable intracellular delivery of MMAE. MMAE binds to microtubules and kills dividing cells by inhibiting cell division and inducing apoptosis f NA 1 3576 C32H40BrN5O5 654.606 403 6.58 -3.88 25614-03-3 118.21 2 bromocriptine 15 -erg- " -INDIGO-08151712112D 47 53 0 0 0 0 0 0 0 0999 V2000 -2.6962 -1.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6962 -0.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4113 -0.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1376 -0.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1376 -1.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4113 -1.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9835 -1.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2730 -1.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2730 -0.5684 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9835 -0.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5649 -0.1559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5649 0.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2730 1.0634 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9835 0.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1040 -2.6584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2379 -2.6584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1501 -0.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5649 -0.9809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6887 1.6478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0262 1.2353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7413 1.6478 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1996 0.9671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9994 1.2030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9994 2.0280 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1996 2.3009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7121 0.7905 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4226 1.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4226 2.0280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7121 2.4361 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6887 2.4728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9957 0.1696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0275 2.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6907 3.3207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8749 3.2312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1376 0.7905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7121 1.6111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9994 2.8530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2996 0.0756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8574 1.6478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3288 2.3627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7452 -3.3207 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.7413 3.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1181 3.0387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2965 0.2085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2965 -0.6165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0116 -1.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5814 -1.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 2 0 0 0 0 6 15 1 0 0 0 0 15 16 1 0 0 0 0 7 16 2 0 0 0 0 11 17 1 0 0 0 0 9 18 1 1 0 0 0 13 19 1 1 0 0 0 19 20 1 0 0 0 0 21 20 1 6 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 21 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 24 29 1 0 0 0 0 19 30 2 0 0 0 0 22 31 2 0 0 0 0 28 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 29 34 1 0 0 0 0 27 35 2 0 0 0 0 29 36 1 1 0 0 0 24 37 1 6 0 0 0 26 38 1 1 0 0 0 13 39 1 6 0 0 0 21 40 1 1 0 0 0 16 41 1 0 0 0 0 40 42 1 0 0 0 0 40 43 1 0 0 0 0 26 44 1 6 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 M END " A semisynthetic ergotamine alkaloid that is a dopamine D2 agonist. It suppresses prolactin secretion. f 8 19 5 0 1 3 5 NA 10 3 InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25+,31-,32+/m1/s1 CC(C)C[C@@H]1N2C(=O)[C@](NC(=O)[C@H]3CN(C)[C@@H]4CC5=C(Br)NC6=C5C(=CC=C6)C4=C3)(O[C@@]2(O)[C@@H]2CCCN2C1=O)C(C)C 37 12 OZVBMTJYIDMWIL-AYFBDAFISA-N OFP 3578 C32H32O13S 656.66 2590 1.28 -4.04 29767-20-2 160.83 2 teniposide 1 " -INDIGO-08151712112D 51 58 0 0 0 0 0 0 0 0999 V2000 -0.3992 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3992 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3132 -4.4526 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1116 -4.4526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -4.0370 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3132 -5.2837 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1116 -5.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 -4.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -5.6993 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7401 -5.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4525 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7421 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3132 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -6.5243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4525 -5.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1649 -4.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7421 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3132 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3112 -6.9357 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1649 -5.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8773 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4566 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4012 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4012 -6.5202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3112 -7.7669 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5897 -5.2837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5897 -4.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1710 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1157 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1136 -6.9357 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0256 -8.1804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4012 -8.1825 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1136 -7.7669 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8261 -6.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4012 -9.0075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8261 -8.1825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5385 -6.9357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5385 -7.7669 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2529 -8.1804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5211 -8.9522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9080 -7.6748 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.3522 -8.9522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5897 -8.1804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3132 -3.6275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3132 -6.1087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -7.3493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1136 -6.1107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1136 -8.5919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 6 3 1 0 0 0 0 3 47 1 1 0 0 0 4 7 1 0 0 0 0 5 8 1 6 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 10 6 1 0 0 0 0 6 48 1 6 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 1 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 20 15 1 1 0 0 0 16 21 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 18 24 2 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 27 20 1 0 0 0 0 20 49 1 6 0 0 0 21 28 1 0 0 0 0 22 29 1 0 0 0 0 23 30 1 0 0 0 0 24 31 1 0 0 0 0 25 32 1 0 0 0 0 33 26 1 0 0 0 0 27 34 1 6 0 0 0 27 35 1 0 0 0 0 28 29 1 0 0 0 0 36 33 1 0 0 0 0 33 37 1 0 0 0 0 33 50 1 6 0 0 0 35 36 1 0 0 0 0 35 38 1 1 0 0 0 36 39 1 0 0 0 0 36 51 1 1 0 0 0 37 40 1 0 0 0 0 41 39 1 6 0 0 0 41 40 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 43 45 1 0 0 0 0 44 46 1 0 0 0 0 45 46 2 0 0 0 0 M END " A semisynthetic derivative of PODOPHYLLOTOXIN that exhibits antitumor activity. Teniposide inhibits DNA synthesis by forming a complex with topoisomerase II and DNA. This complex induces breaks in double stranded DNA and prevents repair by topoisomerase II binding. Accumulated breaks in DNA prevent cells from entering into the mitotic phase of the cell cycle, and lead to cell death. Teniposide acts primarily in the G2 and S phases of the cycle. f 16 15 1 0 0 1 6 NA 13 3 InChI=1S/C32H32O13S/c1-37-19-6-13(7-20(38-2)25(19)33)23-14-8-17-18(42-12-41-17)9-15(14)28(16-10-39-30(36)24(16)23)44-32-27(35)26(34)29-21(43-32)11-40-31(45-29)22-4-3-5-46-22/h3-9,16,21,23-24,26-29,31-35H,10-12H2,1-2H3/t16-,21+,23+,24-,26+,27+,28+,29+,31+,32-/m0/s1 COC1=CC(=CC(OC)=C1O)[C@H]1[C@@H]2[C@H](COC2=O)[C@H](O[C@@H]2O[C@@H]3CO[C@H](O[C@H]3[C@H](O)[C@H]2O)C2=CC=CS2)C2=CC3=C(OCO3)C=C12 40 1 NRUKOCRGYNPUPR-QBPJDGROSA-N OFM 3579 C41H50N6O2 658.891 3031 12 -6.16 103597-45-1 101.88 2 bisoctrizole 2 " -INDIGO-08151712112D 49 54 0 0 0 0 0 0 0 0999 V2000 -1.4268 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -2.3869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2887 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2887 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0011 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0011 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 -5.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7176 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7176 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -2.3869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -5.2733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2887 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2887 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0011 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0011 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5661 -4.8742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7176 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7176 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 11 2 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 17 25 2 0 0 0 0 18 26 2 0 0 0 0 19 27 2 0 0 0 0 20 28 1 0 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 25 29 1 0 0 0 0 25 31 1 0 0 0 0 26 27 1 0 0 0 0 28 32 1 0 0 0 0 28 33 1 0 0 0 0 28 34 1 0 0 0 0 30 35 1 0 0 0 0 30 36 1 0 0 0 0 31 37 1 0 0 0 0 31 38 1 0 0 0 0 31 39 1 0 0 0 0 35 40 2 0 0 0 0 36 41 2 0 0 0 0 37 42 1 0 0 0 0 40 41 1 0 0 0 0 40 43 1 0 0 0 0 41 44 1 0 0 0 0 42 45 1 0 0 0 0 42 46 1 0 0 0 0 42 47 1 0 0 0 0 43 48 2 0 0 0 0 44 49 2 0 0 0 0 48 49 1 0 0 0 0 M END " f 24 17 0 0 0 0 10 NA 8 2 InChI=1S/C41H50N6O2/c1-38(2,3)24-40(7,8)28-20-26(36(48)34(22-28)46-42-30-15-11-12-16-31(30)43-46)19-27-21-29(41(9,10)25-39(4,5)6)23-35(37(27)49)47-44-32-17-13-14-18-33(32)45-47/h11-18,20-23,48-49H,19,24-25H2,1-10H3 CC(C)(C)CC(C)(C)C1=CC(CC2=C(O)C(=CC(=C2)C(C)(C)CC(C)(C)C)N2N=C3C=CC=CC3=N2)=C(O)C(=C1)N1N=C2C=CC=CC2=N1 32 2 FQUNFJULCYSSOP-UHFFFAOYSA-N 3580 C6H18O24P6 660.029 3465 -8.8 -1.68 83-86-3 400.56 3 fytic acid " -INDIGO-08151712112D 36 36 0 0 0 0 0 0 0 0999 V2000 -0.4714 -2.8802 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8839 -3.5946 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4714 -4.3091 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3536 -4.3091 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7661 -3.5947 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3536 -2.8802 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7089 -3.5946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8839 -2.1657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7661 -2.1657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5911 -3.5946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7661 -5.0236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8839 -5.0236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4714 -1.4512 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.5911 -2.1657 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.1214 -2.8802 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.7089 -5.0236 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.1744 -4.1780 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.3536 -5.7381 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.5339 -2.1657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4070 -2.4677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8359 -3.2927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0589 -0.7367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2430 -1.8637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1859 -1.0387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4161 -2.1657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5911 -1.3407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5911 -2.9907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7578 -4.7614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7578 -3.5946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5911 -4.7614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0589 -6.4525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0681 -6.1506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3609 -5.3256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5339 -5.0236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7089 -5.8486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7089 -4.1986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 2 7 1 6 0 0 0 1 8 1 1 0 0 0 6 9 1 1 0 0 0 5 10 1 1 0 0 0 4 11 1 6 0 0 0 3 12 1 1 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 7 15 1 0 0 0 0 12 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 13 22 2 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 2 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 17 28 2 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 2 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 16 34 2 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 M END " Complexing agent for removal of traces of heavy metal ions. It acts also as a hypocalcemic agent. f 0 6 0 0 0 0 12 NA 24 12 InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4+,5-,6- OP(O)(=O)O[C@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O 16 IMQLKJBTEOYOSI-GPIVLXJGSA-N 3581 C35H33NO12 659.644 4108 4.72 -4.39 9014-02-2 174.77 2 zinostatin " -INDIGO-08151712112D 50 56 0 0 0 0 0 0 0 0999 V2000 2.2103 -6.9085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9135 -6.1387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4318 -5.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2468 -5.6246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5436 -6.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0253 -7.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3221 -7.8061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8038 -8.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9888 -8.3201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6920 -7.5504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1350 -4.7270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6532 -4.0851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3586 -6.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4706 -8.9620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8770 -7.4225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3587 -8.0644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5802 -6.6527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2348 -6.5248 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4251 -5.9206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6104 -5.7903 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8173 -7.1091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5529 -6.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2370 -5.0547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6873 -4.3634 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9614 -3.7166 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5880 -2.9809 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7642 -2.9366 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3138 -3.6278 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5111 -4.4078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7852 -3.7610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0383 -2.2897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3907 -2.2009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5100 -3.5834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8835 -2.8478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8510 -5.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1748 -7.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6315 -4.9466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9996 -7.2934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6415 -6.7751 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4012 -5.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8001 -5.9655 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4220 -6.5076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0405 -7.4972 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6907 -8.2444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2933 -8.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0154 -8.4090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8592 -7.5990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1915 -9.6267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4420 -5.4472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2159 -7.5248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 1 6 2 0 0 0 0 1 10 1 0 0 0 0 6 7 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 5 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 18 17 1 6 0 0 0 20 18 1 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 21 22 2 0 0 0 0 19 22 1 0 0 0 0 20 23 1 1 0 0 0 24 23 1 1 0 0 0 28 24 1 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 25 29 1 0 0 0 0 25 30 1 6 0 0 0 26 31 1 6 0 0 0 27 32 1 6 0 0 0 28 33 1 1 0 0 0 33 34 1 0 0 0 0 19 35 2 0 0 0 0 22 36 1 0 0 0 0 35 37 1 0 0 0 0 36 38 3 0 0 0 0 38 39 1 0 0 0 0 37 40 3 0 0 0 0 40 41 1 0 0 0 0 41 39 1 0 0 0 0 41 42 1 0 0 0 0 39 42 1 6 0 0 0 39 43 1 1 0 0 0 43 44 1 0 0 0 0 43 47 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 45 48 2 0 0 0 0 41 49 1 1 0 0 0 43 50 1 1 0 0 0 M END " An enediyne that alkylates DNA and RNA like MITOMYCIN does, so it is cytotoxic. f 10 15 6 0 0 2 8 NA 13 4 InChI=1S/C35H33NO12/c1-16-12-19(42-4)14-22-20(16)8-9-23(37)27(22)32(40)45-24-13-18-10-11-35(26-15-43-34(41)46-26)25(48-35)7-5-6-21(18)31(24)47-33-28(36-3)30(39)29(38)17(2)44-33/h6,8-9,12-14,17,24-26,28-31,33,36-39H,15H2,1-4H3/b21-6+/t17-,24-,25-,26-,28-,29+,30-,31-,33-,35+/m1/s1 CN[C@H]1[C@@H](O[C@H]2[C@H](OC(=O)C3=C(O)C=CC4=C3C=C(OC)C=C4C)C=C3C#C[C@@]4(O[C@@H]4C#C\C=C2/3)[C@H]2COC(=O)O2)O[C@H](C)[C@H](O)[C@@H]1O 38 QZGIWPZCWHMVQL-UIYAJPBUSA-N 3583 C34H63ClN2O6S 663.4 679 10.17 -5.92 36688-78-5 108.33 2 clindamycin palmitate 11 " -INDIGO-08151712112D 46 47 0 0 0 0 0 0 0 0999 V2000 -4.4553 -2.1426 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1702 -2.5564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4553 -1.1492 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7404 -2.5564 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8851 -2.1426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7404 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1702 -0.7374 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.7404 -3.3819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0255 -2.1426 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8851 -1.3171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6000 -2.5564 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0255 -3.7937 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0255 -1.3171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3106 -2.5564 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8684 -3.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2535 -2.0505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0255 -4.6192 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3106 -3.3819 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5957 -2.1426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7000 -3.3287 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2535 -1.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9377 -2.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3106 -5.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5957 -3.7937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4149 -3.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8808 -3.3819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1299 -3.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1639 -3.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8808 -2.5564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8448 -3.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5510 -3.3819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2659 -3.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9808 -3.3819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6957 -3.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4106 -3.3819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1255 -3.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8404 -3.3819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5553 -3.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2702 -3.3819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9851 -3.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7000 -3.3819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4149 -3.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1299 -3.3819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8448 -3.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1702 -1.7309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7404 -1.7309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 6 0 0 0 1 3 1 0 0 0 0 4 1 1 6 0 0 0 1 45 1 1 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 1 0 0 0 4 8 1 0 0 0 0 9 4 1 0 0 0 0 4 46 1 1 0 0 0 5 10 2 0 0 0 0 12 8 1 0 0 0 0 9 13 1 6 0 0 0 14 9 1 0 0 0 0 11 5 1 6 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 1 0 0 0 18 12 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 6 0 0 0 20 15 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 1 0 0 0 20 22 1 0 0 0 0 20 25 1 1 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 2 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 M END " f 0 32 2 0 1 2 23 NA 8 3 InChI=1S/C34H63ClN2O6S/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-21-27(38)42-32-30(40)29(39)31(43-34(32)44-5)28(24(3)35)36-33(41)26-22-25(20-7-2)23-37(26)4/h24-26,28-32,34,39-40H,6-23H2,1-5H3,(H,36,41)/t24-,25+,26-,28+,29+,30-,31+,32+,34+/m0/s1 CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@H](O[C@@H]1SC)[C@H](NC(=O)[C@@H]1C[C@@H](CCC)CN1C)[C@H](C)Cl 12 11 OYSKUZDIHNKWLV-PRUAPSLNSA-N OFP 3584 C33H47NO13 665.733 1885 -4.75 -3.38 7681-93-8 230.99 3 natamycin 1 -mycin " -INDIGO-08151712112D 50 53 0 0 0 0 0 0 0 0999 V2000 -4.2777 -2.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9924 -2.3999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2777 -3.6368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5631 -2.3999 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8504 -2.8156 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5631 -1.5686 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1378 -2.3999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8504 -3.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2777 -1.1549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8504 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1378 -1.5686 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1378 -4.0627 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1378 -0.7433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1378 -4.8879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -3.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -1.5686 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8525 -5.3016 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7126 -4.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -2.3938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5672 -4.8879 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8525 -6.1268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -3.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7147 -1.5686 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5672 -4.0627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2818 -5.3016 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5672 -6.5384 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7147 -4.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4273 -1.1529 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7147 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9965 -4.8879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2818 -6.1268 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5672 -7.3637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4273 -3.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -1.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9965 -6.5384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -4.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -3.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5651 -1.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5651 -4.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2798 -1.1549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5651 -2.3999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2777 -3.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2777 -2.8156 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9944 -2.4020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7147 -2.3938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8504 -1.9904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1378 -5.7132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 1 1 6 0 0 0 4 5 1 0 0 0 0 6 4 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 49 1 6 0 0 0 6 9 1 1 0 0 0 6 10 1 0 0 0 0 11 7 1 0 0 0 0 12 8 1 0 0 0 0 11 10 1 0 0 0 0 11 13 1 6 0 0 0 11 14 1 0 0 0 0 12 15 1 6 0 0 0 12 16 1 0 0 0 0 17 14 1 0 0 0 0 18 15 1 6 0 0 0 16 19 2 0 0 0 0 17 20 1 6 0 0 0 17 21 1 0 0 0 0 22 18 1 0 0 0 0 18 23 1 0 0 0 0 18 50 1 1 0 0 0 19 24 1 0 0 0 0 25 21 1 0 0 0 0 22 26 1 6 0 0 0 27 22 1 0 0 0 0 28 23 1 0 0 0 0 24 29 2 0 0 0 0 30 25 1 0 0 0 0 25 31 1 0 0 0 0 25 48 1 6 0 0 0 27 32 1 6 0 0 0 33 27 1 0 0 0 0 28 33 1 0 0 0 0 28 34 1 6 0 0 0 29 35 1 0 0 0 0 30 31 1 6 0 0 0 30 36 1 0 0 0 0 33 37 1 1 0 0 0 35 38 2 0 0 0 0 36 39 2 0 0 0 0 38 40 1 0 0 0 0 39 41 1 0 0 0 0 40 42 2 0 0 0 0 41 43 2 0 0 0 0 41 44 1 0 0 0 0 42 45 1 0 0 0 0 46 44 1 0 0 0 0 46 45 1 0 0 0 0 46 47 1 6 0 0 0 M END " Amphoteric macrolide antifungal antibiotic from Streptomyces natalensis or S. chattanoogensis. It is used for a variety of fungal infections, mainly topically. f 0 21 12 0 0 2 3 NA 14 7 InChI=1S/C33H47NO13/c1-18-10-8-6-4-3-5-7-9-11-21(45-32-30(39)28(34)29(38)19(2)44-32)15-25-27(31(40)41)22(36)17-33(42,47-25)16-20(35)14-24-23(46-24)12-13-26(37)43-18/h3-9,11-13,18-25,27-30,32,35-36,38-39,42H,10,14-17,34H2,1-2H3,(H,40,41)/b4-3+,7-5+,8-6+,11-9+,13-12+/t18-,19-,20+,21+,22+,23-,24-,25+,27-,28+,29-,30+,32+,33-/m1/s1 C[C@H]1O[C@@H](O[C@@H]2C[C@@H]3O[C@@](O)(C[C@H](O)[C@H]3C(O)=O)C[C@@H](O)C[C@H]3O[C@@H]3\C=C\C(=O)O[C@H](C)C\C=C\C=C\C=C\C=C\2)[C@@H](O)[C@@H](N)[C@@H]1O 25 1 NCXMLFZGDNKEPB-FFPOYIOWSA-N OFP 3585 (C24H40O20)n 4048 9050-67-3 sizofiran A beta-D-glucan obtained from the Aphyllophoral fungus Schizophyllum commune. It is used as an immunoadjuvant in the treatment of neoplasms, especially tumors found in the stomach. f NA 3586 C7H14O5(C6H10O5)n 1447 9005-80-5 inulin A starch found in the tubers and roots of many plants. Since it is hydrolyzable to FRUCTOSE, it is classified as a fructosan. It has been used in physiologic investigation for determination of the rate of glomerular function. f NA 3587 C35H42N2O11 666.724 2550 3.6 -4.83 84-36-6 144.08 2 syrosingopine -serpine " -INDIGO-08151712112D 51 56 0 0 0 0 0 0 0 0999 V2000 -2.1474 -4.8906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8619 -4.4791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1474 -5.7156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 -4.4791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5763 -4.8906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 -3.6480 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7206 -4.8947 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1454 -3.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7206 -3.2324 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7206 -5.7197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0082 -4.4791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1454 -2.3992 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7206 -2.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0082 -3.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -6.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7063 -4.8906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 -1.9837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 -4.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 -2.3992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 -3.6541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -4.8906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2826 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2826 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -5.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8496 -4.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9971 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9971 -2.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8496 -6.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5661 -4.8906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7095 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7095 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8496 -6.9541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5661 -5.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2785 -4.4791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4239 -2.3972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5641 -7.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2806 -6.1291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2785 -3.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1383 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9950 -5.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7095 -6.1291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9950 -4.8906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4239 -5.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1383 -6.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.5742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 -2.8230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7206 -4.0574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 5 1 0 0 0 0 4 1 1 1 0 0 0 4 6 1 0 0 0 0 7 4 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 50 1 6 0 0 0 7 10 1 6 0 0 0 11 7 1 0 0 0 0 12 8 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 51 1 6 0 0 0 10 15 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 1 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 49 1 1 0 0 0 13 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 22 26 1 0 0 0 0 24 28 2 0 0 0 0 24 29 1 0 0 0 0 25 27 1 0 0 0 0 25 30 2 0 0 0 0 27 31 2 0 0 0 0 28 32 1 0 0 0 0 29 33 2 0 0 0 0 30 34 1 0 0 0 0 31 35 1 0 0 0 0 32 36 1 0 0 0 0 32 37 2 0 0 0 0 33 37 1 0 0 0 0 33 38 1 0 0 0 0 34 35 2 0 0 0 0 35 39 1 0 0 0 0 36 40 1 0 0 0 0 37 41 1 0 0 0 0 38 42 1 0 0 0 0 39 43 1 0 0 0 0 41 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 2 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 M END " f 14 18 3 0 0 3 13 NA 13 1 InChI=1S/C35H42N2O11/c1-7-46-35(40)48-31-26(42-3)12-18(13-27(31)43-4)33(38)47-28-14-19-17-37-11-10-22-21-9-8-20(41-2)15-24(21)36-30(22)25(37)16-23(19)29(32(28)44-5)34(39)45-6/h8-9,12-13,15,19,23,25,28-29,32,36H,7,10-11,14,16-17H2,1-6H3/t19-,23+,25-,28-,29+,32+/m1/s1 CCOC(=O)OC1=C(OC)C=C(C=C1OC)C(=O)O[C@@H]1C[C@@H]2CN3CCC4=C(NC5=CC(OC)=CC=C45)[C@H]3C[C@@H]2[C@@H]([C@H]1OC)C(=O)OC 37 ZCDNRPPFBQDQHR-SSYATKPKSA-N 3589 C29H33O16P 668.541 3944 -0.87 -2.97 117091-64-2 207.36 2 etoposide phosphate 2 " -INDIGO-08151712112D 51 57 0 0 0 0 0 0 0 0999 V2000 -3.5007 -5.8754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9172 -5.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4924 -5.2920 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9172 -4.4608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7800 -5.7075 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4924 -4.4608 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2048 -4.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0676 -5.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7800 -6.5326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7800 -4.0452 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0676 -4.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6469 -5.7075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4944 -6.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0655 -6.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7800 -3.2202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6469 -4.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3593 -5.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4944 -7.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0655 -7.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0655 -2.8087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3593 -4.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7842 -5.2920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2089 -8.1826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7800 -8.1826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6489 -8.1826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6469 -3.2243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0655 -1.9776 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0718 -4.0452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7842 -4.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9234 -7.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7800 -9.0076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3634 -7.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3593 -2.8087 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7800 -1.5640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6469 -1.5620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4944 -9.4211 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.3593 -1.9776 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0718 -3.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6469 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0809 -10.1356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2089 -9.0076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9059 -10.1356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0718 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7862 -2.8087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7862 -1.9776 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4986 -1.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4924 -6.1170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4924 -3.6358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0655 -3.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3593 -3.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3593 -1.1526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 6 3 1 0 0 0 0 3 47 1 6 0 0 0 4 7 1 0 0 0 0 5 8 1 1 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 10 6 1 0 0 0 0 6 48 1 1 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 6 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 20 15 1 1 0 0 0 16 21 2 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 18 24 2 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 27 20 1 0 0 0 0 20 49 1 6 0 0 0 21 28 1 0 0 0 0 22 29 1 0 0 0 0 23 30 1 0 0 0 0 24 31 1 0 0 0 0 25 32 1 0 0 0 0 33 26 1 0 0 0 0 27 34 1 6 0 0 0 27 35 1 0 0 0 0 28 29 1 0 0 0 0 31 36 1 0 0 0 0 37 33 1 0 0 0 0 33 38 1 0 0 0 0 33 50 1 6 0 0 0 35 37 1 0 0 0 0 35 39 1 1 0 0 0 36 40 2 0 0 0 0 36 41 1 0 0 0 0 36 42 1 0 0 0 0 37 43 1 0 0 0 0 37 51 1 1 0 0 0 38 44 1 0 0 0 0 45 43 1 0 0 0 0 45 44 1 0 0 0 0 45 46 1 6 0 0 0 M END " Etoposide phosphate is a prodrug that is converted to its active moiety, etoposide, by dephosphorylation. Etoposide causes the induction of DNA strand breaks by an interaction with DNA-topoisomerase II or the formation of free radicals, leading to cell cycle arrest, primarily at the G2 stage of the cell cycle, and cell death. f 12 16 1 0 0 1 7 NA 16 4 InChI=1S/C29H33O16P/c1-11-38-9-20-27(42-11)23(30)24(31)29(43-20)44-25-14-7-17-16(40-10-41-17)6-13(14)21(22-15(25)8-39-28(22)32)12-4-18(36-2)26(19(5-12)37-3)45-46(33,34)35/h4-7,11,15,20-25,27,29-31H,8-10H2,1-3H3,(H2,33,34,35)/t11-,15+,20-,21-,22+,23-,24-,25-,27-,29+/m1/s1 COC1=CC(=CC(OC)=C1OP(O)(O)=O)[C@H]1[C@@H]2[C@H](COC2=O)[C@H](O[C@@H]2O[C@@H]3CO[C@@H](C)O[C@H]3[C@H](O)[C@H]2O)C2=C1C=C1OCOC1=C2 37 2 LIQODXNTTZAGID-OCBXBXKTSA-N OFP 4737 Brentuximab(C68H106N11O15S)3-5 4964 914088-09-8 brentuximab vedotin 1 -dotin a CD30-directed antibody-drug conjugate consisting of three components: the chimeric IgG1 antibody cAC10, specific for human CD30, the microtubule disrupting agent MMAE, and a protease-cleavable linker that covalently attaches MMAE to cAC10 f NA 1 3590 C50H88N28O15 1321.435 3063 11003-38-6 378.42 capreomycin 1 -mycin Cyclic peptide antibiotic similar to VIOMYCIN. It is produced by Streptomyces capreolus. f NA 1 3591 C35H58O12 670.837 3254 2.47 -3.51 6834-98-6 228.6 3 pentamycin -tricin " -INDIGO-08151712112D 48 48 0 0 0 0 0 0 0 0999 V2000 -2.8484 -1.1488 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5630 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1337 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8484 -1.9740 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2777 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0170 -1.9740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4422 -2.5678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9923 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7078 -1.2102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4232 -2.5678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2019 -2.2443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4422 -3.3992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7070 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7085 -2.1522 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8484 -3.9931 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4216 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7085 -1.3269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 -2.5678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1699 -4.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0170 -3.9931 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7167 -2.1522 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7078 -4.7589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4232 -3.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 -1.3269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4293 -2.5678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7085 -3.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1419 -2.1522 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0041 -3.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1419 -1.3269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8545 -2.5678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 -3.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5671 -2.1522 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4293 -3.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5671 -1.3269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2797 -2.5678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1419 -3.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9944 -2.1522 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8545 -3.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9944 -1.3269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7070 -2.5678 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5671 -3.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4216 -2.1542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7070 -3.3992 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2797 -3.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4216 -3.8129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9944 -3.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9944 -4.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6081 -1.6525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 1 0 0 0 4 1 1 6 0 0 0 2 5 1 0 0 0 0 6 4 1 0 0 0 0 4 7 1 0 0 0 0 4 48 1 1 0 0 0 5 8 1 0 0 0 0 6 9 1 1 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 14 10 1 0 0 0 0 15 12 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 1 0 0 0 14 18 1 0 0 0 0 15 19 1 1 0 0 0 15 20 1 0 0 0 0 21 18 1 0 0 0 0 20 22 1 6 0 0 0 20 23 1 0 0 0 0 21 24 1 1 0 0 0 21 25 1 0 0 0 0 23 26 2 0 0 0 0 27 25 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 1 0 0 0 27 30 1 0 0 0 0 28 31 2 0 0 0 0 32 30 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 1 0 0 0 32 35 1 0 0 0 0 33 36 2 0 0 0 0 37 35 1 0 0 0 0 36 38 1 0 0 0 0 37 39 1 1 0 0 0 40 37 1 0 0 0 0 38 41 2 0 0 0 0 40 42 1 1 0 0 0 40 43 1 0 0 0 0 41 44 1 0 0 0 0 43 45 1 6 0 0 0 43 46 1 0 0 0 0 44 46 2 0 0 0 0 46 47 1 0 0 0 0 M END " f 0 24 11 0 0 1 5 NA 12 10 InChI=1S/C35H58O12/c1-4-5-11-16-29(41)32-30(42)20-26(38)18-24(36)17-25(37)19-27(39)21-31(43)34(45)33(44)22(2)14-12-9-7-6-8-10-13-15-28(40)23(3)47-35(32)46/h6-10,12-15,23-34,36-45H,4-5,11,16-21H2,1-3H3/b7-6+,10-8+,12-9+,15-13+,22-14+/t23-,24+,25-,26+,27-,28+,29-,30+,31-,32-,33-,34-/m1/s1 CCCCC[C@@H](O)[C@@H]1[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)[C@@H](O)[C@H](O)\C(C)=C\C=C\C=C\C=C\C=C\[C@H](O)[C@@H](C)OC1=O 11 AGJUUQSLGVCRQA-SWOUQTJZSA-N 3641 C39H69NO14 775.974 1049 2.48 -3.49 96128-89-1 199.98 2 erythromycin acistrate " -INDIGO-08151712112D 56 58 0 0 0 0 0 0 0 0999 V2000 0.9350 -5.5874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6490 -5.1762 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1473 -4.9716 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3610 -5.5874 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6490 -4.3517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1212 -5.5403 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1473 -3.8361 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3610 -6.4119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0770 -5.1762 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3610 -3.9384 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8086 -5.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1212 -6.6779 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5667 -3.4228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5667 -4.2473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1212 -3.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0750 -6.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7608 -6.1480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0770 -4.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3610 -3.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3990 -7.0768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0950 -7.2466 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1212 -2.1298 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7890 -6.4119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0750 -7.6497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4749 -5.7367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7608 -6.9725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3990 -7.9013 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0950 -8.0711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0709 -6.6779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4071 -1.7165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0950 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1130 -8.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3151 -8.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7849 -7.0891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0709 -5.5403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0950 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0709 -2.1298 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1130 -9.1371 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3151 -9.1371 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0448 -4.9716 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7849 -1.7165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0709 -3.2653 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8188 -9.5626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8270 -8.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3990 -9.5503 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0291 -9.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7588 -5.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0448 -3.8361 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3569 -3.6785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8188 -10.3871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3990 -10.3749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4749 -4.9716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7588 -3.4228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0448 -3.0116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3151 -7.4880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9350 -4.7629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 4 2 1 0 0 0 0 2 5 1 0 0 0 0 2 56 1 1 0 0 0 3 1 1 6 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 1 0 0 0 9 4 1 0 0 0 0 10 5 1 0 0 0 0 6 11 1 6 0 0 0 12 6 1 0 0 0 0 7 13 1 6 0 0 0 7 14 1 1 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 6 0 0 0 9 18 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 6 0 0 0 12 20 1 6 0 0 0 21 12 1 0 0 0 0 22 15 1 0 0 0 0 16 23 1 0 0 0 0 16 24 2 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 27 20 1 6 0 0 0 21 28 1 1 0 0 0 21 29 1 0 0 0 0 22 30 1 6 0 0 0 22 31 1 0 0 0 0 27 32 1 0 0 0 0 27 33 1 0 0 0 0 27 55 1 1 0 0 0 29 34 2 0 0 0 0 29 35 1 0 0 0 0 31 36 2 0 0 0 0 37 31 1 0 0 0 0 38 32 1 0 0 0 0 39 33 1 0 0 0 0 40 35 1 0 0 0 0 37 41 1 1 0 0 0 42 37 1 0 0 0 0 38 43 1 6 0 0 0 38 44 1 1 0 0 0 45 38 1 0 0 0 0 45 39 1 0 0 0 0 39 46 1 1 0 0 0 40 47 1 6 0 0 0 48 40 1 0 0 0 0 48 42 1 0 0 0 0 42 49 1 1 0 0 0 43 50 1 0 0 0 0 45 51 1 6 0 0 0 47 52 1 0 0 0 0 48 53 1 6 0 0 0 48 54 1 1 0 0 0 M END " prodrug of erythromycin; 2'-acetyl ester & stearate salt of erythromycin f 0 36 3 0 0 3 9 NA 15 4 InChI=1S/C39H69NO14/c1-15-27-39(11,47)32(43)21(4)29(42)19(2)17-37(9,46)34(54-36-31(51-25(8)41)26(40(12)13)16-20(3)49-36)22(5)30(23(6)35(45)52-27)53-28-18-38(10,48-14)33(44)24(7)50-28/h19-24,26-28,30-34,36,43-44,46-47H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,26+,27-,28+,30+,31-,32-,33+,34-,36+,37-,38-,39-/m1/s1 CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2OC(C)=O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O 17 CVBHEIRZLPKMSH-SNWVVRALSA-N OFP 3592 C38H50N6O5 670.855 2422 4.73 -5.43 127779-20-8 166.75 2 saquinavir 3 -navir " -INDIGO-08151712112D 51 55 0 0 0 0 0 0 0 0999 V2000 -2.2294 -4.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5149 -4.8252 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2294 -3.5866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8004 -4.4116 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5149 -5.6502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0605 -3.5866 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8117 -2.8763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8004 -3.5866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0778 -4.8129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4720 -4.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4761 -2.8742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2273 -2.1618 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0860 -3.1752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0778 -5.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1865 -3.8896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4720 -5.1261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0585 -2.1618 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8117 -1.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0860 -2.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6305 -3.5866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6346 -6.0494 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7923 -6.0494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9091 -4.2909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4761 -1.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2273 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6305 -1.9366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3429 -3.1752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3491 -5.6379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6346 -6.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6215 -3.8773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9091 -5.1159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6297 -4.6901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0585 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3429 -2.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0635 -6.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0860 -7.2756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0635 -6.8744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7780 -5.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8004 -6.8621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0860 -8.1006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4904 -6.0535 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7780 -4.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2028 -5.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4904 -4.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2028 -4.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9152 -6.0535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9152 -4.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6277 -5.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6277 -4.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8835 -2.1618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4023 -2.1618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 4 2 1 0 0 0 0 2 5 1 6 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 6 0 0 0 6 10 1 6 0 0 0 6 11 1 0 0 0 0 12 7 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 17 11 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 51 1 1 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 21 14 1 0 0 0 0 14 22 2 0 0 0 0 15 23 1 0 0 0 0 17 24 1 0 0 0 0 17 50 1 1 0 0 0 18 25 1 0 0 0 0 19 26 1 0 0 0 0 20 27 2 0 0 0 0 21 28 1 1 0 0 0 21 29 1 0 0 0 0 23 30 1 0 0 0 0 23 31 1 0 0 0 0 23 32 1 0 0 0 0 24 33 1 0 0 0 0 25 33 1 0 0 0 0 26 34 2 0 0 0 0 27 34 1 0 0 0 0 28 35 1 0 0 0 0 29 36 1 0 0 0 0 35 37 2 0 0 0 0 35 38 1 0 0 0 0 36 39 1 0 0 0 0 36 40 2 0 0 0 0 38 41 2 0 0 0 0 38 42 1 0 0 0 0 41 43 1 0 0 0 0 42 44 2 0 0 0 0 43 45 1 0 0 0 0 43 46 2 0 0 0 0 44 45 1 0 0 0 0 45 47 2 0 0 0 0 46 48 1 0 0 0 0 47 49 1 0 0 0 0 48 49 2 0 0 0 0 M END " An HIV protease inhibitor which acts as an analog of an HIV protease cleavage site. It is a highly specific inhibitor of HIV-1 and HIV-2 proteases, and also inhibits CYTOCHROME P-450 CYP3A. There was some evidence of in vitro activity against SARS-CoV-2, but no clinical trial data was found to support use in the treatment of COVID-19. f 15 19 4 0 0 4 13 NA 11 5 InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1 CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(N)=O)NC(=O)C1=NC2=CC=CC=C2C=C1 33 2 QWAXKHKRTORLEM-UGJKXSETSA-N OFM 3593 C28H26N6O10S2 670.67 3075 -9.47 -4.81 84880-03-5 242.87 2 cefpimizole cef- " -INDIGO-08151712112D 47 51 0 0 0 0 0 0 0 0999 V2000 0.3664 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3480 -6.0985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0809 -6.0985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3664 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3501 -4.4485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0789 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3501 -3.6235 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1751 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7933 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0789 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1751 -3.6235 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3664 -3.2120 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7585 -5.0319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5098 -4.4485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8895 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2222 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5098 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6040 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9387 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2222 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3184 -3.2120 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6040 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9387 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0329 -3.6235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3184 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6532 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7474 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0349 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6040 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3676 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7474 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4618 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0349 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6040 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0821 -3.2120 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.7300 -4.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1149 -3.1199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3184 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4936 -2.4975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6686 -2.4975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7966 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0135 -4.8088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5611 -4.3952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7986 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2990 -4.3952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0135 -5.6338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3501 -2.7985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 7 5 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 11 7 1 0 0 0 0 7 12 1 0 0 0 0 7 47 1 6 0 0 0 11 8 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 1 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 21 18 1 0 0 0 0 18 22 2 0 0 0 0 19 23 1 0 0 0 0 20 23 2 0 0 0 0 21 24 1 6 0 0 0 21 25 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 27 31 2 0 0 0 0 27 32 1 0 0 0 0 28 33 1 0 0 0 0 29 34 2 0 0 0 0 30 35 1 0 0 0 0 32 36 2 0 0 0 0 32 37 1 0 0 0 0 33 38 2 0 0 0 0 34 38 1 0 0 0 0 35 39 2 0 0 0 0 35 40 2 0 0 0 0 35 41 1 0 0 0 0 36 42 1 0 0 0 0 36 43 1 0 0 0 0 37 44 2 0 0 0 0 42 45 1 0 0 0 0 42 46 2 0 0 0 0 43 44 1 0 0 0 0 M CHG 2 14 1 41 -1 M END " semisynthetic cephalosporin f 14 7 7 0 0 5 12 NA 16 5 InChI=1S/C28H26N6O10S2/c35-23(18(16-4-2-1-3-5-16)31-24(36)19-20(27(38)39)30-14-29-19)32-21-25(37)34-22(28(40)41)17(13-45-26(21)34)12-33-9-6-15(7-10-33)8-11-46(42,43)44/h1-7,9-10,14,18,21,26H,8,11-13H2,(H5-,29,30,31,32,35,36,38,39,40,41,42,43,44)/t18-,21-,26-/m1/s1 OC(=O)C1=C(N=CN1)C(=O)N[C@@H](C(=O)N[C@H]1[C@H]2SCC(C[N+]3=CC=C(CCS([O-])(=O)=O)C=C3)=C(N2C1=O)C(O)=O)C1=CC=CC=C1 35 LNZMRLHZGOBKAN-KAWPREARSA-N 3594 C15H18I3NO5 673.024 3200 2.95 -4.89 37723-78-7 84.86 1 iopronic acid io- " -INDIGO-08151712112D 24 24 0 0 0 0 0 0 0 0999 V2000 -2.4996 -4.0370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -5.2734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.2120 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -3.2120 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -0.7370 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 19 18 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 24 1 0 0 0 0 M END " t 6 7 2 0 3 2 9 NA 6 2 InChI=1S/C15H18I3NO5/c1-3-9(15(21)22)7-23-4-5-24-14-11(17)6-10(16)13(12(14)18)19-8(2)20/h6,9H,3-5,7H2,1-2H3,(H,19,20)(H,21,22) CCC(COCCOC1=C(I)C=C(I)C(NC(C)=O)=C1I)C(O)=O 9 YMFIJXDFAPHJIN-UHFFFAOYSA-N 3595 C30H49N9O9 679.776 2645 -3.77 -3.96 69558-55-0 325.17 3 thymopentin " -INDIGO-08151712112D 49 49 0 0 0 0 0 0 0 0999 V2000 6.9575 2.6181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2430 2.2056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8141 1.3806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6707 0.9681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5273 1.3806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6162 0.9681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6162 2.6181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5286 0.9681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9575 0.9681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6720 1.3806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3864 0.9681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1009 1.3806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8154 0.9681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5299 1.3806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8154 0.1431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2430 1.3806 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5286 0.1431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3851 1.3806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8141 -1.0944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8141 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0996 0.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0996 0.9681 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5286 -2.3319 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5286 -1.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3851 2.2056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2417 0.9681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9562 2.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2417 2.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5273 2.2056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2417 3.4431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9562 1.3806 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2417 0.1431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9017 1.3806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5273 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1872 0.9681 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9017 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1872 0.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9017 2.2056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3306 2.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0451 0.9681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7596 1.3806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4740 0.9681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1885 1.3806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1885 2.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9030 2.6181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4740 2.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7596 2.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3306 1.3806 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0451 2.6181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 8 3 1 0 0 0 0 18 4 1 0 0 0 0 26 5 1 0 0 0 0 33 6 1 0 0 0 0 39 7 1 0 0 0 0 16 2 1 1 0 0 0 16 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 16 8 1 0 0 0 0 8 17 2 0 0 0 0 23 24 1 0 0 0 0 24 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 3 1 1 0 0 0 22 18 1 0 0 0 0 18 25 2 0 0 0 0 31 4 1 6 0 0 0 31 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 31 26 1 0 0 0 0 26 32 2 0 0 0 0 36 37 1 0 0 0 0 37 34 1 0 0 0 0 37 35 1 0 0 0 0 35 5 1 1 0 0 0 35 33 1 0 0 0 0 33 38 2 0 0 0 0 48 6 1 1 0 0 0 48 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 46 47 2 0 0 0 0 41 47 1 0 0 0 0 48 39 1 0 0 0 0 39 49 2 0 0 0 0 M END " Synthetic pentapeptide corresponding to the amino acids 32-36 of thymopoietin and exhibiting the full biological activity of the natural hormone. It is an immunomodulator which has been studied for possible use in the treatment of rheumatoid arthritis, AIDS, and other primary immunodeficiencies. f 6 17 7 0 0 7 22 NA 18 12 InChI=1S/C30H49N9O9/c1-16(2)24(28(46)38-22(29(47)48)14-17-8-10-18(40)11-9-17)39-27(45)21(15-23(41)42)37-26(44)20(7-3-4-12-31)36-25(43)19(32)6-5-13-35-30(33)34/h8-11,16,19-22,24,40H,3-7,12-15,31-32H2,1-2H3,(H,36,43)(H,37,44)(H,38,46)(H,39,45)(H,41,42)(H,47,48)(H4,33,34,35)/t19-,20-,21-,22-,24-/m0/s1 CC(C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O 18 PSWFFKRAVBDQEG-YGQNSOCVSA-N 3596 C44H32N4O4 680.764 2588 11.99 -5.23 122341-38-2 138.28 3 temoporfin -porfin " -INDIGO-08151712112D 52 60 0 0 0 0 0 0 0 0999 V2000 4.9172 -5.5805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2028 -5.1670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4863 -5.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2028 -4.3420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7718 -5.1670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4863 -3.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9468 -5.1670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7718 -4.3420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5354 -5.8835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5354 -4.4505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -5.8835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9509 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7063 -4.4505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9468 -3.7381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -6.7085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -7.1241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7063 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -7.1241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0123 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7206 -6.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -7.9491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7288 -3.6214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0123 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7206 -5.8876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -7.1241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -8.3626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -8.3626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7288 -4.4464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4412 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7288 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7022 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5456 -5.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9509 -6.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -9.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -9.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5395 -4.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9509 -3.7463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7288 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7022 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9509 -5.1731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -9.5990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -9.5990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4432 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0123 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7759 -5.1731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4924 -5.5867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7759 -4.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2048 -5.1731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4924 -3.9367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9193 -5.5867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2048 -4.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 19 2 0 0 0 0 17 18 1 0 0 0 0 17 20 2 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 23 30 2 0 0 0 0 24 31 2 0 0 0 0 24 32 1 0 0 0 0 25 33 1 0 0 0 0 26 34 2 0 0 0 0 27 35 1 0 0 0 0 28 36 2 0 0 0 0 29 37 1 0 0 0 0 30 38 1 0 0 0 0 31 39 1 0 0 0 0 32 40 2 0 0 0 0 33 34 1 0 0 0 0 33 41 2 0 0 0 0 35 42 1 0 0 0 0 35 43 2 0 0 0 0 36 43 1 0 0 0 0 37 38 2 0 0 0 0 37 41 1 0 0 0 0 39 44 1 0 0 0 0 39 45 2 0 0 0 0 40 45 1 0 0 0 0 41 46 1 0 0 0 0 46 47 2 0 0 0 0 46 48 1 0 0 0 0 47 49 1 0 0 0 0 48 50 2 0 0 0 0 49 51 1 0 0 0 0 49 52 2 0 0 0 0 50 52 1 0 0 0 0 M END " used as PHOTOCHEMOTHERAPY f 42 2 0 0 0 0 4 NA 8 6 InChI=1S/C44H32N4O4/c49-29-9-1-5-25(21-29)41-33-13-15-35(45-33)42(26-6-2-10-30(50)22-26)37-17-19-39(47-37)44(28-8-4-12-32(52)24-28)40-20-18-38(48-40)43(36-16-14-34(41)46-36)27-7-3-11-31(51)23-27/h1-17,19,21-24,46-47,49-52H,18,20H2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40- OC1=CC=CC(=C1)C1=C2\CCC(=N2)\C(=C2/N\C(\C=C2)=C(/C2=N/C(/C=C2)=C(\C2=CC=C\1N2)C1=CC(O)=CC=C1)C1=CC(O)=CC=C1)\C1=CC(O)=CC=C1 52 LYPFDBRUNKHDGX-LWQDQPMZSA-N 3597 C41H64O8 684.955 2249 10.31 -6.6 5060-55-9 127.2 2 prednisolone steaglate pred- " -INDIGO-08151712112D 52 55 0 0 0 0 0 0 0 0999 V2000 -6.4382 -2.3898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4382 -3.2150 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4382 -4.0485 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7256 -2.7993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1508 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1508 -4.4642 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0109 -4.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7256 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0109 -2.3877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0109 -3.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8635 -3.2150 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.8635 -4.0485 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1508 -5.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0109 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4403 -1.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5782 -2.8034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5761 -4.4642 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8635 -5.7113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2942 -1.9741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5761 -3.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5761 -5.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2888 -4.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5795 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2888 -5.7113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0013 -4.4642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8649 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5795 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0013 -5.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1502 -1.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7160 -5.7072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4355 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7208 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4355 -2.7993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1379 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8526 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5672 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2819 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7113 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4259 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1427 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8573 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5720 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2867 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0013 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7160 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1508 -3.6389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8635 -4.8737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4382 -4.8737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 52 1 6 0 0 0 4 8 1 1 0 0 0 4 9 1 6 0 0 0 4 10 1 0 0 0 0 11 5 1 0 0 0 0 12 6 1 0 0 0 0 6 13 1 0 0 0 0 6 50 1 1 0 0 0 7 10 1 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 12 11 1 0 0 0 0 11 16 1 1 0 0 0 12 17 1 0 0 0 0 12 51 1 6 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 17 20 1 1 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 21 1 0 0 0 0 19 23 1 0 0 0 0 21 24 2 0 0 0 0 22 25 2 0 0 0 0 23 26 1 0 0 0 0 23 27 2 0 0 0 0 24 28 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 M END " f 0 33 8 0 0 4 23 NA 8 2 InChI=1S/C41H64O8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36(45)49-29-37(46)48-28-35(44)41(47)25-23-33-32-21-20-30-26-31(42)22-24-39(30,2)38(32)34(43)27-40(33,41)3/h22,24,26,32-34,38,43,47H,4-21,23,25,27-29H2,1-3H3/t32-,33-,34-,38+,39-,40-,41-/m0/s1 CCCCCCCCCCCCCCCCCC(=O)OCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C 26 RBJROVWIRLFZFC-PNLFXGMVSA-N OFP 3598 C25H43N13O10 685.7 3180 -6.4 -2.43 33103-22-9 392.86 3 enviomycin -mycin " -INDIGO-08151712112D 50 51 0 0 0 0 0 0 0 0999 V2000 -2.5929 1.1786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8784 1.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1639 1.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8784 2.4161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4494 1.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1639 0.3536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4494 -0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2650 2.0036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9795 1.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6940 2.0036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9795 0.7661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4494 -0.8839 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2650 0.3536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2650 -1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1639 -1.2964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2650 -2.1214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1639 -2.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8784 -2.5339 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4494 -2.5339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8784 -3.3589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5929 -3.7714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5929 -2.1214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5929 -1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3073 -0.8839 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8784 -0.8839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3073 -0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0218 -1.2964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0218 0.3536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0218 1.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7363 1.5911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3073 1.5911 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3073 2.4161 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3073 4.0661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0218 3.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0218 2.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5929 2.8286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5929 3.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8784 4.0661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7363 -0.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4507 -1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7363 -0.0589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1652 -0.8839 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8797 -1.2964 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1652 -0.0589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5942 -0.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8797 -2.1214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3086 -1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0231 -0.8839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5929 2.0036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3073 3.2411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 7 12 1 0 0 0 0 7 13 2 0 0 0 0 12 14 1 6 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 6 0 0 0 20 21 1 0 0 0 0 18 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 24 27 1 1 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 1 1 0 0 0 0 31 32 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 36 37 2 0 0 0 0 33 37 1 0 0 0 0 35 32 1 0 0 0 0 32 36 1 0 0 0 0 37 38 1 0 0 0 0 27 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 6 0 0 0 43 45 1 0 0 0 0 43 46 1 6 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 31 49 1 1 0 0 0 32 50 1 6 0 0 0 M END " Cyclic basic peptide related to VIOMYCIN. It is isolated from an induced mutant of Streptomyces griseoverticillatus var. tuberacticus and acts as an antitubercular agent with less ototoxicity than tuberactinomycin. f 0 15 10 0 0 8 10 NA 23 15 InChI=1S/C25H43N13O10/c26-3-1-16(41)10(27)5-17(42)33-12-6-31-23(47)18(11-2-4-30-24(28)37-11)38-20(44)13(7-32-25(29)48)34-21(45)14(8-39)36-22(46)15(9-40)35-19(12)43/h7,10-12,14-16,18,39-41H,1-6,8-9,26-27H2,(H,31,47)(H,33,42)(H,34,45)(H,35,43)(H,36,46)(H,38,44)(H3,28,30,37)(H3,29,32,48)/t10-,11-,12+,14+,15+,16-,18+/m1/s1 NCC[C@@H](O)[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@@H](NC(=O)C(NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O)=CNC(N)=O)[C@H]1CCNC(N)=N1 25 HPWIIERXAFODPP-MYIPQGGFSA-N 3599 C25H43N13O10 685.7 2830 -7.12 -2.47 32988-50-4 392.86 3 viomycin -mycin " -INDIGO-08151712112D 50 51 0 0 0 0 0 0 0 0999 V2000 1.7278 -5.0297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0113 -4.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0113 -3.7912 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2989 -5.0297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4545 -2.9581 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2989 -3.3798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4135 -4.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1710 -3.3716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4545 -2.1331 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4135 -3.7912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1300 -5.0297 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8854 -2.9581 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1710 -1.7216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4135 -2.9662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1300 -3.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1300 -5.8547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8444 -4.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5998 -3.3716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8854 -2.1331 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1710 -0.8966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1300 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8444 -3.7912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4217 -6.2785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7441 -5.4351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4279 -5.2017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8444 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4279 -3.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2927 -5.8670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4217 -7.1035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2529 -5.2017 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8444 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1188 -2.4422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2529 -3.2078 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9990 -6.2907 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2529 -6.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8383 -4.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5589 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1300 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2529 -2.3828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8383 -3.7912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7134 -5.8772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9990 -7.1157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9673 -6.4381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6019 -4.9253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9673 -1.9714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4197 -6.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1341 -5.8895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8404 -6.3153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7278 -4.2048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4545 -3.7830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 3 49 1 6 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 50 1 1 0 0 0 6 10 1 0 0 0 0 11 7 1 0 0 0 0 12 8 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 6 0 0 0 11 17 1 0 0 0 0 12 18 1 1 0 0 0 12 19 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 17 24 2 0 0 0 0 17 25 1 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 23 29 2 0 0 0 0 30 25 1 0 0 0 0 26 31 1 0 0 0 0 27 32 2 0 0 0 0 33 27 1 0 0 0 0 34 28 1 0 0 0 0 30 35 1 1 0 0 0 30 36 1 0 0 0 0 31 37 1 0 0 0 0 31 38 2 0 0 0 0 33 39 1 1 0 0 0 33 40 1 0 0 0 0 34 41 1 0 0 0 0 34 42 1 6 0 0 0 35 43 1 0 0 0 0 36 40 1 0 0 0 0 36 44 2 0 0 0 0 39 45 1 0 0 0 0 41 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 M END " A strongly basic peptide, antibiotic complex from several strains of Streptomyces. It is allergenic and toxic to kidneys and the labyrinth. Viomycin is used in tuberculosis as several different salts and in combination with other agents. f 0 15 10 0 0 8 10 NA 23 15 InChI=1S/C25H43N13O10/c26-3-1-2-10(27)4-16(41)32-12-6-30-23(47)18(11-5-17(42)37-24(28)36-11)38-20(44)13(7-31-25(29)48)33-21(45)14(8-39)35-22(46)15(9-40)34-19(12)43/h7,10-12,14-15,17-18,39-40,42H,1-6,8-9,26-27H2,(H,30,47)(H,32,41)(H,33,45)(H,34,43)(H,35,46)(H,38,44)(H3,28,36,37)(H3,29,31,48)/b13-7-/t10-,11+,12-,14-,15-,17-,18-/m0/s1 NCCC[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@@H](NC(=O)\C(NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O)=C\NC(N)=O)[C@H]1C[C@H](O)N=C(N)N1 25 GXFAIFRPOKBQRV-GHXCTMGLSA-N OFM 3600 C35H61NO12 687.868 1983 1.61 -3.23 3922-90-5 165.98 2 oleandomycin -mycin " -INDIGO-08151712112D 50 53 0 0 0 0 0 0 0 0999 V2000 5.0447 -7.3251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3322 -6.9127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3322 -5.3611 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0031 -7.6885 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8837 -5.3611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1079 -4.0300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0031 -4.5853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0031 -8.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6720 -6.9127 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6720 -5.3611 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9538 -6.1410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3409 -7.6885 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6720 -4.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3409 -4.5853 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3409 -8.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9901 -6.9127 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3409 -3.2032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9901 -5.3611 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7084 -6.1410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3212 -7.6885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0534 -2.7908 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6089 -5.9179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3212 -4.5853 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6523 -6.9127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7639 -3.2032 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0534 -1.9681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3212 -3.7626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6523 -5.3611 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3648 -7.3251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7639 -4.0259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4784 -2.7908 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7639 -1.5577 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0337 -3.3502 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3648 -4.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1848 -3.2154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4784 -1.9681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7639 -0.7350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7442 -3.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0337 -2.5274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8953 -2.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1848 -4.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4587 -3.3502 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7442 -2.1171 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1712 -3.7626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4587 -2.5274 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7442 -1.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8837 -3.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1712 -2.1171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0534 -3.6135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0337 -4.1729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 6 0 0 0 4 2 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 6 0 0 0 9 4 1 0 0 0 0 5 6 1 0 0 0 0 10 7 1 0 0 0 0 9 11 1 6 0 0 0 12 9 1 0 0 0 0 10 13 1 6 0 0 0 14 10 1 0 0 0 0 12 15 1 1 0 0 0 16 12 1 0 0 0 0 14 17 1 1 0 0 0 14 18 1 0 0 0 0 16 19 1 6 0 0 0 16 20 1 0 0 0 0 21 17 1 6 0 0 0 18 22 1 1 0 0 0 23 18 1 0 0 0 0 20 24 1 0 0 0 0 25 21 1 0 0 0 0 21 26 1 0 0 0 0 21 49 1 1 0 0 0 23 27 1 1 0 0 0 28 23 1 0 0 0 0 28 24 1 0 0 0 0 24 29 2 0 0 0 0 25 30 1 1 0 0 0 31 25 1 0 0 0 0 32 26 1 0 0 0 0 33 27 1 1 0 0 0 28 34 1 6 0 0 0 31 35 1 6 0 0 0 31 36 1 0 0 0 0 32 36 1 0 0 0 0 32 37 1 6 0 0 0 33 38 1 0 0 0 0 33 39 1 0 0 0 0 33 50 1 6 0 0 0 35 40 1 0 0 0 0 35 41 1 0 0 0 0 42 38 1 0 0 0 0 43 39 1 0 0 0 0 42 44 1 6 0 0 0 45 42 1 0 0 0 0 45 43 1 0 0 0 0 43 46 1 6 0 0 0 44 47 1 0 0 0 0 45 48 1 1 0 0 0 M END " Antibiotic macrolide produced by Streptomyces antibioticus. f 0 33 2 0 0 2 6 NA 13 3 InChI=1S/C35H61NO12/c1-16-14-35(15-43-35)32(40)19(4)27(37)18(3)22(7)46-33(41)21(6)31(47-26-13-25(42-11)28(38)23(8)45-26)20(5)30(16)48-34-29(39)24(36(9)10)12-17(2)44-34/h16-31,34,37-39H,12-15H2,1-11H3/t16-,17+,18-,19+,20+,21+,22+,23-,24-,25-,26-,27-,28-,29+,30-,31-,34-,35+/m0/s1 CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O 18 RZPAKFUAFGMUPI-QESOVKLGSA-N 3601 C34H50N4O9S 690.85 778 1.35 -3.96 112362-50-2 176.42 2 dalfopristin 1 -pristin " -INDIGO-08151712112D 53 55 0 0 0 0 0 0 0 0999 V2000 -1.1786 4.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1786 3.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4641 5.0973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2503 4.6848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4641 5.9223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9648 5.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9648 5.0973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6793 4.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6793 3.8598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3937 5.0973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1082 4.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3937 5.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8226 5.9223 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8226 5.0973 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5371 4.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5371 3.8598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2516 5.0973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9661 4.6848 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4060 6.5057 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1925 7.3026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2029 6.7192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8185 5.7912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7758 7.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5623 8.6828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1457 9.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7654 8.8964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9322 10.0631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5519 9.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9661 3.8598 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6805 5.0973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3950 4.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6805 5.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6805 3.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2516 3.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2516 2.6223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5371 2.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5371 1.3848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8226 2.6223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1082 2.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3937 2.6223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6792 2.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9648 2.6223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2503 2.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9648 3.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4642 2.6223 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1787 2.2098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4642 3.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8930 3.4473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8226 4.2723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9661 5.5098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6805 4.2723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5371 5.5098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4642 1.7973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 6 7 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 4 3 2 0 0 0 0 3 5 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 13 14 1 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 11 10 1 0 0 0 0 10 12 1 0 0 0 0 14 15 1 6 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 13 19 1 6 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 2 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 6 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 29 33 1 6 0 0 0 29 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 1 0 0 0 45 47 1 0 0 0 0 2 47 1 0 0 0 0 2 48 2 0 0 0 0 14 49 1 1 0 0 0 18 50 1 1 0 0 0 29 51 1 1 0 0 0 13 52 1 1 0 0 0 45 53 1 6 0 0 0 M END " component of RP-59500 f 3 21 10 0 0 4 7 NA 13 2 InChI=1S/C34H50N4O9S/c1-7-37(8-2)14-15-48(44,45)29-20-38-19-27(29)34(43)47-32(22(3)4)24(6)11-12-30(41)35-13-9-10-23(5)16-25(39)17-26(40)18-31-36-28(21-46-31)33(38)42/h9-12,16,21-22,24-25,27,29,32,39H,7-8,13-15,17-20H2,1-6H3,(H,35,41)/b10-9+,12-11+,23-16+/t24-,25-,27-,29+,32-/m1/s1 CCN(CC)CCS(=O)(=O)[C@H]1CN2C[C@H]1C(=O)O[C@H](C(C)C)[C@H](C)\C=C\C(=O)NC\C=C\C(\C)=C\[C@@H](O)CC(=O)CC1=NC(=CO1)C2=O 26 1 KLRSZNOYZIOTBR-VLAQKBCTSA-N OFP 3738 C58H80N2O14 1029.277 1822 2.54 -7.53 133814-19-4 144.9 2 mivacurium -curium " -INDIGO-08151712112D 74 79 0 0 0 0 0 0 0 0999 V2000 6.7984 -3.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7984 -4.4497 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5131 -3.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5110 -4.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0858 -4.8654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5131 -2.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2257 -3.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5110 -5.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2236 -4.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3712 -4.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0858 -4.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0858 -5.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2257 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9425 -3.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2236 -6.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7984 -6.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9363 -4.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6565 -4.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2257 -1.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9425 -2.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6489 -3.6368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9363 -5.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6509 -4.4538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9419 -4.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9404 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6570 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3635 -3.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6509 -6.1104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3656 -4.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2272 -4.8654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3635 -2.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3656 -5.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5105 -4.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7959 -4.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5105 -3.6286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0812 -4.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3665 -4.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3481 -4.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0628 -4.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7774 -4.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4921 -4.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2067 -4.4538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4921 -5.6906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9214 -4.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6360 -4.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3507 -4.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0654 -4.4538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0654 -5.2790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7780 -4.8695 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0654 -3.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7780 -5.6947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4926 -4.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7780 -3.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5008 -6.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4926 -3.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2052 -4.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5008 -6.9192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2134 -5.6804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2052 -3.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9179 -4.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2134 -7.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9302 -6.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9179 -3.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6325 -4.8654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2134 -8.1561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9302 -6.9192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6448 -5.6804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6325 -3.2088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3472 -4.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9363 -8.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6509 -7.3185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3656 -6.0817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3472 -3.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3656 -6.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 1 1 6 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 8 15 2 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 12 16 1 0 0 0 0 13 19 1 0 0 0 0 13 20 2 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 26 31 1 0 0 0 0 28 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 2 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 49 47 1 0 0 0 0 47 50 1 0 0 0 0 49 51 1 6 0 0 0 49 52 1 0 0 0 0 50 53 1 0 0 0 0 51 54 1 0 0 0 0 52 55 1 0 0 0 0 52 56 2 0 0 0 0 53 55 1 0 0 0 0 54 57 2 0 0 0 0 54 58 1 0 0 0 0 55 59 2 0 0 0 0 56 60 1 0 0 0 0 57 61 1 0 0 0 0 58 62 2 0 0 0 0 59 63 1 0 0 0 0 60 63 2 0 0 0 0 60 64 1 0 0 0 0 61 65 1 0 0 0 0 61 66 2 0 0 0 0 62 66 1 0 0 0 0 62 67 1 0 0 0 0 63 68 1 0 0 0 0 64 69 1 0 0 0 0 65 70 1 0 0 0 0 66 71 1 0 0 0 0 67 72 1 0 0 0 0 68 73 1 0 0 0 0 71 74 1 0 0 0 0 M CHG 2 5 1 47 1 M END " An isoquinoline derivative that is used as a short-acting non-depolarizing agent. f 24 30 4 0 0 2 30 NA 16 0 InChI=1S/C58H80N2O14/c1-59(25-21-41-35-47(63-3)49(65-5)37-43(41)45(59)29-39-31-51(67-7)57(71-11)52(32-39)68-8)23-17-27-73-55(61)19-15-13-14-16-20-56(62)74-28-18-24-60(2)26-22-42-36-48(64-4)50(66-6)38-44(42)46(60)30-40-33-53(69-9)58(72-12)54(34-40)70-10/h13-14,31-38,45-46H,15-30H2,1-12H3/q+2/b14-13+/t45-,46-,59?,60?/m1/s1 COC1=CC(C[C@@H]2C3=CC(OC)=C(OC)C=C3CC[N+]2(C)CCCOC(=O)CC\C=C\CCC(=O)OCCC[N+]2(C)CCC3=CC(OC)=C(OC)C=C3[C@H]2CC2=CC(OC)=C(OC)C(OC)=C2)=CC(OC)=C1OC 37 ILVYCEVXHALBSC-OTBYEXOQSA-N OFP 3603 C27H45N5O16 695.676 1322 -5.84 -1.85 70280-03-4 342.7 3 glucosaminylmuramyl dipeptide " -INDIGO-08151712112D 49 49 0 0 0 0 0 0 0 0999 V2000 2.5262 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2406 -4.0370 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5262 -5.2734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2406 -3.2120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9469 -4.4607 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8097 -5.6870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2386 -5.6870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9530 -2.7984 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5262 -2.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6613 -4.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9469 -5.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0952 -5.2734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8097 -6.5120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2386 -6.5120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9530 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6613 -3.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8035 -3.1997 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3676 -4.4730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3808 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0952 -6.9234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5262 -6.9234 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9530 -6.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3738 -2.8107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0911 -2.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8035 -4.0247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3337 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3808 -6.5120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5262 -7.7484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 -6.5120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3738 -1.9857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3685 -3.1874 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0911 -1.9612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3460 -2.7739 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0666 -3.1751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3460 -1.9489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 -2.7616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0666 -4.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.1628 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2161 -2.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9367 -3.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2243 -4.3891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7953 -4.4136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6511 -2.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3738 -3.1383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6511 -1.9141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5262 -3.6234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 4 2 1 0 0 0 0 2 5 1 0 0 0 0 2 49 1 6 0 0 0 3 1 1 6 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 8 4 1 0 0 0 0 4 9 1 6 0 0 0 5 10 1 0 0 0 0 5 11 1 1 0 0 0 6 12 1 1 0 0 0 13 6 1 0 0 0 0 14 7 1 0 0 0 0 8 15 1 1 0 0 0 8 16 1 0 0 0 0 17 9 1 0 0 0 0 10 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 6 0 0 0 21 13 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 6 0 0 0 15 23 1 0 0 0 0 16 24 2 0 0 0 0 17 25 1 0 0 0 0 17 26 1 6 0 0 0 19 27 1 0 0 0 0 19 28 2 0 0 0 0 21 29 1 1 0 0 0 22 30 1 0 0 0 0 23 31 1 0 0 0 0 23 32 2 0 0 0 0 25 33 1 0 0 0 0 25 34 2 0 0 0 0 35 33 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 6 0 0 0 36 38 1 0 0 0 0 36 39 2 0 0 0 0 40 38 1 1 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 41 43 1 0 0 0 0 42 44 1 0 0 0 0 42 45 2 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 2 0 0 0 0 M END " f 0 20 7 0 0 7 20 NA 21 11 InChI=1S/C27H45N5O16/c1-10(25(44)32-14(24(28)43)5-6-18(39)40)29-26(45)11(2)46-22(15(7-33)30-12(3)36)23(16(38)8-34)48-27-19(31-13(4)37)21(42)20(41)17(9-35)47-27/h7,10-11,14-17,19-23,27,34-35,38,41-42H,5-6,8-9H2,1-4H3,(H2,28,43)(H,29,45)(H,30,36)(H,31,37)(H,32,44)(H,39,40)/t10-,11+,14+,15-,16+,17+,19+,20+,21+,22+,23+,27-/m0/s1 C[C@H](NC(=O)[C@@H](C)O[C@H]([C@@H](NC(C)=O)C=O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@H](O)CO)C(=O)N[C@H](CCC(O)=O)C(N)=O 15 JPBBNLWRCVBGJS-KCAUTNRHSA-N 3642 (C14H21NO12)n 3957 9004-61-9 hyaluronic acid 60 A natural high-viscosity mucopolysaccharide with alternating beta (1-3) glucuronide and beta (1-4) glucosaminidic bonds. It is found in the UMBILICAL CORD, in VITREOUS BODY and in SYNOVIAL FLUID. A high urinary level is found in PROGERIA. f NA 54 5606 C9H14F2N2O5 268.217 5402 -0.07 -0.17 1141397-80-9 102.26 0 inqovi -uridine " -INDIGO-07192114512D 18 19 0 0 1 0 0 0 0 0999 V2000 -3.7304 3.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9458 2.8672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7743 2.0602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3874 1.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2159 0.7012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1720 1.7631 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3435 2.5701 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1282 2.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9897 1.8053 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3222 2.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6548 1.8053 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9097 1.0206 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7347 1.0206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4248 0.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3957 0.4394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1298 2.0602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7272 3.0089 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9172 3.0089 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 6 0 0 0 9 3 1 1 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 9 13 1 0 0 0 0 12 14 1 1 0 0 0 14 15 1 0 0 0 0 11 16 1 6 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 M END " Cedazuridine inhibits cytidine deaminase (CDA), an enzyme that catalyzes the degradation of cytidine, including the cytidine analog decitabine (a nucleoside metabolic inhibitor). Because high levels of CDA in the gastrointestinal tract and liver degrade decitabine and limit its oral bioavailability, administration of cedazuridine with decitabine increases systemic exposure of decitabine. Inqovi is a combination of decitabine and cedazuridine for treatment of adult patients with myelodysplastic syndromes (MDS). f 0 8 1 0 2 1 2 NA 7 4 InChI=1S/C9H14F2N2O5/c10-9(11)6(16)4(3-14)18-7(9)13-2-1-5(15)12-8(13)17/h4-7,14-16H,1-3H2,(H,12,17)/t4-,5-,6-,7-/m1/s1 C1CN(C(=O)N[C@@H]1O)[C@H]2C([C@@H]([C@H](O2)CO)O)(F)F 12 VUDZSIYXZUYWSC-DBRKOABJSA-N ONP 5614 C24H34O5 402.531 5410 3.88 -4.73 19608-29-8 80.67 0 clascoterone -terone " -INDIGO-07192114512D 29 32 0 0 1 0 0 0 0 0999 V2000 6.0341 3.5382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3513 3.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4108 2.2524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1532 1.8925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7280 1.7894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7875 0.9666 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0168 0.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3340 -0.2889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6826 0.2174 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9629 0.9934 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4311 1.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6190 1.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3387 0.7029 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8705 0.0722 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5902 -0.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7781 -0.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2463 -0.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4342 -0.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0976 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9098 0.1221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1827 1.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9948 1.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5266 0.5577 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8069 1.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3228 1.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5996 1.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2825 1.5747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1315 0.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9436 0.6263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 6 5 1 6 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 8 1 1 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 12 1 1 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 14 15 1 6 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 13 23 1 0 0 0 0 17 23 1 0 0 0 0 23 24 1 1 0 0 0 10 25 1 1 0 0 0 6 26 1 1 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 M END " Clascoterone is an androgen receptor inhibitor. The mechanism of action of Winlevi cream for the topical treatment of acne vulgaris is unknown. f 0 19 5 0 0 3 5 NA 5 1 InChI=1S/C24H34O5/c1-4-21(28)29-24(20(27)14-25)12-9-19-17-6-5-15-13-16(26)7-10-22(15,2)18(17)8-11-23(19,24)3/h13,17-19,25H,4-12,14H2,1-3H3/t17-,18+,19+,22+,23+,24+/m1/s1 CCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)C(=O)CO 24 GPNHMOZDMYNCPO-PDUMRIMRSA-N ONP 3604 C27H37N9O7S3 695.83 549 1.54 -3.79 95761-91-4 196.99 2 cefotiam hexetil cef- " -INDIGO-08151712112D 47 51 0 0 0 0 0 0 0 0999 V2000 0.8045 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0901 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5190 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8045 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0901 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0901 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5190 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6223 -5.2734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8045 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0901 -1.5620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7349 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2334 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5190 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6223 -6.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7349 -1.5620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8045 -1.1484 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3184 -2.9684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9479 -2.3870 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3368 -6.5120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0921 -6.5120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4514 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6623 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0512 -6.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1659 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8998 -3.5702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3440 -2.2928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0512 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7636 -6.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1659 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8803 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1915 -3.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7310 -3.5702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9991 -2.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7636 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4801 -6.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8803 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1915 -4.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4801 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5334 -2.2928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1465 -3.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9060 -5.2325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2171 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9776 -3.5702 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6204 -4.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9060 -6.0575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0012 -2.5426 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0901 -0.7370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 10 6 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 15 10 1 0 0 0 0 10 16 1 0 0 0 0 10 47 1 6 0 0 0 15 11 1 0 0 0 0 11 17 2 0 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 14 19 1 0 0 0 0 14 20 2 0 0 0 0 15 21 1 1 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 22 26 2 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 24 30 2 0 0 0 0 25 31 1 0 0 0 0 25 32 1 0 0 0 0 26 33 1 0 0 0 0 27 34 1 0 0 0 0 28 35 1 0 0 0 0 29 36 1 0 0 0 0 31 37 1 0 0 0 0 32 33 2 0 0 0 0 34 38 1 0 0 0 0 35 38 1 0 0 0 0 36 39 1 0 0 0 0 36 40 2 0 0 0 0 37 41 1 0 0 0 0 39 42 2 0 0 0 0 40 43 1 0 0 0 0 41 44 1 0 0 0 0 41 45 1 0 0 0 0 42 43 1 0 0 0 0 42 46 1 0 0 0 0 M END " f 4 17 6 0 0 4 16 NA 16 2 InChI=1S/C27H37N9O7S3/c1-15(42-27(40)43-18-7-5-4-6-8-18)41-24(39)21-16(13-46-26-31-32-33-35(26)10-9-34(2)3)12-44-23-20(22(38)36(21)23)30-19(37)11-17-14-45-25(28)29-17/h14-15,18,20,23H,4-13H2,1-3H3,(H2,28,29)(H,30,37)/t15?,20-,23-/m1/s1 CC(OC(=O)OC1CCCCC1)OC(=O)C1=C(CSC2=NN=NN2CCN(C)C)CS[C@@H]2[C@H](NC(=O)CC3=CSC(N)=N3)C(=O)N12 31 VVFDMWZLBPUKTD-ZKRNHDOASA-N 3609 C35H38Cl2N8O4 705.64 1513 6.84 -4.86 84625-61-6 100.79 3 itraconazole 26 -conazole " -INDIGO-08151712112D 49 55 0 0 0 0 0 0 0 0999 V2000 5.8385 -1.9346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0135 -1.9346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0402 -1.2406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3318 -2.4402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7760 -1.1628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7279 -2.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2776 -2.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7219 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6767 -1.9346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9449 -1.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7423 -3.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4342 -1.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1088 -2.0123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3749 -1.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9622 -2.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0278 -3.5846 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4629 -3.5723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1568 -2.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2478 -1.9346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1712 -3.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5333 -2.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8836 -3.5600 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5333 -3.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8209 -1.9346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8209 -3.5846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1044 -2.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1044 -3.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6101 -3.5846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6101 -4.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3225 -3.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3225 -4.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0390 -3.5846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0390 -4.4096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7534 -4.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7534 -5.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4679 -4.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4679 -6.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1823 -4.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1823 -5.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8968 -6.0596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5519 -5.5539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1650 -6.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5519 -4.7289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2336 -6.0596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9961 -6.8314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9480 -5.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6625 -6.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9480 -4.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3769 -5.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 9 4 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 2 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 13 14 1 0 0 0 0 15 19 1 0 0 0 0 17 20 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 36 38 2 0 0 0 0 37 39 2 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 41 43 2 0 0 0 0 41 44 1 0 0 0 0 42 45 2 0 0 0 0 44 45 1 0 0 0 0 46 44 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 47 49 1 0 0 0 0 M END " A triazole antifungal agent that inhibits cytochrome P-450-dependent enzymes required for ERGOSTEROL synthesis. t 20 13 2 0 2 2 11 NA 12 0 InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3 CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1 37 26 VHVPQPYKVGDNFY-UHFFFAOYSA-N OFP 3606 C37H42F2N8O4 700.792 3483 5.32 -4.77 171228-49-2 111.79 2 posaconazole 5 -conazole " -INDIGO-03252019382D 51 57 0 0 1 0 0 0 0 0999 V2000 16.3633 -9.2166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6875 -9.6898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9398 -9.3411 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.8679 -8.5193 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.1202 -8.1706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5437 -8.0461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2640 -9.8143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2496 -10.6392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.4607 -10.8804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9875 -10.2046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.4840 -9.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2428 -8.7568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1626 -10.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7377 -10.8974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9128 -10.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5128 -10.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9378 -9.4543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7626 -9.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6880 -10.1470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2631 -10.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4382 -10.8398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0382 -10.1182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4631 -9.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2880 -9.4255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2133 -10.1038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7884 -10.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9636 -10.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5636 -10.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7387 -10.0606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3388 -9.3391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5139 -9.3247 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0174 -9.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2373 -9.7150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2517 -8.8901 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4299 -8.9620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0812 -9.7097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2714 -9.8671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1708 -10.6860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9185 -11.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4812 -10.4313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0407 -8.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0943 -8.0803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3143 -7.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1568 -7.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7795 -6.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6221 -5.6507 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5595 -6.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7169 -7.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4970 -7.8076 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9885 -9.3679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8134 -9.3823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 6 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 6 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 19 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 31 30 1 6 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 6 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 36 40 1 0 0 0 0 34 41 1 0 0 0 0 31 41 1 0 0 0 0 34 42 1 1 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 47 48 2 0 0 0 0 42 48 1 0 0 0 0 48 49 1 0 0 0 0 28 50 1 0 0 0 0 50 51 2 0 0 0 0 25 51 1 0 0 0 0 M END " an antifungal medicine that belongs to the triazole group, it works by preventing the formation of ergosterol, which is an important part of fungal cell walls f 20 15 2 0 2 2 12 NA 12 1 InChI=1S/C37H42F2N8O4/c1-3-35(26(2)48)47-36(49)46(25-42-47)31-7-5-29(6-8-31)43-14-16-44(17-15-43)30-9-11-32(12-10-30)50-20-27-19-37(51-21-27,22-45-24-40-23-41-45)33-13-4-28(38)18-34(33)39/h4-13,18,23-27,35,48H,3,14-17,19-22H2,1-2H3/t26-,27+,35-,37-/m0/s1 CC[C@@H]([C@H](C)O)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@@H]2CO[C@](CN3C=NC=N3)(C2)C2=CC=C(F)C=C2F)C=C1 37 3 RAGOYPUPXAKGKH-XAKZXMRKSA-N OFP 3607 C32H46N8O6S2 702.89 2494 1.34 -4.18 3286-46-2 196.82 2 sulbutiamine " -INDIGO-08151712112D 48 49 0 0 0 0 0 0 0 0999 V2000 -3.3268 -7.6927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0413 -8.1053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0413 -8.9303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3268 -9.3428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6123 -8.9303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6123 -8.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7557 -9.3428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8979 -7.6641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3268 -6.8677 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1774 -8.0660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4691 -7.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1652 -8.8909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4447 -9.2928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2514 -8.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4813 -6.8180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9597 -7.6218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2636 -9.5232 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9841 -9.9250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9963 -10.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7168 -11.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2880 -11.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7290 -11.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4251 -10.7288 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1456 -11.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4129 -9.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1212 -9.4809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6742 -8.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3887 -7.6218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1031 -8.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8176 -7.6218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5321 -8.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8176 -6.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1031 -8.8593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8539 -10.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5683 -9.4702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8539 -9.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5683 -11.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2828 -10.7077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2828 -9.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9973 -9.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5683 -11.9452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4325 -10.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1408 -11.1941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8613 -10.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5696 -11.2152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8735 -9.9673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2901 -10.8133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5574 -12.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 1 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 16 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 29 33 2 0 0 0 0 24 34 1 0 0 0 0 36 34 2 0 0 0 0 34 37 1 0 0 0 0 35 36 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 35 39 2 0 0 0 0 39 40 1 0 0 0 0 37 41 1 0 0 0 0 21 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 2 0 0 0 0 45 47 1 0 0 0 0 45 48 1 0 0 0 0 M END " a glutamatergic, dopaminergic, and neurotropic agent which in animals improved learning ability & resistance to fatigue f 8 16 8 0 0 4 19 NA 14 2 InChI=1S/C32H46N8O6S2/c1-19(2)31(43)45-11-9-27(21(5)39(17-41)15-25-13-35-23(7)37-29(25)33)47-48-28(10-12-46-32(44)20(3)4)22(6)40(18-42)16-26-14-36-24(8)38-30(26)34/h13-14,17-20H,9-12,15-16H2,1-8H3,(H2,33,35,37)(H2,34,36,38)/b27-21-,28-22- CC(C)C(=O)OCC\C(SS\C(CCOC(=O)C(C)C)=C(\C)N(CC1=C(N)N=C(C)N=C1)C=O)=C(/C)N(CC1=CN=C(C)N=C1N)C=O 22 CKHJPWQVLKHBIH-ZDSKVHJSSA-N 5469 5367 1826843-81-5 trastuzumab deruxtecan 1 -zumab Fam-trastuzumab deruxtecan-nxki is a HER2-directed antibody-drug conjugate. The antibody is a humanized anti-HER2 IgG1. The small molecule, DXd, is a topoisomerase I inhibitor attached to the antibody by a cleavable linker. Following binding to HER2 on tumor cells, fam-trastuzumab deruxtecan-nxki undergoes internalization and intracellular linker cleavage by lysosomal enzymes. Upon release, the membrane-permeable DXd causes DNA damage and apoptotic cell death. f NA 1 3608 C38H52N6O7 704.869 254 5.92 -5.33 198904-31-3 171.22 3 atazanavir 31 -navir " -INDIGO-08151712112D 51 53 0 0 0 0 0 0 0 0999 V2000 -0.0020 -4.4485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -5.9470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -4.4485 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7206 -6.3462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -4.0370 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4269 -5.2735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7206 -7.1712 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4330 -5.9327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8558 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0061 -7.5827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4330 -7.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5703 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7104 -7.1712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1557 -7.1835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4330 -8.4077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1475 -7.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5703 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -1.9735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7124 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -7.5704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7104 -6.3462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -6.5120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -7.1589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0033 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -6.9235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8558 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0102 -1.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0033 -6.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5682 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8558 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2909 -1.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 10 6 1 0 0 0 0 6 11 1 1 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 10 17 1 1 0 0 0 12 7 1 0 0 0 0 12 18 1 6 0 0 0 12 19 1 0 0 0 0 14 20 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 19 26 1 0 0 0 0 20 27 1 0 0 0 0 21 28 2 0 0 0 0 21 29 1 0 0 0 0 22 31 2 0 0 0 0 23 32 1 0 0 0 0 23 33 2 0 0 0 0 27 34 2 0 0 0 0 27 35 1 0 0 0 0 28 36 1 0 0 0 0 29 37 2 0 0 0 0 30 22 1 0 0 0 0 30 38 1 6 0 0 0 30 39 1 0 0 0 0 32 40 1 0 0 0 0 34 41 1 0 0 0 0 35 42 2 0 0 0 0 36 43 2 0 0 0 0 37 43 1 0 0 0 0 38 44 1 0 0 0 0 39 45 1 0 0 0 0 39 46 1 0 0 0 0 39 47 1 0 0 0 0 41 48 2 0 0 0 0 42 48 1 0 0 0 0 44 49 1 0 0 0 0 44 50 2 0 0 0 0 49 51 1 0 0 0 0 M END " An azapeptide and HIV-PROTEASE INHIBITOR that is used in the treatment of HIV INFECTIONS and AIDS in combination with other ANTI-HIV AGENTS. There was some evidence of in vitro activity against SARS-CoV-2, but no clinical trial data was found to support use in the treatment of COVID-19. f 17 17 4 0 0 4 18 NA 13 5 InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1 COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C 28 14 AXRYRYVKAWYZBR-GASGPIRDSA-N OFP 5615 C65H88CuN14O19S2 1497.55 5411 -9.02 -4.18 1426155-87-4 462.5 3 copper dotatate Cu-64 " -INDIGO-07192114522D 101105 0 0 1 0 0 0 0 0999 V2000 4.1597 -10.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4146 -9.2267 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8626 -8.6136 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6076 -9.3982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6939 -10.2187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8007 -9.5697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2486 -8.9566 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5036 -8.1720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9515 -7.5589 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2065 -6.7743 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6544 -6.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9094 -5.3766 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3573 -4.7635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6037 -4.4279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6123 -3.9788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4192 -3.8073 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9713 -4.4204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7163 -5.2050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7783 -4.2489 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3303 -4.8620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0753 -5.6466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2684 -5.8181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6274 -6.2597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3724 -7.0443 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9245 -7.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6781 -7.9930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6695 -8.4420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1794 -6.8728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7314 -7.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5384 -7.3144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0905 -7.9275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8974 -7.7559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1373 -4.6905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3922 -3.9058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9073 -3.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3922 -2.5710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1768 -2.8259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8913 -2.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6058 -2.8259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6058 -3.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8913 -4.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1768 -3.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6742 -3.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1222 -2.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3152 -2.5811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7632 -1.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0181 -1.1834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8251 -1.0119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3771 -1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4661 -0.5703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1024 -5.5481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5504 -4.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2954 -4.1504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2566 -5.1065 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5115 -5.8911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0405 -6.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8475 -6.3327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3995 -6.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1446 -7.7304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3376 -7.9020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2144 -7.2889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8086 -4.4934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6156 -4.6650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8705 -5.4496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1676 -4.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9746 -4.2234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9314 -3.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6233 -2.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3584 -3.3247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1823 -3.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6316 -3.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2571 -4.7085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3003 -5.5324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6083 -5.9817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8733 -5.6072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0494 -5.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6001 -4.9585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7017 -6.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9171 -6.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3040 -6.1171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7456 -7.4761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0640 -4.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6161 -4.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4231 -4.4385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3611 -3.4824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5299 -2.5178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3146 -2.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9277 -2.8149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4861 -1.4559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4416 -9.1281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8896 -8.5150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1867 -9.9128 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3797 -10.0843 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1723 -9.4712 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0826 -8.6866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9793 -9.6427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1248 -10.8689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6768 -11.4820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6822 -11.0404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2216 -9.0551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5741 -8.2830 0.0000 Cu 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 6 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 3 27 1 0 0 0 0 24 28 1 6 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 20 33 1 6 0 0 0 33 34 1 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 36 37 4 0 0 0 0 37 38 4 0 0 0 0 38 39 4 0 0 0 0 39 40 4 0 0 0 0 40 41 4 0 0 0 0 41 42 4 0 0 0 0 37 42 4 0 0 0 0 34 42 4 0 0 0 0 16 43 1 1 0 0 0 43 44 1 0 0 0 0 44 45 4 0 0 0 0 45 46 4 0 0 0 0 46 47 4 0 0 0 0 47 48 4 0 0 0 0 48 49 4 0 0 0 0 44 49 4 0 0 0 0 47 50 1 0 0 0 0 12 51 1 1 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 4 0 0 0 0 57 58 4 0 0 0 0 58 59 4 0 0 0 0 59 60 4 0 0 0 0 60 61 4 0 0 0 0 56 61 4 0 0 0 0 54 62 1 1 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 66 77 1 0 0 0 0 75 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 72 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 2 0 0 0 0 83 85 1 0 0 0 0 69 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 2 0 0 0 0 87 89 1 0 0 0 0 7 90 1 6 0 0 0 90 91 2 0 0 0 0 90 92 1 0 0 0 0 93 92 1 6 0 0 0 93 94 1 0 0 0 0 94 95 1 0 0 0 0 94 96 1 6 0 0 0 93 97 1 0 0 0 0 97 98 2 0 0 0 0 97 99 1 0 0 0 0 2100 1 6 0 0 0 M CHG 3 81 -1 85 -1 101 2 M ISO 1 101 64 M STY 1 1 DAT M SLB 1 1 1 M SAL 1 1 36 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DA ALL 1 1 M SED 1 IMPL_H1 M END " Copper Cu-64 dotatate is a radioactive diagnostic drug. It binds to somatostatin receptors with highest affinity for subtype 2 receptors (SSTR2). It binds to cells that express somatostatin receptors including malignant neuroendocrine cells, which overexpress SSTR2 receptors. Copper Cu 64 is a positron (beta+) emitting radionuclide with an emission yield that allows positron emission tomography (PET) imaging. f 20 33 12 0 0 12 26 NA 33 15 InChI=1S/C65H90N14O19S2.Cu/c1-38(80)56-64(96)73-51(63(95)75-57(39(2)81)65(97)98)37-100-99-36-50(72-59(91)47(28-40-10-4-3-5-11-40)68-52(83)32-76-20-22-77(33-53(84)85)24-26-79(35-55(88)89)27-25-78(23-21-76)34-54(86)87)62(94)70-48(29-41-15-17-43(82)18-16-41)60(92)71-49(30-42-31-67-45-13-7-6-12-44(42)45)61(93)69-46(58(90)74-56)14-8-9-19-66;/h3-7,10-13,15-18,31,38-39,46-51,56-57,67,80-82H,8-9,14,19-30,32-37,66H2,1-2H3,(H,68,83)(H,69,93)(H,70,94)(H,71,92)(H,72,91)(H,73,96)(H,74,90)(H,75,95)(H,84,85)(H,86,87)(H,88,89)(H,97,98);/q;+2/p-2/t38-,39-,46+,47-,48+,49-,50+,51+,56+,57+;/m1./s1/i;1+0 C[C@H]([C@H]1C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)[C@@H](CC5=CC=CC=C5)NC(=O)CN6CCN(CCN(CCN(CC6)CC(=O)[O-])CC(=O)[O-])CC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)O.[64Cu+2] 66 IJRLLVFQGCCPPI-NVGRTJHCSA-L 3610 C36H53NO13 707.814 3329 -3.17 -3.88 13058-67-8 230.99 3 lucimycin -mycin " -INDIGO-08151712112D 50 53 0 0 0 0 0 0 0 0999 V2000 -0.5009 -0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2154 -1.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2154 -1.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5009 -2.3572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2136 -1.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2136 -1.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5009 0.1179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9280 -0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9281 0.1179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6425 -1.1196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9280 -2.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9298 -2.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9280 -3.1821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6425 -3.5946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2136 -3.5946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3570 -3.1821 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0715 -1.9446 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3570 -2.3571 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0715 -3.5947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7859 -3.1821 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7859 -2.3571 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5004 -3.5946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5004 -1.9446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0715 -1.1196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6425 -1.9446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2136 -4.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5009 -4.8321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5009 -5.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2154 -6.0696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9298 -5.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6443 -6.0696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3588 -5.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0733 -6.0696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7877 -5.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5022 -6.0696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7877 -4.8321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5022 -4.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5022 -3.5946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2167 -4.8321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7877 -3.1821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7877 -2.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0733 -1.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7877 -1.5321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6443 -1.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3588 -2.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6443 -1.1196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9298 -1.5322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2167 -5.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9311 -6.0696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6456 -5.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 5 11 1 0 0 0 0 3 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 16 14 1 1 0 0 0 18 16 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 17 21 1 0 0 0 0 20 22 1 1 0 0 0 21 23 1 6 0 0 0 17 24 1 1 0 0 0 18 25 1 1 0 0 0 15 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 2 0 0 0 0 38 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 41 1 0 0 0 0 12 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 42 45 1 0 0 0 0 3 47 1 0 0 0 0 35 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 M END " A macrolide antibiotic isolated from cultures of Streptomyces lucensis. f 0 24 12 0 0 2 6 NA 14 7 InChI=1S/C36H53NO13/c1-3-4-12-23-13-10-8-6-5-7-9-11-14-24(48-35-33(42)31(37)32(41)21(2)46-35)18-28-30(34(43)44)25(39)20-36(45,50-28)19-22(38)17-27-26(49-27)15-16-29(40)47-23/h5-11,14-16,21-28,30-33,35,38-39,41-42,45H,3-4,12-13,17-20,37H2,1-2H3,(H,43,44)/b6-5+,9-7+,10-8+,14-11+,16-15+/t21-,22?,23?,24?,25?,26?,27?,28?,30?,31+,32-,33+,35+,36?/m1/s1 CCCCC1C\C=C\C=C\C=C\C=C\C(CC2OC(O)(CC(O)C2C(O)=O)CC(O)CC2OC2\C=C\C(=O)O1)O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N)[C@@H]1O 25 MUAOHYJGHYFDSA-RFUYTIRJSA-N 3611 C39H53N3O9 707.865 3687 5.64 -5.02 53-18-9 110.16 3 bietaserpine -serpine " -INDIGO-08151712112D 54 59 0 0 0 0 0 0 0 0999 V2000 49.0633 53.9017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.3571 53.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.3571 52.6508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 47.6426 52.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.9282 52.6508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.0695 52.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.0695 51.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.0633 54.7267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 49.7757 55.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.4901 54.7267 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 51.2025 55.1423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 51.9149 54.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.9149 53.8935 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 51.2025 53.4779 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 50.4901 53.8935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.2025 52.6469 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 50.4771 52.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.4771 51.4244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 49.7627 51.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.7627 52.6609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 51.9149 52.2313 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 52.6273 52.6469 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 52.6273 53.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.3418 52.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 54.0562 52.6469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.0562 53.4719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 54.7707 52.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.7707 51.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.4851 50.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.4851 50.1719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 56.1996 49.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.1996 51.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.1996 52.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.4851 52.6469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.9140 52.6469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 57.6285 52.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.9140 50.9969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 57.6285 51.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.9149 51.4063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 52.6294 50.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.2025 54.3029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 51.9149 53.0685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 51.2025 55.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.4901 56.3891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.7757 55.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.3509 55.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.3509 55.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.6385 54.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.9261 55.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.9261 55.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.6385 56.3891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.2116 54.7288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 45.4972 55.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.4901 55.5517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 8 47 1 0 0 0 0 10 9 1 0 0 0 0 9 45 2 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 54 1 1 0 0 0 11 12 1 0 0 0 0 11 43 1 0 0 0 0 13 12 1 0 0 0 0 13 23 1 0 0 0 0 13 42 1 6 0 0 0 14 13 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 6 0 0 0 14 15 1 0 0 0 0 16 17 1 1 0 0 0 21 16 1 0 0 0 0 17 18 1 0 0 0 0 17 20 2 0 0 0 0 18 19 1 0 0 0 0 22 21 1 0 0 0 0 21 39 1 6 0 0 0 22 24 1 1 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 27 34 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 32 2 0 0 0 0 30 31 1 0 0 0 0 32 37 1 0 0 0 0 33 32 1 0 0 0 0 33 35 1 0 0 0 0 34 33 2 0 0 0 0 35 36 1 0 0 0 0 37 38 1 0 0 0 0 39 40 1 0 0 0 0 44 43 1 0 0 0 0 45 44 1 0 0 0 0 45 46 1 0 0 0 0 46 51 1 0 0 0 0 47 46 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 49 52 1 0 0 0 0 51 50 2 0 0 0 0 52 53 1 0 0 0 0 M END " hypotensive agent; structure f 14 23 2 0 0 2 15 NA 12 0 InChI=1S/C39H53N3O9/c1-9-40(10-2)15-16-42-29-20-25(45-3)11-12-26(29)27-13-14-41-22-24-19-33(37(49-7)34(39(44)50-8)28(24)21-30(41)35(27)42)51-38(43)23-17-31(46-4)36(48-6)32(18-23)47-5/h11-12,17-18,20,24,28,30,33-34,37H,9-10,13-16,19,21-22H2,1-8H3/t24-,28+,30-,33-,34+,37+/m1/s1 CCN(CC)CCN1C2=C(C=CC(OC)=C2)C2=C1[C@H]1C[C@H]3[C@H](C[C@@H](OC(=O)C4=CC(OC)=C(OC)C(OC)=C4)[C@H](OC)[C@H]3C(=O)OC)CN1CC2 34 WFTSRDISOMSAQC-ZNFOTRSXSA-N 5478 5374 1309086-46-1 turoctocog alfa pegol -octocog Turoctocog alfa pegol is a purified recombinant human factor VIII (rFVIII) product with a 40 kDa polyethylene-glycol (PEG) conjugated to the protein. The PEG is attached to the O-linked glycan in the truncated B-domain of rFVIII (turoctocog alfa). The mechanism of action of turoctocog alfa pegolis based on the replacement of the deficient or absent factor VIII in patients with haemophilia A.When turoctocog alfa pegol is activated by thrombin at the site of injury, the B-domain containing the PEG moiety and the a3-region are cleaved off, thus generating activated recombinant factor VIII (rFVIIIa) which is similar in structure to native factor VIIIa. f NA 3612 C38H41N5O9 711.772 2555 7.3 -4.62 110230-98-3 235.66 4 talaporfin -porfin " -INDIGO-08151712112D 52 56 0 0 0 0 0 0 0 0999 V2000 0.8784 -3.0980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5930 -3.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1618 -3.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3077 -3.0980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5930 -4.3348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2498 -2.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2498 -4.2263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0223 -3.5096 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1618 -2.0804 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0791 -2.7930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1659 -4.9430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 -4.2263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7369 -3.0980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0223 -4.3348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8784 -1.6668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3624 -1.5541 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0791 -1.9657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8805 -5.3545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -5.4671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 -5.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4515 -3.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7369 -4.7484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3077 -4.7484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5930 -2.0804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2457 -0.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7978 -1.5541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5951 -4.9430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8805 -6.1797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2560 -6.2862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7876 -5.4671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1661 -3.0980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4515 -4.3348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3077 -1.6668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5124 -1.9616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5042 -5.0535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0223 -2.0804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3077 -0.8416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5124 -2.7868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2270 -1.5541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2148 -5.4671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5042 -4.2283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3253 -2.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3417 -0.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7369 -2.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2148 -6.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7369 -4.9450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3294 -4.2283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7369 -3.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4515 -1.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9294 -6.7039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5559 -5.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1661 -2.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 8 4 1 1 0 0 0 9 6 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 6 0 0 0 9 16 1 0 0 0 0 10 17 2 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 2 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 16 25 1 1 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 18 28 2 0 0 0 0 19 20 2 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 21 31 1 0 0 0 0 21 32 2 0 0 0 0 24 33 1 0 0 0 0 26 34 2 0 0 0 0 30 35 2 0 0 0 0 33 36 1 0 0 0 0 33 37 2 0 0 0 0 34 38 1 0 0 0 0 34 39 1 0 0 0 0 35 40 1 0 0 0 0 35 41 1 0 0 0 0 38 42 1 0 0 0 0 39 43 1 0 0 0 0 39 44 2 0 0 0 0 40 45 1 0 0 0 0 40 46 2 0 0 0 0 41 47 2 0 0 0 0 42 44 1 0 0 0 0 42 48 2 0 0 0 0 44 49 1 0 0 0 0 45 50 1 0 0 0 0 46 47 1 0 0 0 0 46 51 1 0 0 0 0 47 48 1 0 0 0 0 49 52 2 0 0 0 0 M END " effective tumor localizer that brings about the selective degradation of tumor tissue following light exposure; structure given in first source f 18 13 7 0 0 5 12 NA 14 7 InChI=1S/C38H41N5O9/c1-7-20-16(3)24-12-26-18(5)22(9-10-32(45)46)35(42-26)23(11-31(44)41-30(37(49)50)15-33(47)48)36-34(38(51)52)19(6)27(43-36)14-29-21(8-2)17(4)25(40-29)13-28(20)39-24/h7,12-14,18,22,30,39,43H,1,8-11,15H2,2-6H3,(H,41,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)/b24-12-,25-13-,26-12-,27-14-,28-13-,29-14-,35-23-,36-23-/t18-,22-,30-/m0/s1 CCC1=C(C)C2=N\C\1=C/C1=C(C)C(C(O)=O)=C(N1)\C(CC(=O)N[C@@H](CC(O)=O)C(O)=O)=C1/N=C(/C=C3\N/C(=C\2)C(C=C)=C3C)[C@@H](C)[C@@H]1CCC(O)=O 35 VSEIDZLLWQQJGK-WSUYNKMOSA-N 3613 C36H56O14 712.83 3143 1.51 -3.19 752-61-4 214.06 3 digitalin " -INDIGO-08151712112D 55 61 0 0 0 0 0 0 0 0999 V2000 3.9264 -5.5866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9264 -4.7616 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9264 -3.9305 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2140 -5.1771 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3532 -4.7616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9264 -3.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6408 -3.5129 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2140 -3.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -4.7616 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2140 -6.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3532 -3.9305 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6408 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7892 -5.1771 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5016 -6.4238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0676 -3.5169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3225 -2.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9857 -2.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7892 -4.3522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7892 -6.0083 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0768 -4.7616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0850 -1.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2539 -1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0768 -6.4238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3644 -5.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7790 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3644 -6.0083 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3501 -6.4218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0645 -6.0083 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7790 -6.4218 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0645 -5.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7790 -7.2468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4954 -6.0083 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7790 -4.7718 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2017 -6.4320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4954 -5.1833 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7790 -3.9468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2017 -7.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2099 -4.7718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9243 -5.1833 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9243 -6.0083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6367 -4.7718 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6367 -6.4218 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6367 -3.9468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3532 -5.1833 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6367 -7.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3532 -6.0083 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0676 -4.7718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3512 -7.6582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0676 -6.4218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -4.3522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -5.5866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7892 -6.8333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0645 -6.8333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2099 -5.5968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 1 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 9 4 1 0 0 0 0 4 10 1 0 0 0 0 4 51 1 1 0 0 0 11 5 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 1 0 0 0 8 13 1 0 0 0 0 9 13 1 0 0 0 0 14 9 1 0 0 0 0 9 52 1 6 0 0 0 10 15 1 0 0 0 0 11 16 1 1 0 0 0 12 17 1 0 0 0 0 12 18 2 0 0 0 0 14 19 1 1 0 0 0 20 14 1 0 0 0 0 14 21 1 0 0 0 0 20 15 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 20 24 1 0 0 0 0 20 53 1 1 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 23 26 2 0 0 0 0 27 24 1 0 0 0 0 27 25 1 0 0 0 0 27 28 1 1 0 0 0 29 28 1 1 0 0 0 30 29 1 0 0 0 0 29 31 1 0 0 0 0 29 54 1 6 0 0 0 30 32 1 6 0 0 0 30 33 1 0 0 0 0 34 31 1 0 0 0 0 33 35 1 1 0 0 0 33 36 1 0 0 0 0 36 34 1 0 0 0 0 34 37 1 1 0 0 0 35 38 1 0 0 0 0 36 39 1 1 0 0 0 40 39 1 6 0 0 0 40 41 1 0 0 0 0 42 40 1 0 0 0 0 40 55 1 1 0 0 0 43 41 1 0 0 0 0 42 44 1 1 0 0 0 45 42 1 0 0 0 0 43 46 1 6 0 0 0 47 43 1 0 0 0 0 45 47 1 0 0 0 0 45 48 1 6 0 0 0 46 49 1 0 0 0 0 47 50 1 1 0 0 0 M END " f 0 33 3 0 0 1 7 NA 14 7 InChI=1S/C36H56O14/c1-16-30(50-32-28(42)27(41)26(40)23(14-37)49-32)31(45-4)29(43)33(47-16)48-19-7-9-34(2)18(12-19)5-6-21-20(34)8-10-35(3)25(17-11-24(39)46-15-17)22(38)13-36(21,35)44/h11,16,18-23,25-33,37-38,40-44H,5-10,12-15H2,1-4H3/t16-,18-,19+,20+,21-,22+,23-,25+,26-,27+,28-,29-,30+,31-,32+,33+,34+,35-,36+/m1/s1 CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H]([C@@H](O)C[C@]43O)C3=CC(=O)OC3)C2)O[C@H](C)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 33 CKNOLMVLQUPVMU-YMMLYESFSA-N 3614 C49H76O3 713.144 2721 12 -7.53 40516-48-1 35.53 2 tretinoin tocoferil -retin- " -INDIGO-08151712112D 52 54 0 0 0 0 0 0 0 0999 V2000 -0.6223 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6223 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0901 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3347 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0901 -2.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8025 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0492 -1.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3347 -2.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6223 -3.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8025 -3.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5169 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0492 -3.2201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6223 -4.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5169 -2.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2314 -1.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2314 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9458 -2.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9458 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6602 -3.1137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9458 -1.8772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6602 -1.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3747 -2.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3747 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0891 -3.1137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3747 -1.8772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0891 -1.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3747 -2.8025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8036 -2.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8036 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5180 -3.1137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5180 -1.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2325 -2.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2325 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9469 -3.1137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2325 -1.8772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9469 -1.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2325 -2.8025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6635 -2.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6614 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3779 -3.1137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3759 -1.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0923 -2.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3779 -3.9387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0903 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3779 -2.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5059 -1.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8068 -3.1137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6635 -4.3522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0923 -4.3522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8047 -1.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0903 -2.8025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8068 -3.9387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 15 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 23 21 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 23 27 1 0 0 0 0 24 28 2 0 0 0 0 26 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 2 0 0 0 0 33 31 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 33 36 1 0 0 0 0 33 37 1 0 0 0 0 34 38 2 0 0 0 0 36 39 1 0 0 0 0 38 40 1 0 0 0 0 39 41 1 0 0 0 0 40 42 1 0 0 0 0 40 43 2 0 0 0 0 41 44 1 0 0 0 0 42 45 1 0 0 0 0 42 46 1 0 0 0 0 42 47 1 0 0 0 0 43 48 1 0 0 0 0 43 49 1 0 0 0 0 44 50 1 0 0 0 0 44 51 1 0 0 0 0 47 52 1 0 0 0 0 49 52 1 0 0 0 0 M END " a hybrid compound composed of alpha-tocopherol esterified with retinoic acid; RN refers to (2R*(4R*,8R*)-(+-))-isomer t 6 32 11 0 0 1 19 NA 3 0 InChI=1S/C49H76O3/c1-34(2)19-14-20-35(3)21-15-22-36(4)25-17-31-49(13)32-29-43-42(10)46(40(8)41(9)47(43)52-49)51-45(50)33-38(6)24-16-23-37(5)27-28-44-39(7)26-18-30-48(44,11)12/h16,23-24,27-28,33-36H,14-15,17-22,25-26,29-32H2,1-13H3/b24-16+,28-27+,37-23+,38-33+ CC(C)CCCC(C)CCCC(C)CCCC1(C)CCC2=C(C)C(OC(=O)\C=C(/C)\C=C\C=C(/C)\C=C\C3=C(C)CCCC3(C)C)=C(C)C(C)=C2O1 21 RIQIJXOWVAHQES-BUXFCOQUSA-N OFP 3617 C82H84N8O16 1437.614 2816 129497-78-5 173.56 verteporfin 2 -porfin A benzoporphyrin derivative that is used in PHOTOCHEMOTHERAPY to treat wet type MACULAR DEGENERATION. f NA 2 5622 5418 1947415-68-0 imlifidase -ase " Mrv2001 01052113030D 0 0 0 0 0 999 V3000 M V30 BEGIN CTAB M V30 COUNTS 0 0 0 0 0 M V30 BEGIN ATOM M V30 END ATOM M V30 END CTAB M END " Imlifidase is a cysteine protease derived from the immunoglobulin G (IgG)-degrading enzyme of Streptococcus pyogenes that cleaves the heavy chains of all human IgG subclasses but no other immunoglobulins. The cleavage of IgG leads to elimination of Fc-dependent effector functions, including CDC and antibody- dependent cell-mediated cytotoxicity (ADCC). By cleaving all IgG, imlifidase reduces the level of DSA, thus enabling transplantation. f NA 3619 C37H48N6O5S2 720.95 2391 5.09 -5.76 155213-67-5 145.78 2 ritonavir 30 -navir " -INDIGO-08151712112D 50 53 0 0 0 0 0 0 0 0999 V2000 0.3562 -3.7729 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3562 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -4.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -4.1844 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.7729 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0727 -3.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -4.1844 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7851 -2.9479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -4.1844 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0727 -2.9479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -5.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -3.7729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.7729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -5.0524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7790 -5.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9285 -4.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -4.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -5.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -5.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7790 -6.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0625 -4.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6430 -3.7729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9285 -5.0094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9306 -3.7729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -5.0094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0625 -6.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3501 -5.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3574 -4.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9306 -2.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -4.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3501 -6.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0719 -3.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -2.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3400 -3.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7270 -4.2786 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.3287 -3.0400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8845 -1.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1712 -3.0011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4087 -3.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9818 -2.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7157 -1.7626 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.6963 -2.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4107 -2.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6963 -3.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 10 6 1 0 0 0 0 6 11 1 6 0 0 0 12 7 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 10 17 1 1 0 0 0 12 18 1 6 0 0 0 12 19 1 0 0 0 0 14 20 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 22 29 2 0 0 0 0 23 30 1 0 0 0 0 23 31 2 0 0 0 0 26 32 1 0 0 0 0 27 33 2 0 0 0 0 28 34 1 0 0 0 0 30 35 1 0 0 0 0 30 36 1 0 0 0 0 32 37 2 0 0 0 0 33 37 1 0 0 0 0 34 38 1 0 0 0 0 35 39 1 0 0 0 0 38 40 2 0 0 0 0 38 41 1 0 0 0 0 39 42 1 0 0 0 0 39 43 2 0 0 0 0 40 44 1 0 0 0 0 41 45 1 0 0 0 0 42 46 2 0 0 0 0 43 47 1 0 0 0 0 44 45 2 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 M END " Ritonavir is a peptidomimetic inhibitor of the HIV-1 protease. Inhibition of HIV protease renders the enzyme incapable of processing the Gag-Pol polyprotein precursor which leads to production of non-infectious immature HIV particles. Nirmatrelvir plus ritonavir (Paxlovid) has been approved for the treatment and post-exposure prophylaxis of coronavirus disease 2019 (COVID-19). f 18 16 3 0 0 3 18 NA 11 4 InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1 CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1 30 24 NCDNCNXCDXHOMX-XGKFQTDJSA-N OFP 3620 C34H36F3NO13 723.651 2805 3.19 -4.35 56124-62-0 215.22 2 valrubicin 2 -rubicin " -INDIGO-08151712112D 52 56 0 0 0 0 0 0 0 0999 V2000 0.7188 -3.2129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7188 -4.0382 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0041 -2.7993 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4314 -4.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0062 -4.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7085 -3.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4314 -5.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1460 -4.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0062 -5.2852 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4252 -2.7993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7085 -1.5624 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1460 -5.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7188 -5.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1460 -3.2129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8586 -4.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7085 -5.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7085 -4.8716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1399 -3.2129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -1.9740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7085 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1460 -6.5262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8586 -5.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5713 -4.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4232 -5.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7085 -6.5221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8545 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1399 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5713 -5.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5713 -3.2129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2839 -4.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1378 -5.6968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5692 -3.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8545 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5713 -6.5262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2839 -5.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9965 -4.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8525 -5.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2839 -2.7993 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9829 -3.9276 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1576 -3.9276 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9965 -5.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9965 -3.2129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7111 -4.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5672 -5.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8525 -4.4600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7111 -5.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7111 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2818 -5.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9965 -5.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7111 -5.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 -3.6245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 1 0 0 0 2 1 1 6 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 52 1 6 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 10 5 1 0 0 0 0 11 6 1 0 0 0 0 12 7 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 2 0 0 0 0 10 14 1 0 0 0 0 10 17 1 1 0 0 0 10 18 1 6 0 0 0 11 19 1 6 0 0 0 20 11 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 6 0 0 0 13 22 1 0 0 0 0 13 23 2 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 17 26 2 0 0 0 0 19 27 1 0 0 0 0 20 28 1 6 0 0 0 23 29 1 0 0 0 0 24 30 2 0 0 0 0 24 31 1 0 0 0 0 25 32 1 0 0 0 0 27 33 1 0 0 0 0 27 34 2 0 0 0 0 29 35 2 0 0 0 0 29 36 1 0 0 0 0 31 36 1 0 0 0 0 31 37 2 0 0 0 0 32 38 1 0 0 0 0 33 39 1 0 0 0 0 33 40 1 0 0 0 0 33 41 1 0 0 0 0 36 42 2 0 0 0 0 37 43 1 0 0 0 0 37 44 1 0 0 0 0 38 45 1 0 0 0 0 38 46 2 0 0 0 0 42 47 1 0 0 0 0 43 48 1 0 0 0 0 44 47 2 0 0 0 0 45 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 M END " f 12 17 5 0 3 5 12 NA 14 5 InChI=1S/C34H36F3NO13/c1-4-5-9-21(40)49-13-20(39)33(47)11-16-24(19(12-33)51-22-10-17(27(41)14(2)50-22)38-32(46)34(35,36)37)31(45)26-25(29(16)43)28(42)15-7-6-8-18(48-3)23(15)30(26)44/h6-8,14,17,19,22,27,41,43,45,47H,4-5,9-13H2,1-3H3,(H,38,46)/t14-,17-,19-,22-,27+,33-/m0/s1 CCCCC(=O)OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C2=C(C1)C(O)=C1C(=O)C3=CC=CC(OC)=C3C(=O)C1=C2O 31 2 ZOCKGBMQLCSHFP-KQRAQHLDSA-N OFP 3621 C13H16Cl12O8 725.66 2086 8.02 -5.71 78-12-6 117.84 2 petrichloral " -INDIGO-08151712112D 33 32 0 0 0 0 0 0 0 0999 V2000 0.0000 -3.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7147 -3.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7085 -3.7864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7147 -2.9488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4294 -3.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7085 -5.2854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7147 -1.4519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4294 -3.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1441 -3.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4212 -5.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4294 -1.8635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1441 -2.9488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8587 -3.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1441 -4.5994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1359 -5.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4212 -6.5223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1441 -1.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4294 -2.6888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8587 -3.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1441 -2.1236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5734 -3.7741 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2724 -2.6478 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4471 -2.6478 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8423 -5.7093 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5495 -4.5707 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7243 -4.5707 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8587 -1.8635 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5557 -0.7372 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7304 -0.7372 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5755 -2.9488 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2724 -4.0772 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4471 -4.0772 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 18 28 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 M END " f 0 13 0 0 12 0 16 NA 8 4 InChI=1S/C13H16Cl12O8/c14-10(15,16)5(26)30-1-9(2-31-6(27)11(17,18)19,3-32-7(28)12(20,21)22)4-33-8(29)13(23,24)25/h5-8,26-29H,1-4H2 OC(OCC(COC(O)C(Cl)(Cl)Cl)(COC(O)C(Cl)(Cl)Cl)COC(O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl 0 OKACKALPXHBEMA-UHFFFAOYSA-N 3622 C51H77NO17 976.167 3875 376597-09-0 benzamycin -mycin f NA 4122 C10H13FN2O5 260.221 4394 -0.94 -0.47 163252-36-6 99.1 0 clevudine -vudine " -INDIGO-08151712122D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.1618 -0.7374 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3134 -1.4133 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0451 -2.1854 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1449 -1.4133 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6984 -2.6893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6698 -2.5971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6283 -0.7455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3825 -2.1854 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3825 -2.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6698 -3.4225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0974 -2.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3825 -1.3600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0994 -2.5971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3825 -3.8363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8122 -2.1854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0994 -3.4225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3825 -4.6617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8142 -3.8363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 1 6 0 0 0 3 6 1 0 0 0 0 4 7 1 1 0 0 0 8 4 1 0 0 0 0 8 5 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 8 11 1 6 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 13 16 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 16 18 2 0 0 0 0 M END " f 0 6 4 0 1 2 2 NA 7 3 InChI=1S/C10H13FN2O5/c1-4-2-13(10(17)12-8(4)16)9-6(11)7(15)5(3-14)18-9/h2,5-7,9,14-15H,3H2,1H3,(H,12,16,17)/t5-,6+,7-,9-/m0/s1 CC1=CN([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)C(=O)NC1=O 12 GBBJCSTXCAQSSJ-XQXXSGGOSA-N 3839 C6H12N2O4S2 240.29 4130 -4.46 -1.16 56-89-3 126.64 0 cystine " -INDIGO-08151712122D 14 13 0 0 0 0 0 0 0 0999 V2000 6.8749 -10.9205 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1604 -10.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4460 -10.9205 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7315 -10.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0170 -10.9205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7315 -9.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4460 -11.7455 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7328 -10.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0183 -10.5080 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3038 -10.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5894 -10.5080 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.0183 -9.6830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4473 -10.5080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7328 -11.7455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 3 7 1 6 0 0 0 13 8 2 0 0 0 0 8 9 1 0 0 0 0 9 12 1 6 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 8 14 1 0 0 0 0 11 1 1 0 0 0 0 M END " A covalently linked dimeric nonessential amino acid formed by the oxidation of CYSTEINE. Two molecules of cysteine are joined together by a disulfide bridge to form cystine. f 0 4 2 0 0 2 7 NA 6 4 InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1 N[C@@H](CSSC[C@H](N)C(O)=O)C(O)=O 2 LEVWYRKDKASIDU-IMJSIDKUSA-N 5623 C21H23N5O3S 425.51 5419 2.16 -3.38 1206161-97-8 96.67 0 filgotinib -tinib " -INDIGO-07192114522D 30 34 0 0 0 0 0 0 0 0999 V2000 -3.4054 -0.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4054 0.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 0.7310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 -0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -2.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -3.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -2.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -4.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -5.2354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -6.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0734 -6.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7878 -6.0604 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -6.8357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6003 -5.9172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7878 -5.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0734 -4.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 7 11 4 0 0 0 0 10 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 9 15 4 0 0 0 0 15 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 16 21 4 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 23 30 1 0 0 0 0 M END " Filgotinib is an adenosine triphosphate (ATP)-competitive and reversible inhibitor of the JAK family. JAKs are intracellular enzymes which transmit signals arising from cytokine or growth factor-receptor interactions on the cellular membrane. JAK1 is important in mediating inflammatory cytokine signals, JAK2 in mediating myelopoiesis and erythropoiesis and JAK3 plays critical roles in immune homeostasis and lymphopoiesis. Within the signalling pathway, JAKs phosphorylate and activate signal transducers and activators of transcription (STATs) which modulate intracellular activity including gene expression. Filgotinib modulates these signalling pathways by preventing the phosphorylation and activation of STATs. f 12 8 1 0 0 1 5 NA 8 1 InChI=1S/C21H23N5O3S/c27-20(17-8-9-17)23-21-22-19-3-1-2-18(26(19)24-21)16-6-4-15(5-7-16)14-25-10-12-30(28,29)13-11-25/h1-7,17H,8-14H2,(H,23,24,27) C1CC1C(=O)NC2=NN3C(=N2)C=CC=C3C4=CC=C(C=C4)CN5CCS(=O)(=O)CC5 28 RIJLVEAXPNLDTC-UHFFFAOYSA-N 5624 C14H11ClN2O4 306.7 5420 3.87 -3.85 1000025-07-9 99.52 0 vadadustat -dustat " -INDIGO-07192114522D 21 22 0 0 0 0 0 0 0 0999 V2000 -3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.8250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 4 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 1 6 4 0 0 0 0 5 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 10 21 1 0 0 0 0 M END " Vadadustat is an oral hypoxia-inducible factor prolyl hydroxylase (HIF-PH) inhibitor induces endogenous erythropoietin synthesis and enhances iron mobilization. f 11 1 2 0 1 2 4 NA 6 3 InChI=1S/C14H11ClN2O4/c15-10-3-1-2-8(4-10)9-5-11(18)13(16-6-9)14(21)17-7-12(19)20/h1-6,18H,7H2,(H,17,21)(H,19,20) C1=CC(=CC(=C1)Cl)C2=CC(=C(N=C2)C(=O)NCC(=O)O)O 14 JGRXMPYUTJLTKT-UHFFFAOYSA-N 5628 C29H28N6O2 492.583 5424 3.4 -4.69 1100598-32-0 94.71 0 tepotinib -tinib " -INDIGO-07192114522D 37 41 0 0 0 0 0 0 0 0999 V2000 7.8592 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -11.1375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -11.1375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -14.8500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -14.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -15.2625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -17.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -15.6750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 10 15 4 0 0 0 0 13 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 16 21 4 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 23 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 30 35 4 0 0 0 0 34 36 1 0 0 0 0 36 37 3 0 0 0 0 M END " Tepotinib is a MET (mesenchymal-epithelial transition factor) tyrosine kinase inhibitor being developed for the treatment of solid tumours. It selectively binds to MET and inhibits MET phosphorylation disrupting the oncogenic MET receptor signalling caused by MET gene alterations, including both MET exon 14 (METex14) skipping alterations and MET protein overexpression. This results in cell death in tumour cells overexpressing MET protein or expressing constitutively activated MET protein. f 16 8 4 1 0 2 7 NA 8 0 InChI=1S/C29H28N6O2/c1-34-12-10-21(11-13-34)20-37-26-17-31-29(32-18-26)25-7-3-5-23(15-25)19-35-28(36)9-8-27(33-35)24-6-2-4-22(14-24)16-30/h2-9,14-15,17-18,21H,10-13,19-20H2,1H3 CN1CCC(CC1)COC2=CN=C(N=C2)C3=CC=CC(=C3)CN4C(=O)C=CC(=N4)C5=CC=CC(=C5)C#N 34 AHYMHWXQRWRBKT-UHFFFAOYSA-N ONP 3624 C40H80NO8P 734.053 730 4 -7.52 63-89-8 111.19 1 colfosceril palmitate " -INDIGO-08151712112D 50 49 0 0 0 0 0 0 0 0999 V2000 0.3564 -1.9747 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0713 -1.5629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -3.1361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -3.5499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5011 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -2.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -3.1361 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.7903 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7903 -3.5499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6616 -2.4212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4872 -2.4212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5052 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7903 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9309 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5052 -3.1361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2201 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6458 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2201 -3.5499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9350 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3607 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9350 -3.1361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6499 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0756 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6499 -3.5499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9350 -2.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6499 -2.7244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3648 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7905 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0797 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5054 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7946 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2203 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5095 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9352 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2244 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6501 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9394 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3650 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6543 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0820 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3691 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7969 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0840 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5118 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7989 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5139 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 16 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 25 30 1 0 0 0 0 26 31 1 0 0 0 0 27 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 39 41 1 0 0 0 0 40 42 1 0 0 0 0 41 43 1 0 0 0 0 42 44 1 0 0 0 0 43 45 1 0 0 0 0 44 46 1 0 0 0 0 45 47 1 0 0 0 0 46 48 1 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 M CHG 2 15 -1 25 1 M END " used in the treatment of unilateral pulmonary interstitial emphysema; component of Exosurf f 0 38 2 0 0 2 40 NA 9 0 InChI=1S/C40H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3/t38-/m1/s1 CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC 7 KILNVBDSWZSGLL-KXQOOQHDSA-N OFM 3639 C37H49N7O9S 767.9 2088 1.74 -5.47 5534-95-2 250.91 3 pentagastrin 1 " -INDIGO-08151712112D 54 56 0 0 0 0 0 0 0 0999 V2000 0.7386 1.2075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0241 1.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1193 1.2075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2627 1.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4061 1.2075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4061 2.8575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7386 0.3825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4531 1.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1675 1.2075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8820 1.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5965 1.2075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5965 0.3825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3109 1.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0254 1.2075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7399 0.7950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4379 1.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6129 0.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4048 1.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6904 0.3825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4048 -0.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1585 0.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7105 -0.3075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2980 -1.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4911 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9390 -1.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1940 -2.2482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0009 -2.4197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5530 -1.8066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6904 1.2075 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4048 2.4450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5482 1.2075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5482 2.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8338 2.4450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8338 1.6200 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9772 2.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2627 2.4450 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5482 0.3825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6916 1.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9772 0.3825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6916 -0.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6916 -0.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4061 0.3825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9772 1.2075 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6916 2.4450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1206 2.4450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8351 1.2075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5495 1.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2640 1.2075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9785 1.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9785 2.4450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2640 2.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5495 2.4450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1206 1.6200 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8351 2.8575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 18 3 1 0 0 0 0 31 4 1 0 0 0 0 38 5 1 0 0 0 0 45 6 1 0 0 0 0 1 7 2 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 29 2 1 1 0 0 0 29 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 20 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 29 18 1 0 0 0 0 18 30 2 0 0 0 0 35 36 1 0 0 0 0 36 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 3 1 6 0 0 0 34 31 1 0 0 0 0 31 37 2 0 0 0 0 43 4 1 1 0 0 0 43 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 2 0 0 0 0 43 38 1 0 0 0 0 38 44 2 0 0 0 0 53 5 1 1 0 0 0 53 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 47 52 1 0 0 0 0 53 45 1 0 0 0 0 45 54 2 0 0 0 0 M END " A synthetic pentapeptide that has effects like gastrin when given parenterally. It stimulates the secretion of gastric acid, pepsin, and intrinsic factor, and has been used as a diagnostic aid. f 14 16 7 0 0 7 22 NA 16 8 InChI=1S/C37H49N7O9S/c1-37(2,3)53-36(52)39-16-14-30(45)41-28(19-23-21-40-25-13-9-8-12-24(23)25)34(50)42-26(15-17-54-4)33(49)44-29(20-31(46)47)35(51)43-27(32(38)48)18-22-10-6-5-7-11-22/h5-13,21,26-29,40H,14-20H2,1-4H3,(H2,38,48)(H,39,52)(H,41,45)(H,42,50)(H,43,51)(H,44,49)(H,46,47)/t26-,27-,28-,29-/m0/s1 CSCC[C@H](NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O 29 1 NEYNJQRKHLUJRU-DZUOILHNSA-N OFM 3625 C24H36N2O18S3 736.73 1308 -5.39 -1.75 554-18-7 369.24 3 glucosulfone " -INDIGO-08151712112D 47 48 0 0 0 0 0 0 0 0999 V2000 -5.6247 -3.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3391 -3.1454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3391 -2.3204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6247 -1.9079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9102 -2.3204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9102 -3.1454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1957 -3.5579 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4813 -3.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7668 -3.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0523 -3.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0523 -4.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7668 -5.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4813 -4.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6082 -4.2724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7832 -2.8435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0536 -1.9079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3378 -5.2079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0536 -1.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6234 -4.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7681 -0.6704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7681 0.1546 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4826 -1.0829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0536 0.5671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4826 0.5671 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4826 1.3921 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7681 1.8046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1970 1.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1970 2.6296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1970 0.1546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3391 -0.6704 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6234 -3.9704 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0911 -5.2079 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0911 -6.0329 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8056 -4.7954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6234 -6.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8056 -6.4454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5200 -6.0329 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8056 -7.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5200 -5.2079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2345 -6.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9490 -6.0329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6247 -0.2579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7516 0.0440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9266 -1.3849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2016 -3.9704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4484 -3.9704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6234 -3.1454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 7 14 2 0 0 0 0 7 15 2 0 0 0 0 3 16 1 0 0 0 0 11 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 6 0 0 0 21 23 1 6 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 1 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 24 29 1 6 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 6 0 0 0 33 35 1 6 0 0 0 33 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 1 0 0 0 37 39 1 6 0 0 0 37 40 1 0 0 0 0 40 41 1 0 0 0 0 42 30 1 0 0 0 0 30 43 2 0 0 0 0 30 44 2 0 0 0 0 45 31 1 0 0 0 0 31 46 2 0 0 0 0 31 47 2 0 0 0 0 M END " f 12 12 0 0 0 0 18 NA 20 14 InChI=1S/C24H36N2O18S3/c27-9-15(29)17(31)19(33)21(35)23(46(39,40)41)25-11-1-5-13(6-2-11)45(37,38)14-7-3-12(4-8-14)26-24(47(42,43)44)22(36)20(34)18(32)16(30)10-28/h1-8,15-36H,9-10H2,(H,39,40,41)(H,42,43,44)/t15-,16-,17-,18-,19+,20+,21-,22-,23?,24?/m1/s1 OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(NC([C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)S(O)(=O)=O)C=C1)S(O)(=O)=O 18 SQQCWHCJRWYRLB-AGNGBHFPSA-N 3626 C33H38GdN3Na3O14P 957.87 3258 201688-00-8 gadofosveset gado- a low molecular weight molecule chelated to Gadolinium, that strongly binds to plasma proteins; Vasovist is an injectable for imaging the vascular system by magnetic resonance angiography f NA 3627 C33H42O19 742.68 2778 -2.49 -2.72 7085-55-4 293.21 3 troxerutin 2 " -INDIGO-08151712112D 52 56 0 0 0 0 0 0 0 0999 V2000 0.7124 -4.8682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -4.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -6.2542 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0041 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -4.8703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4249 -6.6657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -6.6657 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7165 -3.2080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -3.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -5.6953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -7.4907 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7165 -6.2521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -7.4907 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1414 -4.8703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -7.9022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -7.9042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7165 -7.9042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1414 -3.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1414 -3.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1414 -5.6953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8538 -4.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8538 -7.4907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -8.7293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8538 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1414 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5683 -7.9022 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5683 -3.2121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8558 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5662 -8.7272 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2807 -7.4907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2827 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5703 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 -9.1407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2807 -9.1407 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9952 -7.9022 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9972 -3.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2848 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2807 -9.9658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9972 -8.7272 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7096 -7.4907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7117 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9993 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7096 -9.1407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 1 1 6 0 0 0 3 6 1 0 0 0 0 7 3 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 12 6 1 0 0 0 0 7 13 1 1 0 0 0 14 7 1 0 0 0 0 8 15 1 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 11 15 1 0 0 0 0 11 18 2 0 0 0 0 12 19 1 6 0 0 0 20 12 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 6 0 0 0 15 22 2 0 0 0 0 16 23 1 0 0 0 0 17 24 2 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 20 28 1 1 0 0 0 22 29 1 0 0 0 0 23 30 1 0 0 0 0 23 31 2 0 0 0 0 24 31 1 0 0 0 0 26 29 2 0 0 0 0 29 33 1 0 0 0 0 30 34 1 0 0 0 0 31 35 1 0 0 0 0 32 27 1 6 0 0 0 36 32 1 0 0 0 0 32 37 1 0 0 0 0 33 38 1 0 0 0 0 34 39 1 0 0 0 0 35 40 1 0 0 0 0 36 41 1 1 0 0 0 42 36 1 0 0 0 0 43 37 1 0 0 0 0 38 44 1 0 0 0 0 39 45 1 0 0 0 0 40 46 1 0 0 0 0 42 47 1 1 0 0 0 48 42 1 0 0 0 0 43 48 1 0 0 0 0 43 49 1 1 0 0 0 44 50 1 0 0 0 0 46 51 1 0 0 0 0 48 52 1 6 0 0 0 M END " used in treatment of venous disorders; structure; venoruton & oxerutin is a mixture of hydroxyethyl rutinosides f 12 18 3 0 0 1 15 NA 19 10 InChI=1S/C33H42O19/c1-14-23(38)26(41)28(43)32(49-14)48-13-21-24(39)27(42)29(44)33(51-21)52-31-25(40)22-17(37)11-16(45-7-4-34)12-20(22)50-30(31)15-2-3-18(46-8-5-35)19(10-15)47-9-6-36/h2-3,10-12,14,21,23-24,26-29,32-39,41-44H,4-9,13H2,1H3/t14-,21+,23-,24+,26+,27-,28+,29+,32+,33-/m0/s1 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(OCCO)=CC(O)=C4C3=O)C3=CC(OCCO)=C(OCCO)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 26 2 IYVFNTXFRYQLRP-VVSTWUKXSA-N 3628 C27H49N7O17 743.721 2482 -5.75 -1.29 128-45-0 410.58 3 Streptomycin B -mycin " -INDIGO-08151712112D 54 57 0 0 0 0 0 0 0 0999 V2000 -0.0655 -6.8580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7861 -6.4587 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0655 -7.6830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5200 -5.6870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6173 -6.4587 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7800 -8.0944 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6489 -8.0944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1945 -5.2735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1730 -5.1813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3317 -6.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4043 -7.2551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8568 -5.6870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8568 -7.4700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7800 -8.9195 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6489 -8.9195 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1945 -4.4485 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0462 -6.4587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6408 -5.4311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5712 -7.8836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4944 -9.3329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0655 -9.3329 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3634 -9.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9089 -4.0370 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5200 -4.0349 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0655 -10.8294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0779 -8.9195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6214 -4.4485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9069 -3.2099 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2344 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5200 -3.2120 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7800 -11.2429 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3358 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6214 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1945 -2.7985 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2344 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7800 -12.0679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4944 -10.8294 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3358 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0441 -4.4628 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1945 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4944 -12.4795 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4944 -10.0044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2089 -11.2429 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9069 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4944 -13.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2089 -12.0679 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9233 -10.8294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9069 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6214 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2150 -13.7057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9315 -12.4671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6489 -7.2694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7800 -10.4180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5200 -4.8620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 6 0 0 0 2 1 1 6 0 0 0 2 4 1 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 52 1 1 0 0 0 4 8 1 1 0 0 0 4 9 1 0 0 0 0 5 10 1 1 0 0 0 5 11 1 6 0 0 0 12 5 1 0 0 0 0 6 13 1 6 0 0 0 14 6 1 0 0 0 0 15 7 1 0 0 0 0 16 8 1 1 0 0 0 12 9 1 0 0 0 0 10 17 2 0 0 0 0 12 18 1 6 0 0 0 13 19 1 0 0 0 0 14 20 1 1 0 0 0 21 14 1 0 0 0 0 21 15 1 0 0 0 0 15 22 1 1 0 0 0 16 23 1 0 0 0 0 24 16 1 0 0 0 0 16 54 1 6 0 0 0 21 25 1 6 0 0 0 22 26 1 0 0 0 0 23 27 1 6 0 0 0 28 23 1 0 0 0 0 24 29 1 6 0 0 0 30 24 1 0 0 0 0 31 25 1 1 0 0 0 27 32 1 0 0 0 0 28 33 1 1 0 0 0 34 28 1 0 0 0 0 30 34 1 0 0 0 0 30 35 1 1 0 0 0 31 36 1 0 0 0 0 31 37 1 0 0 0 0 31 53 1 6 0 0 0 32 38 2 0 0 0 0 32 39 1 0 0 0 0 34 40 1 6 0 0 0 41 36 1 0 0 0 0 37 42 1 6 0 0 0 37 43 1 0 0 0 0 40 44 1 0 0 0 0 41 45 1 1 0 0 0 46 41 1 0 0 0 0 43 46 1 0 0 0 0 43 47 1 6 0 0 0 44 48 2 0 0 0 0 44 49 1 0 0 0 0 45 50 1 0 0 0 0 46 51 1 1 0 0 0 M END " f 0 24 3 0 0 3 12 NA 24 17 InChI=1S/C27H49N7O17/c1-6-27(45,5-37)21(24(46-6)50-20-10(34-26(30)31)13(39)9(33-25(28)29)14(40)17(20)43)51-22-11(32-2)15(41)19(8(4-36)48-22)49-23-18(44)16(42)12(38)7(3-35)47-23/h5-24,32,35-36,38-45H,3-4H2,1-2H3,(H4,28,29,33)(H4,30,31,34)/t6-,7-,8-,9+,10-,11-,12+,13+,14-,15-,16-,17+,18-,19-,20+,21-,22-,23+,24-,27+/m0/s1 CN[C@H]1[C@H](O)[C@@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]2NC(N)=N)O[C@@H](C)[C@]1(O)C=O 21 HQXKELRFXWJXNP-ABOIPUQESA-N 4123 C11H17Cl3N2O2S 347.68 4395 5.36 -5.21 5588-20-5 49.41 1 clodantoin " -INDIGO-08151712122D 19 19 0 0 0 0 0 0 0 0999 V2000 0.2435 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9575 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2435 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4706 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6715 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9575 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7386 -3.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1253 -1.8802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3856 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2660 -3.8320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5692 -3.1569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8066 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0996 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2751 -3.5804 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5901 -2.1298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2751 -4.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5529 -4.8039 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6884 -5.1189 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.0996 -4.4049 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 M END " f 0 9 2 0 3 2 7 NA 4 1 InChI=1S/C11H17Cl3N2O2S/c1-3-5-6-7(4-2)8-9(17)16(10(18)15-8)19-11(12,13)14/h7-8H,3-6H2,1-2H3,(H,15,18) CCCCC(CC)C1NC(=O)N(SC(Cl)(Cl)Cl)C1=O 7 VOGJJBHRUDVEFM-UHFFFAOYSA-N 3629 C38H69NO13 747.964 668 2.39 -3.54 81103-11-9 182.91 2 clarithromycin 89 -mycin " -INDIGO-08151712112D 54 56 0 0 0 0 0 0 0 0999 V2000 1.4812 -5.6549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2762 -4.9716 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1953 -5.2437 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2762 -3.8361 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6977 -5.5403 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9072 -5.6549 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1953 -4.4192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9964 -4.2350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6874 -3.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6977 -3.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3851 -5.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6977 -6.6779 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9072 -6.4794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6233 -5.2437 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9072 -4.0079 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7104 -3.8238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6977 -2.1298 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0246 -7.0768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6736 -7.2466 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3373 -5.6549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6233 -4.4192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9072 -3.1834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0164 -1.7165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6736 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0246 -7.9013 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6736 -8.0711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6474 -6.6779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0514 -5.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3373 -6.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6736 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6474 -2.1298 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6895 -8.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7365 -8.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3614 -7.0891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6474 -5.5403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3614 -1.7165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6474 -3.2653 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6895 -9.1371 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7386 -9.1371 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6233 -4.9716 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9334 -3.6785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6233 -3.8361 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3974 -9.5626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4035 -8.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0246 -9.5504 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4506 -9.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3373 -5.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3373 -3.4228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6233 -3.0116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3974 -10.3871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0246 -10.3749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0514 -4.9716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7365 -7.4880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4812 -4.8324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 6 0 0 0 2 1 1 6 0 0 0 2 4 1 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 54 1 1 0 0 0 4 8 1 1 0 0 0 4 9 1 6 0 0 0 4 10 1 0 0 0 0 5 11 1 6 0 0 0 12 5 1 0 0 0 0 6 13 1 1 0 0 0 14 6 1 0 0 0 0 15 7 1 0 0 0 0 8 16 1 0 0 0 0 17 10 1 0 0 0 0 12 18 1 6 0 0 0 19 12 1 0 0 0 0 14 20 1 6 0 0 0 14 21 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 6 0 0 0 17 23 1 6 0 0 0 17 24 1 0 0 0 0 25 18 1 6 0 0 0 19 26 1 1 0 0 0 19 27 1 0 0 0 0 20 28 1 0 0 0 0 20 29 1 0 0 0 0 24 30 2 0 0 0 0 31 24 1 0 0 0 0 25 32 1 0 0 0 0 25 33 1 0 0 0 0 25 53 1 1 0 0 0 27 34 2 0 0 0 0 27 35 1 0 0 0 0 31 36 1 1 0 0 0 31 37 1 0 0 0 0 38 32 1 0 0 0 0 39 33 1 0 0 0 0 40 35 1 0 0 0 0 37 41 1 1 0 0 0 37 42 1 0 0 0 0 38 43 1 6 0 0 0 38 44 1 1 0 0 0 45 38 1 0 0 0 0 45 39 1 0 0 0 0 39 46 1 1 0 0 0 42 40 1 0 0 0 0 40 47 1 6 0 0 0 42 48 1 6 0 0 0 42 49 1 1 0 0 0 43 50 1 0 0 0 0 45 51 1 6 0 0 0 47 52 1 0 0 0 0 M END " A semisynthetic macrolide antibiotic derived from ERYTHROMYCIN that is active against a variety of microorganisms. It can inhibit PROTEIN SYNTHESIS in BACTERIA by reversibly binding to the 50S ribosomal subunits. This inhibits the translocation of aminoacyl transfer-RNA and prevents peptide chain elongation. f 0 36 2 0 0 2 8 NA 14 4 InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC 15 69 AGOYDEPGAOXOCK-KCBOHYOISA-N OFP 3640 C38H42N8O6S2 770.92 378 3.16 -5.16 2667-89-2 196.82 2 bisbentiamine " -INDIGO-08151712112D 54 57 0 0 0 0 0 0 0 0999 V2000 2.6040 -5.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6040 -4.4730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3184 -5.7094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8895 -4.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3184 -4.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3184 -6.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0328 -5.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0645 -4.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6040 -3.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0328 -4.4730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6040 -6.9479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0328 -6.9479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7473 -5.7094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3501 -3.6480 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -4.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7473 -6.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3644 -4.0594 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -5.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4617 -6.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0809 -3.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -5.7217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9059 -3.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3644 -3.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -5.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6183 -3.2345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6183 -4.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3644 -2.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -4.4853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -5.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6183 -2.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3327 -3.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3501 -1.9980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -5.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -6.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3266 -1.9857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0390 -3.2222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0645 -2.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -5.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -6.9602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3266 -1.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0410 -2.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0645 -3.2345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7769 -1.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -6.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6040 -0.7615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0410 -0.7472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7555 -1.9857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7769 -1.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4934 -2.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7555 -1.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4934 -0.7595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2079 -1.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4617 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2079 -1.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 12 16 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 24 28 2 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 25 31 1 0 0 0 0 27 32 1 0 0 0 0 29 33 2 0 0 0 0 29 34 1 0 0 0 0 30 35 1 0 0 0 0 31 36 2 0 0 0 0 32 37 1 0 0 0 0 33 38 1 0 0 0 0 34 39 2 0 0 0 0 35 40 1 0 0 0 0 35 41 2 0 0 0 0 37 42 2 0 0 0 0 37 43 1 0 0 0 0 38 44 2 0 0 0 0 39 44 1 0 0 0 0 40 45 1 0 0 0 0 40 46 2 0 0 0 0 41 47 1 0 0 0 0 43 48 2 0 0 0 0 43 49 1 0 0 0 0 46 50 1 0 0 0 0 47 50 2 0 0 0 0 48 51 1 0 0 0 0 49 52 2 0 0 0 0 50 53 1 0 0 0 0 51 54 2 0 0 0 0 52 54 1 0 0 0 0 M END " f 20 10 8 0 0 4 19 NA 14 2 InChI=1S/C38H42N8O6S2/c1-25(45(23-47)21-31-19-41-27(3)43-35(31)39)33(15-17-51-37(49)29-11-7-5-8-12-29)53-54-34(16-18-52-38(50)30-13-9-6-10-14-30)26(2)46(24-48)22-32-20-42-28(4)44-36(32)40/h5-14,19-20,23-24H,15-18,21-22H2,1-4H3,(H2,39,41,43)(H2,40,42,44)/b33-25+,34-26+ C\C(N(CC1=CN=C(C)N=C1N)C=O)=C(\CCOC(=O)C1=CC=CC=C1)SS\C(CCOC(=O)C1=CC=CC=C1)=C(/C)N(CC1=CN=C(C)N=C1N)C=O 34 IWXAZSAGYJHXPX-BCEWYCLDSA-N 3630 C38H72N2O12 748.996 276 2.64 -3.16 83905-01-5 180.08 2 azithromycin 298 -mycin " -INDIGO-08151712112D 55 57 0 0 0 0 0 0 0 0999 V2000 2.1850 -7.2651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4710 -6.8539 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8991 -6.8539 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4710 -5.7204 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4869 -7.4185 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6131 -7.2651 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8991 -6.0293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1850 -5.3092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4869 -5.1557 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4869 -8.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2271 -7.8318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4910 -6.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6131 -8.0896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3271 -6.8539 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6131 -5.6161 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4890 -3.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4910 -5.7204 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4710 -7.4185 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0412 -7.2651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3271 -6.0293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6131 -4.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2251 -2.7968 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2537 -6.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4710 -5.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4710 -8.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4510 -6.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7552 -6.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0412 -8.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9391 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2251 -1.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4710 -4.3312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4510 -5.7204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3349 -7.5597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6552 -2.7968 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9391 -1.5610 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3349 -5.0187 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1630 -8.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4397 -7.3060 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6552 -3.6213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3692 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6552 -1.9723 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9391 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3349 -4.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4397 -5.2682 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9573 -7.9464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9307 -6.2871 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3692 -4.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3692 -1.5610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0489 -3.7809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1537 -4.8570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3108 -4.4540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7552 -6.2871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2251 -3.6213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1850 -6.4406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4910 -6.5163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 6 0 0 0 2 1 1 1 0 0 0 4 2 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 54 1 1 0 0 0 4 8 1 6 0 0 0 9 4 1 0 0 0 0 5 10 1 1 0 0 0 5 11 1 6 0 0 0 5 12 1 0 0 0 0 6 13 1 1 0 0 0 14 6 1 0 0 0 0 15 7 1 0 0 0 0 9 16 1 1 0 0 0 17 9 1 0 0 0 0 18 12 1 0 0 0 0 14 19 1 6 0 0 0 14 20 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 6 0 0 0 22 16 1 1 0 0 0 17 23 1 1 0 0 0 17 24 1 0 0 0 0 17 55 1 6 0 0 0 18 25 1 1 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 19 28 1 0 0 0 0 22 29 1 0 0 0 0 22 30 1 0 0 0 0 22 53 1 6 0 0 0 24 31 2 0 0 0 0 24 32 1 0 0 0 0 26 33 1 0 0 0 0 34 29 1 0 0 0 0 35 30 1 0 0 0 0 36 32 1 0 0 0 0 33 37 1 0 0 0 0 38 33 1 0 0 0 0 34 39 1 1 0 0 0 34 40 1 6 0 0 0 41 34 1 0 0 0 0 41 35 1 0 0 0 0 35 42 1 6 0 0 0 36 43 1 1 0 0 0 44 36 1 0 0 0 0 38 45 1 6 0 0 0 46 38 1 0 0 0 0 39 47 1 0 0 0 0 41 48 1 1 0 0 0 43 49 1 0 0 0 0 44 46 1 0 0 0 0 44 50 1 1 0 0 0 44 51 1 6 0 0 0 46 52 1 1 0 0 0 M END " A semi-synthetic macrolide antibiotic structurally related to ERYTHROMYCIN. It has been used in the treatment of Mycobacterium avium intracellulare infections, toxoplasmosis, and cryptosporidiosis. Some evidence of in vitro activity against SARS-CoV-2 in infected Vero E6 and Caco-2 cells has been reported but clinical importance it is unclear. Only limited information available regarding the frequency and microbiology of bacterial pulmonary coinfections or superinfections in pacients with COVID-19. f 0 37 1 0 0 1 7 NA 14 5 InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22+,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O 14 236 MQTOSJVFKKJCRP-BICOPXKESA-N OFP 3631 C37H66FNO13 751.927 1221 1.42 -3.33 82664-20-8 193.91 2 flurithromycin -mycin " -INDIGO-08151712112D 54 56 0 0 0 0 0 0 0 0999 V2000 0.0818 -7.0768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6383 -6.6778 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0818 -7.9013 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6383 -5.5403 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6122 -7.2466 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6301 -8.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7959 -8.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3257 -5.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3355 -4.9715 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6122 -8.0711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5881 -6.6778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6322 -9.1370 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7959 -9.1370 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4178 -5.5874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3355 -3.8361 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3021 -7.0890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5881 -5.5403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3380 -9.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3462 -8.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0818 -9.5503 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5099 -9.5482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1318 -5.1761 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0495 -3.4228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0495 -4.2473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6383 -3.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5619 -4.9715 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3380 -10.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0818 -10.3748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8438 -5.5874 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1318 -4.3516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6383 -2.1298 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2759 -5.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5619 -3.8361 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8438 -6.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5599 -5.1761 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8438 -3.9384 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0757 -1.7165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0757 -2.5410 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6122 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9900 -4.9715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2759 -3.4228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5619 -3.0116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5881 -3.2653 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2739 -5.5874 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5599 -4.3516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8438 -3.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6122 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5881 -2.1298 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8740 -3.6785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9879 -5.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2739 -6.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3021 -1.7165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7959 -7.4880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4178 -4.7629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 6 0 0 0 2 1 1 6 0 0 0 4 2 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 53 1 1 0 0 0 4 8 1 6 0 0 0 9 4 1 0 0 0 0 5 10 1 1 0 0 0 5 11 1 0 0 0 0 12 6 1 0 0 0 0 13 7 1 0 0 0 0 9 14 1 6 0 0 0 15 9 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 6 0 0 0 12 19 1 1 0 0 0 20 12 1 0 0 0 0 20 13 1 0 0 0 0 13 21 1 1 0 0 0 22 14 1 6 0 0 0 15 23 1 6 0 0 0 15 24 1 1 0 0 0 15 25 1 0 0 0 0 26 17 1 0 0 0 0 18 27 1 0 0 0 0 20 28 1 6 0 0 0 29 22 1 0 0 0 0 22 30 1 0 0 0 0 22 54 1 1 0 0 0 31 25 1 0 0 0 0 26 32 1 6 0 0 0 26 33 1 0 0 0 0 29 34 1 1 0 0 0 29 35 1 0 0 0 0 36 30 1 0 0 0 0 31 37 1 6 0 0 0 31 38 1 1 0 0 0 31 39 1 0 0 0 0 32 40 1 0 0 0 0 33 41 1 6 0 0 0 33 42 1 1 0 0 0 33 43 1 0 0 0 0 35 44 1 6 0 0 0 35 45 1 0 0 0 0 36 45 1 0 0 0 0 36 46 1 6 0 0 0 39 47 2 0 0 0 0 48 39 1 0 0 0 0 43 48 1 0 0 0 0 43 49 1 1 0 0 0 44 50 1 0 0 0 0 44 51 1 0 0 0 0 48 52 1 1 0 0 0 M END " fluorine derivative of erythromycin f 0 35 2 0 1 2 7 NA 14 5 InChI=1S/C37H66FNO13/c1-14-24-37(10,46)29(42)21(5)28(41)34(7,38)17-35(8,45)31(52-33-26(40)23(39(11)12)15-18(2)48-33)19(3)27(20(4)32(44)50-24)51-25-16-36(9,47-13)30(43)22(6)49-25/h18-27,29-31,33,40,42-43,45-46H,14-17H2,1-13H3/t18-,19+,20-,21+,22+,23+,24-,25+,26-,27+,29-,30+,31-,33+,34+,35-,36-,37-/m1/s1 CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@](C)(F)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O 15 XOEUHCONYHZURQ-HNUBZJOYSA-N 3646 C17H22I3N3O8 777.089 1463 -2.31 -3.12 78649-41-9 179.66 3 iomeprol io- " -INDIGO-08151712112D 31 31 0 0 0 0 0 0 0 0999 V2000 0.0000 -4.0395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -4.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -4.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -4.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -5.2768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7128 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7169 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -4.4513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4278 -3.2140 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.7128 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4319 -3.2140 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.7169 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4278 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4319 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1427 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4278 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7374 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -2.1468 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4319 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8576 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8617 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5725 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5766 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2874 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5725 -2.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2915 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5766 -2.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0043 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0064 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 11 14 1 0 0 0 0 11 15 2 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 17 22 1 0 0 0 0 20 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 28 31 1 0 0 0 0 M END " f 6 8 3 0 3 3 10 NA 11 7 InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31) CN(C(=O)CO)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I 12 NJKDOADNQSYQEV-UHFFFAOYSA-N 3632 C50H40O7 752.863 330 11.58 -7.32 13157-90-9 72.45 2 benzquercin " -INDIGO-08151712112D 57 64 0 0 0 0 0 0 0 0999 V2000 -1.7851 -8.1722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -8.5837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -7.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -9.4086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -6.9316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -6.9316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -9.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -9.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -6.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -7.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -6.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -10.6472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -10.6472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -5.6828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -5.6828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -8.1722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3541 -6.9316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2119 -5.6869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -11.0586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3541 -6.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -7.3431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9264 -6.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -6.9316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6409 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -6.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -7.3431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6409 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3532 -6.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -8.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -6.9316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3532 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0698 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -8.5816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9264 -7.3431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0698 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2119 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9264 -8.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9264 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3541 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6409 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3541 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6409 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3573 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3573 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0698 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0698 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 15 1 0 0 0 0 11 18 1 0 0 0 0 12 19 2 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 26 31 1 0 0 0 0 27 32 2 0 0 0 0 28 33 2 0 0 0 0 28 34 1 0 0 0 0 29 35 1 0 0 0 0 30 36 2 0 0 0 0 31 37 1 0 0 0 0 31 38 2 0 0 0 0 32 38 1 0 0 0 0 33 39 1 0 0 0 0 34 40 2 0 0 0 0 35 41 2 0 0 0 0 36 41 1 0 0 0 0 37 42 1 0 0 0 0 38 43 1 0 0 0 0 39 44 2 0 0 0 0 40 44 1 0 0 0 0 42 45 1 0 0 0 0 43 46 1 0 0 0 0 45 47 2 0 0 0 0 45 48 1 0 0 0 0 46 49 1 0 0 0 0 47 50 1 0 0 0 0 48 51 2 0 0 0 0 49 52 2 0 0 0 0 49 53 1 0 0 0 0 50 54 2 0 0 0 0 51 54 1 0 0 0 0 52 55 1 0 0 0 0 53 56 2 0 0 0 0 55 57 2 0 0 0 0 56 57 1 0 0 0 0 M END " f 42 5 3 0 0 1 16 NA 7 0 InChI=1S/C50H40O7/c51-48-47-45(55-34-39-22-12-4-13-23-39)29-42(52-31-36-16-6-1-7-17-36)30-46(47)57-49(50(48)56-35-40-24-14-5-15-25-40)41-26-27-43(53-32-37-18-8-2-9-19-37)44(28-41)54-33-38-20-10-3-11-21-38/h1-30H,31-35H2 O=C1C(OCC2=CC=CC=C2)=C(OC2=CC(OCC3=CC=CC=C3)=CC(OCC3=CC=CC=C3)=C12)C1=CC(OCC2=CC=CC=C2)=C(OCC2=CC=CC=C2)C=C1 48 CSQNIJRRXIHHAY-UHFFFAOYSA-N 3633 C43H55N5O7 753.941 2826 3.42000007629395 -4.03 53643-48-4 164.82 2 vindesine vin- " -INDIGO-08151712112D 58 66 0 0 0 0 0 0 0 0999 V2000 3.9202 -4.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6347 -4.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2058 -4.2109 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4913 -3.7954 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2058 -5.0421 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9182 -3.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7790 -4.2109 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4913 -2.9642 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9202 -5.4535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4913 -5.4576 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9182 -2.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3541 -4.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7790 -5.0421 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0665 -3.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0665 -2.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2058 -2.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4913 -6.2826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2058 -5.8691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3541 -5.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -3.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0665 -5.4576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2058 -6.6941 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7769 -6.6941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -5.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -4.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0665 -6.2826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -5.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -2.4873 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7871 -5.4535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2682 -3.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -2.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -2.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -5.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9827 -2.7779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2682 -4.0144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -2.4873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2641 -2.5487 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6971 -3.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2099 -1.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2099 -2.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6796 -1.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0072 -2.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9223 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9223 -2.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2948 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4227 -1.7155 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6347 -1.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6347 -2.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0952 -0.9437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -1.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9959 -2.3091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 -1.7155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7769 -3.3818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7790 -5.8671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0655 -3.3491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 6 0 0 0 4 3 1 0 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 7 4 1 0 0 0 0 4 8 1 0 0 0 0 4 56 1 6 0 0 0 5 9 1 1 0 0 0 10 5 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 6 0 0 0 13 7 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 13 10 1 0 0 0 0 10 17 1 6 0 0 0 10 18 1 1 0 0 0 11 16 1 0 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 13 57 1 1 0 0 0 14 15 1 0 0 0 0 17 22 1 0 0 0 0 17 23 2 0 0 0 0 19 21 1 0 0 0 0 19 24 1 0 0 0 0 20 25 2 0 0 0 0 21 26 1 0 0 0 0 24 27 2 0 0 0 0 25 27 1 0 0 0 0 28 25 1 6 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 28 32 1 0 0 0 0 29 33 1 0 0 0 0 30 34 1 0 0 0 0 30 35 2 0 0 0 0 31 36 2 0 0 0 0 31 37 1 0 0 0 0 38 32 1 0 0 0 0 34 39 1 0 0 0 0 36 40 1 0 0 0 0 36 41 1 0 0 0 0 37 42 1 0 0 0 0 38 43 1 0 0 0 0 38 44 1 0 0 0 0 38 58 1 6 0 0 0 40 42 1 0 0 0 0 40 45 2 0 0 0 0 41 46 1 0 0 0 0 42 47 2 0 0 0 0 49 44 1 0 0 0 0 45 50 1 0 0 0 0 48 46 1 0 0 0 0 47 51 1 0 0 0 0 48 43 1 0 0 0 0 48 52 1 0 0 0 0 49 52 1 0 0 0 0 49 53 1 6 0 0 0 49 54 1 1 0 0 0 50 51 2 0 0 0 0 53 55 1 0 0 0 0 M END " Vinblastine derivative with antineoplastic activity against CANCER. Major side effects are myelosuppression and neurotoxicity. Vindesine is used extensively in chemotherapy protocols (ANTINEOPLASTIC COMBINED CHEMOTHERAPY PROTOCOLS). f 14 25 4 0 0 2 7 NA 12 5 InChI=1S/C43H55N5O7/c1-6-39(52)21-25-22-42(38(51)55-5,33-27(13-17-47(23-25)24-39)26-11-8-9-12-30(26)45-33)29-19-28-31(20-32(29)54-4)46(3)35-41(28)15-18-48-16-10-14-40(7-2,34(41)48)36(49)43(35,53)37(44)50/h8-12,14,19-20,25,34-36,45,49,52-53H,6-7,13,15-18,21-24H2,1-5H3,(H2,44,50)/t25-,34-,35+,36+,39-,40+,41+,42-,43-/m0/s1 CC[C@]1(O)C[C@@H]2CN(C1)CCC1=C(NC3=CC=CC=C13)[C@@](C2)(C(=O)OC)C1=CC2=C(C=C1OC)N(C)[C@@H]1[C@]22CCN3CC=C[C@](CC)([C@@H]23)[C@@H](O)[C@]1(O)C(N)=O 46 HHJUWIANJFBDHT-ZVTSDNJWSA-N 3634 C43H49N2O6S2 753.99 3300 3.99 -7.31 3599-32-4 114.99 1 indocyanine green 16 " -INDIGO-08151712112D 53 58 0 0 0 0 0 0 0 0999 V2000 0.7656 -4.8354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3982 -5.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5732 -5.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8097 -6.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8117 -4.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6347 -6.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3982 -6.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8117 -3.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6367 -4.6491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0482 -6.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8097 -7.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5732 -6.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0891 -3.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -4.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6347 -7.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3982 -8.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1597 -7.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3746 -3.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9326 -4.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5732 -8.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3398 -3.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6470 -4.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0543 -3.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3533 -4.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7687 -3.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0677 -4.0779 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4832 -3.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4812 -3.3634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6562 -3.3634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7740 -4.5017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1976 -3.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1976 -2.5999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9141 -3.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4832 -2.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6265 -2.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1997 -4.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3256 -4.5508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6265 -3.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7687 -2.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3430 -2.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3430 -3.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0543 -2.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0575 -2.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0575 -3.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3430 -4.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3398 -2.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7740 -3.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0575 -5.0749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3746 -2.1884 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.7740 -4.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7861 -1.4739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0389 -1.4739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0891 -2.5999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 8 5 1 4 0 0 0 5 9 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 15 1 0 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 18 13 1 4 0 0 0 14 19 1 0 0 0 0 16 20 1 0 0 0 0 17 20 2 0 0 0 0 18 21 2 0 0 0 0 19 22 1 0 0 0 0 23 21 1 4 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 27 25 1 4 0 0 0 26 28 2 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 27 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 33 36 1 0 0 0 0 33 37 1 0 0 0 0 33 38 1 0 0 0 0 34 39 1 0 0 0 0 35 38 2 0 0 0 0 35 40 1 0 0 0 0 38 41 1 0 0 0 0 39 42 1 0 0 0 0 40 43 2 0 0 0 0 41 44 1 0 0 0 0 41 45 2 0 0 0 0 42 46 1 0 0 0 0 43 44 1 0 0 0 0 44 47 2 0 0 0 0 45 48 1 0 0 0 0 46 49 1 0 0 0 0 47 50 1 0 0 0 0 48 50 2 0 0 0 0 49 51 2 0 0 0 0 49 52 2 0 0 0 0 49 53 1 0 0 0 0 M CHG 1 9 1 M END " A tricarbocyanine dye that is used diagnostically in liver function tests and to determine blood volume and cardiac output. f 20 14 9 0 0 1 14 NA 8 2 InChI=1S/C43H48N2O6S2/c1-42(2)38(44(28-14-16-30-52(46,47)48)36-26-24-32-18-10-12-20-34(32)40(36)42)22-8-6-5-7-9-23-39-43(3,4)41-35-21-13-11-19-33(35)25-27-37(41)45(39)29-15-17-31-53(49,50)51/h5-13,18-27H,14-17,28-31H2,1-4H3,(H-,46,47,48,49,50,51)/p+1 CC1(C)C(=CC=CC=CC=CC2=[N+](CCCCS(O)(=O)=O)C3=C(C4=CC=CC=C4C=C3)C2(C)C)N(CCCCS(O)(=O)=O)C2=C1C1=CC=CC=C1C=C2 38 11 BDBMLMBYCXNVMC-UHFFFAOYSA-O OFP 5625 C19H27N3O6 393.44 5421 3.61 -3.06 960539-70-2 124.09 0 daprodustat -dustat " -INDIGO-07192114522D 28 30 0 0 0 0 0 0 0 0999 V2000 -6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 7 14 1 0 0 0 0 14 15 2 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 16 21 1 0 0 0 0 10 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 M END " Daprodustat is a small molecule inhibitor of hypoxia-inducible factor prolyl hydroxylase (PHD) developed for the treatment of anaemia in patients with chronic kidney disease (CKD). Inhibition of PHD prevents degradation of hypoxia-inducible factor (HIF), leading to the production of erythropoietin and subsequent induction of erythropoiesis. f 0 14 5 0 0 5 5 NA 9 2 InChI=1S/C19H27N3O6/c23-14(24)11-20-16(25)15-17(26)21(12-7-3-1-4-8-12)19(28)22(18(15)27)13-9-5-2-6-10-13/h12-13,15H,1-11H2,(H,20,25)(H,23,24) C1CCC(CC1)N2C(=O)C(C(=O)N(C2=O)C3CCCCC3)C(=O)NCC(=O)O 23 RUEYEZADQJCKGV-UHFFFAOYSA-N 5626 C9H12BNO4 208.211 5422 -2.1 -2.54 80994-59-8 103.78 0 borofalan (10B) " -INDIGO-07192114522D 15 15 0 0 0 0 0 0 0 0999 V2000 0.7145 2.0625 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 9 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 M END " Borofalan is a boron compound, namely phenylalanine labeled with 10B (an isotope of boron). Phenylalanine is an amino acid essential for the growth of tumor cells. It has been suggested that the compound accumulatesin tumor cells, mediated by L-type amino acid transporter-1 (LAT-1), an amino acid transporter highly expressed in multiple types of carcinomas including head and neck cancer. Borofalan alone does not inhibit tumor growth, whereas upon irradiation of neutron beams from outside the body, 10B atoms incorporated in tumorcells capture neutrons, resulting in the release of alpha rays and lithium nuclei generated by nuclear reaction, exhibiting a tumor growth-inhibitory effect. f 6 2 1 0 0 1 4 NA 5 4 InChI=1S/C9H12BNO4/c11-8(9(12)13)5-6-1-3-7(4-2-6)10(14)15/h1-4,8,14-15H,5,11H2,(H,12,13) B(C1=CC=C(C=C1)CC(C(=O)O)N)(O)O 7 NFIVJOSXJDORSP-UHFFFAOYSA-N 3647 C45H54N4O8 778.947 2827 5.94000005722046 -4.81 71486-22-1 133.87 3 vinorelbine 5 vin- " -INDIGO-08151712112D 60 68 0 0 0 0 0 0 0 0999 V2000 4.1487 -4.4825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8634 -4.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4341 -4.0709 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7194 -3.6552 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4341 -4.9023 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1467 -3.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0068 -4.0709 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7194 -2.8238 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1487 -5.3139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7194 -5.3180 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1467 -2.8238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0068 -4.9023 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5816 -4.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2942 -3.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2942 -2.8238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4341 -2.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9739 -5.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7194 -6.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4341 -5.7295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2942 -5.3180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5816 -4.9023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1311 -3.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3855 -4.5992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3855 -6.0285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4361 -6.5548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0047 -6.5548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2942 -6.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1311 -5.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8437 -4.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1508 -6.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8437 -4.9023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5310 -3.0962 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5583 -5.3139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0532 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8184 -2.6805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5310 -3.9276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2730 -4.9023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7658 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3385 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8184 -1.8491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1058 -3.0962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2436 -4.3432 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4804 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3911 -1.8491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5310 -1.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3911 -2.6805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0238 -1.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9562 -3.9276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3215 -1.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2436 -1.8491 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0 0.3215 -3.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9562 -3.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0341 -1.8491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2436 -2.6805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0341 -2.6805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6709 -2.6846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3855 -3.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0047 -3.2416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0068 -5.7275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2436 -5.1685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 6 0 0 0 4 3 1 0 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 7 4 1 0 0 0 0 4 8 1 0 0 0 0 4 58 1 6 0 0 0 5 9 1 1 0 0 0 10 5 1 0 0 0 0 6 11 2 0 0 0 0 12 7 1 0 0 0 0 7 13 1 6 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 12 10 1 0 0 0 0 10 18 1 6 0 0 0 10 19 1 1 0 0 0 11 16 1 0 0 0 0 12 20 1 0 0 0 0 12 59 1 1 0 0 0 13 21 2 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 17 23 1 0 0 0 0 17 24 2 0 0 0 0 18 25 1 0 0 0 0 18 26 2 0 0 0 0 20 21 1 0 0 0 0 20 27 1 0 0 0 0 21 28 1 0 0 0 0 22 29 2 0 0 0 0 25 30 1 0 0 0 0 28 31 2 0 0 0 0 29 31 1 0 0 0 0 31 33 1 0 0 0 0 32 29 1 0 0 0 0 32 34 1 6 0 0 0 32 35 1 0 0 0 0 32 36 1 0 0 0 0 33 37 1 0 0 0 0 34 38 1 0 0 0 0 34 39 2 0 0 0 0 35 40 2 0 0 0 0 35 41 1 0 0 0 0 42 36 1 0 0 0 0 38 43 1 0 0 0 0 40 44 1 0 0 0 0 40 45 1 0 0 0 0 41 46 1 0 0 0 0 42 47 1 0 0 0 0 42 48 1 0 0 0 0 42 60 1 1 0 0 0 44 46 2 0 0 0 0 44 49 1 0 0 0 0 50 45 1 0 0 0 0 46 51 1 0 0 0 0 50 47 1 1 0 0 0 48 52 2 0 0 0 0 49 53 2 0 0 0 0 50 54 1 0 0 0 0 51 55 2 0 0 0 0 52 54 1 0 0 0 0 52 56 1 0 0 0 0 53 55 1 0 0 0 0 56 57 1 0 0 0 0 M END " A vinca alkaloid related to VINBLASTINE that is used as a first-line treatment for NON-SMALL CELL LUNG CANCER, or for advanced or metastatic BREAST CANCER refractory to treatment with ANTHRACYCLINES. f 14 24 7 0 0 3 10 NA 12 2 InChI=1S/C45H54N4O8/c1-8-27-19-28-22-44(40(51)55-6,36-30(25-48(23-27)24-28)29-13-10-11-14-33(29)46-36)32-20-31-34(21-35(32)54-5)47(4)38-43(31)16-18-49-17-12-15-42(9-2,37(43)49)39(57-26(3)50)45(38,53)41(52)56-7/h10-15,19-21,28,37-39,46,53H,8-9,16-18,22-25H2,1-7H3/t28-,37-,38+,39+,42+,43+,44-,45-/m0/s1 CCC1=C[C@@H]2C[N@](C1)CC1=C(NC3=C1C=CC=C3)[C@@](C2)(C(=O)OC)C1=CC2=C(C=C1OC)N(C)[C@@H]1[C@]22CCN3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC 49 4 GBABOYUKABKIAF-IELIFDKJSA-N OFP 5627 C25H22N6O3 454.49 5423 3.05 -4.23 1351636-18-4 104.89 0 tirabrutinib hydrochloride -brutinib " -INDIGO-07192114522D 34 38 0 0 1 0 0 0 0 0999 V2000 -0.3096 4.7804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3958 3.9599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4820 3.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5683 2.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3220 1.9834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 1.8341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 2.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3687 1.4216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 0.7541 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0992 1.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 -0.6979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4358 -2.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1809 -3.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3739 -3.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1781 -3.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0768 -2.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1190 -4.5039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6880 -4.6754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9429 -5.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7499 -5.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3020 -5.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0470 -4.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2400 -4.0623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -2.3479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 3 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 9 11 1 1 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 12 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 11 19 1 0 0 0 0 19 20 2 0 0 0 0 18 21 1 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 21 26 4 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 28 33 4 0 0 0 0 16 34 1 0 0 0 0 M END " Tirabrutinib is a potent and selective Bruton’s tyrosine kinase (BTK) inhibitor that irreversibly and covalently binds to BTK Cys-481 in B cells and inhibits aberrant B cell receptor signalling in B cell-related cancers and autoimmune diseases. f 16 5 2 2 0 2 5 NA 9 1 InChI=1S/C25H22N6O3/c1-2-6-21(32)29-14-13-18(15-29)31-24-22(23(26)27-16-28-24)30(25(31)33)17-9-11-20(12-10-17)34-19-7-4-3-5-8-19/h3-5,7-12,16,18H,13-15H2,1H3,(H2,26,27,28)/t18-/m1/s1 CC#CC(=O)N1CC[C@H](C1)N2C3=NC=NC(=C3N(C2=O)C4=CC=C(C=C4)OC5=CC=CC=C5)N 30 SEJLPXCPMNSRAM-GOSISDBHSA-N 3636 C29H55N5O18 761.776 1589 -8.26 -1.06 36441-41-5 406.24 3 lividomycin -mycin " -INDIGO-08151712112D 56 60 0 0 0 0 0 0 0 0999 V2000 0.7124 -5.8282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -5.4147 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4269 -5.4147 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2661 -4.6450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8332 -5.4147 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4269 -4.5897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -5.8282 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9785 -4.2315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3890 -4.1393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3184 -6.0841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -4.6450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1413 -4.1782 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1413 -6.6532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8558 -5.4147 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9785 -3.4065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -4.2315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -3.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8558 -4.5897 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5702 -5.8282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -4.8620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8558 -2.9397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -4.1782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -4.4485 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8599 -5.6849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2847 -4.5897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5743 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2908 -4.8620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1454 -6.0985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -6.0985 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2847 -5.4147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9991 -4.1782 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2888 -3.2120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0053 -4.4485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2908 -5.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -6.9235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9991 -5.8282 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9991 -3.3532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7156 -4.5897 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2888 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0012 -3.6235 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9991 -6.6532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7156 -5.4147 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4301 -4.1782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0012 -1.9735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8385 -4.1066 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7177 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7136 -7.0647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4301 -5.8282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0012 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7177 -2.3870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7156 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4321 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -5.0032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2847 -3.7647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -5.2735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -4.0370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 1 0 0 0 2 1 1 1 0 0 0 2 4 1 0 0 0 0 5 2 1 0 0 0 0 3 6 1 0 0 0 0 7 3 1 0 0 0 0 3 53 1 6 0 0 0 4 8 1 6 0 0 0 4 9 1 0 0 0 0 5 10 1 1 0 0 0 11 5 1 0 0 0 0 12 6 1 0 0 0 0 7 13 1 1 0 0 0 14 7 1 0 0 0 0 8 15 1 0 0 0 0 11 9 1 0 0 0 0 11 16 1 6 0 0 0 12 17 1 1 0 0 0 18 12 1 0 0 0 0 18 14 1 0 0 0 0 14 19 1 6 0 0 0 20 16 1 6 0 0 0 17 21 1 0 0 0 0 18 22 1 1 0 0 0 20 23 1 0 0 0 0 24 20 1 0 0 0 0 20 55 1 1 0 0 0 25 22 1 6 0 0 0 23 26 1 1 0 0 0 23 27 1 0 0 0 0 24 28 1 1 0 0 0 29 24 1 0 0 0 0 25 30 1 0 0 0 0 31 25 1 0 0 0 0 25 54 1 1 0 0 0 32 26 1 0 0 0 0 27 33 1 6 0 0 0 27 34 1 0 0 0 0 29 34 1 0 0 0 0 29 35 1 6 0 0 0 36 30 1 0 0 0 0 31 37 1 1 0 0 0 31 38 1 0 0 0 0 32 39 1 0 0 0 0 32 40 1 0 0 0 0 32 56 1 1 0 0 0 36 41 1 1 0 0 0 42 36 1 0 0 0 0 38 42 1 0 0 0 0 38 43 1 1 0 0 0 44 39 1 0 0 0 0 40 45 1 6 0 0 0 40 46 1 0 0 0 0 41 47 1 0 0 0 0 42 48 1 6 0 0 0 44 49 1 1 0 0 0 50 44 1 0 0 0 0 50 46 1 0 0 0 0 49 51 1 0 0 0 0 50 52 1 6 0 0 0 M END " f 0 29 0 0 0 0 12 NA 23 15 InChI=1S/C29H55N5O18/c30-3-11-23(51-28-20(43)19(42)17(40)13(5-36)47-28)18(41)15(34)27(45-11)50-24-14(6-37)48-29(21(24)44)52-25-16(39)7(31)1-8(32)22(25)49-26-9(33)2-10(38)12(4-35)46-26/h7-29,35-44H,1-6,30-34H2/t7-,8+,9-,10+,11+,12-,13-,14-,15-,16+,17-,18-,19+,20+,21-,22-,23-,24-,25-,26-,27-,28-,29+/m1/s1 NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)C[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 20 DBLVDAUGBTYDFR-SWMBIRFSSA-N 3638 C41H64O13 764.95 881 2.85 -4.42 71-63-6 182.83 2 digitoxin " -INDIGO-08151712112D 60 67 0 0 0 0 0 0 0 0999 V2000 5.7136 -5.5867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7136 -4.7617 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0012 -5.1772 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7136 -3.9305 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1384 -4.7617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -4.7617 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0012 -6.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7136 -3.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -3.5129 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0012 -3.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1384 -3.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5743 -5.1772 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2867 -3.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -6.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5743 -4.3522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5743 -6.0084 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8619 -4.7617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1077 -2.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7709 -2.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8619 -6.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1495 -5.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -1.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0391 -1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1495 -6.0084 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5662 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4351 -6.4219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7206 -6.0084 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0061 -6.4219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7206 -5.1834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7083 -6.0084 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0061 -4.7719 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4228 -6.4219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7083 -5.1834 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0061 -3.9469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4228 -4.7719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 -5.1834 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8517 -4.7719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 -6.0084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5661 -5.1834 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8517 -6.4219 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2826 -4.7719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5661 -6.0084 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8517 -7.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2826 -6.4219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9971 -6.0084 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7095 -6.4219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9971 -5.1834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4260 -6.0084 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7095 -4.7719 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1405 -6.4219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4260 -5.1834 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7095 -3.9469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1405 -4.7719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -4.3522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -5.5867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5743 -6.8334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7206 -6.8334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4228 -5.5969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9971 -6.8334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 55 1 1 0 0 0 4 8 1 1 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 12 6 1 0 0 0 0 6 13 1 0 0 0 0 6 56 1 6 0 0 0 7 14 1 0 0 0 0 9 11 1 1 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 12 16 1 1 0 0 0 17 12 1 0 0 0 0 12 18 1 0 0 0 0 17 14 1 0 0 0 0 15 19 1 0 0 0 0 15 20 2 0 0 0 0 17 21 1 0 0 0 0 17 57 1 1 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 25 21 1 0 0 0 0 25 22 1 0 0 0 0 23 24 1 0 0 0 0 24 26 2 0 0 0 0 25 27 1 1 0 0 0 28 27 1 1 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 58 1 6 0 0 0 31 29 1 0 0 0 0 32 30 1 0 0 0 0 31 33 1 6 0 0 0 31 34 1 0 0 0 0 34 32 1 0 0 0 0 32 35 1 1 0 0 0 34 36 1 6 0 0 0 37 36 1 6 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 59 1 1 0 0 0 40 38 1 0 0 0 0 41 39 1 0 0 0 0 40 42 1 1 0 0 0 43 40 1 0 0 0 0 41 43 1 0 0 0 0 41 44 1 6 0 0 0 43 45 1 1 0 0 0 46 45 1 1 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 46 60 1 6 0 0 0 49 47 1 0 0 0 0 50 48 1 0 0 0 0 49 51 1 6 0 0 0 52 49 1 0 0 0 0 52 50 1 0 0 0 0 50 53 1 1 0 0 0 52 54 1 6 0 0 0 M END " A cardiac glycoside sometimes used in place of DIGOXIN. It has a longer half-life than digoxin; toxic effects, which are similar to those of digoxin, are longer lasting. (From Martindale, The Extra Pharmacopoeia, 30th ed, p665) f 0 38 3 0 0 1 7 NA 13 5 InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1 C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C3)O[C@@H]2C)O[C@@H]1C 37 WDJUZGPOPHTGOT-XUDUSOBPSA-N OFM 3643 C15H11I4NO4 776.874 2646 3.21 -4.94 51-48-9 92.78 1 levothyroxine 137 " -INDIGO-08151712112D 24 25 0 0 0 0 0 0 0 0999 V2000 -1.0707 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.2120 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -0.7370 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9306 -1.5620 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -4.0370 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9306 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.7985 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2161 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9306 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 11 17 2 0 0 0 0 13 17 1 0 0 0 0 15 18 1 0 0 0 0 17 19 1 0 0 0 0 20 19 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 6 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 M END " The major hormone derived from the thyroid gland. Thyroxine is synthesized via the iodination of tyrosines (MONOIODOTYROSINE) and the coupling of iodotyrosines (DIIODOTYROSINE) in the THYROGLOBULIN. Thyroxine is released from thyroglobulin by proteolysis and secreted into the blood. Thyroxine is peripherally deiodinated to form TRIIODOTHYRONINE which exerts a broad spectrum of stimulatory effects on cell metabolism. f 12 2 1 0 4 1 5 NA 5 3 InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1 N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O 13 54 XUIIKFGFIJCVMT-LBPRGKRZSA-N OFP 3644 C15H11I4NO4 776.874 846 3.21 -4.94 51-49-0 92.78 1 dextrothyroxine " -INDIGO-08151712112D 24 25 0 0 0 0 0 0 0 0999 V2000 -1.0707 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.2120 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -0.7370 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9306 -1.5620 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -4.0370 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9306 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.7985 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2161 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9306 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 11 17 2 0 0 0 0 13 17 1 0 0 0 0 15 18 1 0 0 0 0 17 19 1 0 0 0 0 20 19 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 1 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 M END " The dextrorotary isomer of the synthetic THYROXINE. f 12 2 1 0 4 1 5 NA 5 3 InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m1/s1 N[C@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O 13 XUIIKFGFIJCVMT-GFCCVEGCSA-N OFM 3648 C41H64O14 780.949 3262 2.62 -3.82 4562-36-1 203.06 3 gitoxin " -INDIGO-08151712112D 61 68 0 0 0 0 0 0 0 0999 V2000 5.3573 -5.5866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3573 -4.7616 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6429 -5.1772 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3573 -3.9305 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7821 -4.7616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -4.7616 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6429 -6.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3573 -3.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0697 -3.5129 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6429 -3.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7821 -3.9305 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2181 -5.1772 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9305 -3.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -6.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0697 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4966 -3.5170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -4.3522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -6.0083 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5057 -4.7616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4146 -2.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7514 -2.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5057 -6.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7933 -5.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6828 -1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5139 -1.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7933 -6.0083 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2099 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0788 -6.4218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3644 -6.0083 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3501 -6.4218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3644 -5.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0645 -6.0083 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3501 -4.7718 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7789 -6.4218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0645 -5.1833 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3501 -3.9468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7789 -4.7718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4954 -5.1833 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2078 -4.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4954 -6.0083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9243 -5.1833 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2078 -6.4218 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6388 -4.7718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9243 -6.0083 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2078 -7.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6388 -6.4218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3532 -6.0083 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0656 -6.4218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3532 -5.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7821 -6.0083 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0656 -4.7718 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4966 -6.4218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7821 -5.1833 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0656 -3.9468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4966 -4.7718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6429 -4.3522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -5.5866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -6.8333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3644 -6.8333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7789 -5.5968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3532 -6.8333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 56 1 1 0 0 0 4 8 1 1 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 11 5 1 0 0 0 0 12 6 1 0 0 0 0 6 13 1 0 0 0 0 6 57 1 6 0 0 0 7 14 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 1 0 0 0 10 13 1 0 0 0 0 11 16 1 1 0 0 0 12 17 1 1 0 0 0 18 12 1 0 0 0 0 12 19 1 0 0 0 0 18 14 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 18 22 1 0 0 0 0 18 58 1 1 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 26 22 1 0 0 0 0 26 23 1 0 0 0 0 24 25 1 0 0 0 0 24 27 2 0 0 0 0 26 28 1 1 0 0 0 29 28 1 1 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 59 1 6 0 0 0 32 30 1 0 0 0 0 33 31 1 0 0 0 0 32 34 1 6 0 0 0 35 32 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 1 0 0 0 35 37 1 6 0 0 0 38 37 1 6 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 60 1 1 0 0 0 41 39 1 0 0 0 0 42 40 1 0 0 0 0 41 43 1 1 0 0 0 44 41 1 0 0 0 0 44 42 1 0 0 0 0 42 45 1 6 0 0 0 44 46 1 1 0 0 0 47 46 1 1 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 47 61 1 6 0 0 0 50 48 1 0 0 0 0 51 49 1 0 0 0 0 50 52 1 6 0 0 0 53 50 1 0 0 0 0 53 51 1 0 0 0 0 51 54 1 1 0 0 0 53 55 1 6 0 0 0 M END " an isomer of digoxin; the OH group which is in the C16 position while it is in the C12 position for Digoxin f 0 38 3 0 0 1 7 NA 14 6 InChI=1S/C41H64O14/c1-19-36(47)27(42)14-33(50-19)54-38-21(3)52-34(16-29(38)44)55-37-20(2)51-32(15-28(37)43)53-24-8-10-39(4)23(13-24)6-7-26-25(39)9-11-40(5)35(22-12-31(46)49-18-22)30(45)17-41(26,40)48/h12,19-21,23-30,32-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25+,26-,27+,28+,29+,30+,32+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1 C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@H]([C@@H](O)C[C@]54O)C4=CC(=O)OC4)C3)O[C@@H]2C)O[C@@H]1C 37 LKRDZKPBAOKJBT-CNPIRKNPSA-N 3649 C41H64O14 780.949 882 1.42 -3.79 20830-75-5 203.06 3 digoxin 90 " -INDIGO-08151712112D 61 68 0 0 0 0 0 0 0 0999 V2000 5.5805 -5.5784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5805 -4.7534 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5805 -3.9203 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8660 -5.1690 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0053 -4.7534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5805 -3.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2929 -3.5047 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8660 -3.5047 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1536 -4.7534 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8660 -6.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0053 -3.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5897 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -2.6797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1536 -3.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4412 -5.1690 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1536 -6.4157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9346 -2.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2714 -2.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4412 -4.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4412 -6.0001 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7288 -4.7534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2028 -1.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0339 -1.4105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7288 -6.4157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0164 -5.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7299 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0164 -6.0001 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3020 -6.4116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5875 -6.0001 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1269 -6.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5875 -5.1751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8414 -6.0001 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1269 -4.7616 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5558 -6.4116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8414 -5.1751 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1269 -3.9366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5558 -4.7616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2703 -5.1751 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9847 -4.7616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2703 -6.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7012 -5.1751 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9847 -6.4116 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4157 -4.7616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7012 -6.0001 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9847 -7.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4157 -6.4116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1301 -6.0001 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8425 -6.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1301 -5.1751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5590 -6.0001 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8425 -4.7616 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2734 -6.4116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5590 -5.1751 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8425 -3.9366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2734 -4.7616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -4.3440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1536 -5.5784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4412 -6.8251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5875 -6.8251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5558 -5.5866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1301 -6.8251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 1 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 9 4 1 0 0 0 0 4 10 1 0 0 0 0 4 56 1 1 0 0 0 5 11 1 0 0 0 0 7 11 1 1 0 0 0 7 12 1 0 0 0 0 8 13 1 1 0 0 0 8 14 1 0 0 0 0 9 14 1 0 0 0 0 15 9 1 0 0 0 0 9 57 1 6 0 0 0 10 16 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 15 19 1 1 0 0 0 20 15 1 0 0 0 0 15 21 1 0 0 0 0 20 16 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 20 24 1 0 0 0 0 20 58 1 1 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 22 26 2 0 0 0 0 27 24 1 0 0 0 0 27 25 1 0 0 0 0 27 28 1 1 0 0 0 29 28 1 1 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 59 1 6 0 0 0 32 30 1 0 0 0 0 33 31 1 0 0 0 0 32 34 1 6 0 0 0 35 32 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 1 0 0 0 35 37 1 6 0 0 0 38 37 1 6 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 60 1 1 0 0 0 41 39 1 0 0 0 0 42 40 1 0 0 0 0 41 43 1 1 0 0 0 44 41 1 0 0 0 0 44 42 1 0 0 0 0 42 45 1 6 0 0 0 44 46 1 1 0 0 0 47 46 1 1 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 47 61 1 6 0 0 0 50 48 1 0 0 0 0 51 49 1 0 0 0 0 50 52 1 6 0 0 0 53 50 1 0 0 0 0 53 51 1 0 0 0 0 51 54 1 1 0 0 0 53 55 1 6 0 0 0 M END " A cardiotonic glycoside obtained mainly from Digitalis lanata; it consists of three sugars and the aglycone DIGOXIGENIN. Digoxin has positive inotropic and negative chronotropic activity. It is used to control ventricular rate in ATRIAL FIBRILLATION and in the management of congestive heart failure with atrial fibrillation. Its use in congestive heart failure and sinus rhythm is less certain. The margin between toxic and therapeutic doses is small. (From Martindale, The Extra Pharmacopoeia, 30th ed, p666) f 0 38 3 0 0 1 7 NA 14 6 InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1 C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4C[C@@H](O)[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C3)O[C@@H]2C)O[C@@H]1C 37 67 LTMHDMANZUZIPE-PUGKRICDSA-N OFP 3650 H3O3P(C18H23O5P)n 3482 28014-46-2 polyestradiol phosphate -estr- polymeric phosphoric acid ester of estradiol f NA 3651 C43H51N3O11 785.891 2379 7.19 -5.03 80621-81-4 198.38 3 rifaximin 8 rifa- " -INDIGO-08151712112D 65 70 0 0 0 0 0 0 0 0999 V2000 4.0740 -5.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0740 -6.4969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7884 -6.9094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5029 -6.4969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5029 -5.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7884 -5.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2174 -6.9094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9319 -6.4969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9319 -5.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2174 -5.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3889 -7.7163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2094 -7.8026 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5449 -7.0489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4609 -7.0489 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7964 -7.8026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6169 -7.7163 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6404 -6.9627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1555 -7.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4910 -8.3838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3115 -8.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3595 -5.2594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7884 -4.4344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2174 -4.4344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6463 -5.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2094 -8.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3486 -8.4603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3486 -6.1182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0631 -5.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3595 -3.0914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0631 -4.3301 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8881 -4.3301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3486 -3.0561 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1736 -3.0561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8881 -2.6436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6025 -3.0561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8881 -1.8186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6341 -2.6436 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6341 -1.8186 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8091 -2.6436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4591 -1.8186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0508 -3.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7611 -2.3416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4756 -3.6157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3486 -3.9176 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5236 -3.9176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9361 -4.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8369 -8.3294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0075 -9.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0466 -1.1041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6146 -1.4706 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7017 -1.8258 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0421 -0.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2173 -0.7650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9873 -1.4133 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3449 -2.5696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1675 -2.5067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0740 -2.6789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6450 -2.6789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9306 -3.0914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6450 -1.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3595 -1.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0740 -1.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3730 -0.6840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5486 -0.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4755 -4.8832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 1 2 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 8 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 3 1 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 15 1 0 0 0 0 1 21 1 0 0 0 0 6 22 1 0 0 0 0 10 23 1 0 0 0 0 9 24 1 0 0 0 0 12 25 1 1 0 0 0 12 26 1 6 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 21 29 1 0 0 0 0 30 31 1 1 0 0 0 32 33 1 6 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 32 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 1 0 0 0 38 40 1 6 0 0 0 37 41 1 6 0 0 0 32 42 1 1 0 0 0 30 43 1 6 0 0 0 30 44 1 0 0 0 0 32 44 1 0 0 0 0 44 45 1 6 0 0 0 44 46 1 1 0 0 0 30 28 1 0 0 0 0 11 47 2 0 0 0 0 19 48 1 0 0 0 0 38 49 1 1 0 0 0 38 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 1 0 0 0 50 53 1 6 0 0 0 51 54 1 0 0 0 0 51 55 1 1 0 0 0 51 56 1 6 0 0 0 29 57 2 0 0 0 0 29 58 1 0 0 0 0 58 59 1 0 0 0 0 58 60 2 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 54 62 1 0 0 0 0 54 63 1 1 0 0 0 54 64 1 6 0 0 0 31 65 1 0 0 0 0 M END " Rifaximin is a semi-synthetic derivative of rifampin and acts by binding to the beta-subunit of bacterial DNA-dependent RNA polymerase blocking one of the steps in transcription. This results in inhibition of bacterial protein synthesis and consequently inhibits the growth of bacteria. f 15 19 9 0 0 3 3 NA 14 5 InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53)/b12-11+,17-15+,21-13-/t20-,22+,23+,24+,27-,35-,36+,39+,43-/m0/s1 CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C2N=C2C=C(C)C=CN12 36 6 NZCRJKRKKOLAOJ-XRCRFVBUSA-N ONP 3652 C26H40Cl4N5O10PS 787.46 3062 -0.2 -4.31 158382-37-7 225.74 2 canfosfamide -mustine " -INDIGO-08151712112D 47 47 0 0 0 0 0 0 0 0999 V2000 -1.4269 -2.3993 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.7206 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1475 -1.9980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -3.2243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -1.5743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7206 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8619 -2.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1475 -1.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -3.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5764 -1.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8619 -0.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0082 -3.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4371 -2.3624 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.1382 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.2908 -2.4115 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 -1.1873 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -3.6603 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -4.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1300 -2.9458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5415 -3.6603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -5.2346 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7124 -4.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -6.0596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -5.2346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -3.9960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -6.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -6.7310 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4310 -6.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -7.2960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -7.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -7.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -6.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -6.7310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -7.9695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8537 -6.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -7.9695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8619 -6.0596 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5702 -7.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8537 -8.3810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5764 -6.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8619 -5.2346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 -7.9695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2908 -6.0596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5764 -7.2960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 2 0 0 0 0 24 21 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 6 0 0 0 25 27 1 0 0 0 0 25 28 2 0 0 0 0 26 29 1 0 0 0 0 29 31 1 0 0 0 0 29 32 2 0 0 0 0 30 27 1 1 0 0 0 30 33 1 0 0 0 0 30 34 1 0 0 0 0 31 35 1 0 0 0 0 33 36 1 0 0 0 0 33 37 2 0 0 0 0 34 38 2 0 0 0 0 34 39 1 0 0 0 0 40 35 1 0 0 0 0 38 41 1 0 0 0 0 39 42 2 0 0 0 0 40 43 1 0 0 0 0 40 44 1 6 0 0 0 41 45 2 0 0 0 0 42 45 1 0 0 0 0 43 46 1 0 0 0 0 43 47 2 0 0 0 0 M END " a glutathione-based glutathione S-transferase-activated cytotoxin; TLK-286 is the ((R)-(-))-isomer f 6 16 4 0 4 4 25 NA 15 5 InChI=1S/C26H40Cl4N5O10PS/c27-8-12-34(13-9-28)46(42,35(14-10-29)15-11-30)45-16-17-47(43,44)18-21(32-22(36)7-6-20(31)25(38)39)24(37)33-23(26(40)41)19-4-2-1-3-5-19/h1-5,20-21,23H,6-18,31H2,(H,32,36)(H,33,37)(H,38,39)(H,40,41)/t20-,21-,23+/m0/s1 N[C@@H](CCC(=O)N[C@@H](CS(=O)(=O)CCOP(=O)(N(CCCl)CCCl)N(CCCl)CCCl)C(=O)N[C@@H](C(O)=O)C1=CC=CC=C1)C(O)=O 18 OJLHWPALWODJPQ-QNWVGRARSA-N 3653 C42H50Cl4N2O4 788.67 1062 10.93 -8.21 22966-79-6 59.08 2 estradiol mustard estr- " -INDIGO-08151712112D 55 60 0 0 0 0 0 0 0 0999 V2000 1.7830 -5.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7830 -6.1025 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7830 -6.9336 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4955 -5.6869 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0686 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -7.3492 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2078 -6.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4955 -4.8619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2078 -6.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -6.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -6.9336 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0686 -8.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2099 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -7.3492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -8.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2099 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9243 -4.8619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -8.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -6.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9243 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -8.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 -7.3492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9243 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6408 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 -8.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6408 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3532 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4955 -8.5938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3532 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2099 -8.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0677 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2099 -7.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9243 -8.5938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7821 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0677 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9243 -6.9439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4966 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7821 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9243 -6.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6408 -7.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2110 -2.3869 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.4966 -1.1484 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.6408 -5.7074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3532 -6.9439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3532 -6.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0677 -5.7074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7821 -6.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0677 -4.8824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4986 -5.7074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7821 -4.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2131 -6.1189 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.4986 -4.8824 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -6.5242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -7.7586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7830 -7.7586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 55 1 6 0 0 0 4 8 1 1 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 53 1 1 0 0 0 7 9 1 0 0 0 0 8 13 1 0 0 0 0 11 10 1 0 0 0 0 11 14 1 0 0 0 0 11 54 1 6 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 2 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 18 1 0 0 0 0 16 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 25 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 24 27 2 0 0 0 0 25 28 1 0 0 0 0 26 29 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 2 0 0 0 0 31 34 1 0 0 0 0 31 35 1 0 0 0 0 32 36 1 0 0 0 0 34 37 1 0 0 0 0 35 38 1 0 0 0 0 36 39 2 0 0 0 0 36 40 1 0 0 0 0 37 41 1 0 0 0 0 38 42 1 0 0 0 0 39 43 1 0 0 0 0 40 44 2 0 0 0 0 43 45 2 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 47 49 1 0 0 0 0 48 50 1 0 0 0 0 49 51 1 0 0 0 0 50 52 1 0 0 0 0 M END " f 18 22 2 0 4 2 18 NA 6 0 InChI=1S/C42H50Cl4N2O4/c1-42-17-16-36-35-13-11-34(51-40(49)26-29-2-7-32(8-3-29)47(22-18-43)23-19-44)28-31(35)6-12-37(36)38(42)14-15-39(42)52-41(50)27-30-4-9-33(10-5-30)48(24-20-45)25-21-46/h2-5,7-11,13,28,36-39H,6,12,14-27H2,1H3/t36-,37-,38+,39+,42+/m1/s1 C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(OC(=O)CC3=CC=C(C=C3)N(CCCl)CCCl)=C4)[C@@H]1CC[C@@H]2OC(=O)CC1=CC=C(C=C1)N(CCCl)CCCl 36 LRSFXIJGHRPOQQ-VZRQQIPSSA-N 3655 C18H22I3N3O8 789.1 1788 -1.7 -3.09 31112-62-6 168.66 3 metrizamide " -INDIGO-08151712112D 32 33 0 0 0 0 0 0 0 0999 V2000 51.5613 52.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.8469 51.9749 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 50.1324 52.3884 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 50.1324 53.2134 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 50.8469 53.6249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 49.4180 53.6249 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 49.4180 54.4499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48.7035 53.2134 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 48.7035 52.3884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 49.4180 51.9749 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 49.4180 51.1499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47.9891 53.6249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.2746 53.2134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 51.5613 53.2134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 52.2758 51.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.2758 51.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.5613 50.7384 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 52.9923 50.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.9923 49.9134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 52.2778 49.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.5634 49.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.2778 48.6749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 53.7067 49.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.7067 51.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.7067 51.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.9923 52.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.9923 53.2134 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 54.4212 52.3884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 55.1356 51.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.8501 52.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.1356 51.1499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 54.4212 50.7384 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 14 2 0 0 0 0 1 15 1 0 0 0 0 3 2 1 1 0 0 0 4 3 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 6 0 0 0 6 4 1 0 0 0 0 6 7 1 1 0 0 0 8 6 1 0 0 0 0 8 12 1 6 0 0 0 8 9 1 0 0 0 0 10 9 1 0 0 0 0 10 11 1 4 0 0 0 12 13 1 0 0 0 0 15 16 2 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 24 2 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 24 32 1 0 0 0 0 25 24 1 0 0 0 0 25 28 1 0 0 0 0 26 25 2 0 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 M END " A solute for density gradient centrifugation offering higher maximum solution density without the problems of increased viscosity. It is also used as a resorbable, non-ionic contrast medium. f 6 9 3 0 3 3 5 NA 11 6 InChI=1S/C18H22I3N3O8/c1-5(26)22-12-9(19)8(10(20)14(11(12)21)24(3)6(2)27)17(30)23-13-16(29)15(28)7(4-25)32-18(13)31/h7,13,15-16,18,25,28-29,31H,4H2,1-3H3,(H,22,26)(H,23,30)/t7-,13-,15-,16-,18?/m1/s1 CN(C(C)=O)C1=C(I)C(NC(C)=O)=C(I)C(C(=O)N[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)=C1I 16 BAQCROVBDNBEEB-UBYUBLNFSA-N OFM 3656 C40H71NO14 790.001 1052 3 -3.63 134-36-1 199.98 2 erythromycin propionate -mycin " -INDIGO-08151712112D 57 59 0 0 0 0 0 0 0 0999 V2000 1.3810 -5.5873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0950 -5.1761 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2987 -4.9715 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8070 -5.5873 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0950 -4.3516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6751 -5.5402 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2987 -3.8360 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8070 -6.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5230 -5.1761 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8070 -3.9383 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3626 -5.1433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6751 -6.6777 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0127 -3.4228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0127 -4.2472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6751 -3.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5210 -6.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3148 -4.9490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5230 -4.3516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8070 -3.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0471 -7.0767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6510 -7.2465 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6751 -2.1298 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2350 -6.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5210 -7.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0288 -5.3602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3148 -4.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0471 -7.9012 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6510 -8.0710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6249 -6.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0389 -1.7165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6510 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9490 -6.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6670 -8.3124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7590 -8.3124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3389 -7.0890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6249 -5.5402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6510 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6249 -2.1298 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6670 -9.1369 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7611 -9.1369 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5987 -4.9715 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3389 -1.7165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6249 -3.2652 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3728 -9.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3810 -8.7257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0471 -9.5502 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4751 -9.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3148 -5.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5987 -3.8360 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9108 -3.6785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3728 -10.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0471 -10.3747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0288 -4.9715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3148 -3.4228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5987 -3.0115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7590 -7.4879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3810 -4.7628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 4 2 1 0 0 0 0 2 5 1 0 0 0 0 2 57 1 1 0 0 0 3 1 1 6 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 1 0 0 0 9 4 1 0 0 0 0 10 5 1 0 0 0 0 6 11 1 6 0 0 0 12 6 1 0 0 0 0 7 13 1 6 0 0 0 7 14 1 1 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 6 0 0 0 9 18 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 6 0 0 0 12 20 1 6 0 0 0 21 12 1 0 0 0 0 22 15 1 0 0 0 0 16 23 1 0 0 0 0 16 24 2 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 27 20 1 6 0 0 0 21 28 1 1 0 0 0 21 29 1 0 0 0 0 22 30 1 6 0 0 0 22 31 1 0 0 0 0 23 32 1 0 0 0 0 27 33 1 0 0 0 0 27 34 1 0 0 0 0 27 56 1 1 0 0 0 29 35 2 0 0 0 0 29 36 1 0 0 0 0 31 37 2 0 0 0 0 38 31 1 0 0 0 0 39 33 1 0 0 0 0 40 34 1 0 0 0 0 41 36 1 0 0 0 0 38 42 1 1 0 0 0 43 38 1 0 0 0 0 39 44 1 6 0 0 0 39 45 1 1 0 0 0 46 39 1 0 0 0 0 46 40 1 0 0 0 0 40 47 1 1 0 0 0 41 48 1 6 0 0 0 49 41 1 0 0 0 0 49 43 1 0 0 0 0 43 50 1 1 0 0 0 44 51 1 0 0 0 0 46 52 1 6 0 0 0 48 53 1 0 0 0 0 49 54 1 6 0 0 0 49 55 1 1 0 0 0 M END " A macrolide antibiotic, produced by Streptomyces erythreus. It is the lauryl sulfate salt of the propionic ester of erythromycin. This erythromycin salt acts primarily as a bacteriostatic agent. In sensitive organisms, it inhibits protein synthesis by binding to 50S ribosomal subunits. This binding process inhibits peptidyl transferase activity and interferes with translocation of amino acids during translation and assembly of proteins. f 0 37 3 0 0 3 10 NA 15 4 InChI=1S/C40H71NO14/c1-15-27-40(11,48)33(44)22(5)30(43)20(3)18-38(9,47)35(55-37-32(53-28(42)16-2)26(41(12)13)17-21(4)50-37)23(6)31(24(7)36(46)52-27)54-29-19-39(10,49-14)34(45)25(8)51-29/h20-27,29,31-35,37,44-45,47-48H,15-19H2,1-14H3/t20-,21-,22+,23+,24-,25+,26+,27-,29+,31+,32-,33-,34+,35-,37+,38-,39-,40-/m1/s1 CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2OC(=O)CC)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O 17 TYQXKHPOXXXCTP-CSLYCKPJSA-N OFM 3657 C18H24I3N3O8 791.116 1473 -2.31 -3.15 107793-72-6 179.66 3 ioxilan io- " -INDIGO-08151712112D 32 32 0 0 0 0 0 0 0 0999 V2000 -0.3562 -4.7085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -5.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -5.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -4.7085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -4.7085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -5.9470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -5.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -3.8835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.2120 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.2120 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2141 -4.7085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -0.7370 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9306 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9306 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 2 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 19 24 2 0 0 0 0 20 25 1 0 0 0 0 23 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 M END " f 6 9 3 0 3 3 11 NA 11 7 InChI=1S/C18H24I3N3O8/c1-8(28)24(5-10(30)7-27)16-14(20)11(17(31)22-2-3-25)13(19)12(15(16)21)18(32)23-4-9(29)6-26/h9-10,25-27,29-30H,2-7H2,1H3,(H,22,31)(H,23,32) CC(=O)N(CC(O)CO)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCCO)=C1I 12 UUMLTINZBQPNGF-UHFFFAOYSA-N OFM 3658 C18H24I3N3O8 791.116 1468 -1.67 -3.34 73334-07-3 168.66 3 iopromide io- " -INDIGO-08151712112D 32 32 0 0 0 0 0 0 0 0999 V2000 1.4278 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1427 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4278 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7129 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8576 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1427 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7129 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5725 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7374 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4278 -3.2140 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2874 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5725 -2.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4319 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0044 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1468 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4319 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4319 -3.2140 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -4.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8617 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -4.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -5.2768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5766 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -4.4513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2915 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5766 -2.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8617 -4.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0064 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 20 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 M END " f 6 9 3 0 3 3 11 NA 11 6 InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29) COCC(=O)NC1=C(I)C(C(=O)N(C)CC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I 12 DGAIEPBNLOQYER-UHFFFAOYSA-N OFP 3659 C46H56N4O8 792.974 219 5.19 -5.01 38390-45-3 133.87 3 anhydrovinblastine -vin- " -INDIGO-08151712112D 61 69 0 0 0 0 0 0 0 0999 V2000 3.6593 -4.6238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3740 -4.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9446 -4.2122 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2300 -3.7965 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9446 -5.0436 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6572 -3.7965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5174 -4.2122 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2300 -2.9651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6593 -5.4552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2300 -5.4593 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6572 -2.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5174 -5.0436 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0921 -4.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8048 -3.7965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8048 -2.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9446 -2.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4845 -5.4552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2300 -6.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9446 -5.8708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8048 -5.4593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0921 -5.0436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6205 -3.7965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8961 -4.7405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8961 -6.1698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9467 -6.6961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5153 -6.6961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8048 -6.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6205 -5.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3331 -4.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6613 -6.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3331 -5.0436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3331 -2.4880 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0477 -5.4552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5289 -3.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0457 -2.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6205 -2.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7624 -5.0436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2436 -2.7788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5289 -4.0156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0457 -1.2409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7603 -2.4880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -2.5494 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9583 -3.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4730 -1.2409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3331 -0.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4730 -2.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4177 -1.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7454 -2.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1856 -0.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6205 -1.2409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1856 -2.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0328 -0.7372 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0 1.1611 -1.7160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8982 -1.2409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8982 -2.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8355 -0.9440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8757 -1.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5924 -1.7160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5153 -3.3829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5174 -5.8688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1966 -3.3501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 6 0 0 0 4 3 1 0 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 7 4 1 0 0 0 0 4 8 1 0 0 0 0 4 59 1 6 0 0 0 5 9 1 1 0 0 0 10 5 1 0 0 0 0 6 11 2 0 0 0 0 12 7 1 0 0 0 0 7 13 1 6 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 12 10 1 0 0 0 0 10 18 1 6 0 0 0 10 19 1 1 0 0 0 11 16 1 0 0 0 0 12 20 1 0 0 0 0 12 60 1 1 0 0 0 13 21 1 0 0 0 0 13 22 2 0 0 0 0 14 15 1 0 0 0 0 17 23 1 0 0 0 0 17 24 2 0 0 0 0 18 25 1 0 0 0 0 18 26 2 0 0 0 0 20 21 1 0 0 0 0 20 27 1 0 0 0 0 21 28 2 0 0 0 0 22 29 1 0 0 0 0 25 30 1 0 0 0 0 28 31 1 0 0 0 0 29 31 2 0 0 0 0 32 29 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 1 0 0 0 32 35 1 0 0 0 0 32 36 1 0 0 0 0 33 37 1 0 0 0 0 34 38 1 0 0 0 0 34 39 2 0 0 0 0 35 40 2 0 0 0 0 35 41 1 0 0 0 0 42 36 1 0 0 0 0 38 43 1 0 0 0 0 40 44 1 0 0 0 0 40 45 1 0 0 0 0 41 46 1 0 0 0 0 42 47 1 0 0 0 0 42 48 1 0 0 0 0 42 61 1 6 0 0 0 44 46 1 0 0 0 0 44 49 2 0 0 0 0 45 50 1 0 0 0 0 46 51 2 0 0 0 0 48 53 2 0 0 0 0 49 54 1 0 0 0 0 52 50 1 0 0 0 0 51 55 1 0 0 0 0 52 47 1 6 0 0 0 52 56 1 0 0 0 0 53 56 1 0 0 0 0 53 57 1 0 0 0 0 54 55 2 0 0 0 0 57 58 1 0 0 0 0 M END " f 14 25 7 0 0 3 10 NA 12 2 InChI=1S/C46H56N4O8/c1-8-28-21-29-24-45(41(52)56-6,37-31(15-19-49(25-28)26-29)30-13-10-11-14-34(30)47-37)33-22-32-35(23-36(33)55-5)48(4)39-44(32)17-20-50-18-12-16-43(9-2,38(44)50)40(58-27(3)51)46(39,54)42(53)57-7/h10-14,16,21-23,29,38-40,47,54H,8-9,15,17-20,24-26H2,1-7H3/t29-,38-,39+,40+,43+,44+,45-,46-/m0/s1 CCC1=C[C@@H]2C[N@](C1)CCC1=C(NC3=CC=CC=C13)[C@@](C2)(C(=O)OC)C1=C(OC)C=C2N(C)[C@@H]3[C@]4(CCN5CC=C[C@](CC)([C@@H]45)[C@@H](OC(C)=O)[C@]3(O)C(=O)OC)C2=C1 49 FFRFGVHNKJYNOV-ZCIMLLHDSA-N 3661 C20H10Br4O10S2 794.03 2531 -0.14 -5 71-67-0 175.5 1 sulfobromophthalein " -INDIGO-08151712112D 36 39 0 0 0 0 0 0 0 0999 V2000 -1.7891 -4.0368 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.7891 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0747 -2.7983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5056 -2.7983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3541 -2.7983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0747 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2200 -3.2119 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.5056 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3541 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0768 -3.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8430 -5.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7891 -1.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2200 -1.5619 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0747 -4.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7912 -2.7861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5574 -5.5682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1286 -5.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -0.7369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7891 -0.7369 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.7912 -4.4360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5036 -3.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5574 -6.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1286 -6.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7912 -5.2610 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5036 -4.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2719 -6.8066 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8430 -6.8066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2149 -5.9672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6161 -5.2610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0829 -5.6847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2180 -4.4360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6833 -7.5211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8584 -7.5211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9802 -6.3808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8430 -7.6316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 19 2 0 0 0 0 13 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 2 0 0 0 0 17 23 1 0 0 0 0 18 24 2 0 0 0 0 21 25 1 0 0 0 0 21 26 2 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 23 28 2 0 0 0 0 24 28 1 0 0 0 0 25 29 2 0 0 0 0 25 30 2 0 0 0 0 25 31 1 0 0 0 0 26 32 1 0 0 0 0 27 33 2 0 0 0 0 27 34 2 0 0 0 0 27 35 1 0 0 0 0 28 36 1 0 0 0 0 M END " A phenolphthalein that is used as a diagnostic aid in hepatic function determination. f 18 1 1 0 4 1 4 NA 10 4 InChI=1S/C20H10Br4O10S2/c21-15-13-14(16(22)18(24)17(15)23)20(34-19(13)27,7-1-3-9(25)11(5-7)35(28,29)30)8-2-4-10(26)12(6-8)36(31,32)33/h1-6,25-26H,(H,28,29,30)(H,31,32,33) OC1=C(C=C(C=C1)C1(OC(=O)C2=C1C(Br)=C(Br)C(Br)=C2Br)C1=CC(=C(O)C=C1)S(O)(=O)=O)S(O)(=O)=O 27 OHTXTCNTQJFRIG-UHFFFAOYSA-N 3663 C40H58N4 594.931 3030 3.09 -9.15 52951-36-7 31.82 1 bisdequalinium chloride " -INDIGO-08151712112D 44 48 0 0 0 0 0 0 0 0999 V2000 -2.4318 -3.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1456 -3.4073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8593 -3.8225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1456 -2.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5711 -3.4073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8593 -4.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8593 -2.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5711 -2.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2828 -3.8225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1456 -5.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8593 -1.3294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2828 -2.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9946 -3.4073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4338 -4.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1456 -0.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9946 -2.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7221 -5.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4338 -1.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0103 -4.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7221 -0.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0083 -4.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0103 -1.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7200 -5.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4172 -0.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4318 -4.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4131 -0.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1435 -5.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0083 -1.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8553 -4.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7200 -0.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8553 -3.8225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4318 -1.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5670 -3.4073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1435 -3.4073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1435 -0.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5670 -2.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2787 -3.8225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4297 -3.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1435 -2.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8553 -1.3294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8553 -2.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2787 -2.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9925 -3.4073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9925 -2.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 2 0 0 0 0 32 35 1 0 0 0 0 33 36 1 0 0 0 0 33 37 2 0 0 0 0 34 38 1 0 0 0 0 34 39 1 0 0 0 0 35 40 1 0 0 0 0 36 41 1 0 0 0 0 36 42 2 0 0 0 0 37 43 1 0 0 0 0 39 41 2 0 0 0 0 40 41 1 0 0 0 0 42 44 1 0 0 0 0 43 44 2 0 0 0 0 M CHG 2 3 1 31 1 M END " f 18 22 0 0 0 0 0 NA 4 2 InChI=1S/C40H56N4/c1-33-31-37-35-23-15-17-25-39(35)43(33)29-21-13-9-5-6-10-14-22-30-44-34(2)32-38(36-24-16-18-26-40(36)44)42-28-20-12-8-4-3-7-11-19-27-41-37/h15-18,23-26,31-32H,3-14,19-22,27-30H2,1-2H3/p+2/b41-37+,42-38+ CC1=[N+]2CCCCCCCCCC[N+]3=C(C)C=C(NCCCCCCCCCCNC(=C1)C1=CC=CC=C21)C1=C3C=CC=C1 26 ZFWYZPJOMMIRAM-WWUXXHOVSA-P 3664 C44H69NO12 804.031 2552 5.78 -5.3 104987-11-3 178.36 3 tacrolimus 83 -rolimus " -INDIGO-08151712112D 59 62 0 0 0 0 0 0 0 0999 V2000 -4.5375 -4.1544 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2520 -4.5670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2520 -5.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5375 -5.8045 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8230 -5.3920 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8230 -4.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5375 -6.6295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9664 -4.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5375 -3.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2520 -3.7419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2520 -2.9169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2520 -2.0919 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2520 -0.4419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9664 -0.8544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9664 -1.6794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5375 -1.6794 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5375 -0.8544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1086 -1.6794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3941 -2.0919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1086 -0.8544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6796 -0.8544 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9652 -0.4419 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8629 0.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6349 -0.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7300 0.9251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2729 0.3426 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4397 1.5094 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6532 0.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0698 0.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0594 1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6428 1.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4501 0.4990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0231 2.0927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2507 -0.8544 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4638 -0.4419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2507 -1.6794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1783 -0.8544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8927 -0.4419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1783 -1.6794 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8927 -2.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4638 -2.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4638 -2.9169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1783 -3.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2507 -3.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2507 -4.1544 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9652 -4.5669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4638 -4.5669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9652 -5.3919 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2507 -5.8044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2507 -6.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8230 -7.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6072 -1.6794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3217 -2.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6636 -0.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5375 -4.9794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8230 -6.2170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5375 -2.5044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9652 0.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9664 -3.3294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 1 1 0 0 0 2 8 1 1 0 0 0 1 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 15 12 1 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 6 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 26 24 1 1 0 0 0 29 26 1 0 0 0 0 26 30 1 0 0 0 0 27 28 1 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 30 31 1 0 0 0 0 28 32 1 1 0 0 0 27 33 1 6 0 0 0 22 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 6 0 0 0 35 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 1 6 0 0 0 39 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 6 0 0 0 46 48 1 0 0 0 0 48 49 1 6 0 0 0 49 50 1 0 0 0 0 5 48 1 0 0 0 0 7 51 1 0 0 0 0 40 52 1 0 0 0 0 52 53 2 0 0 0 0 32 54 1 0 0 0 0 1 55 1 1 0 0 0 5 56 1 1 0 0 0 16 57 1 6 0 0 0 22 58 1 1 0 0 0 11 59 2 0 0 0 0 16 18 1 0 0 0 0 19 21 1 0 0 0 0 M END " A macrolide isolated from the culture broth of a strain of Streptomyces tsukubaensis that has strong immunosuppressive activity in vivo and prevents the activation of T-lymphocytes in response to antigenic or mitogenic stimulation in vitro. f 0 34 10 0 0 4 7 NA 13 3 InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29-,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1 CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@@H]1C)OC 28 42 QJJXYPPXXYFBGM-ZIUDIOLZSA-N OFP 3665 C30H32N2O14S5 804.89 3551 -2.53 -3.99 133-65-3 275.68 3 solasulfone " -INDIGO-08151712112D 51 54 0 0 0 0 0 0 0 0999 V2000 4.2867 -3.9121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -3.0871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -4.3256 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -4.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5661 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1608 -5.0401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9858 -5.0401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.9121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -5.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7177 -3.9121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 -3.1014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5661 -1.8629 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7177 -5.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4301 -4.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1546 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7411 -1.8629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2806 -1.4514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4301 -5.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 -3.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 -1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7083 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7083 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -1.4514 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4197 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4053 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7206 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7206 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4371 -1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4371 -3.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1495 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1495 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8660 -3.1014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5804 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -3.1137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5804 -1.8629 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -3.9387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1669 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7554 -1.8629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2949 -1.4514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -4.3502 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.0012 -4.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1587 -5.0646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9837 -5.0646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.9387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7136 -3.9387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0012 -5.1752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4301 -4.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7136 -5.5887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4301 -5.1752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 2 0 0 0 0 31 33 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 37 39 2 0 0 0 0 37 40 2 0 0 0 0 37 41 1 0 0 0 0 38 42 1 0 0 0 0 38 43 1 0 0 0 0 42 44 2 0 0 0 0 42 45 2 0 0 0 0 42 46 1 0 0 0 0 43 47 2 0 0 0 0 43 48 1 0 0 0 0 47 49 1 0 0 0 0 48 50 2 0 0 0 0 49 51 2 0 0 0 0 50 51 1 0 0 0 0 M END " used in drug therapy of leprosy; structure f 24 6 0 0 0 0 16 NA 16 6 InChI=1S/C30H32N2O14S5/c33-47(34,25-15-11-23(12-16-25)31-29(50(41,42)43)19-27(48(35,36)37)21-7-3-1-4-8-21)26-17-13-24(14-18-26)32-30(51(44,45)46)20-28(49(38,39)40)22-9-5-2-6-10-22/h1-18,27-32H,19-20H2,(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46) OS(=O)(=O)C(CC(C1=CC=CC=C1)S(O)(=O)=O)NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(NC(CC(C2=CC=CC=C2)S(O)(=O)=O)S(O)(=O)=O)C=C1 34 HCCUQCPVNVAHMV-UHFFFAOYSA-N 3667 C43H66O14 806.987 67 3.46 -4.82 1111-39-3 188.9 2 acetyldigitoxin " -INDIGO-08151712112D 63 70 0 0 0 0 0 0 0 0999 V2000 6.4260 -5.5866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -4.7616 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7136 -5.1772 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4260 -3.9305 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8528 -4.7616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -4.7616 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7136 -6.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -3.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1404 -3.5129 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7136 -3.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8528 -3.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2888 -5.1772 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0012 -3.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -6.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1404 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2888 -4.3522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2888 -6.0084 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5764 -4.7616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8221 -2.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4854 -2.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5764 -6.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8640 -5.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5847 -1.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7535 -1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8640 -6.0084 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2786 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1495 -6.4219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4350 -6.0084 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7206 -6.4219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4350 -5.1834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0061 -6.0084 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7206 -4.7719 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7104 -6.4219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0061 -5.1834 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7206 -3.9469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7104 -4.7719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -5.1834 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1372 -4.7719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -6.0084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8537 -5.1834 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1372 -6.4219 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5682 -4.7719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8537 -6.0084 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1372 -7.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5682 -6.4219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2826 -6.0084 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9950 -6.4219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2826 -5.1834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7115 -6.0084 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9950 -4.7719 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4260 -6.4219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7115 -5.1834 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9950 -3.9469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1404 -6.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4260 -4.7719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8549 -6.4219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1404 -5.1834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7136 -4.3522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -5.5866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2888 -6.8334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4350 -6.8334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7104 -5.5969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2826 -6.8334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 58 1 1 0 0 0 4 8 1 1 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 12 6 1 0 0 0 0 6 13 1 0 0 0 0 6 59 1 6 0 0 0 7 14 1 0 0 0 0 9 11 1 1 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 12 16 1 1 0 0 0 17 12 1 0 0 0 0 12 18 1 0 0 0 0 17 14 1 0 0 0 0 15 19 1 0 0 0 0 15 20 2 0 0 0 0 17 21 1 0 0 0 0 17 60 1 1 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 25 21 1 0 0 0 0 25 22 1 0 0 0 0 23 24 1 0 0 0 0 24 26 2 0 0 0 0 25 27 1 1 0 0 0 28 27 1 1 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 61 1 6 0 0 0 31 29 1 0 0 0 0 32 30 1 0 0 0 0 31 33 1 6 0 0 0 31 34 1 0 0 0 0 34 32 1 0 0 0 0 32 35 1 1 0 0 0 34 36 1 6 0 0 0 37 36 1 6 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 62 1 1 0 0 0 40 38 1 0 0 0 0 41 39 1 0 0 0 0 40 42 1 1 0 0 0 43 40 1 0 0 0 0 41 43 1 0 0 0 0 41 44 1 6 0 0 0 43 45 1 1 0 0 0 46 45 1 1 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 46 63 1 6 0 0 0 49 47 1 0 0 0 0 50 48 1 0 0 0 0 49 51 1 6 0 0 0 52 49 1 0 0 0 0 52 50 1 0 0 0 0 50 53 1 1 0 0 0 51 54 1 0 0 0 0 52 55 1 6 0 0 0 54 56 1 0 0 0 0 54 57 2 0 0 0 0 M END " Cardioactive derivatives of lanatoside A or of DIGITOXIN. They are used for fast digitalization in congestive heart failure. f 0 39 4 0 0 2 9 NA 14 4 InChI=1S/C43H66O14/c1-21-38(48)33(54-24(4)44)19-37(51-21)57-40-23(3)53-36(18-32(40)46)56-39-22(2)52-35(17-31(39)45)55-27-9-12-41(5)26(16-27)7-8-30-29(41)10-13-42(6)28(11-14-43(30,42)49)25-15-34(47)50-20-25/h15,21-23,26-33,35-40,45-46,48-49H,7-14,16-20H2,1-6H3/t21-,22-,23-,26-,27+,28-,29+,30-,31+,32+,33+,35+,36+,37+,38-,39-,40-,41+,42-,43+/m1/s1 C[C@H]1O[C@H](C[C@H](OC(C)=O)[C@@H]1O)O[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C3)O[C@@H]2C)O[C@@H]1C 39 HPMZBILYSWLILX-UMDUKNJSSA-N OFM 3668 C18H24I3N3O9 807.115 1471 -2.73 -2.89 87771-40-2 199.89 3 ioversol 4 io- " -INDIGO-08151712112D 33 33 0 0 0 0 0 0 0 0999 V2000 0.0000 -4.0395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -4.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -4.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -4.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -5.2768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -4.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7129 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -4.4513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -4.4513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4278 -3.2140 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.7129 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4319 -3.2140 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4278 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4319 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1427 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4278 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7374 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -2.1468 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4319 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8576 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8617 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5725 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5766 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2874 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5725 -2.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2915 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5766 -2.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0043 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0064 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 13 16 1 0 0 0 0 13 17 2 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 23 2 0 0 0 0 19 24 1 0 0 0 0 22 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 30 33 1 0 0 0 0 M END " f 6 9 3 0 3 3 12 NA 12 8 InChI=1S/C18H24I3N3O9/c19-13-11(17(32)22-3-8(29)5-26)14(20)16(24(1-2-25)10(31)7-28)15(21)12(13)18(33)23-4-9(30)6-27/h8-9,25-30H,1-7H2,(H,22,32)(H,23,33) OCCN(C(=O)CO)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I 12 2 AMDBBAQNWSUWGN-UHFFFAOYSA-N OFP 3731 C45H69N11O12S 988.17 495 0.82 -4.57 37025-55-1 362.51 3 carbetocin -tocin " -INDIGO-08151712112D 70 72 0 0 0 0 0 0 0 0999 V2000 -0.5491 3.1692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3776 3.9762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8486 2.8721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9033 0.9611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1733 -1.2049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0090 -1.1627 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0640 2.6172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3337 2.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5053 2.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8922 1.5553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6221 -0.6107 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6584 6.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4506 0.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0637 0.7483 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4068 -0.8656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5783 -1.6726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7609 -2.0082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9043 -1.5957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0477 -2.0082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0199 -0.3136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7937 -1.4177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0201 3.6791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8738 7.2462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0345 5.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8192 5.3352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4323 5.8872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2607 6.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5786 5.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4761 6.9491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1370 6.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4070 4.2311 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8047 3.9340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2902 1.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2463 2.5750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8594 2.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4617 2.3201 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2025 3.6369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4178 3.3820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5055 1.2582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3448 -0.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5163 0.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6879 1.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4725 1.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0856 0.9189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6440 2.2779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7317 0.1541 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1294 -0.1430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7756 -0.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2171 -2.2668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8302 -2.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6149 -2.5639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6587 -3.6258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3887 -1.4598 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9471 -0.1008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0464 -1.5957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3320 -2.0082 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2457 -2.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4388 -3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0263 -2.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0464 -0.7707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1898 -2.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1898 0.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4754 -0.7707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4754 -1.5957 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9043 -0.7707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1898 -0.3582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1898 -2.8332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3333 -1.5957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6188 -2.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3333 -0.7707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 22 3 1 0 0 0 0 33 4 1 0 0 0 0 40 5 1 0 0 0 0 48 6 1 0 0 0 0 1 7 2 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 23 12 1 0 0 0 0 11 13 1 1 0 0 0 10 14 1 0 0 0 0 14 13 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 55 17 1 0 0 0 0 61 18 1 0 0 0 0 68 19 1 0 0 0 0 15 20 2 0 0 0 0 11 21 1 1 0 0 0 31 2 1 1 0 0 0 31 28 1 0 0 0 0 28 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 23 1 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 24 30 1 0 0 0 0 31 22 1 0 0 0 0 22 32 2 0 0 0 0 37 38 1 0 0 0 0 38 34 1 0 0 0 0 34 35 1 6 0 0 0 34 36 1 0 0 0 0 36 3 1 1 0 0 0 36 33 1 0 0 0 0 33 39 2 0 0 0 0 46 4 1 1 0 0 0 46 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 2 0 0 0 0 46 40 1 0 0 0 0 40 47 2 0 0 0 0 53 5 1 1 0 0 0 53 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 2 0 0 0 0 53 48 1 0 0 0 0 48 54 2 0 0 0 0 60 55 2 0 0 0 0 56 55 1 1 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 16 1 0 0 0 0 56 16 1 0 0 0 0 65 66 1 0 0 0 0 66 62 1 0 0 0 0 66 63 1 0 0 0 0 63 64 1 0 0 0 0 64 17 1 6 0 0 0 64 61 1 0 0 0 0 61 67 2 0 0 0 0 18 69 1 0 0 0 0 69 68 1 0 0 0 0 68 70 2 0 0 0 0 M END " carbetocin selectively binds to oxytocin receptors in the smooth muscle of the uterus, stimulates rhythmic contractions of the uterus, increases the frequency of existing contractions, and raises the tone of the uterus musculature f 6 28 11 0 0 11 18 NA 23 10 InChI=1S/C45H69N11O12S/c1-6-25(4)38-44(66)51-28(15-16-34(46)57)40(62)52-31(21-35(47)58)41(63)54-32(23-69-18-8-10-37(60)50-30(42(64)55-38)20-26-11-13-27(68-5)14-12-26)45(67)56-17-7-9-33(56)43(65)53-29(19-24(2)3)39(61)49-22-36(48)59/h11-14,24-25,28-33,38H,6-10,15-23H2,1-5H3,(H2,46,57)(H2,47,58)(H2,48,59)(H,49,61)(H,50,60)(H,51,66)(H,52,62)(H,53,65)(H,54,63)(H,55,64)/t25-,28-,29-,30-,31-,32-,33-,38-/m0/s1 CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2=CC=C(OC)C=C2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O 33 NSTRIRCPWQHTIA-DTRKZRJBSA-N 3669 C43H53NO14 807.89 939 3.23 -4.8 114977-28-5 224.45 2 docetaxel 50 -taxel " -INDIGO-08151712112D 60 65 0 0 0 0 0 0 0 0999 V2000 3.3307 -4.4464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3307 -5.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 -3.8548 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0452 -5.7689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6183 -5.7689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1956 -3.4413 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6102 -3.4413 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3174 -4.5692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4382 -4.4751 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1956 -2.6163 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0299 -4.1516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6102 -2.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4382 -5.3001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5476 -4.0349 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7013 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 -2.2048 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7841 -1.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7237 -5.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5476 -4.8599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9612 -3.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7226 -4.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0472 -1.3921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7841 -1.0441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9591 -1.9039 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7237 -6.5366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0092 -5.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2774 -3.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3849 -2.9847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5476 -2.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3112 -3.3266 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5456 -1.1894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0092 -4.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2948 -5.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7226 -2.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4033 -2.9151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2948 -4.0615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4197 -5.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3234 -1.8977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1177 -3.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4197 -4.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8322 -2.9151 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1177 -4.1516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5467 -3.3266 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8322 -2.0901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5467 -4.1516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2632 -2.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2632 -4.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2632 -2.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9756 -3.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9776 -4.1516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2632 -5.3902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9756 -1.6766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6921 -2.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6921 -4.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6921 -2.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4065 -4.1516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6921 -5.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4065 -4.9766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9101 -3.0298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4065 -3.2284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 1 1 6 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 9 6 1 0 0 0 0 6 10 1 0 0 0 0 6 59 1 6 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 60 1 6 0 0 0 8 11 1 0 0 0 0 9 13 1 6 0 0 0 14 9 1 0 0 0 0 10 15 1 1 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 16 12 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 1 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 16 22 1 1 0 0 0 17 23 2 0 0 0 0 24 17 1 0 0 0 0 18 25 2 0 0 0 0 18 26 1 0 0 0 0 20 27 1 0 0 0 0 20 28 1 0 0 0 0 20 29 1 0 0 0 0 30 21 1 0 0 0 0 24 29 1 0 0 0 0 24 31 1 1 0 0 0 26 32 2 0 0 0 0 26 33 1 0 0 0 0 29 34 2 0 0 0 0 30 34 1 0 0 0 0 30 35 1 6 0 0 0 32 36 1 0 0 0 0 33 37 2 0 0 0 0 34 38 1 0 0 0 0 35 39 1 0 0 0 0 36 40 2 0 0 0 0 37 40 1 0 0 0 0 41 39 1 0 0 0 0 39 42 2 0 0 0 0 41 43 1 0 0 0 0 41 44 1 1 0 0 0 43 45 1 1 0 0 0 43 46 1 0 0 0 0 45 47 1 0 0 0 0 46 48 2 0 0 0 0 46 49 1 0 0 0 0 47 50 1 0 0 0 0 47 51 2 0 0 0 0 48 52 1 0 0 0 0 49 53 2 0 0 0 0 50 54 1 0 0 0 0 52 55 2 0 0 0 0 53 55 1 0 0 0 0 54 56 1 0 0 0 0 54 57 1 0 0 0 0 54 58 1 0 0 0 0 M END " A semisynthetic analog of PACLITAXEL used in the treatment of locally advanced or metastatic BREAST NEOPLASMS and NON-SMALL CELL LUNG CANCER. f 12 24 7 0 0 5 13 NA 15 5 InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]1(C)[C@@H]2[C@H](OC(=O)C2=CC=CC=C2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C3=CC=CC=C3)C(C)=C([C@@H](O)C1=O)C2(C)C 41 26 ZDZOTLJHXYCWBA-VCVYQWHSSA-N OFP 3670 C43H68ClNO11 810.46 2168 7.1 -5.73 137071-32-0 158.13 3 pimecrolimus 11 -rolimus " -INDIGO-08151712112D 58 61 0 0 0 0 0 0 0 0999 V2000 -3.2141 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2141 -2.7985 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5016 -3.2079 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9285 -3.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -2.7985 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9285 -4.0329 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2161 -4.4485 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7001 -3.4024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6430 -4.4464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7001 -4.2274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.5620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9347 -5.6870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -6.0985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -6.5120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -6.9235 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2161 -6.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6044 -2.1579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -6.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -7.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -7.7465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -2.7923 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0727 -7.3370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -6.9235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -8.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -3.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.2018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -6.5079 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3603 -2.7923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -2.7903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -4.0268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -6.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -5.6870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0707 -4.4485 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7851 -6.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -7.7465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4401 -5.4721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4872 -3.8651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -6.9215 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4996 -7.7465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -6.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -8.1580 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9285 -6.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -8.9830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9285 -7.7465 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5016 -9.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6430 -8.1580 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -6.0985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.3829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 6 0 0 0 4 3 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 7 4 1 0 0 0 0 4 58 1 6 0 0 0 8 5 1 0 0 0 0 9 6 1 0 0 0 0 7 10 1 6 0 0 0 7 11 1 0 0 0 0 9 8 1 0 0 0 0 8 12 1 6 0 0 0 9 13 1 6 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 16 11 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 16 19 1 1 0 0 0 16 20 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 20 23 1 0 0 0 0 24 22 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 23 27 2 0 0 0 0 24 28 1 0 0 0 0 24 29 1 0 0 0 0 24 57 1 1 0 0 0 25 30 1 0 0 0 0 31 27 1 0 0 0 0 28 32 2 0 0 0 0 28 33 1 0 0 0 0 29 34 1 0 0 0 0 30 34 1 0 0 0 0 31 35 1 6 0 0 0 31 36 1 0 0 0 0 37 33 1 0 0 0 0 35 38 1 0 0 0 0 36 39 2 0 0 0 0 36 40 1 0 0 0 0 37 41 1 1 0 0 0 42 37 1 0 0 0 0 43 40 1 0 0 0 0 41 44 2 0 0 0 0 41 45 1 0 0 0 0 43 42 1 0 0 0 0 42 46 1 6 0 0 0 43 47 1 1 0 0 0 48 44 1 6 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 51 49 1 0 0 0 0 50 52 1 0 0 0 0 51 53 1 6 0 0 0 54 51 1 0 0 0 0 54 52 1 0 0 0 0 53 55 1 0 0 0 0 54 56 1 6 0 0 0 M END " an ascomycin derivative; mechanism of action involves calcineurin inhibition, blockage of T cell activation, blocking signal transduction pathways in T cells, and inhibition of the synthesis of inflammatory cytokines, specifically Th1- and Th2-type cytokines f 0 35 8 0 1 4 6 NA 12 2 InChI=1S/C43H68ClNO11/c1-10-30-18-24(2)17-25(3)19-36(53-8)39-37(54-9)21-27(5)43(51,56-39)40(48)41(49)45-16-12-11-13-32(45)42(50)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-31(44)35(22-29)52-7/h18,20,25,27-33,35-39,46,51H,10-17,19,21-23H2,1-9H3/b24-18+,26-20+/t25-,27+,28+,29-,30+,31-,32-,33-,35+,36-,37-,38+,39+,43+/m0/s1 CC[C@@H]1\C=C(C)\C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)C(\C)=C\[C@@H]1CC[C@H](Cl)[C@@H](C1)OC 27 6 KASDHRXLYQOAKZ-XDSKOBMDSA-N OFP 3671 C42H30N6O12 810.732 1445 2.42 -4.67 6556-11-2 235.14 2 inositol nicotinate 2 " -INDIGO-08151712112D 60 66 0 0 0 0 0 0 0 0999 V2000 1.4248 -5.1220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -4.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -5.5355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7104 -3.8855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -3.8855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -5.1220 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7104 -6.3605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1393 -3.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 -4.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7186 -5.5355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4248 -6.7720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -6.7720 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8537 -2.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5682 -3.8855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2958 -3.3839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7186 -6.3605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1393 -6.3605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -7.5970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5682 -3.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0082 -2.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -6.7842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -5.5355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 -6.7720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7104 -8.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0082 -2.1454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7227 -3.3839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -6.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 -7.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -6.3605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -7.6092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7104 -8.8457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7227 -4.2089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4392 -2.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -5.5457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8537 -6.7842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -8.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2826 -6.7720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -9.2592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0061 -9.2592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4392 -4.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1516 -3.3839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8537 -7.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 -6.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2826 -7.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4228 -10.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 -10.0842 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1516 -4.2089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 -8.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2826 -6.7842 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7083 -10.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2826 -7.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 1 1 1 0 0 0 3 6 1 0 0 0 0 7 3 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 6 0 0 0 11 6 1 0 0 0 0 7 12 1 6 0 0 0 13 7 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 6 0 0 0 18 11 1 0 0 0 0 12 19 1 0 0 0 0 13 18 1 0 0 0 0 13 20 1 1 0 0 0 14 21 1 0 0 0 0 15 21 2 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 18 25 1 6 0 0 0 19 26 2 0 0 0 0 19 27 1 0 0 0 0 20 28 1 0 0 0 0 23 29 1 0 0 0 0 23 30 2 0 0 0 0 24 31 2 0 0 0 0 24 32 1 0 0 0 0 25 33 1 0 0 0 0 27 34 1 0 0 0 0 27 35 2 0 0 0 0 28 36 2 0 0 0 0 28 37 1 0 0 0 0 29 38 2 0 0 0 0 30 39 1 0 0 0 0 32 40 1 0 0 0 0 32 41 2 0 0 0 0 33 42 2 0 0 0 0 33 43 1 0 0 0 0 34 44 2 0 0 0 0 35 45 1 0 0 0 0 37 46 1 0 0 0 0 37 47 2 0 0 0 0 38 48 1 0 0 0 0 39 48 2 0 0 0 0 40 49 2 0 0 0 0 41 50 1 0 0 0 0 43 51 1 0 0 0 0 43 52 2 0 0 0 0 44 53 1 0 0 0 0 45 53 2 0 0 0 0 46 54 2 0 0 0 0 47 55 1 0 0 0 0 49 56 1 0 0 0 0 50 56 2 0 0 0 0 51 57 2 0 0 0 0 52 58 1 0 0 0 0 54 59 1 0 0 0 0 55 59 2 0 0 0 0 57 60 1 0 0 0 0 58 60 2 0 0 0 0 M END " f 30 6 6 0 0 6 18 NA 18 0 InChI=1S/C42H30N6O12/c49-37(25-7-1-13-43-19-25)55-31-32(56-38(50)26-8-2-14-44-20-26)34(58-40(52)28-10-4-16-46-22-28)36(60-42(54)30-12-6-18-48-24-30)35(59-41(53)29-11-5-17-47-23-29)33(31)57-39(51)27-9-3-15-45-21-27/h1-24,31-36H/t31-,32-,33-,34+,35-,36- O=C(O[C@H]1[C@H](OC(=O)C2=CN=CC=C2)[C@@H](OC(=O)C2=CN=CC=C2)[C@H](OC(=O)C2=CN=CC=C2)[C@H](OC(=O)C2=CN=CC=C2)[C@@H]1OC(=O)C1=CN=CC=C1)C1=CN=CC=C1 52 2 MFZCIDXOLLEMOO-GYSGTQPESA-N 3673 C46H58N4O9 810.989 2823 4.3 -4.68 865-21-4 154.1 3 vinblastine 1 vin- " -INDIGO-08151712112D 62 70 0 0 0 0 0 0 0 0999 V2000 3.6593 -4.6238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3740 -4.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9447 -4.2122 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2300 -3.7965 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9447 -5.0436 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6573 -3.7965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5174 -4.2122 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2300 -2.9651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6593 -5.4552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2300 -5.4593 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6573 -2.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5174 -5.0436 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0921 -4.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8048 -3.7965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8048 -2.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9447 -2.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4846 -5.4552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2300 -6.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9447 -5.8709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8048 -5.4593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0921 -5.0436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6205 -3.7965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8961 -4.7405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8961 -6.1698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9467 -6.6961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5153 -6.6961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8048 -6.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6205 -5.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3331 -4.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6614 -6.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3331 -5.0436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3331 -2.4880 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0477 -5.4552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5290 -3.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0457 -2.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6205 -2.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7624 -5.0436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2436 -2.7788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5290 -4.0156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0457 -1.2409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7604 -2.4880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -2.5494 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9583 -3.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4730 -1.2409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3331 -0.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4730 -2.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4177 -1.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7454 -2.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1856 -0.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6205 -1.2409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1856 -2.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0328 -0.7372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1611 -1.7160 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8982 -1.2409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8982 -2.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8355 -0.9440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8757 -1.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7344 -2.3098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5924 -1.7160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5153 -3.3829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5174 -5.8688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1966 -3.3501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 6 0 0 0 4 3 1 0 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 7 4 1 0 0 0 0 4 8 1 0 0 0 0 4 60 1 6 0 0 0 5 9 1 1 0 0 0 10 5 1 0 0 0 0 6 11 2 0 0 0 0 12 7 1 0 0 0 0 7 13 1 6 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 12 10 1 0 0 0 0 10 18 1 6 0 0 0 10 19 1 1 0 0 0 11 16 1 0 0 0 0 12 20 1 0 0 0 0 12 61 1 1 0 0 0 13 21 1 0 0 0 0 13 22 2 0 0 0 0 14 15 1 0 0 0 0 17 23 1 0 0 0 0 17 24 2 0 0 0 0 18 25 1 0 0 0 0 18 26 2 0 0 0 0 20 21 1 0 0 0 0 20 27 1 0 0 0 0 21 28 2 0 0 0 0 22 29 1 0 0 0 0 25 30 1 0 0 0 0 28 31 1 0 0 0 0 29 31 2 0 0 0 0 32 29 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 1 0 0 0 32 35 1 0 0 0 0 32 36 1 0 0 0 0 33 37 1 0 0 0 0 34 38 1 0 0 0 0 34 39 2 0 0 0 0 35 40 2 0 0 0 0 35 41 1 0 0 0 0 42 36 1 0 0 0 0 38 43 1 0 0 0 0 40 44 1 0 0 0 0 40 45 1 0 0 0 0 41 46 1 0 0 0 0 42 47 1 0 0 0 0 42 48 1 0 0 0 0 42 62 1 6 0 0 0 44 46 1 0 0 0 0 44 49 2 0 0 0 0 45 50 1 0 0 0 0 46 51 2 0 0 0 0 53 48 1 0 0 0 0 49 54 1 0 0 0 0 52 50 1 0 0 0 0 51 55 1 0 0 0 0 52 47 1 0 0 0 0 52 56 1 0 0 0 0 53 56 1 0 0 0 0 53 57 1 6 0 0 0 53 58 1 1 0 0 0 54 55 2 0 0 0 0 57 59 1 0 0 0 0 M END " Antitumor alkaloid isolated from Vinca rosea. (Merck, 11th ed.) f 14 27 5 0 0 3 10 NA 13 3 InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37-,38+,39+,42-,43+,44+,45-,46-/m0/s1 CC[C@]1(O)C[C@@H]2CN(C1)CCC1=C(NC3=CC=CC=C13)[C@@](C2)(C(=O)OC)C1=C(OC)C=C2N(C)[C@@H]3[C@]4(CCN5CC=C[C@](CC)([C@@H]45)[C@@H](OC(C)=O)[C@]3(O)C(=O)OC)C2=C1 49 1 JXLYSJRDGCGARV-CFWMRBGOSA-N OFP 3674 C42H53NO15 811.878 80 3.37 -3.57 57576-44-0 217.05 2 aclarubicin -rubicin " -INDIGO-08151712112D 61 67 0 0 0 0 0 0 0 0999 V2000 -0.3624 -11.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 -11.8874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0770 -11.8874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3624 -10.6508 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0667 -11.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0749 -10.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3501 -10.2351 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0749 -9.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 -10.6508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0647 -10.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3501 -11.0603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3501 -9.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3624 -8.9883 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7874 -8.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5020 -10.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 -10.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3624 -8.1632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 -8.1632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5020 -9.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2145 -10.6508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 -7.7496 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2145 -8.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2145 -11.4759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9270 -10.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 -8.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 -6.9244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2145 -8.1632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9270 -9.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6395 -10.6508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7813 -7.7496 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0667 -6.5129 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6395 -8.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3520 -10.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4958 -8.1632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7813 -6.9244 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0667 -5.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6395 -8.1632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3520 -9.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2124 -7.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4958 -8.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4958 -6.5129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4958 -5.6878 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7813 -5.2763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2104 -5.2742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7813 -4.4491 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2104 -4.4511 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0667 -4.0376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4958 -4.0376 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9249 -4.0376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4958 -3.2124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2104 -2.7989 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2104 -1.9737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9229 -3.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9229 -1.5622 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6395 -2.7989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9229 -0.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6395 -1.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3520 -1.5622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3624 -7.3380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7813 -6.0993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4958 -2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 5 1 0 0 0 0 4 1 1 6 0 0 0 4 6 1 0 0 0 0 7 4 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 6 0 0 0 7 11 1 1 0 0 0 7 12 1 0 0 0 0 13 8 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 13 12 1 0 0 0 0 13 17 1 1 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 21 17 1 6 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 21 59 1 1 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 24 28 1 0 0 0 0 24 29 2 0 0 0 0 30 25 1 0 0 0 0 31 26 1 0 0 0 0 28 32 2 0 0 0 0 29 33 1 0 0 0 0 30 34 1 1 0 0 0 30 35 1 0 0 0 0 35 31 1 0 0 0 0 31 36 1 1 0 0 0 32 37 1 0 0 0 0 32 38 1 0 0 0 0 33 38 2 0 0 0 0 34 39 1 0 0 0 0 34 40 1 0 0 0 0 35 41 1 1 0 0 0 42 41 1 1 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 42 60 1 6 0 0 0 45 43 1 0 0 0 0 46 44 1 0 0 0 0 45 47 1 6 0 0 0 48 45 1 0 0 0 0 48 46 1 0 0 0 0 46 49 1 6 0 0 0 48 50 1 6 0 0 0 51 50 1 6 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 51 61 1 1 0 0 0 54 52 1 0 0 0 0 53 55 1 0 0 0 0 54 56 1 1 0 0 0 54 57 1 0 0 0 0 55 57 1 0 0 0 0 57 58 2 0 0 0 0 M END " An anthracycline produced by Streptomyces galilaeus. It has potent antineoplastic activity.Aclarubicin is evaluated for the treatment of different conditions like acute myeloid leukemia, thyroid cancer, gastric cancer, lymphoma, small cell lung cancer. It is an inhibitor of topoisomerase II inhibitor being used in combination with different anticancerous drugs to obtain best therapeutic results and to reduce toxicity or side effects. f 12 26 4 0 0 4 10 NA 16 4 InChI=1S/C42H53NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24,27-31,35,39-40,45-46,49,51H,8,12-13,15-17H2,1-7H3/t18-,19-,20-,24-,27-,28-,29-,30-,31-,35-,39+,40+,42+/m0/s1 CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)N(C)C)C2=C(O)C3=C(C=C2[C@H]1C(=O)OC)C(=O)C1=CC=CC(O)=C1C3=O 37 USZYSDMBJDPRIF-SVEJIMAYSA-N 3676 C42H32N6O12 812.748 2460 2.25 -4.91 6184-06-1 235.14 2 sorbinicate -nicate " -INDIGO-08151712112D 61 66 0 0 0 0 0 0 0 0999 V2000 0.0082 -6.3604 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0082 -4.8619 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7083 -6.7719 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7226 -6.7719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7226 -4.4484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7063 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4227 -6.3604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7083 -7.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4371 -6.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -4.8742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7226 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.8496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 -6.7719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4227 -8.0104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4371 -5.5354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1515 -6.7719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -4.4627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4371 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -5.6746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -4.4382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 -7.5969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8516 -6.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4227 -8.8354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1515 -7.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -3.6377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8516 -4.8865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4371 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -3.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -4.8496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8516 -5.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5661 -6.7719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7083 -9.2469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 -9.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -8.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5804 -6.7719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8516 -5.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5661 -4.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7226 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1515 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -4.4382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5661 -5.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2805 -6.3604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 -10.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8516 -8.8354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5804 -7.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5661 -6.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2805 -4.8865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1515 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -3.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2805 -5.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8516 -10.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5661 -9.2469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2805 -5.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5804 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5661 -10.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5804 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7226 -5.9469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 6 0 0 0 1 61 1 1 0 0 0 5 2 1 0 0 0 0 2 6 1 6 0 0 0 3 7 1 6 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 1 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 13 21 2 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 16 24 1 0 0 0 0 16 25 2 0 0 0 0 17 26 2 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 20 29 1 0 0 0 0 20 30 2 0 0 0 0 22 31 1 0 0 0 0 22 32 2 0 0 0 0 23 33 2 0 0 0 0 23 34 1 0 0 0 0 24 35 2 0 0 0 0 25 36 1 0 0 0 0 27 37 1 0 0 0 0 27 38 2 0 0 0 0 28 39 2 0 0 0 0 28 40 1 0 0 0 0 29 41 2 0 0 0 0 30 42 1 0 0 0 0 31 43 2 0 0 0 0 32 44 1 0 0 0 0 34 45 1 0 0 0 0 34 46 2 0 0 0 0 35 47 1 0 0 0 0 36 47 2 0 0 0 0 37 48 2 0 0 0 0 38 49 1 0 0 0 0 40 50 1 0 0 0 0 40 51 2 0 0 0 0 41 52 1 0 0 0 0 42 52 2 0 0 0 0 43 53 1 0 0 0 0 44 53 2 0 0 0 0 45 54 2 0 0 0 0 46 55 1 0 0 0 0 48 56 1 0 0 0 0 49 56 2 0 0 0 0 50 57 2 0 0 0 0 51 58 1 0 0 0 0 54 59 1 0 0 0 0 55 59 2 0 0 0 0 57 60 1 0 0 0 0 58 60 2 0 0 0 0 M END " f 30 6 6 0 0 6 23 NA 18 0 InChI=1S/C42H32N6O12/c49-37(27-7-1-13-43-19-27)55-25-33(57-39(51)29-9-3-15-45-21-29)35(59-41(53)31-11-5-17-47-23-31)36(60-42(54)32-12-6-18-48-24-32)34(58-40(52)30-10-4-16-46-22-30)26-56-38(50)28-8-2-14-44-20-28/h1-24,33-36H,25-26H2/t33-,34+,35-,36-/m1/s1 O=C(OC[C@@H](OC(=O)C1=CN=CC=C1)[C@@H](OC(=O)C1=CN=CC=C1)[C@H](OC(=O)C1=CN=CC=C1)[C@H](COC(=O)C1=CN=CC=C1)OC(=O)C1=CN=CC=C1)C1=CN=CC=C1 48 IMRLNFKFNFLWQF-IYKITFJXSA-N 3677 C41H67NO15 813.979 2769 4.21 -4.63 2751-09-9 184.19 2 troleandomycin -mycin " -INDIGO-08151712112D 60 63 0 0 0 0 0 0 0 0999 V2000 5.0509 -8.4154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 -8.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 -6.4490 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0068 -8.7813 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8910 -6.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1143 -5.1163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0068 -5.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0068 -9.6051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6741 -8.0025 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6741 -6.4490 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6741 -10.2837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3414 -8.7813 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6741 -5.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3414 -5.6723 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9525 -10.6823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3414 -9.6051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9914 -8.0025 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7767 -3.2071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9914 -6.4490 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2330 -10.2817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9525 -11.5060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7093 -7.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3241 -8.7813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4901 -2.7942 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5512 -7.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3241 -5.6723 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6568 -8.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2015 -3.2071 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4901 -1.9705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3241 -4.8485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6568 -6.4490 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3702 -8.4154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2015 -4.0309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9169 -2.7942 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2015 -1.5596 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0375 -4.4356 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3702 -6.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9087 -4.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7141 -3.2726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9169 -1.9705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2015 -0.7359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7488 -4.8485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0375 -3.6119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6221 -4.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9087 -5.2778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4254 -2.8596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4602 -3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4642 -4.4356 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7488 -3.2010 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1776 -4.8485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4642 -3.6119 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7488 -2.3772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8910 -4.4356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1776 -3.2010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1776 -2.3772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8890 -1.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4642 -1.9643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4901 -3.6180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0375 -5.2594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9562 -7.2299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 6 0 0 0 4 2 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 6 0 0 0 9 4 1 0 0 0 0 5 6 1 0 0 0 0 10 7 1 0 0 0 0 9 11 1 6 0 0 0 12 9 1 0 0 0 0 9 60 1 6 0 0 0 10 13 1 6 0 0 0 14 10 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 1 0 0 0 17 12 1 0 0 0 0 14 18 1 1 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 15 21 2 0 0 0 0 17 22 1 6 0 0 0 17 23 1 0 0 0 0 24 18 1 6 0 0 0 19 25 1 1 0 0 0 26 19 1 0 0 0 0 23 27 1 0 0 0 0 28 24 1 0 0 0 0 24 29 1 0 0 0 0 24 58 1 1 0 0 0 26 30 1 1 0 0 0 31 26 1 0 0 0 0 31 27 1 0 0 0 0 27 32 2 0 0 0 0 28 33 1 1 0 0 0 28 34 1 0 0 0 0 35 29 1 0 0 0 0 36 30 1 1 0 0 0 31 37 1 6 0 0 0 33 38 1 0 0 0 0 34 39 1 6 0 0 0 34 40 1 0 0 0 0 35 40 1 0 0 0 0 35 41 1 6 0 0 0 36 42 1 0 0 0 0 36 43 1 0 0 0 0 36 59 1 6 0 0 0 38 44 1 0 0 0 0 38 45 2 0 0 0 0 39 46 1 0 0 0 0 39 47 1 0 0 0 0 48 42 1 0 0 0 0 49 43 1 0 0 0 0 48 50 1 6 0 0 0 48 51 1 0 0 0 0 51 49 1 0 0 0 0 49 52 1 6 0 0 0 50 53 1 0 0 0 0 51 54 1 1 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 2 0 0 0 0 M END " A macrolide antibiotic that is similar to ERYTHROMYCIN. f 0 36 5 0 0 5 12 NA 16 0 InChI=1S/C41H67NO15/c1-19-17-41(18-49-41)38(46)23(5)34(53-27(9)43)21(3)25(7)52-39(47)24(6)35(56-32-16-31(48-14)36(26(8)51-32)54-28(10)44)22(4)33(19)57-40-37(55-29(11)45)30(42(12)13)15-20(2)50-40/h19-26,30-37,40H,15-18H2,1-14H3/t19-,20+,21-,22+,23+,24+,25+,26-,30-,31-,32-,33-,34-,35-,36-,37+,40-,41+/m0/s1 CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3OC(C)=O)N(C)C)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(C)=O 24 LQCLVBQBTUVCEQ-QTFUVMRISA-N OFM 3678 C41H67NO15 813.979 1861 3.27 -3.94 35457-80-8 206.05 2 mydecamycin -mycin " -INDIGO-08151712112D 60 62 0 0 0 0 0 0 0 0999 V2000 -1.3994 -6.9724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3994 -7.7969 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2055 -6.5080 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1494 -7.7969 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2832 -8.6808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9175 -6.9193 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2055 -5.6835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1494 -6.8047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7345 -8.6808 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9972 -8.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2832 -9.9287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9175 -7.7438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6335 -6.5080 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9175 -5.2703 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8634 -6.3914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8184 -7.7192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8147 -8.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7113 -8.6808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3994 -10.8126 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3476 -6.9193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6335 -5.6835 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9175 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5303 -7.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8970 -8.6808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4253 -8.2675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7206 -11.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1494 -10.8126 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0616 -6.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3476 -7.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3455 -5.2703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2444 -7.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5303 -6.4814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8970 -7.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9772 -8.0547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1596 -11.5777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7345 -9.9287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3455 -4.4458 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9502 -7.2957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0575 -8.6808 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8147 -10.5528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6335 -4.0345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0595 -4.0345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7715 -8.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0575 -9.9287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8970 -9.9287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6315 -3.2100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0595 -3.2100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9772 -10.5528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9175 -3.6212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2203 -2.4960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3455 -2.7968 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7735 -2.7988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3455 -1.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6315 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9236 -1.9845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6315 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2096 -1.5733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2055 -7.3325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0534 -4.8713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7345 -9.4745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 1 0 0 0 2 1 1 6 0 0 0 4 2 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 58 1 6 0 0 0 4 8 1 1 0 0 0 9 4 1 0 0 0 0 5 10 1 6 0 0 0 5 11 1 0 0 0 0 6 12 1 6 0 0 0 13 6 1 0 0 0 0 14 7 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 1 0 0 0 9 17 1 0 0 0 0 9 60 1 1 0 0 0 10 18 1 0 0 0 0 19 11 1 0 0 0 0 13 20 1 1 0 0 0 21 13 1 0 0 0 0 21 14 1 0 0 0 0 14 22 1 1 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 18 25 2 0 0 0 0 19 26 1 6 0 0 0 27 19 1 0 0 0 0 20 28 1 0 0 0 0 20 29 1 0 0 0 0 21 30 1 6 0 0 0 23 31 1 0 0 0 0 23 32 2 0 0 0 0 24 33 2 0 0 0 0 24 34 1 0 0 0 0 27 35 1 6 0 0 0 27 36 1 0 0 0 0 37 30 1 6 0 0 0 31 38 1 0 0 0 0 39 34 1 0 0 0 0 36 40 2 0 0 0 0 37 41 1 0 0 0 0 37 42 1 0 0 0 0 37 59 1 1 0 0 0 39 43 1 6 0 0 0 39 44 1 0 0 0 0 40 45 1 0 0 0 0 46 41 1 0 0 0 0 47 42 1 0 0 0 0 44 48 1 0 0 0 0 45 48 2 0 0 0 0 46 49 1 1 0 0 0 46 50 1 6 0 0 0 51 46 1 0 0 0 0 51 47 1 0 0 0 0 47 52 1 1 0 0 0 51 53 1 6 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 2 0 0 0 0 55 57 1 0 0 0 0 M END " macrolide antibiotic from Streptomyces hygroscopicus JA 6599; structure f 0 33 8 0 0 4 14 NA 16 3 InChI=1S/C41H67NO15/c1-11-30(45)54-29-21-32(47)51-24(4)16-14-13-15-17-28(44)23(3)20-27(18-19-43)37(38(29)50-10)57-40-35(48)34(42(8)9)36(25(5)53-40)56-33-22-41(7,49)39(26(6)52-33)55-31(46)12-2/h13-15,17,19,23-29,33-40,44,48-49H,11-12,16,18,20-22H2,1-10H3/b14-13+,17-15+/t23-,24-,25-,26+,27+,28+,29-,33+,34-,35-,36-,37+,38+,39+,40+,41-/m1/s1 CCC(=O)O[C@H]1[C@H](C)O[C@H](C[C@@]1(C)O)O[C@@H]1[C@@H](C)O[C@@H](O[C@H]2[C@@H](CC=O)C[C@@H](C)[C@@H](O)\C=C\C=C\C[C@@H](C)OC(=O)C[C@@H](OC(=O)CC)[C@@H]2OC)[C@H](O)[C@H]1N(C)C 21 DMUAPQTXSSNEDD-QALJCMCCSA-N 3679 C45H54F2N4O8 816.944 3644 4.75 -5.16 162652-95-1 133.87 3 vinflunine vin- " -INDIGO-08151712112D 62 70 0 0 0 0 0 0 0 0999 V2000 4.1619 -4.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8763 -4.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4474 -4.0697 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7350 -3.6542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4474 -4.9009 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1598 -3.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0226 -4.0697 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7350 -2.8230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1619 -5.3124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7350 -5.3165 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1598 -2.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0226 -4.9009 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5978 -4.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3102 -3.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3102 -2.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4474 -2.4054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9869 -5.3124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7350 -6.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4495 -5.7279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3102 -5.3165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5978 -4.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1167 -3.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4004 -4.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4004 -6.0268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4495 -6.5529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0205 -6.5529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3102 -6.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1167 -5.3165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8291 -4.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1639 -6.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8291 -4.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5139 -3.0953 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5436 -5.3124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0359 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8015 -2.6797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5139 -3.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2580 -4.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7504 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3215 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8015 -1.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0891 -3.0953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2284 -4.3420 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4648 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3767 -1.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5139 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3767 -2.6797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0063 -1.4432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9408 -3.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3357 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2284 -1.8486 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0 0.3357 -3.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9408 -3.0953 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0481 -1.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2284 -2.6797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0481 -2.6797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6859 -2.6654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4004 -3.0769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0974 -1.9509 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2724 -1.9509 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0205 -3.2406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0226 -5.7259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2284 -5.1670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 6 0 0 0 4 3 1 0 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 7 4 1 0 0 0 0 4 8 1 0 0 0 0 4 60 1 6 0 0 0 5 9 1 1 0 0 0 10 5 1 0 0 0 0 6 11 2 0 0 0 0 12 7 1 0 0 0 0 7 13 1 6 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 12 10 1 0 0 0 0 10 18 1 6 0 0 0 10 19 1 1 0 0 0 11 16 1 0 0 0 0 12 20 1 0 0 0 0 12 61 1 1 0 0 0 13 21 2 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 17 23 1 0 0 0 0 17 24 2 0 0 0 0 18 25 1 0 0 0 0 18 26 2 0 0 0 0 20 21 1 0 0 0 0 20 27 1 0 0 0 0 21 28 1 0 0 0 0 22 29 2 0 0 0 0 25 30 1 0 0 0 0 28 31 2 0 0 0 0 29 31 1 0 0 0 0 31 33 1 0 0 0 0 32 29 1 0 0 0 0 32 34 1 6 0 0 0 32 35 1 0 0 0 0 32 36 1 0 0 0 0 33 37 1 0 0 0 0 34 38 1 0 0 0 0 34 39 2 0 0 0 0 35 40 2 0 0 0 0 35 41 1 0 0 0 0 42 36 1 0 0 0 0 38 43 1 0 0 0 0 40 44 1 0 0 0 0 40 45 1 0 0 0 0 41 46 1 0 0 0 0 42 47 1 0 0 0 0 42 48 1 0 0 0 0 42 62 1 1 0 0 0 44 46 2 0 0 0 0 44 49 1 0 0 0 0 50 45 1 0 0 0 0 46 51 1 0 0 0 0 50 47 1 1 0 0 0 52 48 1 0 0 0 0 49 53 2 0 0 0 0 50 54 1 0 0 0 0 51 55 2 0 0 0 0 52 54 1 0 0 0 0 52 56 1 1 0 0 0 53 55 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 56 59 1 0 0 0 0 M END " inhibits tubulin assembly f 14 26 5 0 2 3 10 NA 12 2 InChI=1S/C45H54F2N4O8/c1-8-42-14-11-16-51-17-15-43(36(42)51)30-19-31(34(56-5)20-33(30)49(4)37(43)45(55,40(54)58-7)38(42)59-25(2)52)44(39(53)57-6)21-26-18-27(41(3,46)47)23-50(22-26)24-29-28-12-9-10-13-32(28)48-35(29)44/h9-14,19-20,26-27,36-38,48,55H,8,15-18,21-24H2,1-7H3/t26-,27+,36-,37+,38+,42+,43+,44-,45-/m0/s1 CC[C@@]12C=CCN3CC[C@@]4([C@H]13)[C@@H](N(C)C1=C4C=C(C(OC)=C1)[C@]1(C[C@@H]3C[C@H](C[N@@](C3)CC3=C1NC1=C3C=CC=C1)C(C)(F)F)C(=O)OC)[C@](O)([C@@H]2OC(C)=O)C(=O)OC 49 NMDYYWFGPIMTKO-KLCPSUAYSA-N 3680 C45H55N9O6 817.992 2232 0.28 -5.72 158861-67-7 256.42 3 pralmorelin -morelin " -INDIGO-08151712112D 60 64 0 0 0 0 0 0 0 0999 V2000 0.9718 3.9310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1152 1.8685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4008 -1.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8297 -1.8440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2587 -1.0190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8310 4.3435 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9731 2.6935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9718 3.1060 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2574 2.6935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6863 2.6935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4008 3.1060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4008 1.4560 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6863 1.8685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4008 0.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6863 0.2185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1152 -0.6065 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1152 0.2185 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8297 -1.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5442 -0.6065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5442 -2.2565 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5442 -3.0815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8297 -3.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7435 -4.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9365 -4.4860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5240 -3.7715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0760 -3.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8211 -2.3738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0141 -2.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4621 -2.8154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7170 -3.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2587 -1.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9731 -2.2565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9731 -0.6065 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6876 -1.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4021 -0.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1165 -1.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8310 -0.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8310 0.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1165 0.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4021 0.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9731 0.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2587 0.6310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1165 3.9310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1165 3.1060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4021 2.6935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4021 1.8685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6876 1.4560 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6876 0.6310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9731 1.8685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2587 1.4560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1152 2.6935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8297 3.9311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1152 3.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8297 2.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5442 2.6935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5442 3.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5442 5.1686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8297 4.7561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2586 3.9311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2586 4.7561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10 13 1 0 0 0 0 14 17 1 0 0 0 0 18 4 1 0 0 0 0 31 5 1 0 0 0 0 41 48 1 0 0 0 0 49 7 1 0 0 0 0 1 8 1 0 0 0 0 8 9 1 6 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 2 12 1 0 0 0 0 12 13 1 6 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 3 16 1 0 0 0 0 16 17 1 6 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 20 4 1 6 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 22 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 20 31 1 0 0 0 0 31 32 2 0 0 0 0 33 5 1 1 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 35 40 1 0 0 0 0 33 41 1 0 0 0 0 41 42 2 0 0 0 0 6 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 6 0 0 0 47 49 1 0 0 0 0 49 50 2 0 0 0 0 2 51 1 0 0 0 0 52 53 2 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 52 56 1 0 0 0 0 53 51 1 0 0 0 0 51 54 2 0 0 0 0 57 58 2 0 0 0 0 59 60 2 0 0 0 0 57 60 1 0 0 0 0 58 52 1 0 0 0 0 56 59 1 0 0 0 0 M END " f 24 15 6 0 0 6 21 NA 15 9 InChI=1S/C45H55N9O6/c1-27(47)41(56)52-38(24-30-19-20-31-14-6-7-15-32(31)22-30)43(58)50-28(2)42(57)53-39(25-33-26-49-35-17-9-8-16-34(33)35)45(60)54-37(23-29-12-4-3-5-13-29)44(59)51-36(40(48)55)18-10-11-21-46/h3-9,12-17,19-20,22,26-28,36-39,49H,10-11,18,21,23-25,46-47H2,1-2H3,(H2,48,55)(H,50,58)(H,51,59)(H,52,56)(H,53,57)(H,54,60)/t27-,28+,36+,37-,38-,39+/m1/s1 C[C@@H](N)C(=O)N[C@H](CC1=CC=C2C=CC=CC2=C1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN)C(N)=O 38 HRNLPPBUBKMZMT-RDRUQFPZSA-N 5030 C21H27NO 309.453 5236 5.77 -5.34 2156-27-6 12.47 1 benproperine " -INDIGO-08151712112D 23 25 0 0 0 0 0 0 0 0999 V2000 -6.0107 -1.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7252 -1.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7252 -2.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0107 -2.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2962 -2.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2962 -1.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5818 -1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5818 -0.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5818 1.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2962 0.7956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2962 -0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8673 -0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8673 0.7956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1528 -0.4419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4384 -0.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7239 -0.4419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0094 -0.0294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7239 -1.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2949 -0.4419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4195 -0.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4195 0.7956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2949 1.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0094 0.7956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 9 13 1 0 0 0 0 11 8 2 0 0 0 0 8 12 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 16 15 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 M END " has antineoplastic activity; structure in first source t 12 9 0 0 0 0 6 NA 2 0 InChI=1S/C21H27NO/c1-18(22-14-8-3-9-15-22)17-23-21-13-7-6-12-20(21)16-19-10-4-2-5-11-19/h2,4-7,10-13,18H,3,8-9,14-17H2,1H3 CC(COC1=CC=CC=C1CC1=CC=CC=C1)N1CCCCC1 16 JTUQXGZRVLWBCR-UHFFFAOYSA-N 1361 C20H28N 282.45 1000 -0.5 -7.67 27892-33-7 0 emepronium " -INDIGO-08151712092D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.1786 1.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8930 1.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8930 0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1786 0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4641 0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4641 1.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2504 0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9648 0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2504 -0.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4641 -0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4641 -1.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2504 -2.1804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9648 -1.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9648 -0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6793 0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3938 0.7072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6793 -0.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1083 0.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8227 0.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9813 1.4216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8063 1.4216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 15 8 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 M CHG 1 16 1 M END " A muscarinic antagonist used mainly in the treatment of urinary syndromes. It is incompletely absorbed from the gastrointestinal tract and does not cross the blood-brain barrier. t 12 8 0 0 0 0 6 NA 1 0 InChI=1S/C20H28N/c1-5-21(3,4)17(2)16-20(18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17,20H,5,16H2,1-4H3/q+1 CC[N+](C)(C)C(C)CC(C1=CC=CC=C1)C1=CC=CC=C1 12 JEJBJBKVPOWOQK-UHFFFAOYSA-N 5032 C18H12ClF3N4O4 440.76 5238 1.45 -3.8 189279-58-1 119.99 0 delafloxacin 2 -floxacin " -INDIGO-08151712112D 30 33 0 0 0 0 0 0 0 0999 V2000 -6.7473 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4618 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4618 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7473 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0329 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0329 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3184 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3184 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6039 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6039 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3184 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8895 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1750 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8894 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3184 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3184 4.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0329 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0329 2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6039 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6039 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8895 2.4750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.7473 4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3184 4.9501 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.7473 2.4750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.1763 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.1763 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.3898 2.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1867 2.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9731 1.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9012 2.6459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 7 10 1 0 0 0 0 5 8 1 0 0 0 0 7 6 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 7 15 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 19 20 2 0 0 0 0 16 20 1 0 0 0 0 18 15 2 0 0 0 0 15 19 1 0 0 0 0 19 21 1 0 0 0 0 17 22 1 0 0 0 0 16 23 1 0 0 0 0 1 24 1 0 0 0 0 3 25 1 0 0 0 0 2 26 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 26 27 1 0 0 0 0 29 26 1 0 0 0 0 28 30 1 0 0 0 0 M END " Delafloxacin belongs to the fluoroquinolone class of antibacterial drugs and is anionic in nature. The antibacterial activity of delafloxacin is due to the inhibition of both bacterial topoisomerase IV and DNA gyrase (topoisomerase II) enzymes which are required for bacterial DNA replication, transcription, repair, and recombination. Delafloxacin exhibits a concentration-dependent bactericidal activity against gram-positive and gram-negative bacteria in vitro. f 11 3 4 0 4 2 3 NA 8 3 InChI=1S/C18H12ClF3N4O4/c19-12-13-7(1-9(20)14(12)25-3-6(27)4-25)15(28)8(18(29)30)5-26(13)17-11(22)2-10(21)16(23)24-17/h1-2,5-6,27H,3-4H2,(H2,23,24)(H,29,30) NC1=C(F)C=C(F)C(=N1)N1C=C(C(O)=O)C(=O)C2=C1C(Cl)=C(N1CC(O)C1)C(F)=C2 23 1 DYDCPNMLZGFQTM-UHFFFAOYSA-N ONP 5033 C19H26F3N3O3 401.43 5239 2.8 -3.56 1222102-29-5 84.66 0 evogliptin -gliptin " -INDIGO-08151712112D 29 30 0 0 0 0 0 0 0 0999 V2000 -8.8098 0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5243 -0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5243 -0.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8098 -1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0954 -0.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0954 -0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8098 -2.1214 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -10.2388 0.3536 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.8098 1.1786 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.3809 -1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6664 -0.8839 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9519 -1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2375 -0.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5230 -1.2964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2375 -0.0589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2375 1.5911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9519 1.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9519 0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5230 0.3536 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5230 1.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8085 -0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0941 0.3536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3796 -0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6651 0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3796 -0.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6651 -0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8085 1.5911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5230 -0.4714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6664 -0.0589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 4 7 1 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 16 20 1 0 0 0 0 18 15 1 0 0 0 0 15 19 1 0 0 0 0 19 21 1 1 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 19 28 1 6 0 0 0 11 29 1 1 0 0 0 M END " Evogliptin is an orally bioavailable, selective dipeptidyl peptidase-4 inhibitor for the treatment of type 2 diabetes mellitus. DPP-4 inhibitors control glucose levels by preventing the breakdown of the incretin hormones glucose-dependent insulinotropic polypeptide (GIP) and glucagon-like peptide-1 (GLP-1), which stimulate insulin secretion in response to the increased levels of glucose in the period following meals. f 6 11 2 0 3 2 7 NA 6 2 InChI=1S/C19H26F3N3O3/c1-19(2,3)28-10-16-18(27)24-4-5-25(16)17(26)8-12(23)6-11-7-14(21)15(22)9-13(11)20/h7,9,12,16H,4-6,8,10,23H2,1-3H3,(H,24,27)/t12-,16-/m1/s1 CC(C)(C)OC[C@H]1N(CCNC1=O)C(=O)C[C@H](N)CC1=CC(F)=C(F)C=C1F 14 LCDDAGSJHKEABN-MLGOLLRUSA-N 3681 C18H17I4NO4 818.955 3210 6.58 -5.51 17365-01-4 81.78 2 etiroxate " -INDIGO-08151712112D 27 28 0 0 0 0 0 0 0 0999 V2000 -0.9564 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2419 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6709 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4725 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2419 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6709 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3833 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4725 -0.7370 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1.1870 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9564 -3.2120 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.4725 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3833 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0998 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1870 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3833 -4.0370 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -3.0998 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8142 -1.5620 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1.9014 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8142 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6159 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3303 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2270 -2.6920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3303 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2270 -1.8691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9415 -1.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0284 -2.0840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0325 -2.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 9 14 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 16 19 1 0 0 0 0 20 18 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 20 26 1 0 0 0 0 20 27 1 0 0 0 0 M END " t 12 5 1 0 4 1 7 NA 5 2 InChI=1S/C18H17I4NO4/c1-3-26-17(25)18(2,23)8-9-4-13(21)16(14(22)5-9)27-10-6-11(19)15(24)12(20)7-10/h4-7,24H,3,8,23H2,1-2H3 CCOC(=O)C(C)(N)CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1 14 LWZCMKGGFONJPB-UHFFFAOYSA-N 3682 C19H26I3N3O9 821.142 1461 -2.44 -3.01 66108-95-0 199.89 3 iohexol io- " -INDIGO-08151712112D 34 34 0 0 0 0 0 0 0 0999 V2000 0.0000 -4.7085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.7085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.7085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.9471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -5.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.8835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -3.2120 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -3.2120 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -4.7085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7370 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8558 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5703 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5744 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2848 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5703 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5744 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0033 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 2 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 19 24 2 0 0 0 0 20 25 1 0 0 0 0 23 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 28 32 1 0 0 0 0 29 33 1 0 0 0 0 31 34 1 0 0 0 0 M END " An effective non-ionic, water-soluble contrast agent which is used in myelography, arthrography, nephroangiography, arteriography, and other radiographic procedures. Its low systemic toxicity is the combined result of low chemotoxicity and low osmolality. f 6 10 3 0 3 3 12 NA 12 8 InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34) CC(=O)N(CC(O)CO)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I 12 NTHXOOBQLCIOLC-UHFFFAOYSA-N OFP 1387 C19H42N 284.551 3082 2.68 -7.79 57-09-0 0 cetrimonium 1 " -INDIGO-08151712092D 20 19 0 0 0 0 0 0 0 0999 V2000 -3.2181 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9330 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6479 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3628 -1.5630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0777 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3628 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0777 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7883 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9330 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6479 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3628 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0777 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 M CHG 1 7 1 M END " Cetyltrimethylammonium compound whose salts and derivatives are used primarily as topical antiseptics. f 0 19 0 0 0 0 15 NA 1 0 InChI=1S/C19H42N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4/h5-19H2,1-4H3/q+1 CCCCCCCCCCCCCCCC[N+](C)(C)C 0 1 RLGQACBPNDBWTB-UHFFFAOYSA-N 3683 C42H62O16 822.942 1325 3.03 -4.18 1405-86-3 267.04 3 glycyrrhizic acid 9 " -INDIGO-08151712112D 63 69 0 0 0 0 0 0 0 0999 V2000 -0.7042 -8.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1341 -7.5436 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1341 -6.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8465 -7.9592 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4217 -7.9592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4217 -6.2969 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8465 -6.2969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2958 -8.8763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5589 -7.5436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8465 -8.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2907 -7.5436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9744 -5.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2907 -6.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4217 -5.4658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8465 -5.4719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5589 -6.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2713 -7.9592 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5589 -9.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0051 -6.2969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2907 -5.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2713 -8.7903 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9837 -7.5436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7196 -6.7084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0051 -7.2898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0051 -5.4658 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2713 -9.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9837 -9.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6981 -7.9592 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7196 -5.0523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6981 -8.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4126 -7.5457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6981 -7.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5548 -5.5333 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1270 -7.9592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4126 -6.7207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2692 -5.1219 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5548 -6.3583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2692 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9857 -5.5333 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2692 -6.7719 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9837 -3.2119 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7002 -5.1219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9857 -6.3583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2692 -7.5948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9837 -2.3869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6961 -3.6234 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7002 -6.7719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9837 -8.0083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5548 -8.0083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6961 -1.9734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6961 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4126 -3.2119 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6961 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4126 -2.3869 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1270 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4105 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9816 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1270 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1341 -5.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2713 -7.1342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2907 -5.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5548 -4.7084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2692 -2.7984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 59 1 1 0 0 0 4 8 1 1 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 6 0 0 0 13 6 1 0 0 0 0 6 14 1 0 0 0 0 7 15 2 0 0 0 0 7 16 1 0 0 0 0 9 16 2 0 0 0 0 17 9 1 0 0 0 0 10 18 1 0 0 0 0 13 11 1 0 0 0 0 13 19 1 0 0 0 0 13 61 1 1 0 0 0 14 20 1 0 0 0 0 21 17 1 0 0 0 0 17 22 1 0 0 0 0 17 60 1 6 0 0 0 21 18 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 25 19 1 0 0 0 0 25 20 1 0 0 0 0 21 26 1 6 0 0 0 21 27 1 0 0 0 0 28 22 1 0 0 0 0 25 29 1 6 0 0 0 27 30 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 6 0 0 0 28 32 1 1 0 0 0 33 29 1 6 0 0 0 31 34 1 0 0 0 0 31 35 2 0 0 0 0 36 33 1 0 0 0 0 33 37 1 0 0 0 0 33 62 1 1 0 0 0 36 38 1 6 0 0 0 39 36 1 0 0 0 0 40 37 1 0 0 0 0 41 38 1 6 0 0 0 39 42 1 1 0 0 0 43 39 1 0 0 0 0 40 43 1 0 0 0 0 40 44 1 1 0 0 0 41 45 1 0 0 0 0 46 41 1 0 0 0 0 41 63 1 1 0 0 0 43 47 1 6 0 0 0 44 48 1 0 0 0 0 44 49 2 0 0 0 0 50 45 1 0 0 0 0 46 51 1 1 0 0 0 52 46 1 0 0 0 0 50 53 1 6 0 0 0 54 50 1 0 0 0 0 52 54 1 0 0 0 0 52 55 1 6 0 0 0 53 56 1 0 0 0 0 53 57 2 0 0 0 0 54 58 1 1 0 0 0 M END " A widely used anti-inflammatory agent isolated from the licorice root. It is metabolized to GLYCYRRHETINIC ACID, which inhibits 11-BETA-HYDROXYSTEROID DEHYDROGENASES and other enzymes involved in the metabolism of CORTICOSTEROIDS. Therefore, glycyrrhizic acid, which is the main and sweet component of licorice, has been investigated for its ability to cause hypermineralocorticoidism with sodium retention and potassium loss, edema, increased blood pressure, as well as depression of the renin-angiotensin-aldosterone system. f 0 36 6 0 0 4 7 NA 16 8 InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1 CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O)O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(O)=O 36 9 LPLVUJXQOOQHMX-QWBHMCJMSA-N 3684 C43H58N4O12 822.953 2377 2.49 -4.3 13292-46-1 220.15 3 rifampicin 41 rifa- " -INDIGO-08151712112D 59 63 0 0 0 0 0 0 0 0999 V2000 3.4185 -2.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7040 -1.8637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9895 -2.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9895 -3.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7040 -3.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4185 -3.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1329 -3.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8474 -3.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8474 -2.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1329 -1.8637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5619 -3.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2764 -3.1012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9909 -3.5137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7053 -3.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9909 -4.3387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7053 -4.7512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4198 -4.3387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4198 -3.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1343 -4.7512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1329 -4.3387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5619 -1.8637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1329 -1.0387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7040 -1.0387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2750 -1.8637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3764 -3.6532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7120 -4.4069 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5324 -4.3206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0844 -4.9337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7120 -5.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1295 -4.5784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1295 -2.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5849 -2.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5849 -1.2635 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2994 -0.8510 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1295 -0.8510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8440 -1.2635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2994 0.5185 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0139 0.9310 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5849 0.9310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1295 0.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8440 0.9310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1295 -0.3065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0139 1.7560 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7284 0.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7284 2.1685 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2994 2.1685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7284 2.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4428 1.7560 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1573 2.1685 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4428 0.9310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8718 1.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1573 2.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 2.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3007 1.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3007 0.9310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0152 0.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 0.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8718 0.9310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0139 -1.2635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 6 7 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 4 0 0 0 14 13 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 14 18 1 0 0 0 0 17 19 1 0 0 0 0 7 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 4 5 1 0 0 0 0 5 27 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 26 29 1 6 0 0 0 26 30 1 1 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 6 0 0 0 35 36 1 0 0 0 0 34 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 1 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 2 0 0 0 0 38 43 1 0 0 0 0 38 44 1 1 0 0 0 43 45 1 0 0 0 0 43 46 1 6 0 0 0 45 47 1 6 0 0 0 45 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 6 0 0 0 49 51 1 0 0 0 0 49 52 1 1 0 0 0 51 53 2 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 57 58 2 0 0 0 0 57 21 1 0 0 0 0 34 59 1 6 0 0 0 M END " A semisynthetic antibiotic produced from Streptomyces mediterranei. It has a broad antibacterial spectrum, including activity against several forms of Mycobacterium. In susceptible organisms it inhibits DNA-dependent RNA polymerase activity by forming a stable complex with the enzyme. It thus suppresses the initiation of RNA synthesis. Rifampin is bactericidal, and acts on both intracellular and extracellular organisms. (From Gilman et al., Goodman and Gilman's The Pharmacological Basis of Therapeutics, 9th ed, p1160) f 10 23 10 0 0 4 5 NA 16 6 InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20?/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1 CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(C=NN1CCN(C)CC1)=C(O)C4=C3C2=O 32 31 JQXXHWHPUNPDRT-ZNQWNCHJSA-N OFP 5034 C18H16FNO4S 361.39 5240 2.28 -5.13 301692-76-2 86.46 0 polmacoxib -coxib " -INDIGO-08151712112D 25 27 0 0 0 0 0 0 0 0999 V2000 -5.4214 -0.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0889 -0.6376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8339 -1.4222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0089 -1.4222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7540 -0.6376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4214 0.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9694 -0.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7070 1.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7070 1.9098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4214 2.3224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1359 1.9098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1359 1.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3563 -0.9347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5716 -0.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4001 0.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0132 0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7978 0.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8504 2.3223 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.8735 -0.3827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6155 0.3821 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0024 -0.1699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8290 1.1790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0321 0.9655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6308 -1.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6204 -2.2191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 7 13 1 0 0 0 0 7 17 2 0 0 0 0 11 18 1 0 0 0 0 2 19 2 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 2 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 M END " Polmacoxib is a nonsteroidal anti-inflammatory drug (NSAID) used to treat osteoarthritis. It is a selective COX-2 inhibitor. f 12 3 3 0 1 1 3 NA 5 1 InChI=1S/C18H16FNO4S/c1-18(2)17(21)15(12-4-3-5-13(19)10-12)16(24-18)11-6-8-14(9-7-11)25(20,22)23/h3-10H,1-2H3,(H2,20,22,23) CC1(C)OC(=C(C1=O)C1=CC=CC(F)=C1)C1=CC=C(C=C1)S(N)(=O)=O 20 IJWPAFMIFNSIGD-UHFFFAOYSA-N 5036 C23H22ClN5O3 451.91 5241 3.72 -4.44 330942-05-7 107.41 0 betrixaban 2 -xaban " -INDIGO-08151712112D 32 34 0 0 0 0 0 0 0 0999 V2000 -5.5688 2.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2832 1.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2832 0.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5688 0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8543 0.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8543 1.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9977 0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9977 -0.3536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7122 0.8839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4266 0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7122 1.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1398 2.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1398 2.9464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4253 1.7089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7109 2.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9964 3.3590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7109 2.9464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9964 1.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2819 2.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2819 2.9464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9964 0.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7109 0.4714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2819 0.4714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5675 0.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1470 2.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5675 1.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1470 0.4714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8615 0.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8615 1.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5759 2.1214 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5675 3.3589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5675 4.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 3 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 6 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 16 20 2 0 0 0 0 17 15 2 0 0 0 0 15 18 1 0 0 0 0 18 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 25 29 2 0 0 0 0 26 24 2 0 0 0 0 24 27 1 0 0 0 0 29 30 1 0 0 0 0 20 31 1 0 0 0 0 31 32 1 0 0 0 0 M END " Betrixaban is an oral FXa inhibitor that selectively blocks the active site of FXa and does not require a cofactor (such as Anti-thrombin III) for activity. Betrixaban inhibits free FXa and prothrombinase activity. By directly inhibiting FXa, betrixaban decreases thrombin generation. Betrixaban has no direct effect on platelet aggregation. f 17 3 3 0 1 3 6 NA 8 3 InChI=1S/C23H22ClN5O3/c1-29(2)21(25)14-4-6-15(7-5-14)22(30)27-19-10-9-17(32-3)12-18(19)23(31)28-20-11-8-16(24)13-26-20/h4-13,25H,1-3H3,(H,27,30)(H,26,28,31) COC1=CC=C(NC(=O)C2=CC=C(C=C2)C(=N)N(C)C)C(=C1)C(=O)NC1=CC=C(Cl)C=N1 24 1 XHOLNRLADUSQLD-UHFFFAOYSA-N OFM 3984 CH4N2O 60.056 4264 -1.66 0.84 57-13-6 69.11 0 carbamide 41 " -INDIGO-08151712122D 4 3 0 0 0 0 0 0 0 0999 V2000 -3.9777 -0.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6921 -1.1786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2632 -1.1786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9777 0.0589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 M END " A compound formed in the liver from ammonia produced by the deamination of amino acids. It is the principal end product of protein catabolism and constitutes about one half of the total urinary solids. f 0 0 1 0 0 1 0 NA 3 2 InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4) NC(N)=O 1 41 XSQUKJJJFZCRTK-UHFFFAOYSA-N 1491 C6H6Cl6 290.81 1583 3.75 -4.73 58-89-9 0 lindane 3 " -INDIGO-08151712092D 12 12 0 0 0 0 0 0 0 0999 V2000 1.4289 -1.5620 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -1.5620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 -2.7985 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.7370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.9735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4289 -3.2120 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4289 -1.5620 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.7985 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -4.0370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2120 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 3 2 1 0 0 0 0 4 2 1 0 0 0 0 3 5 1 6 0 0 0 6 3 1 0 0 0 0 4 7 1 1 0 0 0 8 4 1 0 0 0 0 6 9 1 1 0 0 0 10 6 1 0 0 0 0 10 8 1 0 0 0 0 8 11 1 6 0 0 0 10 12 1 6 0 0 0 M END " Any of several polyhalogenated organic compounds consisting of a six-carbon ring with one chlorine and one hydrogen attached to each carbon. f 0 6 0 0 6 0 0 NA 0 0 InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4+,5+,6+ Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl 4 3 JLYXXMFPNIAWKQ-GNIYUCBRSA-N OFP 3686 C43H66O15 822.986 68 1.99 -4.08 5355-48-6 209.13 2 acetyldigoxin " -INDIGO-08151712112D 64 71 0 0 0 0 0 0 0 0999 V2000 6.2930 -5.5785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2930 -4.7535 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5806 -5.1691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2930 -3.9203 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7198 -4.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8682 -4.7535 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5806 -6.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2930 -3.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0054 -3.5047 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5806 -3.5047 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7198 -3.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1557 -5.1691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8682 -3.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8682 -6.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3043 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5806 -2.6797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1557 -4.3441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1557 -6.0002 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4433 -4.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9860 -2.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6492 -2.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4433 -6.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7309 -5.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7485 -1.4105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9174 -1.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7309 -6.0002 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4424 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0165 -6.4117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3020 -6.0002 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5875 -6.4117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3020 -5.1752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1290 -6.0002 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5875 -4.7617 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8434 -6.4117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1290 -5.1752 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5875 -3.9367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8434 -4.7617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5579 -5.1752 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2703 -4.7617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5579 -6.0002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9868 -5.1752 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2703 -6.4117 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7013 -4.7617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9868 -6.0002 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2703 -7.2367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7013 -6.4117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4157 -6.0002 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1281 -6.4117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4157 -5.1752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8446 -6.0002 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1281 -4.7617 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5591 -6.4117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8446 -5.1752 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1281 -3.9367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5591 -4.7617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2736 -5.1752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9880 -4.7617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2736 -6.0002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5806 -4.3441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8682 -5.5785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1557 -6.8252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3020 -6.8252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8434 -5.5867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4157 -6.8252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 59 1 1 0 0 0 4 8 1 1 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 12 6 1 0 0 0 0 6 13 1 0 0 0 0 6 60 1 6 0 0 0 7 14 1 0 0 0 0 9 11 1 1 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 1 0 0 0 12 17 1 1 0 0 0 18 12 1 0 0 0 0 12 19 1 0 0 0 0 18 14 1 0 0 0 0 15 20 1 0 0 0 0 15 21 2 0 0 0 0 18 22 1 0 0 0 0 18 61 1 1 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 26 22 1 0 0 0 0 26 23 1 0 0 0 0 24 25 1 0 0 0 0 25 27 2 0 0 0 0 26 28 1 1 0 0 0 29 28 1 1 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 62 1 6 0 0 0 32 30 1 0 0 0 0 33 31 1 0 0 0 0 32 34 1 6 0 0 0 35 32 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 1 0 0 0 35 37 1 6 0 0 0 38 37 1 6 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 63 1 1 0 0 0 41 39 1 0 0 0 0 42 40 1 0 0 0 0 41 43 1 1 0 0 0 44 41 1 0 0 0 0 44 42 1 0 0 0 0 42 45 1 6 0 0 0 44 46 1 1 0 0 0 47 46 1 1 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 47 64 1 6 0 0 0 50 48 1 0 0 0 0 51 49 1 0 0 0 0 50 52 1 6 0 0 0 53 50 1 0 0 0 0 53 51 1 0 0 0 0 51 54 1 1 0 0 0 53 55 1 6 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 2 0 0 0 0 M END " Alpha- or beta-acetyl derivatives of DIGOXIN or lanatoside C from Digitalis lanata. They are better absorbed and longer acting than digoxin and are used in congestive heart failure. f 0 39 4 0 0 2 9 NA 15 5 InChI=1S/C43H66O15/c1-20-38(55-23(4)44)30(45)17-36(53-20)57-40-22(3)54-37(18-32(40)47)58-39-21(2)52-35(16-31(39)46)56-26-9-11-41(5)25(14-26)7-8-28-29(41)15-33(48)42(6)27(10-12-43(28,42)50)24-13-34(49)51-19-24/h13,20-22,25-33,35-40,45-48,50H,7-12,14-19H2,1-6H3/t20-,21-,22-,25-,26+,27-,28-,29+,30+,31+,32+,33-,35+,36+,37+,38-,39-,40-,41+,42+,43+/m1/s1 C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](OC(C)=O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1 39 NREAGDHHMSOWKZ-DXJNJSHLSA-N 3688 C71H84N10O17 1349.506 4028 11006-76-1 224.72 virginiamycin -mycin An antibiotic complex originally isolated from Streptomyces mitakaenis. It contains two principle ingredients: STREPTOGRAMIN A (mikamycin A) and STREPTOGRAMIN B (mikamycin B). f NA 3689 C46H56N4O10 824.972 2825 3.07 -4.44 57-22-7 171.17 2 vincristine 5 vin- " -INDIGO-08151712112D 63 71 0 0 0 0 0 0 0 0999 V2000 3.6593 -4.6238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3740 -4.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9446 -4.2122 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2300 -3.7965 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9446 -5.0436 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6572 -3.7965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5174 -4.2122 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2300 -2.9651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6593 -5.4551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2300 -5.4592 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6572 -2.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5174 -5.0436 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0922 -4.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8048 -3.7965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8048 -2.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9446 -2.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4845 -5.4551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2300 -6.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9446 -5.8708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8048 -5.4592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0922 -5.0436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6205 -3.7965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8961 -4.7405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8961 -6.1698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9467 -6.6961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5153 -6.6961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8048 -6.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6205 -5.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3331 -4.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6613 -6.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0901 -6.6961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3331 -5.0436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3331 -2.4880 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0477 -5.4551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5290 -3.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0457 -2.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6205 -2.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7624 -5.0436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2436 -2.7788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5290 -4.0156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0457 -1.2409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7603 -2.4880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -2.5494 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9583 -3.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4730 -1.2409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3331 -0.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4730 -2.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4177 -1.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7454 -2.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1856 -0.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6205 -1.2409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1856 -2.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0328 -0.7372 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0 1.1611 -1.7160 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8982 -1.2409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8982 -2.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8355 -0.9440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8757 -1.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7344 -2.3098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5924 -1.7160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5153 -3.3828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5174 -5.8688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1966 -3.3501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 6 0 0 0 4 3 1 0 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 7 4 1 0 0 0 0 4 8 1 0 0 0 0 4 61 1 6 0 0 0 5 9 1 1 0 0 0 10 5 1 0 0 0 0 6 11 2 0 0 0 0 12 7 1 0 0 0 0 7 13 1 6 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 12 10 1 0 0 0 0 10 18 1 6 0 0 0 10 19 1 1 0 0 0 11 16 1 0 0 0 0 12 20 1 0 0 0 0 12 62 1 1 0 0 0 13 21 1 0 0 0 0 13 22 2 0 0 0 0 14 15 1 0 0 0 0 17 23 1 0 0 0 0 17 24 2 0 0 0 0 18 25 1 0 0 0 0 18 26 2 0 0 0 0 20 21 1 0 0 0 0 20 27 1 0 0 0 0 21 28 2 0 0 0 0 22 29 1 0 0 0 0 25 30 1 0 0 0 0 27 31 2 0 0 0 0 28 32 1 0 0 0 0 29 32 2 0 0 0 0 33 29 1 0 0 0 0 32 34 1 0 0 0 0 33 35 1 1 0 0 0 33 36 1 0 0 0 0 33 37 1 0 0 0 0 34 38 1 0 0 0 0 35 39 1 0 0 0 0 35 40 2 0 0 0 0 36 41 2 0 0 0 0 36 42 1 0 0 0 0 43 37 1 0 0 0 0 39 44 1 0 0 0 0 41 45 1 0 0 0 0 41 46 1 0 0 0 0 42 47 1 0 0 0 0 43 48 1 0 0 0 0 43 49 1 0 0 0 0 43 63 1 6 0 0 0 45 47 1 0 0 0 0 45 50 2 0 0 0 0 46 51 1 0 0 0 0 47 52 2 0 0 0 0 54 49 1 0 0 0 0 50 55 1 0 0 0 0 53 51 1 0 0 0 0 52 56 1 0 0 0 0 53 48 1 6 0 0 0 53 57 1 0 0 0 0 54 57 1 0 0 0 0 54 58 1 6 0 0 0 54 59 1 1 0 0 0 55 56 2 0 0 0 0 58 60 1 0 0 0 0 M END " An antitumor alkaloid isolated from VINCA ROSEA. (Merck, 11th ed.) f 14 26 6 0 0 4 10 NA 14 3 InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28-,37-,38+,39+,42-,43+,44+,45-,46-/m0/s1 CC[C@]1(O)C[C@@H]2C[N@](C1)CCC1=C(NC3=CC=CC=C13)[C@@](C2)(C(=O)OC)C1=C(OC)C=C2N(C=O)[C@@H]3[C@]4(CCN5CC=C[C@](CC)([C@@H]45)[C@@H](OC(C)=O)[C@]3(O)C(=O)OC)C2=C1 51 4 OGWKCGZFUXNPDA-CFWMRBGOSA-N OFP 3690 C42H69NO15 828.006 2398 3.84 -4.13 74014-51-0 206.05 2 rokitamycin -mycin " -INDIGO-08151712112D 60 62 0 0 0 0 0 0 0 0999 V2000 -1.4424 -7.3326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4424 -8.2000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1564 -6.9193 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3262 -9.0839 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1944 -8.2000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8704 -7.3326 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1564 -6.0948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0402 -8.6706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3262 -10.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1944 -7.3755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6895 -9.0839 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8704 -8.1571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5845 -6.9193 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8704 -5.6836 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7543 -9.0839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4424 -11.2157 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5197 -6.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5933 -9.8716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7697 -8.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2985 -7.3326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5845 -6.0948 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8704 -4.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4683 -8.6706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7656 -11.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1944 -11.2157 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8541 -9.0839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0125 -6.9193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2985 -8.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2985 -5.6836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1146 -11.9809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6895 -10.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8541 -8.2594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9343 -8.4578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2985 -4.8591 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7697 -10.9559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0125 -9.0839 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5845 -4.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0125 -4.4458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8541 -10.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7265 -8.6706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0125 -10.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5845 -3.6213 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0125 -3.6233 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9343 -10.9559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5656 -3.8075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8704 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2985 -3.2101 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7265 -3.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8495 -3.3942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2985 -2.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1457 -3.8197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8495 -2.5697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5845 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4317 -3.4065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5845 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8704 -2.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8704 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1564 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1564 -7.7438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0043 -5.2846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 1 0 0 0 2 1 1 6 0 0 0 2 4 1 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 59 1 6 0 0 0 4 8 1 6 0 0 0 4 9 1 0 0 0 0 5 10 1 1 0 0 0 11 5 1 0 0 0 0 6 12 1 6 0 0 0 13 6 1 0 0 0 0 14 7 1 0 0 0 0 8 15 1 0 0 0 0 16 9 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 1 0 0 0 11 19 1 0 0 0 0 13 20 1 1 0 0 0 21 13 1 0 0 0 0 21 14 1 0 0 0 0 14 22 1 1 0 0 0 15 23 2 0 0 0 0 16 24 1 6 0 0 0 25 16 1 0 0 0 0 19 26 1 0 0 0 0 20 27 1 0 0 0 0 20 28 1 0 0 0 0 21 29 1 6 0 0 0 25 30 1 6 0 0 0 25 31 1 0 0 0 0 26 32 2 0 0 0 0 26 33 1 0 0 0 0 34 29 1 6 0 0 0 31 35 2 0 0 0 0 36 33 1 0 0 0 0 34 37 1 0 0 0 0 34 38 1 0 0 0 0 34 60 1 1 0 0 0 35 39 1 0 0 0 0 36 40 1 6 0 0 0 36 41 1 0 0 0 0 42 37 1 0 0 0 0 43 38 1 0 0 0 0 39 44 2 0 0 0 0 41 44 1 0 0 0 0 42 45 1 6 0 0 0 42 46 1 1 0 0 0 47 42 1 0 0 0 0 47 43 1 0 0 0 0 43 48 1 1 0 0 0 45 49 1 0 0 0 0 47 50 1 6 0 0 0 49 51 1 0 0 0 0 49 52 2 0 0 0 0 50 53 1 0 0 0 0 51 54 1 0 0 0 0 53 55 1 0 0 0 0 53 56 2 0 0 0 0 55 57 1 0 0 0 0 57 58 1 0 0 0 0 M END " f 0 34 8 0 0 4 15 NA 16 3 InChI=1S/C42H69NO15/c1-11-16-32(48)55-40-27(6)53-34(23-42(40,7)58-31(47)12-2)56-37-26(5)54-41(36(50)35(37)43(8)9)57-38-28(19-20-44)21-24(3)29(45)18-15-13-14-17-25(4)52-33(49)22-30(46)39(38)51-10/h13-15,18,20,24-30,34-41,45-46,50H,11-12,16-17,19,21-23H2,1-10H3/b14-13+,18-15+/t24-,25-,26-,27+,28+,29+,30-,34+,35-,36-,37-,38+,39+,40+,41+,42-/m1/s1 CCCC(=O)O[C@H]1[C@H](C)O[C@H](C[C@@]1(C)OC(=O)CC)O[C@@H]1[C@@H](C)O[C@@H](O[C@H]2[C@@H](CC=O)C[C@@H](C)[C@@H](O)\C=C\C=C\C[C@@H](C)OC(=O)C[C@@H](O)[C@@H]2OC)[C@H](O)[C@H]1N(C)C 21 VYWWNRMSAPEJLS-MDWYKHENSA-N 3691 C42H69NO15 828.006 1518 3.67 -4.19 16846-24-5 206.05 2 josamycin -mycin " -INDIGO-08151712112D 61 63 0 0 0 0 0 0 0 0999 V2000 -1.3994 -6.9722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3994 -7.7967 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2054 -6.5078 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1493 -7.7967 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2832 -8.6806 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9174 -6.9190 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2054 -5.6833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1493 -6.8045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7345 -8.6806 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9972 -8.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2832 -9.9285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9174 -7.7435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6334 -6.5078 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9174 -5.2701 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8633 -6.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8552 -7.2996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8147 -8.0545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7112 -8.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3994 -10.8123 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3474 -6.9190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6334 -5.6833 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9174 -4.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5671 -6.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8969 -8.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4252 -8.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7205 -11.5734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1493 -10.8123 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0614 -6.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3474 -7.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3454 -5.2701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2811 -7.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5671 -6.0639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8969 -7.8560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9771 -8.0545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1596 -11.5774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7345 -9.9285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3454 -4.4456 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0573 -8.6806 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8147 -10.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6334 -4.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0594 -4.0344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7713 -8.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0573 -9.9285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8969 -9.9285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6314 -3.2099 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0594 -3.2099 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9771 -10.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9174 -3.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2202 -2.4959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3454 -2.7967 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7734 -2.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3454 -1.9722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6314 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9235 -1.9845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6314 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2095 -1.5733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5037 -1.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2095 -0.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2054 -7.3323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0532 -4.8712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7345 -9.4743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 1 0 0 0 2 1 1 6 0 0 0 4 2 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 59 1 6 0 0 0 4 8 1 1 0 0 0 9 4 1 0 0 0 0 5 10 1 6 0 0 0 5 11 1 0 0 0 0 6 12 1 6 0 0 0 13 6 1 0 0 0 0 14 7 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 1 0 0 0 9 17 1 0 0 0 0 9 61 1 1 0 0 0 10 18 1 0 0 0 0 19 11 1 0 0 0 0 13 20 1 1 0 0 0 21 13 1 0 0 0 0 21 14 1 0 0 0 0 14 22 1 1 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 18 25 2 0 0 0 0 19 26 1 6 0 0 0 27 19 1 0 0 0 0 20 28 1 0 0 0 0 20 29 1 0 0 0 0 21 30 1 6 0 0 0 23 31 1 0 0 0 0 23 32 2 0 0 0 0 24 33 2 0 0 0 0 24 34 1 0 0 0 0 27 35 1 6 0 0 0 27 36 1 0 0 0 0 37 30 1 6 0 0 0 38 34 1 0 0 0 0 36 39 2 0 0 0 0 37 40 1 0 0 0 0 37 41 1 0 0 0 0 37 60 1 1 0 0 0 38 42 1 6 0 0 0 38 43 1 0 0 0 0 39 44 1 0 0 0 0 45 40 1 0 0 0 0 46 41 1 0 0 0 0 43 47 1 0 0 0 0 44 47 2 0 0 0 0 45 48 1 1 0 0 0 45 49 1 6 0 0 0 50 45 1 0 0 0 0 50 46 1 0 0 0 0 46 51 1 1 0 0 0 50 52 1 6 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 2 0 0 0 0 54 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 M END " A macrolide antibiotic from Streptomyces narbonensis. The drug has antimicrobial activity against a wide spectrum of pathogens. f 0 34 8 0 0 4 14 NA 16 3 InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3/b13-12+,16-14+/t24-,25-,26-,27+,29+,30+,31-,34+,35-,36-,37-,38+,39+,40+,41+,42-/m1/s1 CO[C@H]1[C@@H](CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@@H]([C@H]1O)N(C)C)OC(C)=O 21 XJSFLOJWULLJQS-NGVXBBESSA-N 1588 C68H97Cl5N5 1162 727 11041-12-6 cholestyramine 17 f NA 14 3985 C60H123N15O21 1390.728 4265 1405-41-0 gentamicin 63 -micin A complex of closely related aminoglycosides obtained from MICROMONOSPORA purpurea and related species. They are broad-spectrum antibiotics, but may cause ear and kidney damage. They act to inhibit PROTEIN BIOSYNTHESIS. f NA 58 3693 C42H78N2O14 835.086 925 2.74 -3.56 62013-04-1 196.33 2 dirithromycin -mycin " -INDIGO-08151712112D 64 67 0 0 0 0 0 0 0 0999 V2000 58.0068 47.8342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.9774 48.7615 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 59.3175 49.5328 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 59.3175 51.0774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 57.9774 51.8487 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 56.6457 51.0774 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 56.6457 49.5328 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 55.3035 48.7615 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 55.3035 49.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.9697 49.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.6298 48.7615 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 51.9158 49.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.6298 49.5860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 52.6298 47.2190 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 51.9158 46.8057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 51.2018 47.2190 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 50.4898 46.8057 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 50.4898 45.9812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 49.7738 47.2190 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 49.0598 46.8057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 48.3458 47.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.0598 45.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.7738 48.0434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.4898 48.4546 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 51.2018 48.0434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 50.4898 49.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.2018 46.3945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 53.9697 46.4456 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 55.3035 47.2190 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 56.6457 46.4456 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 57.9774 47.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.3175 46.4456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 60.6533 47.2190 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 60.6533 48.7615 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 61.3673 49.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.3673 48.3502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 61.3673 46.8057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 62.0813 47.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.9774 46.3945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 56.6457 45.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.1014 45.1424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 56.1014 44.3180 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 56.8154 43.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.8154 43.0802 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 57.6297 43.2235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 57.6297 44.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.5377 42.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.1035 42.6692 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 55.3874 43.0823 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 55.3895 43.9068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 54.6755 42.6692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.1035 41.8446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 56.8154 44.7293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 54.7757 47.8511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 53.9697 45.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.3035 47.9677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 56.6457 48.7083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 57.9774 52.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.2634 53.0843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 56.5494 52.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.8356 53.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.1216 52.6730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 54.4076 53.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.3175 48.7083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 7 2 1 0 0 0 0 3 4 1 0 0 0 0 34 3 1 0 0 0 0 3 64 1 6 0 0 0 5 4 1 0 0 0 0 5 58 1 1 0 0 0 5 6 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 7 57 1 1 0 0 0 8 9 1 6 0 0 0 8 10 1 0 0 0 0 8 56 1 6 0 0 0 11 10 1 0 0 0 0 11 12 1 1 0 0 0 11 13 1 6 0 0 0 14 11 1 0 0 0 0 14 15 1 1 0 0 0 28 14 1 0 0 0 0 16 15 1 1 0 0 0 17 16 1 0 0 0 0 16 25 1 0 0 0 0 16 27 1 6 0 0 0 17 18 1 6 0 0 0 19 17 1 0 0 0 0 19 20 1 1 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 24 23 1 0 0 0 0 24 26 1 1 0 0 0 24 25 1 0 0 0 0 29 28 1 0 0 0 0 28 55 1 6 0 0 0 29 41 1 6 0 0 0 29 54 1 6 0 0 0 30 29 1 0 0 0 0 30 40 1 6 0 0 0 30 31 1 0 0 0 0 31 39 2 0 0 0 0 32 31 1 0 0 0 0 33 32 1 0 0 0 0 33 37 1 1 0 0 0 34 33 1 0 0 0 0 34 35 1 1 0 0 0 34 36 1 6 0 0 0 37 38 1 0 0 0 0 42 41 1 1 0 0 0 42 43 1 0 0 0 0 42 50 1 0 0 0 0 42 53 1 6 0 0 0 44 43 1 0 0 0 0 44 45 1 1 0 0 0 44 47 1 6 0 0 0 48 44 1 0 0 0 0 45 46 1 0 0 0 0 48 52 1 1 0 0 0 49 48 1 0 0 0 0 49 51 1 6 0 0 0 49 50 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 M END " f 0 41 1 0 0 1 12 NA 16 5 InChI=1S/C42H78N2O14/c1-15-29-42(10,49)37-24(4)32(43-30(56-37)21-52-17-16-50-13)22(2)19-40(8,48)36(58-39-33(45)28(44(11)12)18-23(3)53-39)25(5)34(26(6)38(47)55-29)57-31-20-41(9,51-14)35(46)27(7)54-31/h22-37,39,43,45-46,48-49H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,30-,31+,32+,33-,34+,35+,36-,37-,39+,40-,41-,42-/m1/s1 CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)[C@@H]2N[C@@H](COCCOC)O[C@H]([C@H]2C)[C@]1(C)O 20 WLOHNSSYAXHWNR-DWIOZXRMSA-N OFM 3694 C20H28I3N3O9 835.169 1466 -2.47 -3.27 89797-00-2 188.89 3 iopentol io- " -INDIGO-08151712112D 35 35 0 0 0 0 0 0 0 0999 V2000 0.0000 -4.7084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.7084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.7084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.9470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -5.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.8834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -3.2120 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -3.2120 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -4.7084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -5.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7370 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8558 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2847 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0032 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 2 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 19 25 2 0 0 0 0 21 26 1 0 0 0 0 24 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 29 33 1 0 0 0 0 30 34 1 0 0 0 0 32 35 1 0 0 0 0 M END " f 6 11 3 0 3 3 13 NA 12 7 InChI=1S/C20H28I3N3O9/c1-9(29)26(5-12(32)8-35-2)18-16(22)13(19(33)24-3-10(30)6-27)15(21)14(17(18)23)20(34)25-4-11(31)7-28/h10-12,27-28,30-32H,3-8H2,1-2H3,(H,24,33)(H,25,34) COCC(O)CN(C(C)=O)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I 12 IUNJANQVIJDFTQ-UHFFFAOYSA-N 5042 5246 1350289-85-8 guselkumab 1 -umab Guselkumab is a human monoclonal IgG1-lambda antibody that selectively binds to the p19 subunit of interleukin 23 (IL-23) and inhibits its interaction with the IL-23 receptor. IL-23 is a naturally occurring cytokine that is involved in normal inflammatory and immune responses. Guselkumab inhibits the release of proinflammatory cytokines and chemokines. f NA 1 3695 C20H28I3N3O9 835.169 1449 -2.17 -3.03 136949-58-1 191.1 3 iobitridol io- " -INDIGO-08151712112D 35 35 0 0 0 0 0 0 0 0999 V2000 1.0706 -2.1413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -2.5548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -1.3163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -2.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4995 -2.1413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -2.1413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -2.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.3163 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -3.7913 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -3.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9284 -2.1413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -3.3798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -2.1413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -5.2897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6429 -2.5548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.5548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -3.7913 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -5.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -5.2897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -6.5262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -5.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -4.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -5.2897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.0512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6429 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 23 26 1 0 0 0 0 23 27 2 0 0 0 0 24 28 1 0 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 28 31 1 0 0 0 0 28 32 1 0 0 0 0 29 33 1 0 0 0 0 30 34 1 0 0 0 0 31 35 1 0 0 0 0 M END " a nonionic monomeric low-osmolality contrast medium; structure given in second source f 6 11 3 0 3 3 12 NA 12 7 InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33) CN(CC(O)CO)C(=O)C1=C(I)C(C(=O)N(C)CC(O)CO)=C(I)C(NC(=O)C(CO)CO)=C1I 12 YLPBXIKWXNRACS-UHFFFAOYSA-N 3696 C41H76N2O15 837.058 2410 2.2 -3.65 80214-83-1 216.89 2 roxithromycin -mycin " -INDIGO-08151712112D 61 63 0 0 0 0 0 0 0 0999 V2000 -3.0034 -5.3725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4955 -6.0763 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6708 -5.3725 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4955 -4.9388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4694 -6.6451 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0800 -4.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0820 -6.0865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2096 -4.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5217 -4.3700 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1834 -6.2318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4694 -7.7805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9065 -4.6585 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9045 -6.0865 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5217 -3.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 -4.9388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1834 -8.1938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4955 -8.3493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7633 -3.8463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3300 -3.9527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3198 -5.3725 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3177 -6.8005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1923 -2.7967 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1682 -4.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1682 -5.3521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 -6.0763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4955 -9.4868 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0493 -3.4351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1443 -5.3725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9063 -3.2100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1923 -1.9722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 -6.6451 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2096 -9.8980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5217 -10.0556 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9063 -4.0345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6203 -2.7967 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9063 -1.5610 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1421 -6.2318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 -7.7805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9236 -9.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5217 -10.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2357 -10.4688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 -9.4868 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3344 -3.2100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6203 -1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9063 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -8.1938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 -8.3493 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1682 -9.8980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0504 -2.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3344 -4.0345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 -7.7805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2353 -7.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5701 -8.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2841 -7.7805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9981 -8.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7142 -7.7805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4282 -8.1938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1422 -7.7805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2452 -6.0783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5217 -2.3855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7815 -6.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 6 0 0 0 2 1 1 6 0 0 0 4 2 1 0 0 0 0 2 5 1 0 0 0 0 2 61 1 6 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 59 1 1 0 0 0 4 8 1 6 0 0 0 9 4 1 0 0 0 0 5 10 1 6 0 0 0 5 11 1 0 0 0 0 12 6 1 0 0 0 0 13 7 1 0 0 0 0 9 14 1 1 0 0 0 15 9 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 6 0 0 0 12 19 1 1 0 0 0 20 12 1 0 0 0 0 20 13 1 0 0 0 0 13 21 1 1 0 0 0 22 14 1 6 0 0 0 15 23 1 1 0 0 0 15 24 1 6 0 0 0 15 25 1 0 0 0 0 26 17 1 0 0 0 0 18 27 1 0 0 0 0 20 28 1 6 0 0 0 29 22 1 0 0 0 0 22 30 1 0 0 0 0 22 60 1 1 0 0 0 31 25 1 0 0 0 0 26 32 1 1 0 0 0 26 33 1 0 0 0 0 29 34 1 1 0 0 0 29 35 1 0 0 0 0 36 30 1 0 0 0 0 31 37 1 1 0 0 0 31 38 1 0 0 0 0 32 39 1 0 0 0 0 33 40 1 1 0 0 0 33 41 1 6 0 0 0 33 42 1 0 0 0 0 35 43 1 6 0 0 0 35 44 1 0 0 0 0 36 44 1 0 0 0 0 36 45 1 6 0 0 0 38 46 2 0 0 0 0 47 38 1 0 0 0 0 42 47 1 0 0 0 0 42 48 1 1 0 0 0 43 49 1 0 0 0 0 43 50 1 0 0 0 0 46 51 1 0 0 0 0 47 52 1 1 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 M END " Semisynthetic derivative of erythromycin. It is concentrated by human phagocytes and is bioactive intracellularly. While the drug is active against a wide spectrum of pathogens, it is particularly effective in the treatment of respiratory and genital tract infections. f 0 39 2 0 0 2 13 NA 17 5 InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1 CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)\C(=N/OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O 15 RXZBMPWDPOLZGW-XMRMVWPWSA-N 3697 C43H74N2O14 843.065 2471 2.02 -3.63 24916-50-5 195.38 2 Spiramycin I " -INDIGO-08151712112D 62 65 0 0 0 0 0 0 0 0999 V2000 -1.4424 -5.6835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4424 -6.5490 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1564 -5.2703 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3262 -7.4328 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1944 -6.5490 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8704 -5.6835 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1564 -4.4458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0402 -7.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3262 -8.6828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1944 -5.7245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6895 -7.4328 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8704 -6.5080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5844 -5.2703 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8704 -4.0345 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7542 -7.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4424 -9.5667 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5197 -5.3132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5933 -8.2225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7697 -6.8088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2985 -5.6835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5844 -4.4458 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8704 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4683 -7.0216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7656 -10.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1944 -9.5667 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8540 -7.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0125 -5.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2985 -6.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2985 -4.0345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1944 -10.3912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6895 -8.6828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8540 -6.6083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9343 -6.8088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2985 -3.2100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5135 -10.8147 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7697 -9.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0125 -7.4328 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5844 -2.7988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0125 -2.7968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5135 -11.6392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2255 -10.4034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8540 -8.6828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7265 -7.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0125 -8.6828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5844 -1.9723 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0125 -1.9743 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2255 -12.0524 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9416 -10.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9343 -9.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8704 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7722 -2.1155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2985 -1.5610 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7265 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2255 -12.8770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9416 -11.6392 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2985 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6474 -12.0648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3614 -11.6515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6474 -12.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1564 -6.0948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0043 -3.6335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2087 -11.2157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 1 0 0 0 2 1 1 6 0 0 0 2 4 1 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 60 1 6 0 0 0 4 8 1 6 0 0 0 4 9 1 0 0 0 0 5 10 1 1 0 0 0 11 5 1 0 0 0 0 6 12 1 6 0 0 0 13 6 1 0 0 0 0 14 7 1 0 0 0 0 8 15 1 0 0 0 0 16 9 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 1 0 0 0 11 19 1 0 0 0 0 13 20 1 1 0 0 0 21 13 1 0 0 0 0 21 14 1 0 0 0 0 14 22 1 1 0 0 0 15 23 2 0 0 0 0 16 24 1 6 0 0 0 25 16 1 0 0 0 0 19 26 1 0 0 0 0 20 27 1 0 0 0 0 20 28 1 0 0 0 0 21 29 1 6 0 0 0 25 30 1 6 0 0 0 25 31 1 0 0 0 0 26 32 2 0 0 0 0 26 33 1 0 0 0 0 34 29 1 6 0 0 0 35 30 1 1 0 0 0 31 36 2 0 0 0 0 37 33 1 0 0 0 0 34 38 1 0 0 0 0 34 39 1 0 0 0 0 34 61 1 1 0 0 0 35 40 1 0 0 0 0 35 41 1 0 0 0 0 35 62 1 6 0 0 0 36 42 1 0 0 0 0 37 43 1 6 0 0 0 37 44 1 0 0 0 0 45 38 1 0 0 0 0 46 39 1 0 0 0 0 47 40 1 0 0 0 0 41 48 1 0 0 0 0 42 49 2 0 0 0 0 44 49 1 0 0 0 0 45 50 1 1 0 0 0 45 51 1 6 0 0 0 52 45 1 0 0 0 0 52 46 1 0 0 0 0 46 53 1 1 0 0 0 47 54 1 1 0 0 0 55 47 1 0 0 0 0 55 48 1 0 0 0 0 52 56 1 6 0 0 0 55 57 1 6 0 0 0 57 58 1 0 0 0 0 57 59 1 0 0 0 0 M END " f 0 37 6 0 0 2 11 NA 16 4 InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/b13-12+,16-14+/t24-,25-,26-,27-,28+,29+,30+,31-,32+,34+,35+,36-,37-,38-,39+,40+,41+,42+,43-/m1/s1 CO[C@H]1[C@H](O)CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O[C@H]2CC[C@@H]([C@@H](C)O2)N(C)C)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@@H]([C@H]1O)N(C)C 21 ACTOXUHEUCPTEW-CEUOBAOPSA-N 3698 C46H58ClN5O8 844.45 2280 6.85 -5.86 57132-53-3 139.72 3 proglumetacin -metacin " -INDIGO-08151712112D 60 64 0 0 0 0 0 0 0 0999 V2000 -5.7341 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0197 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7341 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4486 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4506 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0197 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4486 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1610 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4506 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1630 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3052 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0197 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1610 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8775 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1630 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8795 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2990 -4.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8775 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8795 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2990 -5.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5920 -0.7370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.5940 -4.8620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5846 -6.0862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0135 -6.0862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3085 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8701 -5.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1577 -6.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4433 -5.6727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7267 -6.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4433 -4.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0143 -5.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7267 -4.4362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0143 -4.8477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7001 -4.4362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4207 -4.8354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1352 -4.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.8231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5703 -4.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2929 -4.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5703 -3.5846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0074 -4.3973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7280 -4.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7280 -5.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4424 -4.3850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0135 -6.0350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4424 -6.0350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1630 -4.7842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2990 -5.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0135 -6.8601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1630 -5.6092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8775 -4.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5764 -6.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2909 -7.2593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5920 -4.7842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8775 -3.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8619 -5.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5764 -6.8478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3064 -4.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5920 -3.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3064 -3.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 20 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 2 0 0 0 0 39 41 1 0 0 0 0 42 41 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 43 45 1 0 0 0 0 43 46 2 0 0 0 0 44 47 1 0 0 0 0 45 48 1 0 0 0 0 45 49 1 0 0 0 0 47 50 2 0 0 0 0 47 51 1 0 0 0 0 48 52 1 0 0 0 0 49 53 1 0 0 0 0 51 54 2 0 0 0 0 51 55 1 0 0 0 0 52 56 1 0 0 0 0 53 57 1 0 0 0 0 54 58 1 0 0 0 0 55 59 2 0 0 0 0 58 60 2 0 0 0 0 59 60 1 0 0 0 0 M END " t 20 21 5 0 1 5 23 NA 13 1 InChI=1S/C46H58ClN5O8/c1-5-21-51(22-6-2)46(57)40(48-44(55)34-11-8-7-9-12-34)18-20-42(53)59-29-10-23-49-24-26-50(27-25-49)28-30-60-43(54)32-38-33(3)52(41-19-17-37(58-4)31-39(38)41)45(56)35-13-15-36(47)16-14-35/h7-9,11-17,19,31,40H,5-6,10,18,20-30,32H2,1-4H3,(H,48,55) CCCN(CCC)C(=O)C(CCC(=O)OCCCN1CCN(CCOC(=O)CC2=C(C)N(C(=O)C3=CC=C(Cl)C=C3)C3=C2C=C(OC)C=C3)CC1)NC(=O)C1=CC=CC=C1 35 PTXGHCGBYMQQIG-UHFFFAOYSA-N 3699 C46H62N4O11 847.019 2376 4.62 -4.7 72559-06-9 205.55 2 rifabutin 7 rifa- " -INDIGO-08151712112D 69 74 0 0 0 0 0 0 0 0999 V2000 8.2152 -9.5669 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4912 -9.9908 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7303 -9.4867 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9235 -10.0367 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9336 -9.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9336 -8.6617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2118 -8.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5037 -8.6617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5037 -9.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2118 -9.8992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7886 -8.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2152 -8.7648 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9235 -8.3408 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9235 -7.5158 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6360 -8.7648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6360 -8.0315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6360 -7.1033 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6360 -5.5908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1235 -3.8331 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3078 -3.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1245 -4.7039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8303 -5.1325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4537 -4.5893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0571 -3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3957 -5.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3704 -5.9346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0855 -6.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8097 -5.9575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6600 -4.6810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9336 -5.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9336 -5.9346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6600 -6.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0855 -7.1950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6600 -7.1950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6600 -3.8492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2118 -6.3585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3368 -6.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7303 -3.3198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2118 -4.6810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4767 -10.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3040 -10.7310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0855 -10.7059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9243 -10.7059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6277 -10.2819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0425 -9.5669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0961 -7.5158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6988 -6.7252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8097 -8.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6425 -8.7648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7303 -8.6617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0152 -9.0627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0485 -7.8184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4634 -7.1033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6477 -3.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0738 -3.0677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6477 -2.3455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8229 -2.3455 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3968 -3.0677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8229 -3.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4137 -1.6291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5887 -1.6252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1729 -2.3377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1796 -0.9088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9213 -5.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9237 -3.6321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4610 -8.7648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8735 -9.4793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8735 -8.0503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8759 -6.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 8 11 1 0 0 0 0 1 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 1 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 6 0 0 0 21 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 22 28 1 0 0 0 0 25 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 26 32 1 0 0 0 0 27 33 1 0 0 0 0 32 34 2 0 0 0 0 29 35 2 0 0 0 0 31 36 1 0 0 0 0 7 36 1 0 0 0 0 28 37 1 0 0 0 0 20 38 2 0 0 0 0 30 39 1 0 0 0 0 4 40 1 1 0 0 0 4 41 1 6 0 0 0 2 42 1 1 0 0 0 2 43 1 6 0 0 0 1 44 1 1 0 0 0 1 45 1 6 0 0 0 14 46 1 1 0 0 0 14 47 1 6 0 0 0 12 48 1 1 0 0 0 12 49 1 0 0 0 0 3 50 1 6 0 0 0 3 51 1 1 0 0 0 17 52 1 1 0 0 0 17 53 1 6 0 0 0 35 54 1 0 0 0 0 54 39 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 54 1 0 0 0 0 57 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 61 63 1 0 0 0 0 18 64 2 0 0 0 0 19 65 1 1 0 0 0 65 64 1 0 0 0 0 15 66 1 0 0 0 0 66 67 1 0 0 0 0 66 68 2 0 0 0 0 53 69 1 0 0 0 0 M END " A broad-spectrum antibiotic that is being used as prophylaxis against disseminated Mycobacterium avium complex infection in HIV-positive patients. f 6 27 13 0 0 5 5 NA 15 5 InChI=1S/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22-23,25-27,30,37-38,41,49,52-54H,16-19,21H2,1-11H3,(H,47,57)/b13-12+,20-15+,24-14-/t23-,25+,26+,27+,30-,37-,38+,41+,45-/m0/s1 CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC(C)C)CC3)N=C21 36 7 ATEBXHFBFRCZMA-VXTBVIBXSA-N OFP 3700 C47H51NO14 853.918 2044 3.88 -5.19 33069-62-4 221.29 2 paclitaxel 25 -taxel " -INDIGO-08151712112D 64 70 0 0 0 0 0 0 0 0999 V2000 3.6889 -4.9295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6889 -5.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -4.3358 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4014 -6.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9745 -6.2499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5538 -3.9244 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9684 -3.9244 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6736 -5.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7943 -4.9561 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5538 -3.0994 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3860 -4.6347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 -3.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7943 -5.7811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9059 -4.5160 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0574 -1.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1403 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -2.6858 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0799 -6.1946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9059 -5.3410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3174 -3.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0809 -4.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1403 -1.5251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3153 -2.3870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4034 -1.8731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0799 -7.0196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3654 -5.7811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8711 -4.1338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7411 -3.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9059 -3.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -3.8097 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6009 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3654 -4.9561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6530 -6.1946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0809 -3.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -3.3962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6009 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6530 -4.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0635 -5.7811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6797 -2.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7615 -3.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8885 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3153 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0635 -4.9561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4760 -3.3962 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7615 -4.6347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1904 -3.8097 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4760 -2.5712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9049 -3.3962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1904 -4.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6193 -3.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9069 -5.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4780 -5.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6193 -4.6347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3338 -3.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9069 -5.8712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4780 -5.8712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3338 -2.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0482 -3.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1904 -6.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0482 -2.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7647 -3.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7647 -2.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2662 -3.5108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7647 -3.7115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 1 1 6 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 9 6 1 0 0 0 0 6 10 1 0 0 0 0 6 63 1 6 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 64 1 6 0 0 0 8 11 1 0 0 0 0 9 13 1 6 0 0 0 14 9 1 0 0 0 0 10 15 1 1 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 17 12 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 1 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 16 22 2 0 0 0 0 23 16 1 0 0 0 0 17 24 1 1 0 0 0 18 25 2 0 0 0 0 18 26 1 0 0 0 0 20 27 1 0 0 0 0 20 28 1 0 0 0 0 20 29 1 0 0 0 0 30 21 1 0 0 0 0 23 29 1 0 0 0 0 23 31 1 1 0 0 0 26 32 2 0 0 0 0 26 33 1 0 0 0 0 29 34 2 0 0 0 0 30 34 1 0 0 0 0 30 35 1 6 0 0 0 31 36 1 0 0 0 0 32 37 1 0 0 0 0 33 38 2 0 0 0 0 34 39 1 0 0 0 0 35 40 1 0 0 0 0 36 41 1 0 0 0 0 36 42 2 0 0 0 0 37 43 2 0 0 0 0 38 43 1 0 0 0 0 44 40 1 0 0 0 0 40 45 2 0 0 0 0 44 46 1 0 0 0 0 44 47 1 1 0 0 0 46 48 1 6 0 0 0 46 49 1 0 0 0 0 48 50 1 0 0 0 0 49 51 2 0 0 0 0 49 52 1 0 0 0 0 50 53 2 0 0 0 0 50 54 1 0 0 0 0 51 55 1 0 0 0 0 52 56 2 0 0 0 0 54 57 2 0 0 0 0 54 58 1 0 0 0 0 55 59 2 0 0 0 0 56 59 1 0 0 0 0 57 60 1 0 0 0 0 58 61 2 0 0 0 0 60 62 2 0 0 0 0 61 62 1 0 0 0 0 M END " A cyclodecane isolated from the bark of the Pacific yew tree, TAXUS BREVIFOLIA. It stabilizes MICROTUBULES in their polymerized form leading to cell death. f 18 21 8 0 0 6 14 NA 15 4 InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1 CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)C3=CC=CC=C3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)C1=CC=CC=C1)C1=CC=CC=C1 48 14 RCINICONZNJXQF-MZXODVADSA-N OFP 3702 C43H75NO16 862.064 1051 3.25 -3.76 1264-62-6 226.28 2 erythromycin ethyl succinate 19 -mycin " -INDIGO-08151712112D 62 64 0 0 0 0 0 0 0 0999 V2000 1.4158 -6.4119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1298 -6.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4158 -5.5874 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8438 -6.4119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1298 -7.6496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7038 -5.1761 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1318 -5.1761 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5578 -6.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0102 -5.5874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7038 -4.3517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0018 -4.6401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1318 -4.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2739 -6.4119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0925 -4.9716 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4158 -3.9384 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7158 -5.0513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0018 -3.8156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9879 -6.8251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2739 -5.5874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0664 -5.5403 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0925 -3.8361 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4158 -3.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7019 -6.4119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7538 -5.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0664 -6.6778 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3785 -3.4228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3785 -4.2473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0664 -3.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4160 -6.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3442 -7.0768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0402 -7.2466 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0664 -2.1298 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3442 -7.9013 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0402 -8.0711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0161 -6.6778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3523 -1.7165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0402 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0582 -8.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6301 -8.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7301 -7.0891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0161 -5.5403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0402 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0161 -2.1298 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0582 -9.1370 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6301 -9.1370 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9900 -4.9716 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7301 -1.7165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0161 -3.2653 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7640 -9.5626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7722 -8.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3442 -9.5503 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0839 -9.5482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7040 -5.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9900 -3.8361 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3021 -3.6785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7640 -10.3871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3442 -10.3748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4180 -4.9716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7040 -3.4228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9900 -3.0116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6301 -7.4880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0102 -4.7629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 1 1 1 0 0 0 3 6 1 0 0 0 0 7 3 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 6 0 0 0 6 10 1 0 0 0 0 6 62 1 1 0 0 0 7 11 1 6 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 15 10 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 15 12 1 0 0 0 0 13 18 1 0 0 0 0 13 19 2 0 0 0 0 14 9 1 6 0 0 0 20 14 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 6 0 0 0 18 23 1 0 0 0 0 20 24 1 6 0 0 0 25 20 1 0 0 0 0 21 26 1 6 0 0 0 21 27 1 1 0 0 0 21 28 1 0 0 0 0 23 29 1 0 0 0 0 25 30 1 6 0 0 0 31 25 1 0 0 0 0 32 28 1 0 0 0 0 33 30 1 6 0 0 0 31 34 1 1 0 0 0 31 35 1 0 0 0 0 32 36 1 6 0 0 0 32 37 1 0 0 0 0 33 38 1 0 0 0 0 33 39 1 0 0 0 0 33 61 1 1 0 0 0 35 40 2 0 0 0 0 35 41 1 0 0 0 0 37 42 2 0 0 0 0 43 37 1 0 0 0 0 44 38 1 0 0 0 0 45 39 1 0 0 0 0 46 41 1 0 0 0 0 43 47 1 1 0 0 0 48 43 1 0 0 0 0 44 49 1 6 0 0 0 44 50 1 1 0 0 0 51 44 1 0 0 0 0 51 45 1 0 0 0 0 45 52 1 1 0 0 0 46 53 1 6 0 0 0 54 46 1 0 0 0 0 54 48 1 0 0 0 0 48 55 1 1 0 0 0 49 56 1 0 0 0 0 51 57 1 6 0 0 0 53 58 1 0 0 0 0 54 59 1 6 0 0 0 54 60 1 1 0 0 0 M END " A macrolide antibiotic, produced by Streptomyces erythreus. This compound is an ester of erythromycin base and succinic acid. It acts primarily as a bacteriostatic agent. In sensitive organisms, it inhibits protein synthesis by binding to 50S ribosomal subunits. This binding process inhibits peptidyl transferase activity and interferes with translocation of amino acids during translation and assembly of proteins. f 0 39 4 0 0 4 14 NA 17 4 InChI=1S/C43H75NO16/c1-15-29-43(11,52)36(48)24(5)33(47)22(3)20-41(9,51)38(25(6)34(26(7)39(50)57-29)59-32-21-42(10,53-14)37(49)27(8)56-32)60-40-35(28(44(12)13)19-23(4)55-40)58-31(46)18-17-30(45)54-16-2/h22-29,32,34-38,40,48-49,51-52H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,32+,34+,35-,36-,37+,38-,40+,41-,42-,43-/m1/s1 CCOC(=O)CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C 19 12 NSYZCCDSJNWWJL-YXOIYICCSA-N OFP 3704 C71H84N10O17 1349.506 3489 270076-60-3 224.72 pristinamycin -mycin An antibiotic mixture originally isolated from Streptomyces pristinaspiralis. It is a mixture of compounds from STREPTOGRAMIN GROUP A: pristinamycin IIA and IIB and from STREPTOGRAMIN GROUP B: pristinamycin IA, pristinamycin IB, pristinamycin IC. f NA 3706 C34H28N6O14S4 872.87 3217 -2.26 -4.9 314-13-6 359.42 3 evans blue " -INDIGO-08151712112D 58 63 0 0 0 0 0 0 0 0999 V2000 -6.0716 -5.1706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0716 -5.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3590 -6.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7842 -6.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3590 -7.2429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6463 -5.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4989 -5.9999 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.7842 -7.2429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0716 -7.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6463 -7.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6463 -5.1706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9337 -6.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9125 -5.2852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0873 -5.2852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2135 -6.4115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0716 -8.4838 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9337 -7.2429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2191 -5.9999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6600 -9.1985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2463 -8.4838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7862 -8.8974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5044 -6.4115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7897 -5.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7897 -5.1747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -6.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5044 -4.7610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -4.7610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -5.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -5.1747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 -4.7610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 -3.9358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0710 -5.1747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0710 -3.5242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7856 -4.7610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0710 -2.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7856 -3.9358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5003 -3.5242 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2150 -3.9358 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 -3.5242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6422 -3.9399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 -2.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6422 -4.7651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3549 -3.5242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6422 -2.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3549 -2.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0675 -3.9399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0675 -2.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0675 -4.7651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7801 -3.5242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0675 -1.4518 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.7801 -2.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4968 -3.9358 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6559 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2422 -1.4518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7821 -1.0382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9084 -4.6504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0832 -4.6504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2115 -3.5242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 7 14 2 0 0 0 0 7 15 1 0 0 0 0 8 9 2 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 16 19 2 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 18 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 28 2 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 2 0 0 0 0 33 35 1 0 0 0 0 33 36 2 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 40 42 1 0 0 0 0 40 43 1 0 0 0 0 41 44 2 0 0 0 0 43 45 1 0 0 0 0 43 46 2 0 0 0 0 44 45 1 0 0 0 0 45 47 2 0 0 0 0 46 48 1 0 0 0 0 46 49 1 0 0 0 0 47 50 1 0 0 0 0 47 51 1 0 0 0 0 49 51 2 0 0 0 0 49 52 1 0 0 0 0 50 53 2 0 0 0 0 50 54 2 0 0 0 0 50 55 1 0 0 0 0 52 56 2 0 0 0 0 52 57 2 0 0 0 0 52 58 1 0 0 0 0 M END " An azo dye used in blood volume and cardiac output measurement by the dye dilution method. It is very soluble, strongly bound to plasma albumin, and disappears very slowly. f 32 2 0 0 0 0 9 NA 20 8 InChI=1S/C34H28N6O14S4/c1-15-11-17(3-7-21(15)37-39-23-9-5-19-25(55(43,44)45)13-27(57(49,50)51)31(35)29(19)33(23)41)18-4-8-22(16(2)12-18)38-40-24-10-6-20-26(56(46,47)48)14-28(58(52,53)54)32(36)30(20)34(24)42/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/b39-37+,40-38+ CC1=C(C=CC(=C1)C1=CC(C)=C(C=C1)\N=N\C1=C(O)C2=C(N)C(=CC(=C2C=C1)S(O)(=O)=O)S(O)(=O)=O)\N=N\C1=CC=C2C(=CC(=C(N)C2=C1O)S(O)(=O)=O)S(O)(=O)=O 44 COXVTLYNGOIATD-HVMBLDELSA-N OFM 4868 5087 173146-27-5 denileukin diftitox -leukin more potent, truncated form of DAB(486)-IL-2; inhibit HIV-1 RNA production in infected cells f NA 3707 C95H146O28 1736.185 3972 70288-86-7 ivermectin 12 -ectin A mixture of mostly avermectin H2B1a (RN 71827-03-7) with some avermectin H2B1b (RN 70209-81-3), which are macrolides from STREPTOMYCES avermitilis. It binds glutamate-gated chloride channel to cause increased permeability and hyperpolarization of nerve and muscle cells. It also interacts with other CHLORIDE CHANNELS. It is a broad spectrum antiparasitic that is active against microfilariae of ONCHOCERCA VOLVULUS but not the adult form. In vitro data suggest evidence of activity against SARS-CoV-2, but to date available data are insufficient to recommend either for or against the use of ivermectin for the treatment of COVID-19. FDA issued a warning concerning possi-ble inappropriate use of ivermectin products intended for animals as an attempt to self-medicate for the treat-ment of COVID-19. f NA 12 3708 C47H64N4O12 877.045 2378 3.87 -4.61 61379-65-5 220.15 4 rifapentine 2 rifa- " -INDIGO-08151712112D 63 68 0 0 0 0 0 0 0 0999 V2000 3.4185 -2.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7040 -1.8637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9895 -2.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9895 -3.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7040 -3.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4185 -3.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1329 -3.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8474 -3.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8474 -2.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1329 -1.8637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5619 -3.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1329 -4.3387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5619 -1.8637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1329 -1.0387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7040 -1.0387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2750 -1.8637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3764 -3.6532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7120 -4.4069 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5324 -4.3206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0844 -4.9337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7120 -5.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1295 -4.5784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1295 -2.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5849 -2.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5849 -1.2635 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2994 -0.8510 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1295 -0.8510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8440 -1.2635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2994 0.5185 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0139 0.9310 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5849 0.9310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1295 0.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8440 0.9310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1295 -0.3065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0139 1.7560 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7284 0.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7284 2.1685 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2994 2.1685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7284 2.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4428 1.7560 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1573 2.1685 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4428 0.9310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8718 1.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1573 2.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 2.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3007 1.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3007 0.9310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0152 0.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 0.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8718 0.9310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0139 -1.2635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2764 -3.9262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9909 -4.3387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9909 -5.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7054 -5.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4198 -5.1637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4198 -4.3387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7053 -3.9262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1343 -5.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2206 -6.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0275 -6.5682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4400 -5.8537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8880 -5.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 6 7 1 0 0 0 0 8 11 1 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 5 1 0 0 0 0 5 19 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 18 21 1 6 0 0 0 18 22 1 1 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 6 0 0 0 27 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 1 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 30 35 1 0 0 0 0 30 36 1 1 0 0 0 35 37 1 0 0 0 0 35 38 1 6 0 0 0 37 39 1 6 0 0 0 37 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 6 0 0 0 41 43 1 0 0 0 0 41 44 1 1 0 0 0 43 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 49 50 2 0 0 0 0 49 13 1 0 0 0 0 26 51 1 6 0 0 0 11 52 2 0 0 0 0 52 53 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 53 54 1 0 0 0 0 53 58 1 0 0 0 0 56 59 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 59 60 1 0 0 0 0 59 63 1 0 0 0 0 M END " Rifapentine, a cyclopentyl rifamycin, inhibits DNA-dependent RNA polymerase in susceptible strains of Mycobacterium tuberculosis but does not affect mammalian cells at concentrations that are active against these bacteria. At therapeutic levels, rifapentine inhibits RNA transcription by preventing the initiation of RNA chain formation. It forms a stable complex with bacterial DNA-dependent RNA polymerase, leading to repression of RNA synthesis and cell death. Rifapentine and its 25-desacetyl metabolite accumulate in human monocyte-derived macrophages and are bactericidal to both intracellular and extracellular M. tuberculosis bacilli. f 10 27 10 0 0 4 6 NA 16 6 InChI=1S/C47H64N4O12/c1-24-13-12-14-25(2)46(59)49-37-32(23-48-51-20-18-50(19-21-51)31-15-10-11-16-31)41(56)34-35(42(37)57)40(55)29(6)44-36(34)45(58)47(8,63-44)61-22-17-33(60-9)26(3)43(62-30(7)52)28(5)39(54)27(4)38(24)53/h12-14,17,22-24,26-28,31,33,38-39,43,53-57H,10-11,15-16,18-21H2,1-9H3,(H,49,59)/b13-12+,22-17+,25-14-,48-23?/t24-,26+,27+,28+,33-,38-,39+,43+,47-/m0/s1 CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(C=NN1CCN(CC1)C1CCCC1)=C(O)C4=C3C2=O 36 2 WDZCUPBHRAEYDL-LYDPARFQSA-N OFP 3709 C45H76N2O15 885.102 2472 2.87 -4.01 24916-51-6 201.45 2 Spiramycin II -mycin " -INDIGO-08151712112D 66 69 0 0 0 0 0 0 0 0999 V2000 -1.3994 -5.7347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3994 -6.5592 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2055 -5.2703 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1494 -6.5592 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2832 -7.4430 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9175 -5.6835 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2055 -4.4458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1494 -5.5669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7345 -7.4430 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9973 -7.0318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2832 -8.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9175 -6.5080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6335 -5.2703 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9175 -4.0345 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8634 -5.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8552 -6.0641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8147 -6.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7113 -7.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3994 -9.5769 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3476 -5.6835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6335 -4.4458 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9175 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5672 -5.6508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8970 -7.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4253 -7.0318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7206 -10.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1494 -9.5769 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0616 -5.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3476 -6.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3455 -4.0345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2812 -6.0641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5672 -4.8263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8970 -6.6185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9772 -6.8190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1494 -10.4014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7345 -8.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3455 -3.2100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0575 -7.4430 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5565 -10.8249 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8147 -9.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6335 -2.7988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0595 -2.7967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7715 -7.0318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0575 -8.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5565 -11.6494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2685 -10.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8970 -8.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6315 -1.9723 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0595 -1.9743 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9772 -9.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2685 -12.0627 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9845 -10.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9175 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8193 -2.1155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3455 -1.5610 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7736 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2685 -12.8872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9845 -11.6494 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3455 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6904 -12.0749 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4044 -11.6617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6904 -12.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2055 -6.0948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0534 -3.6335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1657 -11.2259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7345 -8.2389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 1 0 0 0 2 1 1 6 0 0 0 4 2 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 63 1 6 0 0 0 4 8 1 1 0 0 0 9 4 1 0 0 0 0 5 10 1 6 0 0 0 5 11 1 0 0 0 0 6 12 1 6 0 0 0 13 6 1 0 0 0 0 14 7 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 1 0 0 0 9 17 1 0 0 0 0 9 66 1 1 0 0 0 10 18 1 0 0 0 0 19 11 1 0 0 0 0 13 20 1 1 0 0 0 21 13 1 0 0 0 0 21 14 1 0 0 0 0 14 22 1 1 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 18 25 2 0 0 0 0 19 26 1 6 0 0 0 27 19 1 0 0 0 0 20 28 1 0 0 0 0 20 29 1 0 0 0 0 21 30 1 6 0 0 0 23 31 1 0 0 0 0 23 32 2 0 0 0 0 24 33 2 0 0 0 0 24 34 1 0 0 0 0 27 35 1 6 0 0 0 27 36 1 0 0 0 0 37 30 1 6 0 0 0 38 34 1 0 0 0 0 39 35 1 1 0 0 0 36 40 2 0 0 0 0 37 41 1 0 0 0 0 37 42 1 0 0 0 0 37 64 1 1 0 0 0 38 43 1 6 0 0 0 38 44 1 0 0 0 0 39 45 1 0 0 0 0 39 46 1 0 0 0 0 39 65 1 6 0 0 0 40 47 1 0 0 0 0 48 41 1 0 0 0 0 49 42 1 0 0 0 0 44 50 1 0 0 0 0 51 45 1 0 0 0 0 46 52 1 0 0 0 0 47 50 2 0 0 0 0 48 53 1 1 0 0 0 48 54 1 6 0 0 0 55 48 1 0 0 0 0 55 49 1 0 0 0 0 49 56 1 1 0 0 0 51 57 1 1 0 0 0 58 51 1 0 0 0 0 58 52 1 0 0 0 0 55 59 1 6 0 0 0 58 60 1 6 0 0 0 60 61 1 0 0 0 0 60 62 1 0 0 0 0 M END " f 0 38 7 0 0 3 13 NA 17 3 InChI=1S/C45H76N2O15/c1-25-22-31(20-21-48)41(62-44-39(51)38(47(10)11)40(28(4)58-44)61-37-24-45(7,53)43(52)29(5)57-37)42(54-12)34(59-30(6)49)23-35(50)55-26(2)16-14-13-15-17-33(25)60-36-19-18-32(46(8)9)27(3)56-36/h13-15,17,21,25-29,31-34,36-44,51-53H,16,18-20,22-24H2,1-12H3/b14-13+,17-15+/t25-,26-,27-,28-,29+,31+,32+,33+,34-,36+,37+,38-,39-,40-,41+,42+,43+,44+,45-/m1/s1 CO[C@H]1[C@@H](CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O[C@H]2CC[C@@H]([C@@H](C)O2)N(C)C)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@@H]([C@H]1O)N(C)C)OC(C)=O 23 ZPCCSZFPOXBNDL-ZSTSFXQOSA-N 3710 C43H78N6O13 887.126 2400 4.03 -4.78 78113-36-7 305.04 3 romurtide -tide " -INDIGO-08151712112D 63 63 0 0 0 0 0 0 0 0999 V2000 -9.2616 -4.2058 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.9761 -4.6183 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.5472 -4.6183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2616 -3.3808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.9761 -5.4433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.6906 -4.2058 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -7.8327 -4.2058 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.9761 -2.9683 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.5472 -2.9683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6906 -5.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4050 -4.6183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1182 -4.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8327 -3.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9761 -2.1433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6906 -3.3808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6906 -6.6808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4050 -5.4433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4038 -4.2058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1182 -5.4433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6906 -1.7308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6893 -4.6183 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9748 -4.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6893 -5.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2603 -4.6183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9748 -3.3808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5459 -4.2058 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8314 -4.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5459 -3.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1169 -4.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8314 -2.9683 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2603 -2.9683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4025 -4.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6880 -4.2058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4025 -5.4433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0265 -4.6183 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7410 -4.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0265 -5.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4554 -4.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7410 -5.8558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6880 -5.8558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1699 -4.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8844 -4.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5988 -4.2058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3133 -4.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0278 -4.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3133 -5.4433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7423 -4.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4567 -4.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1712 -4.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8857 -4.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6001 -4.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3146 -4.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0291 -4.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7436 -4.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4580 -4.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1725 -4.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8870 -4.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6014 -4.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3159 -4.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0304 -4.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7448 -4.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4593 -4.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2616 -5.0308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 6 0 0 0 4 1 1 0 0 0 0 1 63 1 1 0 0 0 2 5 1 1 0 0 0 2 6 1 0 0 0 0 8 4 1 0 0 0 0 4 9 1 1 0 0 0 5 10 1 0 0 0 0 7 3 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 6 0 0 0 8 14 1 6 0 0 0 8 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 2 0 0 0 0 12 18 1 0 0 0 0 12 19 2 0 0 0 0 14 20 1 0 0 0 0 21 18 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 6 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 1 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 2 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 35 33 1 1 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 2 0 0 0 0 38 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 2 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 15 6 1 0 0 0 0 6 11 1 4 0 0 0 M END " a synthetic muramyl dipeptide analog; stimulates chemotactic mobility, phagocytic activity & superoxide production by neutrophils in mice; used for the prophylaxis of leukocytopenia during radiation therapy; structure given in first source f 0 36 7 0 0 7 35 NA 19 10 InChI=1S/C43H78N6O13/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-34(52)45-26-21-20-22-32(42(58)59)48-35(53)25-24-31(39(44)55)49-40(56)28(2)46-41(57)29(3)61-38-36(47-30(4)51)43(60)62-33(27-50)37(38)54/h28-29,31-33,36-38,43,50,54,60H,5-27H2,1-4H3,(H2,44,55)(H,45,52)(H,46,57)(H,47,51)(H,48,53)(H,49,56)(H,58,59)/t28-,29+,31+,32-,33+,36+,37+,38+,43?/m0/s1 CCCCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1NC(C)=O)C(N)=O)C(O)=O 16 FKHUGQZRBPETJR-FZKCHLSLSA-N 3711 C45H71NO17 898.053 1815 5.11 -4.53 55881-07-7 218.19 3 miocamycin -mycin " -INDIGO-08151712112D 66 68 0 0 0 0 0 0 0 0999 V2000 2.1031 -14.8632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0254 -2.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3891 -14.4498 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7774 -2.3077 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9092 -3.1915 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6751 -14.8632 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3891 -13.6254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7774 -1.1477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1064 -3.1915 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7173 -2.8969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9092 -4.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6751 -15.6876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0389 -14.4498 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6751 -13.2141 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4914 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1903 -2.2320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1866 -2.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4313 -3.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0254 -5.3253 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7529 -14.8632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0389 -13.6254 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6751 -12.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9043 -1.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2709 -3.1915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1453 -2.8969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3486 -6.0844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7774 -5.3253 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4669 -14.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7529 -15.6876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7529 -13.2141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6183 -2.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9043 -0.9943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2709 -2.3670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3511 -2.5675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7774 -6.1498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1064 -4.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7529 -12.3897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3241 -1.8065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4293 -3.1915 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0696 -6.5733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1866 -5.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0389 -11.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4669 -11.9764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1433 -2.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4293 -4.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6424 -6.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0696 -7.3978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2709 -4.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0389 -11.1520 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4669 -11.1540 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3511 -5.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1907 -11.3627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6751 -10.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7529 -10.7407 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1809 -10.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9047 -10.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7529 -9.9163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6105 -11.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9047 -10.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0389 -9.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6751 -9.9163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0389 -8.6785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3912 -9.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1064 -3.9874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3891 -15.2743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4587 -12.8152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 1 0 0 0 4 2 1 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 65 1 6 0 0 0 4 8 1 1 0 0 0 9 4 1 0 0 0 0 5 10 1 6 0 0 0 5 11 1 0 0 0 0 6 12 1 6 0 0 0 13 6 1 0 0 0 0 14 7 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 1 0 0 0 9 17 1 0 0 0 0 9 64 1 1 0 0 0 10 18 1 0 0 0 0 19 11 1 0 0 0 0 13 20 1 1 0 0 0 21 13 1 0 0 0 0 21 14 1 0 0 0 0 14 22 1 1 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 18 25 2 0 0 0 0 19 26 1 6 0 0 0 27 19 1 0 0 0 0 20 28 1 0 0 0 0 20 29 1 0 0 0 0 21 30 1 6 0 0 0 23 31 1 0 0 0 0 23 32 2 0 0 0 0 24 33 2 0 0 0 0 24 34 1 0 0 0 0 27 35 1 6 0 0 0 27 36 1 0 0 0 0 37 30 1 6 0 0 0 31 38 1 0 0 0 0 39 34 1 0 0 0 0 35 40 1 0 0 0 0 36 41 2 0 0 0 0 37 42 1 0 0 0 0 37 43 1 0 0 0 0 37 66 1 1 0 0 0 39 44 1 6 0 0 0 39 45 1 0 0 0 0 40 46 1 0 0 0 0 40 47 2 0 0 0 0 41 48 1 0 0 0 0 49 42 1 0 0 0 0 50 43 1 0 0 0 0 45 51 1 0 0 0 0 48 51 2 0 0 0 0 49 52 1 6 0 0 0 49 53 1 1 0 0 0 54 49 1 0 0 0 0 54 50 1 0 0 0 0 50 55 1 1 0 0 0 52 56 1 0 0 0 0 54 57 1 6 0 0 0 56 58 1 0 0 0 0 56 59 2 0 0 0 0 57 60 1 0 0 0 0 60 61 1 0 0 0 0 60 62 2 0 0 0 0 61 63 1 0 0 0 0 M END " A macrolide antibiotic that has a wide antimicrobial spectrum and is particularly effective in respiratory and genital infections. f 0 35 10 0 0 6 18 NA 18 1 InChI=1S/C45H71NO17/c1-13-34(50)59-33-23-36(52)55-26(4)18-16-15-17-19-32(58-29(7)48)25(3)22-31(20-21-47)41(42(33)54-12)62-44-39(53)38(46(10)11)40(27(5)57-44)61-37-24-45(9,63-30(8)49)43(28(6)56-37)60-35(51)14-2/h15-17,19,21,25-28,31-33,37-44,53H,13-14,18,20,22-24H2,1-12H3/b16-15+,19-17+/t25-,26-,27-,28+,31+,32+,33-,37+,38-,39-,40-,41?,42+,43+,44+,45-/m1/s1 CCC(=O)O[C@H]1[C@H](C)O[C@H](C[C@@]1(C)OC(C)=O)O[C@@H]1[C@@H](C)O[C@@H](OC2[C@@H](CC=O)C[C@@H](C)[C@@H](OC(C)=O)\C=C\C=C\C[C@@H](C)OC(=O)C[C@@H](OC(=O)CC)[C@@H]2OC)[C@H](O)[C@H]1N(C)C 25 GQNZGCARKRHPOH-GSSUJARLSA-N 3727 C58H73N13O21S2 1352.41 579 -8.69 -5.07 17650-98-5 551.4 3 ceruletide -tide " -INDIGO-08151712112D 94 98 0 0 0 0 0 0 0 0999 V2000 12.7598 -3.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9742 -3.3266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8395 -1.4620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0937 -0.1517 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9590 1.7129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2133 3.0232 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0786 4.8878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8565 3.7791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8091 1.8641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5472 -0.3029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9761 0.2011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3708 -3.0242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9343 -4.3849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.6061 -5.5384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7998 -5.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3846 -5.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6893 -4.7176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4671 -6.4679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0463 4.6862 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.2607 4.9382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2983 5.4718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7943 3.9006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0140 -2.2683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4106 -1.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1962 -2.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8072 -1.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5928 -1.9155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6326 -0.8572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7996 -2.5203 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.4030 -2.8226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8793 -0.4037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4429 -1.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6573 -1.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0463 -2.0667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4827 -0.7061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0539 -1.2100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.4903 0.1507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1336 0.9066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8319 4.4342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3556 2.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5700 2.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3954 3.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0065 3.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5302 1.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7920 3.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9666 2.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9192 0.6546 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5226 0.3522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9989 2.7712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7370 0.6042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1734 1.9649 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7768 1.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5624 1.4105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6099 3.3255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2531 4.0815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0387 3.8295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6421 3.5271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6820 4.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1184 5.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7294 6.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5370 6.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9468 7.0480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3925 7.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6401 7.3206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9708 7.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0539 8.6238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8064 8.9622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4756 8.4798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2930 5.1398 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8964 4.8374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4201 2.4184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8490 2.9224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4600 3.4767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2455 3.2248 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4125 1.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0235 2.1161 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2057 2.1665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3727 0.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7693 0.8058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9438 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7294 -0.2525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3328 -0.5549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9837 1.0578 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5871 0.7554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1507 -0.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1108 -1.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4998 -2.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6744 -3.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0634 -3.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2778 -3.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1032 -2.5203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7142 -1.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9362 -0.8572 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5397 -1.1596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 23 3 1 0 0 0 0 31 4 1 0 0 0 0 38 5 1 0 0 0 0 49 6 1 0 0 0 0 55 7 1 0 0 0 0 58 8 1 0 0 0 0 71 9 1 0 0 0 0 78 10 1 0 0 0 0 85 11 1 0 0 0 0 1 12 2 0 0 0 0 13 1 1 6 0 0 0 16 13 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 39 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 29 2 1 6 0 0 0 29 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 29 23 1 0 0 0 0 23 30 2 0 0 0 0 36 3 1 1 0 0 0 36 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 36 31 1 0 0 0 0 31 37 2 0 0 0 0 47 4 1 6 0 0 0 47 44 1 0 0 0 0 44 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 39 1 0 0 0 0 43 45 1 0 0 0 0 45 46 2 0 0 0 0 40 46 1 0 0 0 0 47 38 1 0 0 0 0 38 48 2 0 0 0 0 52 53 1 0 0 0 0 53 50 1 6 0 0 0 53 51 1 0 0 0 0 51 5 1 1 0 0 0 51 49 1 0 0 0 0 49 54 2 0 0 0 0 6 56 1 0 0 0 0 56 55 1 0 0 0 0 55 57 2 0 0 0 0 69 7 1 6 0 0 0 69 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 60 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 66 67 1 0 0 0 0 67 68 2 0 0 0 0 63 68 1 0 0 0 0 69 58 1 0 0 0 0 58 70 2 0 0 0 0 75 76 1 0 0 0 0 76 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 8 1 6 0 0 0 74 71 1 0 0 0 0 71 77 2 0 0 0 0 83 9 1 1 0 0 0 83 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 80 82 2 0 0 0 0 83 78 1 0 0 0 0 78 84 2 0 0 0 0 93 10 1 1 0 0 0 93 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 2 0 0 0 0 88 89 1 0 0 0 0 89 90 2 0 0 0 0 90 91 1 0 0 0 0 91 92 2 0 0 0 0 87 92 1 0 0 0 0 93 85 1 0 0 0 0 85 94 2 0 0 0 0 M END " A specific decapeptide obtained from the skin of Hila caerulea, an Australian amphibian. Caerulein is similar in action and composition to CHOLECYSTOKININ. It stimulates gastric, biliary, and pancreatic secretion; and certain smooth muscle. It is used in paralytic ileus and as diagnostic aid in pancreatic malfunction. f 20 24 14 0 0 14 38 NA 34 17 InChI=1S/C58H73N13O21S2/c1-29(72)49(71-57(87)40(23-31-12-14-33(15-13-31)92-94(89,90)91)68-56(86)43(26-48(78)79)69-52(82)37(16-18-44(59)73)65-51(81)36-17-19-45(74)63-36)58(88)62-28-46(75)64-41(24-32-27-61-35-11-7-6-10-34(32)35)54(84)66-38(20-21-93-2)53(83)70-42(25-47(76)77)55(85)67-39(50(60)80)22-30-8-4-3-5-9-30/h3-15,27,29,36-43,49,61,72H,16-26,28H2,1-2H3,(H2,59,73)(H2,60,80)(H,62,88)(H,63,74)(H,64,75)(H,65,81)(H,66,84)(H,67,85)(H,68,86)(H,69,82)(H,70,83)(H,71,87)(H,76,77)(H,78,79)(H,89,90,91)/t29-,36+,37+,38+,39+,40+,41+,42+,43+,49+/m1/s1 CSCC[C@H](NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC1=CC=C(OS(O)(=O)=O)C=C1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)[C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O 53 YRALAIOMGQZKOW-HYAOXDFASA-N 3712 C46H78N2O15 899.129 2473 3.4 -4.09 24916-52-7 201.45 2 Spiramycin III " -INDIGO-08151712112D 67 70 0 0 0 0 0 0 0 0999 V2000 -1.3994 -5.7347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3994 -6.5592 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2055 -5.2702 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1493 -6.5592 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2832 -7.4430 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9175 -5.6835 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2055 -4.4457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1493 -5.5669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7345 -7.4430 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9972 -7.0318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2832 -8.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9175 -6.5080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6335 -5.2702 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9175 -4.0345 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8634 -5.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8184 -6.4814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8147 -6.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7113 -7.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3994 -9.5769 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3475 -5.6835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6335 -4.4457 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9175 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5303 -6.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8970 -7.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4253 -7.0318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7206 -10.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1493 -9.5769 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0616 -5.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3475 -6.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3455 -4.0345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2444 -6.4814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5303 -5.2457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8970 -6.6185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9772 -6.8190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1493 -10.4014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7345 -8.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3455 -3.2100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9502 -6.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0575 -7.4430 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5565 -10.8249 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8147 -9.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6335 -2.7988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0595 -2.7967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7715 -7.0318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0575 -8.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5565 -11.6494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2685 -10.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8970 -8.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6315 -1.9723 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0595 -1.9743 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9772 -9.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2685 -12.0627 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9845 -10.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9175 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8193 -2.1155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3455 -1.5610 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7735 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2685 -12.8872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9845 -11.6494 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3455 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6904 -12.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4044 -11.6617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6904 -12.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2055 -6.0947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0534 -3.6335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1657 -11.2259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7345 -8.2389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 1 0 0 0 2 1 1 6 0 0 0 4 2 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 64 1 6 0 0 0 4 8 1 1 0 0 0 9 4 1 0 0 0 0 5 10 1 6 0 0 0 5 11 1 0 0 0 0 6 12 1 6 0 0 0 13 6 1 0 0 0 0 14 7 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 1 0 0 0 9 17 1 0 0 0 0 9 67 1 1 0 0 0 10 18 1 0 0 0 0 19 11 1 0 0 0 0 13 20 1 1 0 0 0 21 13 1 0 0 0 0 21 14 1 0 0 0 0 14 22 1 1 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 18 25 2 0 0 0 0 19 26 1 6 0 0 0 27 19 1 0 0 0 0 20 28 1 0 0 0 0 20 29 1 0 0 0 0 21 30 1 6 0 0 0 23 31 1 0 0 0 0 23 32 2 0 0 0 0 24 33 2 0 0 0 0 24 34 1 0 0 0 0 27 35 1 6 0 0 0 27 36 1 0 0 0 0 37 30 1 6 0 0 0 31 38 1 0 0 0 0 39 34 1 0 0 0 0 40 35 1 1 0 0 0 36 41 2 0 0 0 0 37 42 1 0 0 0 0 37 43 1 0 0 0 0 37 65 1 1 0 0 0 39 44 1 6 0 0 0 39 45 1 0 0 0 0 40 46 1 0 0 0 0 40 47 1 0 0 0 0 40 66 1 6 0 0 0 41 48 1 0 0 0 0 49 42 1 0 0 0 0 50 43 1 0 0 0 0 45 51 1 0 0 0 0 52 46 1 0 0 0 0 47 53 1 0 0 0 0 48 51 2 0 0 0 0 49 54 1 1 0 0 0 49 55 1 6 0 0 0 56 49 1 0 0 0 0 56 50 1 0 0 0 0 50 57 1 1 0 0 0 52 58 1 1 0 0 0 59 52 1 0 0 0 0 59 53 1 0 0 0 0 56 60 1 6 0 0 0 59 61 1 6 0 0 0 61 62 1 0 0 0 0 61 63 1 0 0 0 0 M END " f 0 39 7 0 0 3 14 NA 17 3 InChI=1S/C46H78N2O15/c1-13-35(50)60-34-24-36(51)56-27(3)17-15-14-16-18-33(61-37-20-19-32(47(8)9)28(4)57-37)26(2)23-31(21-22-49)42(43(34)55-12)63-45-40(52)39(48(10)11)41(29(5)59-45)62-38-25-46(7,54)44(53)30(6)58-38/h14-16,18,22,26-34,37-45,52-54H,13,17,19-21,23-25H2,1-12H3/b15-14+,18-16+/t26-,27-,28-,29-,30+,31+,32+,33+,34-,37+,38+,39-,40-,41-,42+,43+,44+,45+,46-/m1/s1 CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O[C@H]2CC[C@@H]([C@@H](C)O2)N(C)C)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)[C@H]1OC 23 HSZLKTCKAYXVBX-LYIMTGTFSA-N 3713 C42H65N13O10 912.063 3542 -5.17 -4.19 34273-10-4 355.05 3 saralasin " -INDIGO-08151712112D 65 67 0 0 0 0 0 0 0 0999 V2000 8.1200 2.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8726 2.3185 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5346 1.3529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4441 0.7253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2699 0.9184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1793 0.2907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1587 -0.6748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1339 -1.6622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3007 -1.9253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4510 2.1736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0364 3.4772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2837 3.8151 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2001 4.6359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2872 1.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7088 1.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3778 1.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1304 1.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7994 1.7874 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5520 1.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2209 1.9322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6356 0.6287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9562 1.4977 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3708 0.1942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1130 1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7019 -0.2886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8656 0.8701 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2803 -0.4335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9493 0.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0294 2.0288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0225 0.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6078 1.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8552 2.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1862 1.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4336 2.0771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3500 2.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5974 3.2358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0190 3.3806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7716 3.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6915 1.0632 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1061 -0.2403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8483 0.7735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4371 -0.7231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6009 0.4356 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0155 -0.8680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6845 -0.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7647 1.5943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2423 0.1459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3431 1.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4095 1.7874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1253 1.3772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7366 1.9312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3987 2.6838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5785 2.5949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4267 0.6287 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9949 0.4839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5799 -1.0508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7735 -1.2249 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4403 -1.9797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3804 -1.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5545 -1.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8324 -0.2654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4943 -2.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1928 -0.7026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9403 -1.4881 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2419 -2.8848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 14 3 1 0 0 0 0 24 4 1 0 0 0 0 30 5 1 0 0 0 0 41 6 1 0 0 0 0 47 7 1 0 0 0 0 56 8 1 0 0 0 0 62 9 1 0 0 0 0 1 10 2 0 0 0 0 1 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 22 2 1 1 0 0 0 22 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 22 14 1 0 0 0 0 14 23 2 0 0 0 0 27 28 1 0 0 0 0 28 25 1 0 0 0 0 28 26 1 0 0 0 0 26 3 1 1 0 0 0 26 24 1 0 0 0 0 24 29 2 0 0 0 0 39 4 1 6 0 0 0 39 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 2 0 0 0 0 32 38 1 0 0 0 0 39 30 1 0 0 0 0 30 40 2 0 0 0 0 44 45 1 0 0 0 0 45 42 1 0 0 0 0 45 43 1 0 0 0 0 43 5 1 1 0 0 0 43 41 1 0 0 0 0 41 46 2 0 0 0 0 54 6 1 6 0 0 0 54 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 49 53 1 0 0 0 0 54 47 1 0 0 0 0 47 55 2 0 0 0 0 61 56 2 0 0 0 0 57 56 1 1 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 7 1 0 0 0 0 57 7 1 0 0 0 0 63 64 1 0 0 0 0 64 8 1 6 0 0 0 64 62 1 0 0 0 0 62 65 2 0 0 0 0 M END " An octapeptide analog of angiotensin II (bovine) with amino acids 1 and 8 replaced with sarcosine and alanine, respectively. It is a highly specific competitive inhibitor of angiotensin II that is used in the diagnosis of HYPERTENSION. f 9 24 9 0 0 9 25 NA 23 13 InChI=1S/C42H65N13O10/c1-22(2)33(53-35(58)28(50-32(57)20-45-6)9-7-15-47-42(43)44)38(61)51-29(17-25-11-13-27(56)14-12-25)36(59)54-34(23(3)4)39(62)52-30(18-26-19-46-21-48-26)40(63)55-16-8-10-31(55)37(60)49-24(5)41(64)65/h11-14,19,21-24,28-31,33-34,45,56H,7-10,15-18,20H2,1-6H3,(H,46,48)(H,49,60)(H,50,57)(H,51,61)(H,52,62)(H,53,58)(H,54,59)(H,64,65)(H4,43,44,47)/t24-,28-,29-,30-,31-,33-,34-/m0/s1 CNCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(O)=O 32 PFGWGEPQIUAZME-NXSMLHPHSA-N OFM 3714 C51H79NO13 914.187 2446 7.04 -5.72 53123-88-9 195.43 3 sirolimus 17 -rolimus " -INDIGO-08151712112D 79 82 0 0 0 0 0 0 0 0999 V2000 0.9364 -5.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9364 -6.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6508 -6.6442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3653 -6.2317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3653 -5.4067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6508 -4.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3653 -7.8817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0798 -7.4692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0798 -6.6442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0798 -9.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7943 -8.7067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7943 -7.8817 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7943 -6.2317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7943 -5.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0798 -4.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2232 -5.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5087 -4.9942 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5087 -4.1692 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0798 -4.1692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5087 -9.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2232 -8.7067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2232 -7.8817 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5087 -7.4692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7943 -7.0567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3653 -4.5817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9377 -4.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9377 -4.1692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7943 -2.9317 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7943 -3.7567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2068 -2.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5568 -2.2172 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9693 -2.9317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6521 -5.4067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3666 -4.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0811 -5.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7956 -4.9942 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5100 -5.4067 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2396 -6.1211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0646 -6.1211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0811 -6.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0191 -5.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2081 -4.2797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3831 -4.2797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0191 -6.2317 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.6009 -4.8249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3047 -6.6442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3047 -7.4692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0191 -7.8817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7336 -7.4692 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.7336 -6.6442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9377 -7.4692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6521 -7.8817 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3666 -7.4692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0811 -7.8817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7956 -7.4692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5100 -7.8817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2396 -8.5961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0646 -8.5961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3666 -6.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1461 -8.1836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5586 -7.4692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0191 -7.0567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5100 -6.2317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9267 -5.9900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7943 -1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9693 -1.5027 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8423 -1.8047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8423 -2.6297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9693 -0.6777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2548 -1.0902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7943 -9.5317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2232 -7.0567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5087 -3.3442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7943 -4.5817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1298 -2.2183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9267 -6.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8896 -8.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3337 -4.1692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9212 -3.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 4 1 0 0 0 0 11 10 1 1 0 0 0 11 12 1 0 0 0 0 12 8 1 0 0 0 0 9 13 2 0 0 0 0 14 15 1 0 0 0 0 15 5 1 0 0 0 0 16 17 1 0 0 0 0 17 14 1 0 0 0 0 17 18 1 0 0 0 0 19 15 2 0 0 0 0 11 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 12 1 0 0 0 0 12 24 1 1 0 0 0 5 25 1 6 0 0 0 16 26 1 0 0 0 0 26 27 2 0 0 0 0 28 29 1 1 0 0 0 29 18 1 0 0 0 0 28 30 1 0 0 0 0 31 32 1 0 0 0 0 32 28 1 0 0 0 0 33 26 1 0 0 0 0 34 33 1 0 0 0 0 35 34 2 0 0 0 0 36 35 1 0 0 0 0 37 36 1 0 0 0 0 33 38 1 1 0 0 0 33 39 1 6 0 0 0 35 40 1 0 0 0 0 37 41 1 0 0 0 0 36 42 1 1 0 0 0 36 43 1 6 0 0 0 41 44 1 0 0 0 0 41 45 2 0 0 0 0 44 46 1 1 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 44 1 0 0 0 0 51 22 1 0 0 0 0 52 51 1 0 0 0 0 53 52 1 0 0 0 0 54 53 2 0 0 0 0 55 54 1 0 0 0 0 56 55 2 0 0 0 0 52 57 1 6 0 0 0 52 58 1 1 0 0 0 53 59 1 0 0 0 0 56 47 1 0 0 0 0 49 60 1 1 0 0 0 49 61 1 6 0 0 0 44 62 1 6 0 0 0 37 63 1 6 0 0 0 37 64 1 1 0 0 0 30 65 1 0 0 0 0 65 66 1 0 0 0 0 66 31 1 0 0 0 0 31 67 1 6 0 0 0 31 68 1 1 0 0 0 66 69 1 6 0 0 0 66 70 1 1 0 0 0 11 71 1 6 0 0 0 22 72 1 1 0 0 0 28 73 1 6 0 0 0 17 74 1 1 0 0 0 68 75 1 0 0 0 0 63 76 1 0 0 0 0 58 77 1 0 0 0 0 18 78 1 6 0 0 0 18 79 1 1 0 0 0 M END " A macrolide compound obtained from Streptomyces hygroscopicus that acts by selectively blocking the transcriptional activation of cytokines thereby inhibiting cytokine production. It is bioactive only when bound to IMMUNOPHILINS. Sirolimus is a potent immunosuppressant and possesses both antifungal and antineoplastic properties. Limited data describing efficacy in patients with COVID-19 is available. However, its efficacy and safety in the treatment of COVID-19 was not established. f 0 38 13 0 0 5 6 NA 14 3 InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1 CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)OC)CC[C@H]1O 30 11 QFJCIRLUMZQUOT-HPLJOQBZSA-N OFP 3715 C42H65N11O12 916.047 3069 -0.12 -4.28 33605-67-3 382.3 3 cargutocin -tocin " -INDIGO-08151712112D 66 67 0 0 0 0 0 0 0 0999 V2000 5.5162 1.5715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2306 1.9840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2306 0.3340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5162 -1.7285 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0872 -3.3785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6583 -1.7285 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2293 -0.9035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9141 -0.4910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0575 -0.9035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2009 -0.4910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6583 -0.9035 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9438 -0.4910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9438 0.3340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5162 0.7465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8017 1.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0872 1.5715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3727 -0.4910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0872 0.7465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3727 0.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9438 -1.3160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9451 0.7465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6596 1.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6596 2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9451 3.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9451 4.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6596 4.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6596 5.2840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3740 4.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3740 3.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9451 1.5715 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6596 0.3340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5162 -0.9035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9451 -0.9035 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9451 -1.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2306 -0.4910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3740 -0.9035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6596 -0.4910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8017 -0.4910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8017 -2.9660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5162 -2.5535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2306 -2.1410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9451 -2.5535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9451 -3.3785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6596 -2.1410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8017 -2.1410 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5162 -3.3785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3727 -2.1410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6583 -3.3785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6583 -4.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9438 -4.6160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3727 -4.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3727 -2.9660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0872 -1.7285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1996 -0.9035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5149 -0.4910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1996 -1.7285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3430 -0.4910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0575 -1.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6286 -1.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6286 -0.9035 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3430 -2.9660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3430 -2.1410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3430 0.3340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4864 -0.9035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7720 -0.4910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4864 -1.7285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 21 3 1 0 0 0 0 32 4 1 0 0 0 0 39 5 1 0 0 0 0 47 6 1 0 0 0 0 12 7 1 0 0 0 0 54 8 1 0 0 0 0 57 9 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 64 10 1 0 0 0 0 12 13 2 0 0 0 0 1 14 2 0 0 0 0 1 15 1 0 0 0 0 15 16 1 0 0 0 0 11 17 1 1 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 17 1 0 0 0 0 11 20 1 1 0 0 0 30 2 1 1 0 0 0 30 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 23 29 1 0 0 0 0 30 21 1 0 0 0 0 21 31 2 0 0 0 0 36 37 1 0 0 0 0 37 33 1 0 0 0 0 33 34 1 6 0 0 0 33 35 1 0 0 0 0 35 3 1 1 0 0 0 35 32 1 0 0 0 0 32 38 2 0 0 0 0 45 4 1 1 0 0 0 45 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 2 0 0 0 0 45 39 1 0 0 0 0 39 46 2 0 0 0 0 52 5 1 1 0 0 0 52 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 2 0 0 0 0 52 47 1 0 0 0 0 47 53 2 0 0 0 0 7 55 1 0 0 0 0 55 54 1 0 0 0 0 54 56 2 0 0 0 0 61 62 1 0 0 0 0 62 58 1 0 0 0 0 62 59 1 0 0 0 0 59 60 1 0 0 0 0 60 8 1 1 0 0 0 60 57 1 0 0 0 0 57 63 2 0 0 0 0 9 65 1 0 0 0 0 65 64 1 0 0 0 0 64 66 2 0 0 0 0 M END " f 6 25 11 0 0 11 18 NA 23 12 InChI=1S/C42H65N11O12/c1-5-23(4)36-42(65)51-27(15-16-31(43)55)39(62)52-30(19-32(44)56)40(63)50-26(37(60)47-21-35(59)49-28(17-22(2)3)38(61)46-20-33(45)57)9-7-6-8-10-34(58)48-29(41(64)53-36)18-24-11-13-25(54)14-12-24/h11-14,22-23,26-30,36,54H,5-10,15-21H2,1-4H3,(H2,43,55)(H2,44,56)(H2,45,57)(H,46,61)(H,47,60)(H,48,58)(H,49,59)(H,50,63)(H,51,65)(H,52,62)(H,53,64)/t23-,26-,27-,28-,29-,30-,36-/m0/s1 CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)CCCCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O 29 YHKWDHMRGAMOKU-DACMYBEBSA-N 4872 5091 706808-37-9 belatacept 1 -tacept Belatacept, a selective T-cell (lymphocyte) costimulation blocker, binds to CD80 and CD86 on antigen-presenting cells thereby blocking CD28 mediated costimulation of T lymphocytes. In vitro, belatacept inhibits T lymphocyte proliferation and the production of the cytokines interleukin-2, interferon-gamma, interleukin-4, and TNF-alfa. Activated T lymphocytes are the predominant mediators of immunologic rejection f NA 1 3729 C49H76O20 985.127 1543 0.93 -3.52 17575-22-3 288.28 3 lanatoside C " -INDIGO-08151712112D 76 84 0 0 0 0 0 0 0 0999 V2000 11.5764 -7.1990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5764 -6.3740 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5764 -5.5408 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8640 -6.7896 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.0012 -6.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5764 -4.6810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2888 -5.1253 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.8640 -5.1253 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1495 -6.3740 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.8640 -7.6207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0012 -5.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5857 -4.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8640 -4.3003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1495 -5.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4371 -6.7896 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1495 -8.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2674 -3.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9326 -3.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4371 -5.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4371 -7.6207 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7247 -6.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0299 -3.0310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1987 -3.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7247 -8.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0123 -6.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7259 -2.3575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0123 -7.6207 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2979 -8.0322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5834 -7.6207 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8690 -8.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5834 -6.7957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1545 -7.6207 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8690 -6.3822 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4400 -8.0322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1545 -6.7957 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8690 -5.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4400 -6.3822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7256 -6.7957 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0111 -6.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7256 -7.6207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2967 -6.7957 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0111 -8.0322 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5802 -6.3822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2967 -7.6207 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0111 -8.8572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5802 -8.0322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8657 -7.6207 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1533 -8.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8657 -6.7957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5632 -7.6207 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1533 -6.3822 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2695 -8.0445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5632 -6.7957 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1533 -5.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2695 -8.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2776 -6.3822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9839 -9.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5550 -9.2830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9921 -6.7957 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9921 -7.6207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7045 -6.3822 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7045 -8.0322 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7045 -5.5572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4210 -6.7957 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7045 -8.8572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4210 -7.6207 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1354 -6.3822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4190 -9.2707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1354 -8.0322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8640 -5.9646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1495 -7.1990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4371 -8.4457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5834 -8.4457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4400 -7.2072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8657 -8.4457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2776 -7.2072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 1 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 9 4 1 0 0 0 0 4 10 1 0 0 0 0 4 70 1 1 0 0 0 5 11 1 0 0 0 0 7 11 1 1 0 0 0 7 12 1 0 0 0 0 8 13 1 1 0 0 0 8 14 1 0 0 0 0 9 14 1 0 0 0 0 15 9 1 0 0 0 0 9 71 1 6 0 0 0 10 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 2 0 0 0 0 15 19 1 1 0 0 0 20 15 1 0 0 0 0 15 21 1 0 0 0 0 20 16 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 20 24 1 0 0 0 0 20 72 1 1 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 23 26 2 0 0 0 0 27 24 1 0 0 0 0 27 25 1 0 0 0 0 27 28 1 1 0 0 0 29 28 1 1 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 73 1 6 0 0 0 32 30 1 0 0 0 0 33 31 1 0 0 0 0 32 34 1 6 0 0 0 35 32 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 1 0 0 0 35 37 1 6 0 0 0 38 37 1 6 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 74 1 1 0 0 0 41 39 1 0 0 0 0 42 40 1 0 0 0 0 41 43 1 1 0 0 0 44 41 1 0 0 0 0 44 42 1 0 0 0 0 42 45 1 6 0 0 0 44 46 1 1 0 0 0 47 46 1 1 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 47 75 1 6 0 0 0 50 48 1 0 0 0 0 51 49 1 0 0 0 0 50 52 1 6 0 0 0 53 50 1 0 0 0 0 53 51 1 0 0 0 0 51 54 1 1 0 0 0 52 55 1 0 0 0 0 53 56 1 6 0 0 0 55 57 1 0 0 0 0 55 58 2 0 0 0 0 59 56 1 1 0 0 0 59 60 1 0 0 0 0 61 59 1 0 0 0 0 59 76 1 6 0 0 0 62 60 1 0 0 0 0 61 63 1 1 0 0 0 61 64 1 0 0 0 0 62 65 1 6 0 0 0 66 62 1 0 0 0 0 64 66 1 0 0 0 0 64 67 1 6 0 0 0 65 68 1 0 0 0 0 66 69 1 1 0 0 0 M END " f 0 45 4 0 0 2 12 NA 20 8 InChI=1S/C49H76O20/c1-21-43(67-38-17-32(53)44(22(2)62-38)68-39-18-33(64-24(4)51)45(23(3)63-39)69-46-42(58)41(57)40(56)34(19-50)66-46)31(52)16-37(61-21)65-27-9-11-47(5)26(14-27)7-8-29-30(47)15-35(54)48(6)28(10-12-49(29,48)59)25-13-36(55)60-20-25/h13,21-23,26-35,37-46,50,52-54,56-59H,7-12,14-20H2,1-6H3/t21-,22-,23-,26-,27+,28-,29-,30+,31+,32+,33+,34-,35-,37+,38+,39+,40-,41+,42-,43-,44-,45-,46-,47+,48+,49+/m1/s1 C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](OC(C)=O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1 43 JAYAGJDXJIDEKI-BNNXBDHTSA-N 4013 MgO 40.304 4293 -1.32 1309-48-4 17.07 magnesium oxide 57 " -INDIGO-08151712122D 2 1 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.8545 0.0000 Mg 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.8545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 M END " Magnesium oxide (MgO). An inorganic compound that occurs in nature as the mineral periclase. In aqueous media combines quickly with water to form magnesium hydroxide. It is used as an antacid and mild laxative and has many nonmedicinal uses. f 0 0 0 0 0 0 0 NA 1 0 InChI=1S/Mg.O O=[Mg] 1 54 CPLXHLVBOLITMK-UHFFFAOYSA-N 3716 C46H64O19 920.999 1296 3.19 -4.74 10176-39-3 233.41 2 gitoformate " -INDIGO-08151712112D 68 75 0 0 0 0 0 0 0 0999 V2000 2.7124 -7.7115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -6.9152 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4975 -6.0841 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7851 -7.3308 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9244 -6.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -5.2591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2099 -5.6665 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7851 -5.6665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -6.9152 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7851 -8.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9244 -6.0841 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2099 -4.8415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -6.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3603 -7.3308 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0727 -8.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6388 -5.6706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5569 -4.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8936 -4.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3603 -6.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3603 -8.1619 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3521 -6.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3532 -6.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 -3.5661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6562 -3.5661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3521 -8.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0645 -7.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0677 -5.6706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3501 -2.8885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0645 -8.1619 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7790 -8.5734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4934 -8.1619 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2079 -8.5734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4934 -7.3369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9244 -8.1619 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2079 -6.9234 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6388 -8.5734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9244 -7.3369 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2079 -6.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3532 -8.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6367 -6.9234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0677 -8.5734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6367 -6.0984 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9244 -5.6890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3512 -5.6869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9223 -4.8619 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3512 -4.8640 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2079 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6367 -4.4484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0656 -4.4505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -4.8742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6367 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -4.4627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9223 -3.2119 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9223 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2079 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2079 -1.9734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4934 -3.2140 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2079 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4934 -2.3870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7790 -3.6255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4934 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7790 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7790 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0645 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3501 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -6.5058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -7.7402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3603 -8.9869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 1 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 1 0 0 0 8 13 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 1 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 14 19 1 1 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 15 20 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 22 27 2 0 0 0 0 23 24 1 0 0 0 0 23 28 2 0 0 0 0 25 29 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 1 0 0 0 31 30 1 1 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 34 36 1 6 0 0 0 34 37 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 1 0 0 0 36 39 1 0 0 0 0 37 40 1 6 0 0 0 39 41 2 0 0 0 0 42 40 1 1 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 43 45 1 0 0 0 0 44 46 1 0 0 0 0 45 47 1 6 0 0 0 45 48 1 0 0 0 0 46 48 1 0 0 0 0 46 49 1 1 0 0 0 47 50 1 0 0 0 0 48 51 1 6 0 0 0 50 52 2 0 0 0 0 53 51 1 1 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 54 56 1 0 0 0 0 55 57 1 0 0 0 0 56 58 1 6 0 0 0 56 59 1 0 0 0 0 57 59 1 0 0 0 0 57 60 1 1 0 0 0 58 61 1 0 0 0 0 59 62 1 6 0 0 0 61 63 2 0 0 0 0 62 64 1 0 0 0 0 64 65 2 0 0 0 0 4 66 1 1 0 0 0 9 67 1 6 0 0 0 20 68 1 1 0 0 0 M END " f 0 38 8 0 0 6 17 NA 19 1 InChI=1S/C46H64O19/c1-24-41(59-23-51)32(55-19-47)14-38(60-24)64-43-26(3)62-39(16-34(43)57-21-49)65-42-25(2)61-37(15-33(42)56-20-48)63-29-8-10-44(4)28(13-29)6-7-31-30(44)9-11-45(5)40(27-12-36(52)54-18-27)35(58-22-50)17-46(31,45)53/h12,19-26,28-35,37-43,53H,6-11,13-18H2,1-5H3/t24-,25-,26+,28-,29+,30+,31-,32+,33+,34-,35+,37+,38+,39-,40+,41-,42-,43+,44+,45-,46+/m1/s1 C[C@H]1O[C@H](C[C@H](OC=O)[C@@H]1OC=O)O[C@H]1[C@H](C)O[C@@H](C[C@H]1OC=O)O[C@@H]1[C@@H](C)O[C@H](C[C@@H]1OC=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H]([C@H](C[C@]32O)OC=O)C2=CC(=O)OC2)C1 47 DOMHWKQEPDYUQX-QDMRMOHQSA-N 3717 C47H73NO17 924.091 197 -3.65 -4.05 1397-89-3 319.61 3 amphotericin B 3 -tricin " -INDIGO-08151712112D 65 67 0 0 0 0 0 0 0 0999 V2000 8.2205 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5061 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5061 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2205 -0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9350 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9350 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6495 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6495 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3639 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6495 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2205 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7916 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5061 -2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5061 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7916 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5061 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7916 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7916 -4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5061 -5.3626 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2205 -4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2205 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9350 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9350 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5061 -6.1876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0771 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0771 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3627 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6482 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9337 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7916 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2192 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5048 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7903 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0758 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3614 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3531 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0676 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7821 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4965 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2110 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9255 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2110 -0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9255 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4965 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4965 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7821 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7821 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2110 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0676 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3531 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0676 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3614 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3614 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0758 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7903 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7903 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5048 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2192 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9337 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6482 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9337 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3627 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6482 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0771 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0771 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 6 0 0 0 5 8 1 1 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 4 11 1 6 0 0 0 2 12 1 6 0 0 0 11 13 1 0 0 0 0 13 14 1 1 0 0 0 13 15 1 0 0 0 0 16 14 1 1 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 1 0 0 0 20 23 1 1 0 0 0 19 24 1 6 0 0 0 18 25 1 1 0 0 0 15 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 2 30 1 1 0 0 0 29 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 1 6 0 0 0 40 42 1 0 0 0 0 42 43 1 1 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 6 0 0 0 45 47 1 0 0 0 0 45 48 1 6 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 2 0 0 0 0 50 52 1 0 0 0 0 52 53 1 1 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 1 0 0 0 55 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 59 61 1 1 0 0 0 60 62 1 0 0 0 0 60 63 1 1 0 0 0 62 64 1 0 0 0 0 64 65 1 1 0 0 0 64 12 1 0 0 0 0 M END " Macrolide antifungal antibiotic produced by Streptomyces nodosus obtained from soil of the Orinoco river region of Venezuela. f 0 31 16 0 0 2 3 NA 18 12 InChI=1S/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31+,32+,33-,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1 C[C@H]1O[C@@H](O[C@@H]2C[C@@H]3O[C@@](O)(C[C@H](O)[C@H]3C(O)=O)C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@@H](C)[C@H](C)[C@H](O)[C@@H](C)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\2)[C@@H](O)[C@@H](N)[C@@H]1O 24 3 APKFDSVGJQXUKY-INPOYWNPSA-N OFP 3718 C47H75NO17 926.107 1977 -3.2 -4.03 1400-61-9 319.61 3 nystatin 121 -tricin " -INDIGO-08151712112D 65 67 0 0 0 0 0 0 0 0999 V2000 -2.4161 -1.6795 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4161 -0.8545 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1305 -2.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7016 -0.4420 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1305 -0.4420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7016 -2.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9871 -1.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2727 -2.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4418 -1.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 -2.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7016 0.3830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9871 -0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9871 0.7955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4161 0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2727 0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4418 0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2727 -0.4420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 0.3830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8708 0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 -0.4420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5852 0.3830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2997 0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5852 -0.4420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0142 0.3830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7286 0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0142 -0.4420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4431 0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1576 0.7955 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8721 0.3830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1576 1.6205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5865 0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8721 -0.4420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3010 0.3830 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0155 0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3010 -0.4420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0155 -0.8545 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7299 -0.4420 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7299 0.3830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4444 0.7955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5865 -0.0295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0155 -1.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4444 -0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1589 -0.4420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4444 -1.6795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3010 -2.0920 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3010 -2.9170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5865 -1.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3010 -3.7420 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5865 -4.1545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5865 -4.9795 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3010 -5.3920 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0155 -4.9795 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0155 -4.1545 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8720 -2.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1576 -1.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4431 -2.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7286 -1.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0142 -2.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2997 -1.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5852 -2.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8707 -1.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7299 -3.7420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7299 -5.3920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3010 -6.2170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8720 -5.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 6 0 0 0 2 4 1 0 0 0 0 2 5 1 1 0 0 0 1 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 6 0 0 0 11 13 1 0 0 0 0 11 14 1 6 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 1 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 1 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 1 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 1 0 0 0 29 31 1 0 0 0 0 29 32 1 1 0 0 0 33 31 1 6 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 34 38 1 0 0 0 0 34 33 1 0 0 0 0 33 35 1 0 0 0 0 38 39 1 6 0 0 0 33 40 1 1 0 0 0 36 41 1 6 0 0 0 37 42 1 1 0 0 0 42 43 1 0 0 0 0 42 44 2 0 0 0 0 41 45 1 0 0 0 0 45 46 1 1 0 0 0 45 47 1 0 0 0 0 48 46 1 1 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 48 49 1 0 0 0 0 48 53 1 0 0 0 0 47 54 2 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 60 61 1 0 0 0 0 10 61 1 0 0 0 0 53 62 1 1 0 0 0 52 63 1 1 0 0 0 51 64 1 6 0 0 0 50 65 1 1 0 0 0 M END " Macrolide antifungal antibiotic complex produced by Streptomyces noursei, S. aureus, and other Streptomyces species. The biologically active components of the complex are nystatin A1, A2, and A3. f 0 33 14 0 0 2 3 NA 18 12 InChI=1S/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-36(53)35(52)20-19-31(49)21-32(50)22-33(51)23-39(55)62-29(3)28(2)42(27)56/h5-6,8,10-18,27-38,40-44,46,49-54,56-58,61H,7,9,19-26,48H2,1-4H3,(H,59,60)/b6-5+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31+,32+,33+,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1 C[C@H]1O[C@@H](O[C@@H]2C[C@@H]3O[C@@](O)(C[C@H](O)[C@H]3C(O)=O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@@H](C)[C@H](C)[C@H](O)[C@@H](C)\C=C\C=C\CC\C=C\C=C\C=C\C=C\2)[C@@H](O)[C@@H](N)[C@@H]1O 23 119 VQOXZBDYSJBXMA-NQTDYLQESA-N OFP 3719 C53H72N2O12 929.16 661 3.3 -7.63 96946-42-8 126.44 2 cisatracurium 31 -curium " -INDIGO-08151712112D 67 72 0 0 0 0 0 0 0 0999 V2000 5.7173 -3.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7173 -4.4497 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0026 -3.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4299 -4.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0047 -4.8654 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0 5.0026 -2.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2859 -3.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4299 -5.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1425 -4.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2879 -4.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0047 -4.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0047 -5.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2859 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5712 -3.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1425 -6.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7173 -6.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8551 -4.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5733 -4.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2859 -1.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5712 -2.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8551 -5.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5698 -4.4538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8586 -4.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0006 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5698 -6.1104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2844 -4.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1440 -4.8654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8586 -3.6286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1419 -2.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2844 -5.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4293 -4.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7147 -4.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7147 -4.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4293 -4.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1440 -4.8654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8586 -4.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5733 -4.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8586 -3.6286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2879 -4.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0026 -4.8654 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0 -4.2879 -5.2790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7152 -4.4497 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0026 -5.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7152 -3.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4299 -4.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7152 -6.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0006 -3.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4299 -5.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1425 -4.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0006 -2.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2859 -3.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1425 -6.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8551 -4.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2859 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5712 -3.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8551 -5.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5698 -4.4538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2859 -1.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5712 -2.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5698 -6.1104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2844 -4.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0006 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2844 -5.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 -2.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 1 1 6 0 0 0 2 4 1 0 0 0 0 5 2 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 6 0 0 0 5 11 1 1 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 8 15 2 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 12 16 1 0 0 0 0 13 19 1 0 0 0 0 13 20 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 23 29 2 0 0 0 0 25 30 1 0 0 0 0 26 31 1 0 0 0 0 28 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 2 0 0 0 0 39 41 1 0 0 0 0 42 41 1 1 0 0 0 42 43 1 6 0 0 0 44 42 1 0 0 0 0 42 45 1 0 0 0 0 44 46 1 1 0 0 0 44 47 1 0 0 0 0 45 48 1 0 0 0 0 46 49 1 0 0 0 0 47 50 1 0 0 0 0 47 51 2 0 0 0 0 48 50 1 0 0 0 0 49 52 2 0 0 0 0 49 53 1 0 0 0 0 50 54 2 0 0 0 0 51 55 1 0 0 0 0 52 56 1 0 0 0 0 53 57 2 0 0 0 0 54 58 1 0 0 0 0 55 58 2 0 0 0 0 55 59 1 0 0 0 0 56 60 1 0 0 0 0 56 61 2 0 0 0 0 57 61 1 0 0 0 0 58 62 1 0 0 0 0 59 63 1 0 0 0 0 60 64 1 0 0 0 0 61 65 1 0 0 0 0 62 66 1 0 0 0 0 65 67 1 0 0 0 0 M CHG 2 5 1 42 1 M END " f 24 27 2 0 0 2 26 NA 14 0 InChI=1S/C53H72N2O12/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3/q+2/t42-,43-,54-,55-/m1/s1 COC1=C(OC)C=C(C[C@@H]2C3=CC(OC)=C(OC)C=C3CC[N@+]2(C)CCC(=O)OCCCCCOC(=O)CC[N@@+]2(C)CCC3=CC(OC)=C(OC)C=C3[C@H]2CC2=CC(OC)=C(OC)C=C2)C=C1 36 15 YXSLJKQTIDHPOT-LJCJQEJUSA-N OFP 3720 C53H72N2O12 929.16 259 3.3 -7.63 64228-79-1 126.44 2 atracurium 8 -curium " -INDIGO-08151712112D 67 72 0 0 0 0 0 0 0 0999 V2000 5.7213 -3.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7213 -4.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0067 -3.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4360 -4.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0087 -4.8654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0067 -2.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2920 -3.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4360 -5.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1486 -4.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2941 -4.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0087 -4.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0087 -5.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2920 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5774 -3.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1486 -6.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7213 -6.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8612 -4.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5794 -4.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2920 -1.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5774 -2.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8612 -5.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5758 -4.4538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8648 -4.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0067 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8627 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5758 -6.1104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2905 -4.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1501 -4.8654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8648 -3.6286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1481 -2.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2905 -5.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4354 -4.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7208 -4.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0061 -4.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7085 -4.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4232 -4.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1378 -4.8654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8525 -4.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5671 -4.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8525 -3.6286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2818 -4.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9985 -4.8654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9985 -4.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7111 -4.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9985 -5.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7111 -3.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4237 -4.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7111 -6.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4237 -3.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4237 -5.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1363 -4.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1384 -3.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4237 -2.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1363 -6.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8489 -4.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8551 -3.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1384 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8489 -5.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5636 -4.4538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5758 -3.6122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8551 -2.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5636 -6.1104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2782 -4.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2905 -3.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5677 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2782 -5.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2905 -2.3754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 8 15 2 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 12 16 1 0 0 0 0 13 19 1 0 0 0 0 13 20 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 23 29 2 0 0 0 0 25 30 1 0 0 0 0 26 31 1 0 0 0 0 28 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 42 45 1 0 0 0 0 44 46 1 0 0 0 0 44 47 1 0 0 0 0 45 48 1 0 0 0 0 46 49 1 0 0 0 0 47 50 1 0 0 0 0 47 51 2 0 0 0 0 48 50 1 0 0 0 0 49 52 2 0 0 0 0 49 53 1 0 0 0 0 50 54 2 0 0 0 0 51 55 1 0 0 0 0 52 56 1 0 0 0 0 53 57 2 0 0 0 0 54 58 1 0 0 0 0 55 58 2 0 0 0 0 55 59 1 0 0 0 0 56 60 1 0 0 0 0 56 61 2 0 0 0 0 57 61 1 0 0 0 0 58 62 1 0 0 0 0 59 63 1 0 0 0 0 60 64 1 0 0 0 0 61 65 1 0 0 0 0 62 66 1 0 0 0 0 65 67 1 0 0 0 0 M CHG 2 5 1 42 1 M END " A non-depolarizing neuromuscular blocking agent with short duration of action. Its lack of significant cardiovascular effects and its lack of dependence on good kidney function for elimination provide clinical advantage over alternate non-depolarizing neuromuscular blocking agents. f 24 27 2 0 0 2 26 NA 14 0 InChI=1S/C53H72N2O12/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3/q+2 COC1=C(OC)C=C(CC2C3=CC(OC)=C(OC)C=C3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCC3=CC(OC)=C(OC)C=C3C2CC2=CC(OC)=C(OC)C=C2)C=C1 36 5 YXSLJKQTIDHPOT-UHFFFAOYSA-N OFP 3732 C43H67N11O12S2 994.19 3008 -0.02 -4.28 90779-69-4 365.67 3 atosiban " -INDIGO-08151712112D 70 72 0 0 0 0 0 0 0 0999 V2000 6.5705 -2.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8561 -2.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8561 -3.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5705 -4.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2850 -3.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2850 -2.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1416 -2.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9995 -4.0366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1416 -1.5616 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4271 -1.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8561 -1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7126 -1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9982 -1.1491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7127 -2.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9982 -2.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9982 -5.1759 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8561 -0.3241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5705 -1.5616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2850 -1.1491 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9995 -1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7139 -1.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9995 -2.3866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2850 -0.3241 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9995 0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5705 0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5705 0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4284 -1.5616 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1429 -1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4284 -2.3866 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1429 -2.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7140 -2.7991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8574 -1.5616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1429 -0.3241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5718 -1.1491 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2863 -1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5718 -0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2863 0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2863 0.9134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0008 -0.3241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0008 -1.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2863 -2.3866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7152 -1.5615 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.4297 -1.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7152 -2.3865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1442 -1.5615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.4297 -0.3240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2304 -2.3820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0374 -2.5535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4499 -1.8391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8979 -1.2260 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.6948 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4916 -1.2260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.6948 -0.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0750 -0.6426 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.8719 -0.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8615 0.1543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4448 0.7376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2313 1.5345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8147 2.1179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.4553 -0.2728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0854 -1.6530 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.5021 -2.2364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5021 -3.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7876 -3.4739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2165 -3.4739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7152 -5.1173 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.7139 -3.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4284 -4.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5705 -0.7366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1429 -1.9741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 9 7 1 1 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 19 23 1 0 0 0 0 23 24 1 6 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 21 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 1 0 0 0 28 32 1 0 0 0 0 28 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 1 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 2 0 0 0 0 35 40 1 0 0 0 0 35 41 2 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 6 0 0 0 43 45 1 0 0 0 0 43 46 2 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 45 47 1 0 0 0 0 45 50 1 0 0 0 0 50 51 1 6 0 0 0 51 52 1 0 0 0 0 51 53 2 0 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 1 1 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 55 60 2 0 0 0 0 55 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 44 66 1 0 0 0 0 16 66 1 0 0 0 0 8 67 1 0 0 0 0 67 68 1 0 0 0 0 19 69 1 6 0 0 0 27 70 1 1 0 0 0 M END " Atosiban is a synthetic peptide which is a competitive antagonist of human oxytocin at receptor level. In human pre-term labour, atosiban at the recommended dosage antagonises uterine contractions and induces uterine quiescence. f 6 27 10 0 0 10 18 NA 23 11 InChI=1S/C43H67N11O12S2/c1-5-23(3)35-41(63)53-36(24(4)55)42(64)50-29(20-32(45)56)38(60)51-30(43(65)54-17-8-10-31(54)40(62)49-27(9-7-16-44)37(59)47-21-33(46)57)22-68-67-18-15-34(58)48-28(39(61)52-35)19-25-11-13-26(14-12-25)66-6-2/h11-14,23-24,27-31,35-36,55H,5-10,15-22,44H2,1-4H3,(H2,45,56)(H2,46,57)(H,47,59)(H,48,58)(H,49,62)(H,50,64)(H,51,60)(H,52,61)(H,53,63)/t23-,24+,27-,28+,29-,30-,31-,35-,36-/m0/s1 CCOC1=CC=C(C[C@H]2NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)[C@@H](C)CC)[C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)C=C1 32 VWXRQYYUEIYXCZ-OBIMUBPZSA-N 3739 C56H78N2O16 1035.237 2974 1.14 -7.09 133814-18-3 163.36 2 doxacurium -curium " -INDIGO-08151712112D 76 81 0 0 0 0 0 0 0 0999 V2000 5.3569 -3.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3569 -4.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6422 -3.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0695 -5.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6443 -5.0333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6422 -2.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 -3.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0695 -5.8647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7821 -4.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 -4.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6443 -5.8647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2129 -3.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7821 -6.2804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3569 -6.2804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7821 -3.7924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4968 -5.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2149 -5.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 -1.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2129 -2.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 -3.6245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4968 -5.8647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4968 -3.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2114 -4.6217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5003 -4.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2149 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7836 -3.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2114 -6.2784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9261 -5.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7856 -5.0333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7836 -2.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9261 -5.8647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0710 -4.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 -5.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0710 -3.7965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -4.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -4.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7897 -4.6217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -3.3849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5044 -4.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2190 -4.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9337 -4.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6484 -4.6217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3610 -4.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6484 -5.4531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3610 -3.3378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0736 -4.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3610 -5.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6463 -2.9262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0736 -5.4531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7862 -4.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6463 -2.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9317 -3.3378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7862 -5.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7862 -3.3808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4988 -4.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9317 -1.6873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2170 -2.9262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4988 -5.4531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5009 -2.9692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2135 -4.2101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9317 -0.8621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2170 -2.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5023 -3.3378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2135 -5.8668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9282 -4.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2170 -0.4505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5023 -1.6873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 -2.9262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9282 -5.4531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 -2.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9339 -5.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6465 -3.7935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9298 -5.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6424 -4.2051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 5 2 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 15 1 0 0 0 0 12 19 1 0 0 0 0 12 20 2 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 16 23 1 0 0 0 0 17 22 2 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 19 26 1 0 0 0 0 20 27 1 0 0 0 0 21 28 1 0 0 0 0 22 29 1 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 27 32 1 0 0 0 0 29 33 1 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 44 43 1 0 0 0 0 45 44 1 0 0 0 0 44 46 1 0 0 0 0 45 47 1 0 0 0 0 45 48 1 0 0 0 0 46 49 1 0 0 0 0 47 50 1 0 0 0 0 48 51 1 0 0 0 0 48 52 2 0 0 0 0 49 51 1 0 0 0 0 50 53 2 0 0 0 0 50 54 1 0 0 0 0 51 55 2 0 0 0 0 52 56 1 0 0 0 0 52 57 1 0 0 0 0 53 58 1 0 0 0 0 54 59 2 0 0 0 0 55 60 1 0 0 0 0 56 61 1 0 0 0 0 57 60 2 0 0 0 0 57 62 1 0 0 0 0 58 63 1 0 0 0 0 58 64 2 0 0 0 0 59 64 1 0 0 0 0 59 65 1 0 0 0 0 60 66 1 0 0 0 0 62 67 1 0 0 0 0 63 68 1 0 0 0 0 64 69 1 0 0 0 0 65 70 1 0 0 0 0 66 71 1 0 0 0 0 69 72 1 0 0 0 0 44 73 1 0 0 0 0 45 74 1 0 0 0 0 5 75 1 0 0 0 0 2 76 1 0 0 0 0 M CHG 2 5 1 44 1 M END " according to Unlisted Drugs, BW-A938U is a bis-benzylisoquinolinium diester and a highly potent neuromuscular blocker t 24 30 2 0 0 2 29 NA 18 0 InChI=1S/C56H78N2O16/c1-57(23-19-37-33-45(65-7)53(69-11)55(71-13)49(37)39(57)27-35-29-41(61-3)51(67-9)42(30-35)62-4)21-15-25-73-47(59)17-18-48(60)74-26-16-22-58(2)24-20-38-34-46(66-8)54(70-12)56(72-14)50(38)40(58)28-36-31-43(63-5)52(68-10)44(32-36)64-6/h29-34,39-40H,15-28H2,1-14H3/q+2 COC1=CC(CC2C3=C(OC)C(OC)=C(OC)C=C3CC[N+]2(C)CCCOC(=O)CCC(=O)OCCC[N+]2(C)CCC3=CC(OC)=C(OC)C(OC)=C3C2CC2=CC(OC)=C(OC)C(OC)=C2)=CC(OC)=C1OC 36 GBLRQXKSCRCLBZ-UHFFFAOYSA-N OFM 3734 C43H66N12O12S2 1007.19 2042 0.06 -4.26 50-56-6 399.53 3 oxytocin 18 -tocin " -INDIGO-08151712112D 70 72 0 0 0 0 0 0 0 0999 V2000 4.1387 -0.3881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3103 -1.1951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0510 -2.5119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0619 -1.6628 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3319 0.5032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9888 2.1171 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4196 2.6270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 2.8819 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4524 3.2175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3089 2.8050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8345 3.2175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2664 -2.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5365 -0.0910 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7080 -0.8980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0949 -1.4500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6533 -2.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4488 -2.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8357 -2.7669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2226 -3.3189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3941 -4.1259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7810 -4.6779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9964 -4.4230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3833 -4.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8249 -3.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4379 -3.0640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6641 -1.9599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6203 -3.0218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5034 -0.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6749 -1.1108 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2880 -0.5588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8903 -0.8559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2334 -2.4698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8465 -1.9178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2880 -0.0489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7735 1.8622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7296 0.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3427 1.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1273 1.0973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2989 0.2904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7404 1.6494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9450 1.0552 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3866 2.4142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0327 3.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4304 3.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2589 4.2831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4743 4.5380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8720 4.8351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8173 2.9241 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8612 3.9860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8065 2.0749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1496 0.4610 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9780 1.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5911 1.8200 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1934 1.5229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1668 2.8050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8813 3.2175 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9675 4.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7745 4.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1870 3.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1668 1.9800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0234 3.2175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0234 0.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7379 1.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7379 2.8050 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3089 1.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0234 1.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0234 4.0425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1200 2.8050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5945 3.2175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1200 1.9800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 12 3 1 0 0 0 0 17 4 1 0 0 0 0 28 5 1 0 0 0 0 35 6 1 0 0 0 0 43 7 1 0 0 0 0 50 8 1 0 0 0 0 55 9 1 0 0 0 0 61 10 1 0 0 0 0 68 11 1 0 0 0 0 13 51 1 0 0 0 0 15 2 1 1 0 0 0 15 14 1 0 0 0 0 14 13 1 0 0 0 0 15 12 1 0 0 0 0 12 16 2 0 0 0 0 26 3 1 6 0 0 0 26 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 19 25 1 0 0 0 0 26 17 1 0 0 0 0 17 27 2 0 0 0 0 32 33 1 0 0 0 0 33 29 1 0 0 0 0 29 30 1 1 0 0 0 29 31 1 0 0 0 0 31 4 1 6 0 0 0 31 28 1 0 0 0 0 28 34 2 0 0 0 0 41 5 1 6 0 0 0 41 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 2 0 0 0 0 41 35 1 0 0 0 0 35 42 2 0 0 0 0 48 6 1 6 0 0 0 48 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 2 0 0 0 0 48 43 1 0 0 0 0 43 49 2 0 0 0 0 53 7 1 1 0 0 0 53 52 1 0 0 0 0 52 51 1 0 0 0 0 53 50 1 0 0 0 0 50 54 2 0 0 0 0 60 55 2 0 0 0 0 56 55 1 6 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 8 1 0 0 0 0 56 8 1 0 0 0 0 65 66 1 0 0 0 0 66 62 1 0 0 0 0 66 63 1 0 0 0 0 63 64 1 0 0 0 0 64 9 1 1 0 0 0 64 61 1 0 0 0 0 61 67 2 0 0 0 0 10 69 1 0 0 0 0 69 68 1 0 0 0 0 68 70 2 0 0 0 0 M END " A nonapeptide hormone released from the neurohypophysis (PITUITARY GLAND, POSTERIOR). It differs from VASOPRESSIN by two amino acids at residues 3 and 8. Oxytocin acts on SMOOTH MUSCLE CELLS, such as causing UTERINE CONTRACTIONS and MILK EJECTION. f 6 26 11 0 0 11 17 NA 24 12 InChI=1S/C43H66N12O12S2/c1-5-22(4)35-42(66)49-26(12-13-32(45)57)38(62)51-29(17-33(46)58)39(63)53-30(20-69-68-19-25(44)36(60)50-28(40(64)54-35)16-23-8-10-24(56)11-9-23)43(67)55-14-6-7-31(55)41(65)52-27(15-21(2)3)37(61)48-18-34(47)59/h8-11,21-22,25-31,35,56H,5-7,12-20,44H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,66)(H,50,60)(H,51,62)(H,52,65)(H,53,63)(H,54,64)/t22-,25-,26-,27-,28-,29-,30-,31-,35-/m0/s1 CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O 33 16 XNOPRXBHLZRZKH-DSZYJQQASA-N OFP 3735 C43H65N11O12S2 992.18 3126 0.73 -4.37 113-78-0 373.51 3 demoxytocin -tocin " -INDIGO-08151712112D 68 70 0 0 0 0 0 0 0 0999 V2000 4.5613 1.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7328 2.7747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9590 1.6706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0137 -0.2404 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2837 -2.4064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1014 -2.3642 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5321 -2.8741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3495 -3.2097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 -2.7972 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9373 -3.2097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1744 1.4157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7767 1.7128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4883 -1.8122 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7037 -2.0671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0906 -1.5151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6052 0.9058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2182 0.3538 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0467 -0.4532 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6598 -1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1305 2.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6890 3.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0759 4.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2913 4.1337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6782 4.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8497 5.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2366 6.0447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6343 5.7476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2474 5.1956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5175 3.0296 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9152 2.7325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4006 0.3116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3567 1.3735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9698 0.8215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5721 1.1186 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3129 2.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5283 2.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6160 0.0567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4552 -1.5994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6268 -0.7924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7983 0.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5829 0.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1960 -0.2826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7545 1.0764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8422 -1.0474 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2399 -1.3445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8860 -2.1093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3276 -3.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -4.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7253 -3.7654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7691 -4.8273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4991 -2.6613 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0575 -1.3023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0640 -2.7972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7785 -3.2097 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8647 -4.0302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6717 -4.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0842 -3.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0640 -1.9722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 -3.2097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 -0.7347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 -1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 -2.7972 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7939 -1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 -1.5597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 -4.0347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2228 -2.7972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5084 -3.2097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2228 -1.9722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 20 3 1 0 0 0 0 31 4 1 0 0 0 0 38 5 1 0 0 0 0 46 6 1 0 0 0 0 14 7 1 0 0 0 0 53 8 1 0 0 0 0 59 9 1 0 0 0 0 66 10 1 0 0 0 0 1 11 2 0 0 0 0 1 12 1 0 0 0 0 6 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 13 19 1 1 0 0 0 29 2 1 1 0 0 0 29 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 22 28 1 0 0 0 0 29 20 1 0 0 0 0 20 30 2 0 0 0 0 35 36 1 0 0 0 0 36 32 1 0 0 0 0 32 33 1 6 0 0 0 32 34 1 0 0 0 0 34 3 1 1 0 0 0 34 31 1 0 0 0 0 31 37 2 0 0 0 0 44 4 1 1 0 0 0 44 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 2 0 0 0 0 44 38 1 0 0 0 0 38 45 2 0 0 0 0 51 5 1 1 0 0 0 51 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 2 0 0 0 0 51 46 1 0 0 0 0 46 52 2 0 0 0 0 58 53 2 0 0 0 0 54 53 1 1 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 7 1 0 0 0 0 54 7 1 0 0 0 0 63 64 1 0 0 0 0 64 60 1 0 0 0 0 64 61 1 0 0 0 0 61 62 1 0 0 0 0 62 8 1 6 0 0 0 62 59 1 0 0 0 0 59 65 2 0 0 0 0 9 67 1 0 0 0 0 67 66 1 0 0 0 0 66 68 2 0 0 0 0 M END " octa-peptide lacking free amino group on cystine residue; RN given refers to cpd without isomeric designation f 6 26 11 0 0 11 17 NA 23 11 InChI=1S/C43H65N11O12S2/c1-5-23(4)36-42(65)49-26(12-13-32(44)56)38(61)50-29(19-33(45)57)39(62)52-30(21-68-67-16-14-35(59)48-28(40(63)53-36)18-24-8-10-25(55)11-9-24)43(66)54-15-6-7-31(54)41(64)51-27(17-22(2)3)37(60)47-20-34(46)58/h8-11,22-23,26-31,36,55H,5-7,12-21H2,1-4H3,(H2,44,56)(H2,45,57)(H2,46,58)(H,47,60)(H,48,59)(H,49,65)(H,50,61)(H,51,64)(H,52,62)(H,53,63)/t23-,26-,27-,28-,29-,30+,31-,36-/m0/s1 CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)CCSSC[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O 33 GTYWGUNQAMYZPF-FAJKJHJLSA-N 3736 C49H66N10O10S2 1019.25 1980 2.53 -4.92 83150-76-9 332.22 3 octreotide 44 -tide " -INDIGO-08151712112D 74 78 0 0 0 0 0 0 0 0999 V2000 0.4286 -0.1845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2356 -0.3561 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8496 -0.6991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7184 -1.8268 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6295 -0.7721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6716 1.4102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1618 2.9794 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5478 3.3225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4437 2.0963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6368 2.2678 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3818 3.0525 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0847 1.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2778 1.8263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8298 2.4394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5749 3.2240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9339 3.6656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1269 3.8371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5946 0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5327 1.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7257 1.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1737 0.6001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7876 0.2570 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1466 0.6986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6333 0.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8882 1.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3362 2.1693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4708 1.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9115 -1.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9536 0.5271 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2086 -0.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6565 -0.8707 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3594 -2.2684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0774 -1.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5254 -1.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9734 -2.6114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2283 -3.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6763 -4.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8693 -3.8376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6144 -3.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1664 -2.4399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2705 -1.2137 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3324 -2.1699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9266 0.6256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9515 -1.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4364 -2.2785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2211 -2.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2211 -1.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9355 -0.7861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6500 -1.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6500 -2.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9355 -2.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3745 0.0125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1815 -0.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7335 0.4541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4364 -0.9437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9687 2.8079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0925 0.8956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2856 1.0671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0306 1.8518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2237 2.0233 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1545 -0.0605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3475 0.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5208 3.4210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0998 3.9356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2039 5.1618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9068 3.7641 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2658 4.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4588 4.3772 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8449 4.7202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9958 2.7094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5057 1.1402 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2507 1.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8027 2.5379 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7408 3.4940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 18 3 1 0 0 0 0 28 4 1 0 0 0 0 33 5 1 0 0 0 0 43 6 1 0 0 0 0 56 7 1 0 0 0 0 64 8 1 0 0 0 0 70 9 1 0 0 0 0 29 71 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 1 0 0 0 12 13 1 0 0 0 0 10 14 1 6 0 0 0 11 15 1 0 0 0 0 11 16 1 1 0 0 0 11 17 1 6 0 0 0 22 2 1 1 0 0 0 22 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 20 27 1 0 0 0 0 22 18 1 0 0 0 0 18 23 2 0 0 0 0 31 3 1 1 0 0 0 31 30 1 0 0 0 0 30 29 1 0 0 0 0 31 28 1 0 0 0 0 28 32 2 0 0 0 0 41 4 1 6 0 0 0 41 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 35 40 1 0 0 0 0 41 33 1 0 0 0 0 33 42 2 0 0 0 0 52 5 1 6 0 0 0 52 53 1 0 0 0 0 53 55 1 0 0 0 0 55 44 2 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 55 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 46 51 1 0 0 0 0 52 43 1 0 0 0 0 43 54 2 0 0 0 0 61 62 1 0 0 0 0 62 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 6 1 6 0 0 0 60 56 1 0 0 0 0 56 63 2 0 0 0 0 67 68 1 0 0 0 0 68 65 1 6 0 0 0 68 66 1 0 0 0 0 66 7 1 6 0 0 0 66 64 1 0 0 0 0 64 69 2 0 0 0 0 73 8 1 1 0 0 0 73 72 1 0 0 0 0 72 71 1 0 0 0 0 73 70 1 0 0 0 0 70 74 2 0 0 0 0 M END " A potent, long-acting synthetic SOMATOSTATIN octapeptide analog that inhibits secretion of GROWTH HORMONE and is used to treat hormone-secreting tumors; DIABETES MELLITUS; HYPOTENSION, ORTHOSTATIC; HYPERINSULINISM; hypergastrinemia; and small bowel fistula. f 20 22 7 0 0 7 17 NA 20 13 InChI=1S/C49H66N10O10S2/c1-28(61)39(25-60)56-48(68)41-27-71-70-26-40(57-43(63)34(51)21-30-13-5-3-6-14-30)47(67)54-37(22-31-15-7-4-8-16-31)45(65)55-38(23-32-24-52-35-18-10-9-17-33(32)35)46(66)53-36(19-11-12-20-50)44(64)59-42(29(2)62)49(69)58-41/h3-10,13-18,24,28-29,34,36-42,52,60-62H,11-12,19-23,25-27,50-51H2,1-2H3,(H,53,66)(H,54,67)(H,55,65)(H,56,68)(H,57,63)(H,58,69)(H,59,64)/t28-,29-,34+,36+,37+,38+,39+,40+,41+,42+/m1/s1 C[C@@H](O)[C@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC2=CC=CC=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC2=CNC3=C2C=CC=C3)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1 40 14 DEQANNDTNATYII-WKXAURAUSA-N OFP 3737 C53H67N9O10S 1022.23 2349 7.3 -4.36 120138-50-3 231.2 3 quinupristin 1 -pristin " -INDIGO-08151712112D 77 84 0 0 0 0 0 0 0 0999 V2000 -1.5426 -3.5762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5426 -4.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8765 -5.1782 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2107 -5.1782 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8765 -6.7351 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2104 -4.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2107 -3.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1232 -4.4007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5426 -7.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2104 -7.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5444 -5.1782 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9186 -2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1232 -3.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4571 -5.1782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5426 -8.3370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2107 -6.7351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5444 -6.7351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2584 -4.7669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9186 -1.9845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6306 -3.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4571 -4.3536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7931 -4.4007 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1232 -7.5125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2584 -7.1463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9724 -5.1782 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6306 -1.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3466 -2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1270 -5.1782 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7931 -2.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4571 -6.7351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1232 -8.3370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6864 -4.7669 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3466 -1.9845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2932 -4.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4589 -2.9011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1270 -2.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4571 -7.5596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7931 -7.5125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4092 -8.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8372 -8.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3984 -5.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6864 -3.9363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0525 -1.5610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7167 -3.5844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6823 -4.5112 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1270 -6.7351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4092 -9.5727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8372 -9.5727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1103 -4.7669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6950 -4.5889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3984 -3.5210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7665 -1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0525 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3963 -4.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4598 -5.8451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1270 -7.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3484 -7.6782 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1232 -9.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1103 -3.9363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1611 -4.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1103 -4.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 -7.2895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3484 -8.5027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3799 -7.9217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0685 -8.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7826 -8.4905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0685 -9.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3566 -10.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7826 -10.1394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6426 -9.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3545 -10.9640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7826 -10.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0685 -11.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7931 -5.2252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8765 -7.5596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2107 -6.0026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1843 -5.9126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 1 0 0 0 4 8 1 0 0 0 0 4 76 1 1 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 75 1 1 0 0 0 11 6 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 6 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 14 21 2 0 0 0 0 22 14 1 0 0 0 0 23 16 1 0 0 0 0 17 24 2 0 0 0 0 18 25 1 0 0 0 0 19 26 1 0 0 0 0 20 27 2 0 0 0 0 22 28 1 0 0 0 0 22 29 1 0 0 0 0 22 74 1 1 0 0 0 23 30 1 0 0 0 0 23 31 1 6 0 0 0 26 33 2 0 0 0 0 27 33 1 0 0 0 0 28 34 1 0 0 0 0 28 35 1 0 0 0 0 29 36 1 0 0 0 0 30 37 2 0 0 0 0 30 38 1 0 0 0 0 31 39 2 0 0 0 0 31 40 1 0 0 0 0 32 25 1 1 0 0 0 32 41 1 0 0 0 0 32 42 1 0 0 0 0 33 43 1 0 0 0 0 34 44 2 0 0 0 0 45 34 1 0 0 0 0 35 36 1 0 0 0 0 46 38 1 0 0 0 0 39 47 1 0 0 0 0 40 48 2 0 0 0 0 41 49 1 0 0 0 0 41 50 1 0 0 0 0 42 51 1 0 0 0 0 43 52 1 0 0 0 0 43 53 1 0 0 0 0 45 54 1 1 0 0 0 45 55 1 0 0 0 0 46 56 1 6 0 0 0 46 57 1 0 0 0 0 46 77 1 1 0 0 0 47 58 2 0 0 0 0 48 58 1 0 0 0 0 49 59 1 0 0 0 0 50 60 1 0 0 0 0 51 59 1 0 0 0 0 51 60 1 0 0 0 0 54 61 1 0 0 0 0 55 62 1 0 0 0 0 57 62 1 0 0 0 0 57 63 1 1 0 0 0 62 64 2 0 0 0 0 63 65 1 0 0 0 0 65 66 2 0 0 0 0 65 67 1 0 0 0 0 67 68 2 0 0 0 0 67 69 1 0 0 0 0 68 70 1 0 0 0 0 68 71 1 0 0 0 0 69 72 2 0 0 0 0 71 73 2 0 0 0 0 72 73 1 0 0 0 0 M END " component of RP 59500 f 17 28 8 0 0 8 10 NA 19 4 InChI=1S/C53H67N9O10S/c1-6-37-50(68)61-23-11-14-38(61)51(69)59(5)40(26-32-16-18-36(19-17-32)58(3)4)52(70)62-28-35(30-73-43-29-60-24-20-33(43)21-25-60)42(64)27-39(62)47(65)57-45(34-12-8-7-9-13-34)53(71)72-31(2)44(48(66)55-37)56-49(67)46-41(63)15-10-22-54-46/h7-10,12-13,15-19,22,31,33,35,37-40,43-45,63H,6,11,14,20-21,23-30H2,1-5H3,(H,55,66)(H,56,67)(H,57,65)/t31?,35-,37+,38-,39-,40-,43+,44-,45-/m0/s1 CC[C@H]1NC(=O)[C@@H](NC(=O)C2=C(O)C=CC=N2)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@@H]2CC(=O)[C@H](CS[C@@H]3CN4CCC3CC4)CN2C(=O)[C@H](CC2=CC=C(C=C2)N(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O)C1=CC=CC=C1 56 1 WTHRRGMBUAHGNI-LMSSJXMSSA-N OFP 3752 1358 9005-49-6 heparin 132 -parin A highly acidic mucopolysaccharide formed of equal parts of sulfated D-glucosamine and D-glucuronic acid with sulfaminic bridges. The molecular weight ranges from six to twenty thousand. Heparin occurs in and is obtained from liver, lung, mast cells, etc., of vertebrates. Its function is unknown, but it is used to prevent blood clotting in vivo and vitro, in the form of many different salts. f NA 68 4785 C17H25Cl2F3N5O12P3S2 776.35 5006 2.23 -2.25 163706-06-7 255.91 3 cangrelor 1 -grel- " -INDIGO-08151712112D 44 46 0 0 0 0 0 0 0 0999 V2000 -5.1857 0.4943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9002 0.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9002 1.7318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1857 2.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4712 1.7318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4712 0.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7568 2.1443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0423 0.9068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0423 1.7318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4590 0.3235 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5880 -0.4914 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8530 -0.8659 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2696 -0.2825 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6441 0.4525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4548 -0.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0644 0.2296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3231 -0.8659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7239 -1.6807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6147 0.4943 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.1857 2.9694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9002 3.3819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6147 2.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3291 3.3819 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.0436 2.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3291 0.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0436 0.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7581 0.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4725 0.4944 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.7581 1.7318 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -9.4725 1.3193 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8894 0.2296 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.7144 0.2296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8894 1.0546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8894 -0.5954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5394 0.2296 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.3644 0.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5394 -0.5954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5394 1.0546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1894 0.2296 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.0144 0.2296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1894 1.0546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1894 -0.5954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3644 1.0546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3644 -0.5954 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 8 9 1 0 0 0 0 7 9 2 0 0 0 0 7 5 1 0 0 0 0 6 8 1 0 0 0 0 10 8 1 6 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 13 15 1 6 0 0 0 15 16 1 0 0 0 0 11 17 1 1 0 0 0 12 18 1 1 0 0 0 2 19 1 0 0 0 0 4 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 19 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 16 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 2 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 35 38 1 0 0 0 0 36 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 39 42 2 0 0 0 0 36 43 1 0 0 0 0 36 44 1 0 0 0 0 M END " Cangrelor is a direct P2Y12 platelet receptor inhibitor that blocks ADP-induced platelet activation and aggregation. Cangrelor binds selectively and reversibly to the P2Y12 receptor to prevent further signaling and platelet activation. f 5 12 0 0 5 0 16 NA 17 7 InChI=1S/C17H25Cl2F3N5O12P3S2/c1-43-5-3-23-12-9-13(26-15(25-12)44-4-2-16(20,21)22)27(7-24-9)14-11(29)10(28)8(38-14)6-37-42(35,36)39-41(33,34)17(18,19)40(30,31)32/h7-8,10-11,14,28-29H,2-6H2,1H3,(H,33,34)(H,35,36)(H,23,25,26)(H2,30,31,32)/t8-,10-,11-,14-/m1/s1 CSCCNC1=NC(SCCC(F)(F)F)=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)C(Cl)(Cl)P(O)(O)=O)[C@@H](O)[C@H]1O 20 1 PAEBIVWUMLRPSK-IDTAVKCVSA-N OFP 4787 C26H26F3N3O3 485.507 5008 6.09 -5.5 956697-53-3 63.69 1 sonidegib 1 -degib " -INDIGO-08151712112D 37 40 0 0 0 0 0 0 0 0999 V2000 -3.6830 -0.8544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3975 -1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3975 -2.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6830 -2.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9686 -2.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9686 -1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1120 -0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1120 -0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8265 0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5410 -0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5409 -0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8264 -1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2554 0.3830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9699 -0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6844 0.3830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.9699 -0.8545 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.6844 -0.4420 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6830 -0.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2541 -0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2541 -0.0295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5396 -1.2670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8252 -0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1107 -1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6038 -0.8545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6038 -0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1106 0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8251 -0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3183 0.3830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0328 -0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7473 0.3830 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7473 1.2080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0328 1.6205 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3183 1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4453 2.3350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4494 2.2039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5441 0.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9608 -0.4138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 1 18 1 0 0 0 0 6 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 25 28 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 28 29 1 0 0 0 0 28 33 1 0 0 0 0 32 34 1 6 0 0 0 32 35 1 1 0 0 0 30 36 1 6 0 0 0 30 37 1 1 0 0 0 M END " specific Smoothened/Smo antagonist f 17 8 1 0 3 1 6 NA 6 1 InChI=1S/C26H26F3N3O3/c1-16-14-32(15-17(2)34-16)24-12-9-20(13-30-24)31-25(33)23-6-4-5-22(18(23)3)19-7-10-21(11-8-19)35-26(27,28)29/h4-13,16-17H,14-15H2,1-3H3,(H,31,33)/t16-,17+ C[C@H]1CN(C[C@@H](C)O1)C1=NC=C(NC(=O)C2=CC=CC(=C2C)C2=CC=C(OC(F)(F)F)C=C2)C=C1 24 1 VZZJRYRQSPEMTK-CALCHBBNSA-N ONP 5002 C24H23N5O 397.482 5211 3.72 -4.52 811803-05-1 90.7 0 apatinib -tinib " -INDIGO-08151712112D 30 33 0 0 0 0 0 0 0 0999 V2000 -4.5670 1.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2814 1.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2814 0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5670 -0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8525 0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8525 1.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1380 -0.0589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9959 1.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1380 -0.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4236 -1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8525 -1.2964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4235 -2.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7091 -2.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9946 -2.1215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9946 -1.2965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7091 -0.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7091 -0.0589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4235 0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4235 1.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7091 1.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7091 2.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4235 2.8286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1380 2.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1380 1.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0822 2.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8891 2.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3016 1.8686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7496 1.2555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9959 0.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9959 -0.0589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 10 12 2 0 0 0 0 10 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 8 25 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 29 30 3 0 0 0 0 M END " Apatinib is an oral tyrosine kinase inhibitor approved in China for the treatment of patients with advanced metastatic gastric cancer. f 16 6 1 1 0 1 6 NA 6 2 InChI=1S/C24H23N5O/c25-17-24(11-1-2-12-24)19-5-7-20(8-6-19)29-23(30)21-4-3-13-27-22(21)28-16-18-9-14-26-15-10-18/h3-10,13-15H,1-2,11-12,16H2,(H,27,28)(H,29,30) O=C(NC1=CC=C(C=C1)C1(CCCC1)C#N)C1=CC=CN=C1NCC1=CC=NC=C1 25 WPEWQEMJFLWMLV-UHFFFAOYSA-N 4788 C331H512N94O101S7 7648.71 5009 68562-41-4 3126.93 mecasermin 5 -sermin Recombinant form of endogenous Insulin-like Growth Factor 1 exhibiting mitogenic activity. Clinical Use: Diabetes Mellitus and Amyotrophic Lateral Sclerosis. f NA 5 3789 C261H406N68O64S4 5648.77 281 1405-87-4 530.87 bacitracin 653 A complex of cyclic peptide antibiotics produced by the Tracy-I strain of Bacillus subtilis. The commercial preparation is a mixture of at least nine bacitracins with bacitracin A as the major constituent. It is used topically to treat open infections such as infected eczema and infected dermal ulcers. (From Goodman and Gilman, The Pharmacological Basis of Therapeutics, 8th ed, p1140) f NA 623 4786 5007 762263-14-9 epoetin theta -poetin f NA 4789 C24H18F2N2O5 452.414 5010 5.15 -5.08 936727-05-8 97.75 1 lumacaftor 4 -caftor " -INDIGO-08151712122D 33 37 0 0 0 0 0 0 0 0999 V2000 -5.0679 0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7823 -0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7823 -0.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0679 -1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3534 -0.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3534 -0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5669 -1.1389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0518 -0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5670 0.1960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7663 -0.0589 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.6352 -1.0548 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6389 0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9244 -0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2264 1.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0514 1.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2100 0.3536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9245 -0.8839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4955 -0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4955 -0.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7810 -1.2965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0665 -0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0665 -0.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7810 0.3535 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6479 -1.2965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6479 0.3535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3624 -0.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0769 0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0769 1.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3624 1.5910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6479 1.1785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7914 -0.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5058 0.3535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7914 -0.8840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 2 9 1 0 0 0 0 3 7 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 12 14 1 0 0 0 0 15 12 1 0 0 0 0 13 16 1 0 0 0 0 13 17 2 0 0 0 0 16 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 25 26 1 0 0 0 0 25 30 2 0 0 0 0 27 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 M END " Lumacaftor improves the conformational stability of F508del-CFTR, resulting in increased processing and trafficking of mature protein to the cell surface. f 17 5 2 0 2 2 5 NA 7 2 InChI=1S/C24H18F2N2O5/c1-13-5-8-19(27-20(13)14-3-2-4-15(11-14)21(29)30)28-22(31)23(9-10-23)16-6-7-17-18(12-16)33-24(25,26)32-17/h2-8,11-12H,9-10H2,1H3,(H,29,30)(H,27,28,31) CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC=CC(=C1)C(O)=O 28 1 UFSKUSARDNFIRC-UHFFFAOYSA-N ONP 3741 C46H64N14O12S2 1069.22 817 -2.31 -3.99 16679-58-6 435.41 3 desmopressin 53 -pressin " -INDIGO-08151712122D 74 77 0 0 0 0 0 0 0 0999 V2000 7.6403 -0.5041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6665 0.9891 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.2699 0.9921 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8306 1.3427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2485 1.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2844 -0.7924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0085 1.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1203 -1.1459 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2699 3.1748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9423 -1.2901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5906 1.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4004 -0.1831 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4598 5.2017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6926 2.4823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7424 0.3146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4265 1.3100 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.0845 0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9824 -0.0063 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8445 1.1333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9999 2.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3501 1.9275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6202 2.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4303 2.8630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7003 3.6425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5105 3.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7805 4.5780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0506 3.1748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5400 1.7716 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1898 2.2394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9685 0.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0706 1.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1726 1.8404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5147 2.3381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6167 3.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3767 3.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4788 4.2964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0347 2.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9326 2.1613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7285 0.5240 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3105 0.7008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8664 -0.6156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4223 -1.9320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6623 -2.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5602 -3.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8002 -3.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1423 -2.8948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2443 -2.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0043 -1.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5244 -1.1133 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3865 0.0263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5383 -1.3227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6762 -2.4623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3341 -2.9601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0942 -2.6391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2321 -3.7787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7783 -1.6437 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1962 -1.8205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9999 4.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7298 3.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8100 4.7339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3603 -1.4669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6003 -1.7878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8403 -2.1088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7382 -2.9274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3962 -3.4252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9782 -3.2484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7023 -0.9692 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2582 -2.2855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4598 0.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1898 0.0566 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6617 -0.6201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1640 -1.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3844 -1.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9197 1.4598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6 10 1 0 0 0 0 61 8 1 0 0 0 0 51 1 1 0 0 0 0 11 4 1 0 0 0 0 30 41 1 0 0 0 0 5 7 1 0 0 0 0 11 5 1 0 0 0 0 15 12 1 0 0 0 0 69 3 1 0 0 0 0 20 9 1 0 0 0 0 11 14 2 0 0 0 0 58 13 1 0 0 0 0 16 2 1 0 0 0 0 7 2 1 0 0 0 0 18 1 1 1 0 0 0 18 17 1 0 0 0 0 17 16 1 0 0 0 0 18 15 1 0 0 0 0 15 19 2 0 0 0 0 28 3 1 1 0 0 0 28 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 28 20 1 0 0 0 0 20 29 2 0 0 0 0 39 4 1 6 0 0 0 39 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 2 0 0 0 0 32 38 1 0 0 0 0 39 30 1 0 0 0 0 30 40 2 0 0 0 0 49 41 1 6 0 0 0 49 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 43 48 1 0 0 0 0 49 6 1 0 0 0 0 6 50 2 0 0 0 0 56 8 1 6 0 0 0 56 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 2 0 0 0 0 56 51 1 0 0 0 0 51 57 2 0 0 0 0 9 59 1 0 0 0 0 59 58 1 0 0 0 0 58 60 2 0 0 0 0 67 10 1 6 0 0 0 67 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 64 66 2 0 0 0 0 67 61 1 0 0 0 0 61 68 2 0 0 0 0 74 69 2 0 0 0 0 70 69 1 6 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 12 1 0 0 0 0 70 12 1 0 0 0 0 M END " A synthetic analog of the pituitary hormone, ARGININE VASOPRESSIN. Its action is mediated by the VASOPRESSIN receptor V2. It has prolonged antidiuretic activity, but little pressor effects. It also modulates levels of circulating FACTOR VIII and VON WILLEBRAND FACTOR. f 12 22 12 0 0 12 19 NA 26 14 InChI=1S/C46H64N14O12S2/c47-35(62)15-14-29-40(67)58-32(22-36(48)63)43(70)59-33(45(72)60-18-5-9-34(60)44(71)56-28(8-4-17-52-46(50)51)39(66)53-23-37(49)64)24-74-73-19-16-38(65)54-30(21-26-10-12-27(61)13-11-26)41(68)57-31(42(69)55-29)20-25-6-2-1-3-7-25/h1-3,6-7,10-13,28-34,61H,4-5,8-9,14-24H2,(H2,47,62)(H2,48,63)(H2,49,64)(H,53,66)(H,54,65)(H,55,69)(H,56,71)(H,57,68)(H,58,67)(H,59,70)(H4,50,51,52)/t28-,29+,30+,31+,32+,33+,34+/m1/s1 NC(=O)CC[C@@H]1NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCNC(N)=N)C(=O)NCC(N)=O 41 36 NFLWUMRGJYTJIN-PNIOQBSNSA-N OFP 3742 C46H65N15O12S2 1084.24 2810 -2.31 -3.93 113-79-1 461.43 3 vasopressin 2 -pressin " -INDIGO-08151712122D 76 79 0 0 0 0 0 0 0 0999 V2000 4.0830 1.9488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5310 1.3357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4888 -0.8466 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3577 -1.9743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2687 -0.9196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3728 0.3066 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8629 1.8758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2490 2.2189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1509 3.6870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3259 5.1160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6759 6.5449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2339 -0.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1449 0.9927 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5929 0.3796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7859 0.5511 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4269 0.1096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5507 -1.8027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7437 -1.6312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9368 -1.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3847 -2.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5778 -1.9013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3228 -1.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5159 -0.9451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8749 -0.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6818 -0.6751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2958 -1.0181 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9987 -2.4158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7167 -1.5327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1647 -2.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6126 -2.7589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8676 -3.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3155 -4.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5086 -3.9851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2536 -3.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8057 -2.5874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9097 -1.3612 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9716 -2.3173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6277 -0.4780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3306 -1.8758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1376 -2.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3925 -2.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8405 -3.4450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1995 -3.0034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0757 -1.0911 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4347 -0.6496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6699 1.7043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7318 0.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2838 1.3612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0289 2.1459 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0908 1.1897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9248 0.9197 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2219 2.3174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0559 2.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9519 0.8212 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5039 1.4343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3109 1.2627 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6080 2.6605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3259 3.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9134 2.9726 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0929 2.8863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9214 2.0794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6359 1.6669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9134 4.4015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1509 5.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3884 4.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8009 5.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6259 5.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0384 5.8304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8634 5.8304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2759 6.5449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2759 5.1160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5634 4.4015 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5634 5.8304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0884 5.8304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9134 5.8304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6759 5.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 12 3 1 0 0 0 0 17 4 1 0 0 0 0 28 5 1 0 0 0 0 38 6 1 0 0 0 0 46 7 1 0 0 0 0 53 8 1 0 0 0 0 58 9 1 0 0 0 0 64 10 1 0 0 0 0 74 11 1 0 0 0 0 13 54 1 0 0 0 0 15 2 1 1 0 0 0 15 14 1 0 0 0 0 14 13 1 0 0 0 0 15 12 1 0 0 0 0 12 16 2 0 0 0 0 26 3 1 6 0 0 0 26 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 19 25 1 0 0 0 0 26 17 1 0 0 0 0 17 27 2 0 0 0 0 36 4 1 6 0 0 0 36 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 30 35 1 0 0 0 0 36 28 1 0 0 0 0 28 37 2 0 0 0 0 44 5 1 6 0 0 0 44 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 2 0 0 0 0 44 38 1 0 0 0 0 38 45 2 0 0 0 0 51 6 1 6 0 0 0 51 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 2 0 0 0 0 51 46 1 0 0 0 0 46 52 2 0 0 0 0 56 7 1 1 0 0 0 56 55 1 0 0 0 0 55 54 1 0 0 0 0 56 53 1 0 0 0 0 53 57 2 0 0 0 0 63 58 2 0 0 0 0 59 58 1 1 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 8 1 0 0 0 0 59 8 1 0 0 0 0 72 9 1 6 0 0 0 72 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 69 71 2 0 0 0 0 72 64 1 0 0 0 0 64 73 2 0 0 0 0 10 75 1 0 0 0 0 75 74 1 0 0 0 0 74 76 2 0 0 0 0 M END " f 12 22 12 0 0 12 19 NA 27 15 InChI=1S/C46H65N15O12S2/c47-27-22-74-75-23-33(45(73)61-17-5-9-34(61)44(72)56-28(8-4-16-53-46(51)52)39(67)54-21-37(50)65)60-43(71)32(20-36(49)64)59-40(68)29(14-15-35(48)63)55-41(69)31(18-24-6-2-1-3-7-24)58-42(70)30(57-38(27)66)19-25-10-12-26(62)13-11-25/h1-3,6-7,10-13,27-34,62H,4-5,8-9,14-23,47H2,(H2,48,63)(H2,49,64)(H2,50,65)(H,54,67)(H,55,69)(H,56,72)(H,57,66)(H,58,70)(H,59,68)(H,60,71)(H4,51,52,53)/t27-,28-,29-,30-,31-,32-,33-,34-/m0/s1 N[C@H]1CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O 41 2 KBZOIRJILGZLEJ-LGYYRGKSSA-N OFP 3743 C52H76O24 1085.156 2223 -3.08 -2.92 18378-89-7 358.2 3 plicamycin -mycin " -INDIGO-08151712122D 81 88 0 0 0 0 0 0 0 0999 V2000 2.9090 -6.2479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9090 -7.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1925 -7.4844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6214 -7.4844 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1925 -8.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4780 -7.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3359 -7.0729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6214 -8.3094 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9090 -8.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4780 -8.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4780 -6.2479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7636 -7.4844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3359 -6.2479 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3359 -8.7229 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7636 -8.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0491 -7.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6214 -5.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0503 -5.8344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0503 -8.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3359 -9.5479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0491 -8.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0491 -6.2479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -7.4844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6214 -5.0094 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0503 -5.0114 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7648 -8.7229 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0503 -7.4844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6132 -9.9471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -8.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3818 -7.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9070 -4.5979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3359 -4.5979 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7648 -4.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4792 -8.3094 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7648 -9.5479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3818 -8.7229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9070 -3.2120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3359 -3.7729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1937 -8.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4792 -7.4844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2171 -8.2398 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6194 -2.8005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1925 -2.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9295 -8.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2171 -7.4127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6214 -1.9734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1925 -1.9755 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6460 -8.2398 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9295 -7.0012 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3440 -1.5743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9070 -1.5620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4862 -1.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3604 -8.6513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6460 -7.4127 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9295 -6.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0646 -1.9734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9070 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0749 -8.2398 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3604 -7.0012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7771 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0646 -2.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7893 -8.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0749 -7.4127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4936 -1.9734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7771 -3.2120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5038 -8.2398 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7893 -7.0012 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2080 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4936 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4936 -2.7984 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7771 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2182 -8.6513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5038 -7.4127 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7893 -6.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2162 -3.1997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2182 -7.0012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6214 -9.1344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6214 -6.6594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6214 -3.6234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0646 -1.1484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0749 -9.0648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 1 0 0 0 8 4 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 13 7 1 1 0 0 0 8 9 1 6 0 0 0 14 8 1 0 0 0 0 8 77 1 1 0 0 0 10 15 1 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 78 1 6 0 0 0 14 19 1 0 0 0 0 14 20 1 1 0 0 0 15 21 2 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 24 17 1 0 0 0 0 25 18 1 0 0 0 0 26 19 1 0 0 0 0 19 27 2 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 23 29 2 0 0 0 0 23 30 1 0 0 0 0 24 31 1 1 0 0 0 32 24 1 0 0 0 0 32 25 1 0 0 0 0 25 33 1 1 0 0 0 34 26 1 0 0 0 0 26 35 1 6 0 0 0 29 36 1 0 0 0 0 37 31 1 6 0 0 0 32 38 1 6 0 0 0 34 39 1 0 0 0 0 34 40 1 6 0 0 0 37 42 1 0 0 0 0 37 43 1 0 0 0 0 37 79 1 1 0 0 0 41 36 1 1 0 0 0 41 44 1 0 0 0 0 41 45 1 0 0 0 0 46 42 1 0 0 0 0 47 43 1 0 0 0 0 48 44 1 0 0 0 0 49 45 1 0 0 0 0 46 50 1 6 0 0 0 51 46 1 0 0 0 0 51 47 1 0 0 0 0 47 52 1 6 0 0 0 48 53 1 1 0 0 0 54 48 1 0 0 0 0 54 49 1 0 0 0 0 49 55 1 1 0 0 0 56 50 1 1 0 0 0 51 57 1 6 0 0 0 58 53 1 1 0 0 0 54 59 1 6 0 0 0 56 60 1 0 0 0 0 56 61 1 0 0 0 0 56 80 1 6 0 0 0 58 62 1 0 0 0 0 58 63 1 0 0 0 0 58 81 1 6 0 0 0 64 60 1 0 0 0 0 65 61 1 0 0 0 0 66 62 1 0 0 0 0 67 63 1 0 0 0 0 64 68 1 1 0 0 0 64 69 1 6 0 0 0 70 64 1 0 0 0 0 65 70 1 0 0 0 0 65 71 1 1 0 0 0 66 72 1 1 0 0 0 73 66 1 0 0 0 0 73 67 1 0 0 0 0 67 74 1 1 0 0 0 70 75 1 6 0 0 0 73 76 1 6 0 0 0 M END " A tricyclic pentaglycosidic antibiotic from Streptomyces strains that inhibits RNA and protein synthesis by adhering to DNA. It is used as a fluorescent dye and as an antineoplastic agent, especially in bone and testicular tumors. Plicamycin is also used to reduce hypercalcemia, especially that due to malignancies. f 10 40 2 0 0 2 15 NA 24 11 InChI=1S/C52H76O24/c1-18-29(72-34-14-30(43(58)21(4)68-34)73-33-13-28(54)42(57)20(3)67-33)12-26-10-25-11-27(49(66-9)48(63)41(56)19(2)53)50(47(62)39(25)46(61)38(26)40(18)55)76-36-16-31(44(59)23(6)70-36)74-35-15-32(45(60)22(5)69-35)75-37-17-52(8,65)51(64)24(7)71-37/h10,12,19-24,27-28,30-37,41-45,49-51,53-61,64-65H,11,13-17H2,1-9H3/t19-,20-,21-,22-,23-,24-,27+,28-,30-,31-,32-,33+,34+,35+,36+,37+,41+,42-,43-,44-,45+,49+,50+,51-,52+/m1/s1 CO[C@@H]([C@@H]1CC2=CC3=CC(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)=C(C)C(O)=C3C(O)=C2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1)C(=O)[C@@H](O)[C@@H](C)O 37 CFCUWKMKBJTWLW-BKHRDMLASA-N OFM 4790 5011 110942-02-4 aldesleukin 3 -leukin a recombinant human IL-2, marketed for the treatment of metastatic renal cell carcinoma; BAY 50-4798 is a variant f NA 3 3744 C46H65N13O12S2 1056.23 2959 -1.74 -4.33 50-57-7 425.55 3 lypressin -pressin " -INDIGO-08151712122D 74 77 0 0 0 0 0 0 0 0999 V2000 5.8088 -1.2823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5934 -1.5372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6042 -0.6881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8743 1.4779 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1335 2.7947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5642 3.3046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3381 2.2005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7250 1.6485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3431 -0.0739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6286 -2.1364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6286 -3.7864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9911 -1.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2504 0.0767 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.0350 -0.1782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2065 -0.9852 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1627 -2.0471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0458 0.6709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2173 -0.1361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3888 -0.9430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1735 -1.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3450 -2.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7319 -2.5570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9034 -3.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9473 -2.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7757 -1.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4327 0.1189 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8304 0.4160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9181 2.5398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7027 2.2848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4874 2.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1004 2.5819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8851 2.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0566 1.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4435 0.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6589 1.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0896 1.7328 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5312 3.0918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1773 3.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5751 4.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4035 4.9607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0166 5.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8012 5.2578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8451 6.3197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9620 3.6017 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0058 4.6636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1665 3.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6081 4.3665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8235 4.6215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2104 4.0694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6519 5.4284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7796 3.5595 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3819 3.2624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5096 1.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0788 0.8837 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2942 1.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1227 1.9456 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6811 0.5866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0575 0.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0575 1.1636 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3901 1.6485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6450 2.4331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 2.4331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7720 -0.0739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6286 -1.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7720 -2.5489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0575 -2.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0575 -1.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3431 -0.8989 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4865 -3.7864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7720 -3.3739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9141 -0.8989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9141 -3.3739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9141 -2.5489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1996 -3.7864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 12 3 1 0 0 0 0 17 4 1 0 0 0 0 28 5 1 0 0 0 0 38 6 1 0 0 0 0 46 7 1 0 0 0 0 53 8 1 0 0 0 0 58 9 1 0 0 0 0 64 10 1 0 0 0 0 72 11 1 0 0 0 0 13 54 1 0 0 0 0 15 2 1 1 0 0 0 15 14 1 0 0 0 0 14 13 1 0 0 0 0 15 12 1 0 0 0 0 12 16 2 0 0 0 0 26 3 1 6 0 0 0 26 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 19 25 1 0 0 0 0 26 17 1 0 0 0 0 17 27 2 0 0 0 0 36 4 1 6 0 0 0 36 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 30 35 1 0 0 0 0 36 28 1 0 0 0 0 28 37 2 0 0 0 0 44 5 1 6 0 0 0 44 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 2 0 0 0 0 44 38 1 0 0 0 0 38 45 2 0 0 0 0 51 6 1 6 0 0 0 51 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 2 0 0 0 0 51 46 1 0 0 0 0 46 52 2 0 0 0 0 56 7 1 1 0 0 0 56 55 1 0 0 0 0 55 54 1 0 0 0 0 56 53 1 0 0 0 0 53 57 2 0 0 0 0 63 58 2 0 0 0 0 59 58 1 6 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 8 1 0 0 0 0 59 8 1 0 0 0 0 69 70 1 0 0 0 0 70 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 9 1 1 0 0 0 68 64 1 0 0 0 0 64 71 2 0 0 0 0 10 73 1 0 0 0 0 73 72 1 0 0 0 0 72 74 2 0 0 0 0 M END " The porcine antidiuretic hormone (VASOPRESSINS). It is a cyclic nonapeptide that differs from ARG-VASOPRESSIN by one amino acid, containing a LYSINE at residue 8 instead of an ARGININE. Lys-vasopressin is used to treat DIABETES INSIPIDUS or to improve vasomotor tone and BLOOD PRESSURE. f 12 23 11 0 0 11 19 NA 25 13 InChI=1S/C46H65N13O12S2/c47-17-5-4-9-29(40(65)52-22-38(51)63)54-45(70)35-10-6-18-59(35)46(71)34-24-73-72-23-28(48)39(64)55-31(20-26-11-13-27(60)14-12-26)43(68)56-32(19-25-7-2-1-3-8-25)42(67)53-30(15-16-36(49)61)41(66)57-33(21-37(50)62)44(69)58-34/h1-3,7-8,11-14,28-35,60H,4-6,9-10,15-24,47-48H2,(H2,49,61)(H2,50,62)(H2,51,63)(H,52,65)(H,53,67)(H,54,70)(H,55,64)(H,56,68)(H,57,66)(H,58,69)/t28-,29-,30-,31-,32-,33-,34-,35-/m0/s1 NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O 39 BJFIDCADFRDPIO-DZCXQCEKSA-N OFM 3746 C54H69N11O10S2 1096.33 1546 3.42 -5.34 108736-35-2 355.08 3 lanreotide 3 -tide " -INDIGO-08151712122D 78 83 0 0 0 0 0 0 0 0999 V2000 4.4668 -1.9362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7218 -2.7208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5907 -3.8485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5017 -2.7938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5438 -0.6115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0340 0.9578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4200 1.3008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3160 0.0746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4471 1.2023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0189 -1.3231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6599 -1.7647 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1078 -2.3778 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8529 -1.5931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4049 -0.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5980 -0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0459 -1.4216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2389 -1.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9840 -0.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5360 0.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3430 -0.0239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1770 -0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1201 -1.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6869 -1.8632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7837 -3.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8258 -1.4946 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0808 -2.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5287 -2.8923 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2317 -4.2901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9497 -3.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3976 -4.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8456 -4.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1005 -5.4177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5485 -6.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7415 -5.8593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1895 -6.4724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4866 -5.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0386 -4.4616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1427 -3.2354 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2046 -4.1915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7988 -1.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8237 -3.6328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3087 -4.3002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0933 -4.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0933 -3.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8078 -2.8078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5222 -3.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5222 -4.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8078 -4.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2468 -2.0092 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0537 -2.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3087 -2.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6058 -1.5676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8409 0.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9648 -1.1261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1578 -0.9545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9029 -0.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0959 0.0016 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.0267 -2.0822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2197 -1.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3930 1.3993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9721 1.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1380 2.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7790 1.7424 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0761 3.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3311 2.3555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7171 2.6985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8680 0.6877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3779 -0.8815 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1229 -0.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6750 0.5162 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6131 1.4723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2541 1.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2119 -1.1516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5090 0.2461 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1500 -0.1954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9570 -0.3670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8061 1.6439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 25 3 1 0 0 0 0 30 4 1 0 0 0 0 41 5 1 0 0 0 0 54 6 1 0 0 0 0 62 7 1 0 0 0 0 68 8 1 0 0 0 0 73 9 1 0 0 0 0 26 69 1 0 0 0 0 1 10 2 0 0 0 0 1 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 6 0 0 0 11 14 1 1 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 20 2 0 0 0 0 16 17 2 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 17 24 1 0 0 0 0 17 18 1 0 0 0 0 18 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 28 2 1 1 0 0 0 28 27 1 0 0 0 0 27 26 1 0 0 0 0 28 25 1 0 0 0 0 25 29 2 0 0 0 0 39 3 1 6 0 0 0 39 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 2 0 0 0 0 32 38 1 0 0 0 0 39 30 1 0 0 0 0 30 40 2 0 0 0 0 50 4 1 1 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 52 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 44 49 1 0 0 0 0 50 41 1 0 0 0 0 41 53 2 0 0 0 0 59 60 1 0 0 0 0 60 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 5 1 6 0 0 0 58 54 1 0 0 0 0 54 61 2 0 0 0 0 65 66 1 0 0 0 0 66 63 1 0 0 0 0 66 64 1 0 0 0 0 64 6 1 6 0 0 0 64 62 1 0 0 0 0 62 67 2 0 0 0 0 71 7 1 1 0 0 0 71 70 1 0 0 0 0 70 69 1 0 0 0 0 71 68 1 0 0 0 0 68 72 2 0 0 0 0 76 77 1 0 0 0 0 77 74 1 6 0 0 0 77 75 1 0 0 0 0 75 8 1 1 0 0 0 75 73 1 0 0 0 0 73 78 2 0 0 0 0 M END " synthetic octapeptide analog of somatostatin; inhibits accelerated transplant atherosclerosis in rabbit heart arteries f 24 22 8 0 0 8 17 NA 21 13 InChI=1S/C54H69N11O10S2/c1-29(2)45-54(75)63-44(53(74)65-46(30(3)66)47(57)68)28-77-76-27-43(62-48(69)38(56)23-32-15-18-33-10-4-5-11-34(33)22-32)52(73)60-41(24-31-16-19-36(67)20-17-31)50(71)61-42(25-35-26-58-39-13-7-6-12-37(35)39)51(72)59-40(49(70)64-45)14-8-9-21-55/h4-7,10-13,15-20,22,26,29-30,38,40-46,58,66-67H,8-9,14,21,23-25,27-28,55-56H2,1-3H3,(H2,57,68)(H,59,72)(H,60,73)(H,61,71)(H,62,69)(H,63,75)(H,64,70)(H,65,74)/t30-,38+,40+,41+,42-,43+,44+,45+,46+/m1/s1 CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)NC(=O)[C@@H](N)CC1=CC=C2C=CC=CC2=C1 46 1 PUDHBTGHUJUUFI-PURAGXGVSA-N OFP 3748 C52H88N10O15 1093.331 2977 -2.35 -3.47 162808-62-0 412.03 3 caspofungin 20 -fungin " -INDIGO-08151712122D 93 96 0 0 0 0 0 0 0 0999 V2000 7.1440 -4.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6649 -4.9596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1556 -5.6228 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9380 -5.3611 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9308 -4.5361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6470 -4.1313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3557 -4.5492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6546 -3.3086 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3688 -2.9050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9479 -2.8919 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2336 -3.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5289 -2.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8187 -3.2815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3669 -2.1813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5419 -2.1737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0736 -3.3205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7858 -2.9180 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4905 -3.3335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7933 -2.0999 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5055 -1.6973 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2103 -2.1129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3873 -1.3817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9683 -2.0999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9115 -0.9791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0865 -0.9791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1990 -2.9378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9077 -3.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6278 -2.9378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6278 -2.1129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9077 -1.6906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4810 -4.1516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1847 -4.5689 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1826 -5.3939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9665 -5.6508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4532 -4.9846 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.9699 -4.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4744 -5.8127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7597 -5.4100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4831 -6.8164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.7769 -7.2340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7855 -8.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2001 -7.2244 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1993 -6.4070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9100 -6.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7921 -7.9415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6094 -7.9407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1395 -8.3947 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5003 -8.4571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4247 -7.9490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7893 -8.2881 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1539 -7.7576 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4718 -6.9653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4702 -5.8475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2189 -5.5063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7697 -4.5512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3516 -3.3524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8655 -9.1527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5530 -9.1097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5449 -9.8245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1580 -10.1878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9236 -10.1738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2092 -9.7613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4947 -10.1738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7802 -9.7613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0658 -10.1738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3513 -9.7613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6368 -10.1738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9224 -9.7613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2079 -10.1738 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4934 -9.7613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7789 -10.1738 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0645 -9.7613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3520 -10.1727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6893 -5.0260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5473 -6.1801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3341 -6.4283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5857 -8.1958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4195 -7.3247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6773 -7.7442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9450 -7.3123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2068 -7.7296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1666 -5.3989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1666 -4.5739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9423 -3.7112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0661 -4.1386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4980 -2.5154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3057 -8.9566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9631 -9.1099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2765 -3.7513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5211 -10.9055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9680 -10.9227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9844 -10.8883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5001 -10.9055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 10 14 1 1 0 0 0 10 15 1 6 0 0 0 9 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 1 0 0 0 20 24 1 6 0 0 0 20 25 1 1 0 0 0 21 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 21 2 0 0 0 0 18 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 32 1 0 0 0 0 33 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 39 42 1 0 0 0 0 39 43 1 1 0 0 0 42 44 1 0 0 0 0 42 45 1 6 0 0 0 42 46 1 1 0 0 0 41 47 1 0 0 0 0 41 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 4 53 1 0 0 0 0 53 54 2 0 0 0 0 53 52 1 0 0 0 0 31 55 2 0 0 0 0 28 56 1 0 0 0 0 47 57 1 6 0 0 0 47 58 1 1 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 59 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 4 74 1 1 0 0 0 3 75 1 6 0 0 0 3 76 1 1 0 0 0 51 77 1 6 0 0 0 51 78 1 1 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 35 82 1 6 0 0 0 35 83 1 1 0 0 0 8 84 1 1 0 0 0 16 85 2 0 0 0 0 17 86 1 1 0 0 0 50 87 1 6 0 0 0 50 88 1 1 0 0 0 32 89 1 1 0 0 0 71 90 1 6 0 0 0 71 91 1 1 0 0 0 69 92 1 6 0 0 0 69 93 1 1 0 0 0 M END " Caspofungin, an echinocandin, inhibits the synthesis of beta (1,3)-D-glucan, an essential component of the cell wall of susceptible Aspergillus species and Candida species. Beta (1,3)-D-glucan is not present in mammalian cells. Caspofungin has shown activity against Candida species and in regions of active cell growth of the hyphae of Aspergillus fumigatus. f 6 39 7 0 0 7 23 NA 25 16 InChI=1S/C52H88N10O15/c1-5-28(2)24-29(3)12-10-8-6-7-9-11-13-39(69)56-34-26-38(68)46(55-22-21-54)60-50(75)43-37(67)19-23-61(43)52(77)41(36(66)18-20-53)58-49(74)42(45(71)44(70)31-14-16-32(64)17-15-31)59-48(73)35-25-33(65)27-62(35)51(76)40(30(4)63)57-47(34)72/h14-17,28-30,33-38,40-46,55,63-68,70-71H,5-13,18-27,53-54H2,1-4H3,(H,56,69)(H,57,72)(H,58,74)(H,59,73)(H,60,75)/t28-,29+,30+,33+,34-,35-,36+,37-,38+,40-,41-,42-,43-,44-,45-,46-/m0/s1 CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)C1=CC=C(O)C=C1)[C@H](O)CCN 34 10 JYIKNQVWKBUSNH-WVDDFWQHSA-N OFP 3750 C18H10I6N2O7 1127.712 3306 3.32 -5.28 2618-25-9 142.03 1 ioglycamic acid io- " -INDIGO-08151712122D 33 34 0 0 0 0 0 0 0 0999 V2000 -1.4289 -4.8619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -5.6869 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2119 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2887 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0032 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2887 -5.6869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2887 -3.2119 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -4.8619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5743 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -1.9734 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 3.5743 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5743 -4.4484 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5743 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8598 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2887 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0011 -1.9734 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 24 28 2 0 0 0 0 26 29 1 0 0 0 0 26 30 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 2 0 0 0 0 30 33 1 0 0 0 0 M END " A radiopaque medium. It is a mixture of its meglumine and sodium salts and is used to visualize the biliary tract. f 12 2 4 0 6 4 8 NA 9 4 InChI=1S/C18H10I6N2O7/c19-5-1-7(21)15(13(23)11(5)17(29)30)25-9(27)3-33-4-10(28)26-16-8(22)2-6(20)12(14(16)24)18(31)32/h1-2H,3-4H2,(H,25,27)(H,26,28)(H,29,30)(H,31,32) OC(=O)C1=C(I)C=C(I)C(NC(=O)COCC(=O)NC2=C(I)C(C(O)=O)=C(I)C=C2I)=C1I 18 FZDZULUFHNDEDJ-UHFFFAOYSA-N 3754 C20H14I6N2O6 1139.767 1455 4.19 -5.57 606-17-7 132.8 1 adipiodone -io- " -INDIGO-08151712122D 34 35 0 0 0 0 0 0 0 0999 V2000 -2.1454 -3.6235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5764 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.9735 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -3.5764 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5764 -4.4485 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5764 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8619 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2908 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0033 -1.9735 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -4.4485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8558 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8558 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8558 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -6.0985 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -6.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -3.6235 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 4.2847 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -6.9235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2847 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -7.3370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -7.3370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -6.0985 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 25 29 2 0 0 0 0 27 30 1 0 0 0 0 27 31 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 2 0 0 0 0 31 34 1 0 0 0 0 M END " A water-soluble radiographic contrast media for cholecystography and intravenous cholangiography. f 12 4 4 0 6 4 9 NA 8 4 InChI=1S/C20H14I6N2O6/c21-7-5-9(23)17(15(25)13(7)19(31)32)27-11(29)3-1-2-4-12(30)28-18-10(24)6-8(22)14(16(18)26)20(33)34/h5-6H,1-4H2,(H,27,29)(H,28,30)(H,31,32)(H,33,34) OC(=O)C1=C(I)C=C(I)C(NC(=O)CCCCC(=O)NC2=C(I)C(C(O)=O)=C(I)C=C2I)=C1I 18 FFINMCNLQNTKLU-UHFFFAOYSA-N OFM 4025 C21H25ClO6 408.88 4304 3.37 -3.37 461432-26-8 99.38 0 dapagliflozin 13 -gliflozin " -INDIGO-08151712122D 29 31 0 0 0 0 0 0 0 0999 V2000 3.2140 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -3.6235 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5016 -3.2120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9305 -3.2120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5016 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -2.3870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2140 -1.9735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0727 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9285 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -4.8620 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -4.8620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -2.7995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 6 0 0 0 8 4 1 0 0 0 0 9 5 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 9 8 1 0 0 0 0 8 12 1 1 0 0 0 9 13 1 6 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 3 29 1 1 0 0 0 M END " an Sodium-glucose cotransporter 2 (SGLT2) inhibitor, SGLT2 expressed in the proximal renal tubules, is responsible for the majority of the reabsorption of filtered glucose from the tubular lumen, by inhibiting SGLT2, dapagliflozin reduces reabsorption of filtered glucose and lowers the renal threshold for glucose, and thereby increases urinary glucose excretion f 12 9 0 0 1 0 6 NA 6 4 InChI=1S/C21H25ClO6/c1-2-27-15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)22)21-20(26)19(25)18(24)17(11-23)28-21/h3-8,10,17-21,23-26H,2,9,11H2,1H3/t17-,18-,19+,20-,21+/m1/s1 CCOC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1 16 5 JVHXJTBJCFBINQ-ADAARDCZSA-N OFP 3783 C66H86N18O12 1323.528 2975 -4.08 -4.73 76712-82-8 446.86 3 histrelin 2 -relin " -INDIGO-08151712122D 96103 0 0 0 0 0 0 0 0999 V2000 1.0594 -0.2715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4719 0.4430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0594 2.5864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7094 2.5864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7719 1.8719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4219 0.4430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4844 -0.2715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1344 -1.7005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1969 -2.4149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9790 -4.4801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7240 -5.2647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2761 -5.8778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2344 -0.2715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4719 -0.9860 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2924 -1.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4640 -1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7495 -2.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1364 -1.7397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6632 -3.1122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4719 1.8719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2344 1.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1781 1.8719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9985 1.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1701 2.7651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4556 3.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1575 2.6256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0594 1.1574 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2969 1.8719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2969 3.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0594 4.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4719 4.7298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2924 4.8160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4640 5.6230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7495 6.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1364 5.4835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3518 5.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1802 6.5454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7933 7.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5780 6.8425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4719 3.3008 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7094 4.0153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9469 1.8719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9469 3.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7719 3.3008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5344 2.5864 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5344 1.1574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0094 1.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7719 0.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1844 -0.2715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0094 -0.2715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4219 -0.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0094 -1.7005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4219 -2.4149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1844 -1.7005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7719 -0.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1844 1.1574 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4219 1.8719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6594 -0.2715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6594 1.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4844 1.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9694 1.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7540 1.5699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7540 0.7449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9694 0.4900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2469 0.4430 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2469 -0.9860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4214 2.0549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1751 1.7193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8425 2.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5962 1.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6825 1.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0150 0.5633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2613 0.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7219 -0.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4844 -3.1294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4844 -1.7005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8969 -0.9860 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7219 -2.4149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8969 -2.4149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1344 -0.2715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3719 -2.4149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3719 -0.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1969 -0.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6094 -0.2715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4344 -0.2715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8469 0.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6719 0.4430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.4344 1.1574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9594 -1.7005 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9594 -3.1294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4269 -3.8670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6819 -3.0824 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.4665 -2.8274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4665 -2.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6819 -1.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6200 -4.0385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 20 3 1 0 0 0 0 29 4 1 0 0 0 0 42 5 1 0 0 0 0 47 6 1 0 0 0 0 58 7 1 0 0 0 0 74 8 1 0 0 0 0 81 9 1 0 0 0 0 91 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 1 13 2 0 0 0 0 14 1 1 6 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 17 19 2 0 0 0 0 27 2 1 1 0 0 0 27 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 22 26 1 0 0 0 0 27 20 1 0 0 0 0 20 28 2 0 0 0 0 40 3 1 1 0 0 0 40 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 31 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 34 39 1 0 0 0 0 40 29 1 0 0 0 0 29 41 2 0 0 0 0 45 4 1 1 0 0 0 45 43 1 0 0 0 0 43 44 1 0 0 0 0 45 42 1 0 0 0 0 42 46 2 0 0 0 0 56 5 1 6 0 0 0 56 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 54 55 2 0 0 0 0 49 55 1 0 0 0 0 56 47 1 0 0 0 0 47 57 2 0 0 0 0 65 6 1 6 0 0 0 65 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 60 64 1 0 0 0 0 65 58 1 0 0 0 0 58 66 2 0 0 0 0 62 67 1 0 0 0 0 67 68 1 0 0 0 0 69 70 1 0 0 0 0 70 71 2 0 0 0 0 71 72 1 0 0 0 0 72 73 2 0 0 0 0 68 69 2 0 0 0 0 68 73 1 0 0 0 0 78 79 1 0 0 0 0 79 75 1 0 0 0 0 79 76 1 0 0 0 0 76 77 1 0 0 0 0 77 7 1 6 0 0 0 77 74 1 0 0 0 0 74 80 2 0 0 0 0 89 8 1 1 0 0 0 89 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 86 88 2 0 0 0 0 89 81 1 0 0 0 0 81 90 2 0 0 0 0 96 91 2 0 0 0 0 92 91 1 1 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 94 95 1 0 0 0 0 95 9 1 0 0 0 0 92 9 1 0 0 0 0 M END " gonadotropin releasing hormone agonist f 26 29 11 0 0 11 34 NA 30 16 InChI=1S/C66H86N18O12/c1-4-70-64(95)55-17-11-25-84(55)65(96)48(16-10-24-71-66(67)68)76-58(89)49(26-38(2)3)77-62(93)53(30-43-34-83(37-74-43)33-40-12-6-5-7-13-40)81-59(90)50(27-39-18-20-44(86)21-19-39)78-63(94)54(35-85)82-60(91)51(28-41-31-72-46-15-9-8-14-45(41)46)79-61(92)52(29-42-32-69-36-73-42)80-57(88)47-22-23-56(87)75-47/h5-9,12-15,18-21,31-32,34,36-38,47-55,72,85-86H,4,10-11,16-17,22-30,33,35H2,1-3H3,(H,69,73)(H,70,95)(H,75,87)(H,76,89)(H,77,93)(H,78,94)(H,79,92)(H,80,88)(H,81,90)(H,82,91)(H4,67,68,71)/t47-,48-,49-,50-,51-,52-,53+,54-,55-/m0/s1 CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC1=CN(CC2=CC=CC=C2)C=N1)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H]1CCC(=O)N1 62 2 HHXHVIJIIXKSOE-QILQGKCVSA-N 3760 C55H75N17O13 1182.311 2958 -6.31 -4.33 33515-09-2 472.13 3 gonadorelin -relin " -INDIGO-08151712122D 85 90 0 0 0 0 0 0 0 0999 V2000 -6.0575 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3430 -4.4484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7720 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6225 -4.8476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3430 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2029 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7720 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6225 -5.6726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6286 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0575 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2029 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9153 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4864 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3369 -6.0862 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9080 -6.0862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9141 -3.6234 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.9153 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6318 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3369 -6.9112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0514 -5.6726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1997 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9141 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6318 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6143 -7.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7658 -6.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4852 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1997 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1997 -4.8620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3768 -8.0821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9326 -6.8047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7658 -6.9112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4803 -5.6726 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7708 -3.2120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5457 -8.0821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2775 -7.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1333 -6.1783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7464 -4.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7708 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0563 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8150 -5.6726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5775 -4.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0563 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3419 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0563 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6052 -5.9142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0563 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3398 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3726 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3398 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3726 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0870 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3726 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8035 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0870 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0870 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5180 -3.2120 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2324 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5180 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9469 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2324 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2324 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6613 -3.6234 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9469 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2324 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3758 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6613 -5.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3758 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0903 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9387 -5.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7720 -3.1178 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3277 -4.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2243 -5.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7720 -2.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4271 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1589 -4.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -5.5089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4884 -1.8813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0575 -1.8813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -5.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2029 -2.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -4.2704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0645 -5.4966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9174 -1.8813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6318 -2.2928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9174 -1.0563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 1 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 14 8 1 0 0 0 0 8 15 2 0 0 0 0 16 9 1 6 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 14 19 1 0 0 0 0 14 20 1 6 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 21 27 2 0 0 0 0 22 28 1 0 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 25 31 2 0 0 0 0 33 26 1 1 0 0 0 29 34 1 0 0 0 0 30 35 2 0 0 0 0 32 25 1 1 0 0 0 32 36 1 0 0 0 0 32 37 1 0 0 0 0 33 38 1 0 0 0 0 33 39 1 0 0 0 0 34 35 1 0 0 0 0 36 40 1 0 0 0 0 37 41 1 0 0 0 0 38 42 1 0 0 0 0 39 43 1 0 0 0 0 39 44 2 0 0 0 0 40 41 1 0 0 0 0 40 45 2 0 0 0 0 42 46 2 0 0 0 0 42 47 1 0 0 0 0 43 48 1 0 0 0 0 46 49 1 0 0 0 0 47 50 2 0 0 0 0 48 51 1 0 0 0 0 49 52 2 0 0 0 0 50 52 1 0 0 0 0 51 53 1 0 0 0 0 51 54 2 0 0 0 0 52 55 1 0 0 0 0 56 53 1 1 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 57 59 1 0 0 0 0 57 60 2 0 0 0 0 58 61 1 0 0 0 0 62 59 1 6 0 0 0 61 63 1 0 0 0 0 61 64 1 0 0 0 0 62 65 1 0 0 0 0 62 66 1 0 0 0 0 65 67 2 0 0 0 0 65 68 1 0 0 0 0 66 69 1 0 0 0 0 70 68 1 0 0 0 0 68 71 1 0 0 0 0 69 72 1 0 0 0 0 70 73 1 6 0 0 0 70 74 1 0 0 0 0 71 75 1 0 0 0 0 72 76 1 0 0 0 0 73 77 1 0 0 0 0 73 78 2 0 0 0 0 74 75 1 0 0 0 0 76 79 1 0 0 0 0 77 80 1 0 0 0 0 79 81 2 0 0 0 0 79 82 1 0 0 0 0 80 83 1 0 0 0 0 83 84 1 0 0 0 0 83 85 2 0 0 0 0 M END " A decapeptide that stimulates the synthesis and secretion of both pituitary gonadotropins, LUTEINIZING HORMONE and FOLLICLE STIMULATING HORMONE. GnRH is produced by neurons in the septum PREOPTIC AREA of the HYPOTHALAMUS and released into the pituitary portal blood, leading to stimulation of GONADOTROPHS in the ANTERIOR PITUITARY GLAND. f 17 26 12 0 0 12 31 NA 30 17 InChI=1S/C55H75N17O13/c1-29(2)19-38(49(80)67-37(9-5-17-60-55(57)58)54(85)72-18-6-10-43(72)53(84)62-25-44(56)75)66-46(77)26-63-47(78)39(20-30-11-13-33(74)14-12-30)68-52(83)42(27-73)71-50(81)40(21-31-23-61-35-8-4-3-7-34(31)35)69-51(82)41(22-32-24-59-28-64-32)70-48(79)36-15-16-45(76)65-36/h3-4,7-8,11-14,23-24,28-29,36-43,61,73-74H,5-6,9-10,15-22,25-27H2,1-2H3,(H2,56,75)(H,59,64)(H,62,84)(H,63,78)(H,65,76)(H,66,77)(H,67,80)(H,68,83)(H,69,82)(H,70,79)(H,71,81)(H4,57,58,60)/t36-,37-,38-,39-,40-,41-,42-,43-/m0/s1 CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O 52 XLXSAKCOAKORKW-AQJXLSMYSA-N OFM 3761 C54H85N13O15S 1188.41 2955 -6.92 -4.8 69-25-0 437.95 3 eledoisin " -INDIGO-08151712122D 83 85 0 0 0 0 0 0 0 0999 V2000 19.1406 -0.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9691 0.6959 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.7864 1.0314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6430 0.6189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4996 1.0314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3562 0.6189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2128 1.0314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0694 0.6189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9260 1.0314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7826 0.6189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3609 1.0314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7898 -0.6186 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.5275 -0.6631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9252 -0.3661 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.0051 -1.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2601 -0.3661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5926 0.1189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.1801 -1.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0447 -0.1111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5009 0.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2154 1.0314 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.3016 1.8519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1086 2.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5211 1.3089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5009 -0.2061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3575 1.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0720 -0.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3575 -0.6186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0720 0.6189 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.3575 1.8564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2141 0.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2141 3.0939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2141 2.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9286 1.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9286 1.0314 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.4996 4.3314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4996 3.5064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2141 -0.2061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0707 1.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7851 -0.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0707 -0.6186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0707 -1.4436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3562 -0.2061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7851 0.6189 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.0707 1.8564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9273 0.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6417 1.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6417 1.0314 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9273 -0.2061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7838 1.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4983 -0.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7838 -0.6186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7838 -1.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0694 -1.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3549 -1.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3549 -0.6186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0694 -0.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4983 0.6189 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7838 1.8564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6404 0.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3549 1.8564 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6404 2.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3549 1.0314 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0694 3.0939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0694 2.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6404 -0.2061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4970 1.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2115 0.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4970 1.8564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3536 0.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3536 3.0939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0681 1.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0681 1.0314 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3609 1.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3536 2.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3536 -0.2061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0753 -0.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5043 0.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7898 1.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0753 0.6189 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9332 0.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2187 1.0314 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3609 -0.6186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 20 3 1 0 0 0 0 26 4 1 0 0 0 0 31 5 1 0 0 0 0 39 6 1 0 0 0 0 46 7 1 0 0 0 0 50 8 1 0 0 0 0 60 9 1 0 0 0 0 67 10 1 0 0 0 0 70 11 1 0 0 0 0 77 12 1 0 0 0 0 1 13 2 0 0 0 0 14 1 1 1 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 17 14 1 0 0 0 0 14 18 1 0 0 0 0 16 19 2 0 0 0 0 25 20 2 0 0 0 0 21 20 1 6 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 2 1 0 0 0 0 21 2 1 0 0 0 0 29 3 1 1 0 0 0 29 27 1 0 0 0 0 27 28 1 0 0 0 0 29 26 1 0 0 0 0 26 30 2 0 0 0 0 36 37 1 0 0 0 0 37 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 4 1 6 0 0 0 35 31 1 0 0 0 0 31 38 2 0 0 0 0 44 5 1 1 0 0 0 44 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 2 0 0 0 0 44 39 1 0 0 0 0 39 45 2 0 0 0 0 47 48 1 0 0 0 0 48 6 1 6 0 0 0 48 46 1 0 0 0 0 46 49 2 0 0 0 0 58 7 1 1 0 0 0 58 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 52 57 1 0 0 0 0 58 50 1 0 0 0 0 50 59 2 0 0 0 0 64 65 1 0 0 0 0 65 61 1 0 0 0 0 61 62 1 1 0 0 0 61 63 1 0 0 0 0 63 8 1 6 0 0 0 63 60 1 0 0 0 0 60 66 2 0 0 0 0 9 68 1 0 0 0 0 68 67 1 0 0 0 0 67 69 2 0 0 0 0 74 75 1 0 0 0 0 75 71 1 0 0 0 0 75 72 1 0 0 0 0 72 73 1 0 0 0 0 73 10 1 6 0 0 0 73 70 1 0 0 0 0 70 76 2 0 0 0 0 81 82 1 0 0 0 0 82 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 11 1 6 0 0 0 80 77 1 0 0 0 0 77 83 2 0 0 0 0 M END " A peptide extracted from the posterior salivary glands of certain small octopi (Eledone spp., Mollusca), or obtained by synthesis. Its actions resemble those of SUBSTANCE P; it is a potent vasodilator and increases capillary permeability. (From Martindale, The Extra Pharmacopoeia, 30th ed, p1364) f 6 35 13 0 0 13 36 NA 28 14 InChI=1S/C54H85N13O15S/c1-7-30(4)44(53(81)57-27-42(70)60-36(24-29(2)3)49(77)61-33(45(56)73)20-23-83-6)66-50(78)37(25-32-14-9-8-10-15-32)63-46(74)31(5)58-48(76)38(26-43(71)72)64-47(75)34(16-11-12-21-55)62-51(79)39(28-68)65-52(80)40-17-13-22-67(40)54(82)35-18-19-41(69)59-35/h8-10,14-15,29-31,33-40,44,68H,7,11-13,16-28,55H2,1-6H3,(H2,56,73)(H,57,81)(H,58,76)(H,59,69)(H,60,70)(H,61,77)(H,62,79)(H,63,74)(H,64,75)(H,65,80)(H,66,78)(H,71,72)/t30-,31-,33-,34-,35-,36-,37-,38-,39-,40-,44-/m0/s1 CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O 38 AYLPVIWBPZMVSH-FCKMLYJASA-N 3756 2987 37339-90-5 lentinan Polysaccharide isolated from the edible mushroom LENTINULA EDODES. The exact composition is unknown. f NA 3762 C58H45Cl2N7O18 1198.93 2580 1.53 -4.69 89139-42-4 407.22 3 teicoplanin aglycone -planin " -INDIGO-08151712122D 91101 0 0 0 0 0 0 0 0999 V2000 2.4995 -15.7568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -16.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -15.7568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -16.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -16.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -14.9318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -17.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -15.7568 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3562 -16.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -14.5182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -14.5182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -18.2317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -17.1426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0747 -16.1682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -13.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4995 -14.9318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -13.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0747 -17.5541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3541 -17.5541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -15.7568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -13.2817 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0686 -13.2817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -16.1682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -14.9318 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3603 -12.4567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0747 -13.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5036 -14.5182 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0747 -14.5182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -12.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2590 -13.0074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -14.9318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5036 -13.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -12.4567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -11.2183 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2160 -13.2817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -13.2817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -10.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -10.8068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -12.4567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -12.4567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0747 -11.2183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -9.9818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5415 -9.3124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -12.0433 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5036 -12.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -10.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0747 -9.5683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3644 -9.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -6.2683 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5036 -11.2183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -9.9818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3716 -8.6921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -5.8568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -5.8568 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -9.5683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0747 -7.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -5.0318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -6.2683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -5.0318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -7.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -7.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -4.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -5.8568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -4.6183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -4.6183 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5016 -7.5068 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -6.2683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -6.2683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7534 -3.6664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -5.0318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9284 -6.2683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0747 -5.0318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -2.5569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0747 -5.8568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -2.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -2.1433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -2.1433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -2.1433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.7319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.3184 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7851 -1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9284 -2.5569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2272 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -0.9069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -10.3933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -14.1068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -5.4433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -14.1068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -5.4433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -14.9318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 8 5 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 6 0 0 0 8 14 1 0 0 0 0 8 91 1 6 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 2 0 0 0 0 14 20 1 0 0 0 0 21 15 1 0 0 0 0 15 22 1 0 0 0 0 17 22 2 0 0 0 0 20 23 2 0 0 0 0 24 20 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 21 87 1 1 0 0 0 27 24 1 0 0 0 0 24 28 1 0 0 0 0 24 89 1 1 0 0 0 25 29 1 0 0 0 0 26 28 1 0 0 0 0 26 30 2 0 0 0 0 27 31 1 6 0 0 0 27 32 1 0 0 0 0 29 33 2 0 0 0 0 34 29 1 0 0 0 0 32 35 2 0 0 0 0 32 36 1 0 0 0 0 34 37 1 0 0 0 0 34 38 1 0 0 0 0 34 86 1 6 0 0 0 35 39 1 0 0 0 0 36 40 2 0 0 0 0 37 41 1 0 0 0 0 37 42 2 0 0 0 0 38 43 1 0 0 0 0 39 44 1 0 0 0 0 39 45 2 0 0 0 0 40 45 1 0 0 0 0 41 46 2 0 0 0 0 42 47 1 0 0 0 0 43 48 2 0 0 0 0 49 43 1 0 0 0 0 45 50 1 0 0 0 0 46 50 1 0 0 0 0 46 51 1 0 0 0 0 47 51 2 0 0 0 0 47 52 1 0 0 0 0 49 53 1 0 0 0 0 49 54 1 0 0 0 0 49 88 1 6 0 0 0 51 55 1 0 0 0 0 52 56 1 0 0 0 0 53 57 1 0 0 0 0 53 58 2 0 0 0 0 54 59 1 0 0 0 0 56 60 1 0 0 0 0 56 61 2 0 0 0 0 57 62 2 0 0 0 0 58 63 1 0 0 0 0 59 64 2 0 0 0 0 65 59 1 0 0 0 0 60 66 1 0 0 0 0 60 67 2 0 0 0 0 61 68 1 0 0 0 0 62 69 1 0 0 0 0 62 70 1 0 0 0 0 63 70 2 0 0 0 0 63 71 1 0 0 0 0 65 72 1 0 0 0 0 65 73 1 0 0 0 0 65 90 1 6 0 0 0 67 74 1 0 0 0 0 68 74 2 0 0 0 0 69 75 1 0 0 0 0 72 74 1 0 0 0 0 73 76 1 0 0 0 0 75 77 1 0 0 0 0 75 78 2 0 0 0 0 76 79 2 0 0 0 0 80 76 1 0 0 0 0 77 81 2 0 0 0 0 78 82 1 0 0 0 0 78 83 1 0 0 0 0 80 81 1 0 0 0 0 80 84 1 6 0 0 0 81 85 1 0 0 0 0 83 85 2 0 0 0 0 M END " f 42 9 7 0 2 7 1 NA 25 15 InChI=1S/C58H45Cl2N7O18/c59-32-9-21-1-7-38(32)84-41-16-26-17-42(51(41)74)85-39-8-4-24(14-33(39)60)50(73)49-57(80)66-48(58(81)82)31-19-28(69)20-37(72)43(31)30-13-23(3-5-35(30)70)45(54(77)67-49)64-56(79)47(26)65-55(78)46-25-11-27(68)18-29(12-25)83-40-15-22(2-6-36(40)71)44(61)53(76)62-34(10-21)52(75)63-46/h1-9,11-20,34,44-50,68-74H,10,61H2,(H,62,76)(H,63,75)(H,64,79)(H,65,78)(H,66,80)(H,67,77)(H,81,82)/t34-,44-,45-,46+,47-,48+,49+,50-/m1/s1 N[C@@H]1C2=CC(OC3=CC(=CC(O)=C3)[C@@H]3NC(=O)[C@@H](CC4=CC=C(OC5=C(O)C6=CC(=C5)[C@@H](NC3=O)C(=O)N[C@@H]3C5=CC(=C(O)C=C5)C5=C(O)C=C(O)C=C5[C@H](NC(=O)[C@@H](NC3=O)[C@H](O)C3=CC(Cl)=C(O6)C=C3)C(O)=O)C(Cl)=C4)NC1=O)=C(O)C=C2 76 DKVBOUDTNWVDEP-NJCHZNEYSA-N 3763 C62H111N11O12 1202.635 760 12 -5.1 59865-13-3 278.8 3 ciclosporin 39 " -INDIGO-08151712122D 88 88 0 0 0 0 0 0 0 0999 V2000 9.5826 -6.1619 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2971 -5.7504 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5826 -6.9869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8682 -5.7504 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.0116 -6.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2971 -4.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8682 -4.2007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5273 -6.5242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7260 -5.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5826 -3.7892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5273 -3.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5273 -7.3492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1823 -5.7504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4404 -6.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5273 -2.5999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1823 -4.2007 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8415 -6.5242 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.1549 -5.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1823 -5.0257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8415 -3.4249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8415 -7.3492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5026 -5.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4761 -5.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9050 -5.4269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8415 -2.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5026 -4.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1270 -7.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5026 -6.5754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1556 -6.5242 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5026 -3.3757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1556 -3.4249 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1556 -7.3492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8168 -5.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1556 -2.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8168 -4.2007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5302 -6.5242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8701 -2.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8168 -3.3757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5302 -3.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5302 -7.3492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8711 -5.7504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5784 -2.6121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8701 -1.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5302 -2.5999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8711 -4.2007 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8711 -6.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2099 -6.5242 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8711 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2099 -3.4249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2099 -7.3492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5569 -5.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1566 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2099 -2.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5569 -4.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9244 -7.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5569 -6.5754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8957 -6.5242 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4483 -1.9857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1566 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5569 -3.3757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8957 -3.4249 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6409 -7.3492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9244 -8.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2428 -5.7504 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8957 -2.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2428 -4.2007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3881 -7.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5836 -6.5242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5836 -3.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1025 -7.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6737 -7.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5836 -7.3492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9286 -5.7504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5836 -2.5999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9286 -4.2007 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.9716 -6.5733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3779 -6.3789 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.8180 -4.9889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4640 -3.8732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.3779 -7.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3299 -5.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0924 -7.6174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1549 -5.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.8069 -7.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0924 -8.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8682 -6.5754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2428 -4.9254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1823 -3.3757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 1 0 0 0 4 1 1 1 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 86 1 6 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 11 15 2 0 0 0 0 16 11 1 0 0 0 0 17 13 1 0 0 0 0 14 18 1 0 0 0 0 16 19 1 1 0 0 0 16 20 1 0 0 0 0 16 88 1 1 0 0 0 17 21 1 1 0 0 0 17 22 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 22 28 2 0 0 0 0 22 29 1 0 0 0 0 26 30 2 0 0 0 0 31 26 1 0 0 0 0 29 32 1 0 0 0 0 29 33 1 0 0 0 0 31 34 1 1 0 0 0 31 35 1 0 0 0 0 33 36 1 0 0 0 0 34 37 1 0 0 0 0 35 38 1 0 0 0 0 35 39 1 0 0 0 0 36 40 2 0 0 0 0 36 41 1 0 0 0 0 37 42 1 0 0 0 0 37 43 1 0 0 0 0 39 44 2 0 0 0 0 39 45 1 0 0 0 0 41 46 1 0 0 0 0 47 41 1 0 0 0 0 45 48 1 6 0 0 0 45 49 1 0 0 0 0 47 50 1 1 0 0 0 47 51 1 0 0 0 0 48 52 1 0 0 0 0 49 53 1 0 0 0 0 49 54 1 0 0 0 0 50 55 1 0 0 0 0 51 56 2 0 0 0 0 51 57 1 0 0 0 0 52 58 1 0 0 0 0 52 59 1 0 0 0 0 54 60 2 0 0 0 0 61 54 1 0 0 0 0 55 62 1 0 0 0 0 55 63 1 0 0 0 0 64 57 1 0 0 0 0 61 65 1 6 0 0 0 61 66 1 0 0 0 0 64 67 1 6 0 0 0 64 68 1 0 0 0 0 64 87 1 6 0 0 0 66 69 1 0 0 0 0 67 70 1 0 0 0 0 67 71 1 0 0 0 0 68 72 2 0 0 0 0 68 73 1 0 0 0 0 69 74 2 0 0 0 0 75 69 1 0 0 0 0 73 76 1 0 0 0 0 77 73 1 0 0 0 0 75 78 1 6 0 0 0 75 79 1 0 0 0 0 77 80 1 1 0 0 0 77 81 1 0 0 0 0 79 81 1 0 0 0 0 80 82 1 0 0 0 0 81 83 2 0 0 0 0 82 84 1 0 0 0 0 82 85 1 0 0 0 0 M END " A cyclic undecapeptide from an extract of soil fungi. It is a powerful immunosupressant with a specific action on T-lymphocytes. It is used for the prophylaxis of graft rejection in organ and tissue transplantation. (From Martindale, The Extra Pharmacopoeia, 30th ed). f 0 49 13 0 0 11 15 NA 23 5 InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1 CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C 27 22 PMATZTZNYRCHOR-CGLBZJNRSA-N OFP 3764 C59H84N16O12 1209.421 1559 -3.18 -4.55 53714-56-0 429.04 3 leuprorelin 20 -relin " -INDIGO-08151712122D 87 92 0 0 0 0 0 0 0 0999 V2000 1.6940 0.2108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1065 0.9253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6940 3.0687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3440 3.0687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4065 2.3542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0565 0.9253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1190 0.2108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7690 -1.2182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8315 -1.9326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6135 -3.9978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8690 0.2108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1065 -0.5037 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.3586 -4.7824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9106 -5.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0985 -1.3969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3840 -1.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7709 -1.2574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9270 -0.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2978 -2.6299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1065 2.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8690 1.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4565 2.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3640 2.4404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5355 3.2474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1789 3.6599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7920 3.1079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6940 1.6397 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9315 2.3542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9315 3.7831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6940 4.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1065 5.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9270 5.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0985 6.1053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3840 6.5178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7709 5.9658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9863 6.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8148 7.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4279 7.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2125 7.3248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1065 3.7831 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3440 4.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5815 2.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5815 3.7831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4065 3.7831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1690 3.0687 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1690 1.6397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6440 1.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4065 0.9253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8190 0.2108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6440 0.2108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0565 -0.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6440 -1.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0565 -1.9326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8190 -1.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4065 -0.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8190 1.6397 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0565 2.3542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2940 0.2108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5315 0.9253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2940 1.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8815 0.9253 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5315 2.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1190 1.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8815 -0.5037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3565 -0.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1190 -2.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1190 -1.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5315 -0.5037 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3565 -1.9326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5315 -1.9326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7690 0.2108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0065 -1.9326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0065 -0.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8315 -0.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2440 0.2108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0690 0.2108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.4815 0.9253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0690 1.6397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.3065 0.9253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5940 -1.2182 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5940 -2.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0615 -3.3847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3164 -2.6001 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.1010 -2.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1010 -1.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3164 -1.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2545 -3.5562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 20 3 1 0 0 0 0 29 4 1 0 0 0 0 42 5 1 0 0 0 0 47 6 1 0 0 0 0 58 7 1 0 0 0 0 65 8 1 0 0 0 0 72 9 1 0 0 0 0 82 10 1 0 0 0 0 1 11 2 0 0 0 0 12 1 1 6 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 17 12 1 0 0 0 0 12 18 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 27 2 1 1 0 0 0 27 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 22 26 1 0 0 0 0 27 20 1 0 0 0 0 20 28 2 0 0 0 0 40 3 1 1 0 0 0 40 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 31 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 34 39 1 0 0 0 0 40 29 1 0 0 0 0 29 41 2 0 0 0 0 45 4 1 1 0 0 0 45 43 1 0 0 0 0 43 44 1 0 0 0 0 45 42 1 0 0 0 0 42 46 2 0 0 0 0 56 5 1 6 0 0 0 56 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 54 55 2 0 0 0 0 49 55 1 0 0 0 0 56 47 1 0 0 0 0 47 57 2 0 0 0 0 62 63 1 0 0 0 0 63 59 1 0 0 0 0 63 60 1 0 0 0 0 60 61 1 0 0 0 0 61 6 1 6 0 0 0 61 58 1 0 0 0 0 58 64 2 0 0 0 0 69 70 1 0 0 0 0 70 66 1 0 0 0 0 70 67 1 0 0 0 0 67 68 1 0 0 0 0 68 7 1 6 0 0 0 68 65 1 0 0 0 0 65 71 2 0 0 0 0 80 8 1 1 0 0 0 80 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 77 79 2 0 0 0 0 80 72 1 0 0 0 0 72 81 2 0 0 0 0 87 82 2 0 0 0 0 83 82 1 1 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 86 9 1 0 0 0 0 83 9 1 0 0 0 0 M END " A potent synthetic long-acting agonist of GONADOTROPIN-RELEASING HORMONE that regulates the synthesis and release of pituitary gonadotropins, LUTEINIZING HORMONE and FOLLICLE STIMULATING HORMONE. f 17 31 11 0 0 11 32 NA 28 16 InChI=1S/C59H84N16O12/c1-6-63-57(86)48-14-10-22-75(48)58(87)41(13-9-21-64-59(60)61)68-51(80)42(23-32(2)3)69-52(81)43(24-33(4)5)70-53(82)44(25-34-15-17-37(77)18-16-34)71-56(85)47(30-76)74-54(83)45(26-35-28-65-39-12-8-7-11-38(35)39)72-55(84)46(27-36-29-62-31-66-36)73-50(79)40-19-20-49(78)67-40/h7-8,11-12,15-18,28-29,31-33,40-48,65,76-77H,6,9-10,13-14,19-27,30H2,1-5H3,(H,62,66)(H,63,86)(H,67,78)(H,68,80)(H,69,81)(H,70,82)(H,71,85)(H,72,84)(H,73,79)(H,74,83)(H4,60,61,64)/t40-,41-,42-,43+,44-,45-,46-,47-,48-/m0/s1 CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H]1CCC(=O)N1 51 10 GFIJNRVAKGFPGQ-LIJARHBVSA-N OFP 3766 C22H18I6N2O9 1215.818 3991 2.97 -5.41 51022-74-3 160.49 2 iotroxic acid io- " -INDIGO-08151712122D 39 40 0 0 0 0 0 0 0 0999 V2000 -3.5701 -4.8590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8561 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2862 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -4.8590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8561 -3.6213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9982 -4.8590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2862 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4280 -4.4458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9982 -5.6835 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -5.7142 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5701 -3.2100 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -4.9982 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -4.8590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4282 -4.8590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7142 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1423 -4.4458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4282 -5.6835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4282 -3.2100 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -4.8590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -4.8590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 -4.4458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5701 -4.8590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2841 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2841 -3.6213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9982 -4.8590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9982 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9982 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7142 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2841 -1.9723 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 5.7142 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7142 -4.4458 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 6.4262 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7142 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4262 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0002 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4282 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1402 -1.9723 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 30 33 1 0 0 0 0 30 34 2 0 0 0 0 32 35 1 0 0 0 0 32 36 2 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 2 0 0 0 0 36 39 1 0 0 0 0 M END " Contrast media for intravenous cholecystography f 12 6 4 0 6 4 14 NA 11 4 InChI=1S/C22H18I6N2O9/c23-9-5-11(25)19(17(27)15(9)21(33)34)29-13(31)7-38-3-1-37-2-4-39-8-14(32)30-20-12(26)6-10(24)16(18(20)28)22(35)36/h5-6H,1-4,7-8H2,(H,29,31)(H,30,32)(H,33,34)(H,35,36) OC(=O)C1=C(I)C=C(I)C(NC(=O)COCCOCCOCC(=O)NC2=C(I)C(C(O)=O)=C(I)C=C2I)=C1I 18 JXMIBUGMYLQZGO-UHFFFAOYSA-N 3807 2998 61036-62-2 teicoplanin -planin Lipoglycopeptide antibiotic from Actinoplanes teichomyceticus active against gram-positive bacteria. It consists of five major components each with a different fatty acid moiety. f NA 3767 C52H74N16O15S2 1227.38 2967 -3.36 -3.87 14636-12-5 512.85 3 terlipressin -pressin " -INDIGO-08151712122D 86 89 0 0 0 0 0 0 0 0999 V2000 4.1434 1.2266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7565 0.6746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9388 0.6324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9496 -0.2167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1320 -0.2589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1866 -2.1699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.3690 -2.2121 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.4966 -0.3432 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.8397 1.2707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6135 2.3748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0443 1.8649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0913 3.5874 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3768 5.6499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3768 7.2999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 0.3775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5411 0.9295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9827 -0.4295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3365 0.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5519 0.0804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5080 1.1423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3473 -0.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7342 0.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1758 -1.3208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5735 -1.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7012 0.2510 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.5297 -0.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7450 -0.8109 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7889 -1.8728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5843 -2.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7997 -2.7220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0151 -2.9769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8436 -3.7839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0589 -4.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4458 -3.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6612 -3.7417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6174 -2.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4020 -2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9712 -1.9150 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.4128 -3.2740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3251 -1.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1536 -1.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9820 -2.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5951 -3.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4236 -4.1231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6390 -4.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0259 -3.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1974 -3.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5405 -1.4051 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.9382 -1.7022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4528 0.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8943 -0.6403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6790 -0.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2921 -0.9374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1205 -1.7444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.0767 -0.6824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2813 -0.0883 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.2374 0.9737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3981 2.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7958 2.3327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9674 3.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3543 3.6917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.7520 3.3946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0112 2.0777 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.5696 3.4367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8289 2.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4858 0.5059 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.6573 1.3129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4420 1.5678 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.0004 2.9268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3768 3.1749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3768 2.3499 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.7094 1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9643 1.0803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7893 1.0803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6623 3.5874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3768 4.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5202 6.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8058 5.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8058 4.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0913 4.4124 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.2347 7.2999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5202 6.8874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6623 4.4124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6623 6.8874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6623 6.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9479 7.2999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 15 3 1 0 0 0 0 18 4 1 0 0 0 0 21 5 1 0 0 0 0 24 6 1 0 0 0 0 29 7 1 0 0 0 0 40 8 1 0 0 0 0 50 9 1 0 0 0 0 58 10 1 0 0 0 0 65 11 1 0 0 0 0 70 12 1 0 0 0 0 76 13 1 0 0 0 0 84 14 1 0 0 0 0 25 66 1 0 0 0 0 2 16 1 0 0 0 0 16 15 1 0 0 0 0 15 17 2 0 0 0 0 3 19 1 0 0 0 0 19 18 1 0 0 0 0 18 20 2 0 0 0 0 4 22 1 0 0 0 0 22 21 1 0 0 0 0 21 23 2 0 0 0 0 27 5 1 1 0 0 0 27 26 1 0 0 0 0 26 25 1 0 0 0 0 27 24 1 0 0 0 0 24 28 2 0 0 0 0 38 6 1 6 0 0 0 38 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 2 0 0 0 0 31 37 1 0 0 0 0 38 29 1 0 0 0 0 29 39 2 0 0 0 0 48 7 1 6 0 0 0 48 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 42 47 1 0 0 0 0 48 40 1 0 0 0 0 40 49 2 0 0 0 0 56 8 1 6 0 0 0 56 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 2 0 0 0 0 56 50 1 0 0 0 0 50 57 2 0 0 0 0 63 9 1 6 0 0 0 63 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 60 62 2 0 0 0 0 63 58 1 0 0 0 0 58 64 2 0 0 0 0 68 10 1 1 0 0 0 68 67 1 0 0 0 0 67 66 1 0 0 0 0 68 65 1 0 0 0 0 65 69 2 0 0 0 0 75 70 2 0 0 0 0 71 70 1 1 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 11 1 0 0 0 0 71 11 1 0 0 0 0 81 82 1 0 0 0 0 82 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 12 1 6 0 0 0 80 76 1 0 0 0 0 76 83 2 0 0 0 0 13 85 1 0 0 0 0 85 84 1 0 0 0 0 84 86 2 0 0 0 0 M END " An inactive peptide prodrug that is slowly converted in the body to lypressin. It is used to control bleeding of ESOPHAGEAL VARICES and for the treatment of HEPATORENAL SYNDROME. f 12 26 14 0 0 14 25 NA 31 16 InChI=1S/C52H74N16O15S2/c53-17-5-4-9-31(45(76)60-23-41(57)72)63-51(82)38-10-6-18-68(38)52(83)37-27-85-84-26-36(61-44(75)25-59-43(74)24-58-42(73)22-54)50(81)65-34(20-29-11-13-30(69)14-12-29)48(79)64-33(19-28-7-2-1-3-8-28)47(78)62-32(15-16-39(55)70)46(77)66-35(21-40(56)71)49(80)67-37/h1-3,7-8,11-14,31-38,69H,4-6,9-10,15-27,53-54H2,(H2,55,70)(H2,56,71)(H2,57,72)(H,58,73)(H,59,74)(H,60,76)(H,61,75)(H,62,78)(H,63,82)(H,64,79)(H,65,81)(H,66,77)(H,67,80)/t31-,32-,33-,34-,35-,36-,37-,38-/m0/s1 NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O 45 BENFXAYNYRLAIU-QSVFAHTRSA-N 3768 C59H109N6O19P 1237.518 2960 10.59 -6 90825-43-7 376.1 4 mifamurtide -tide " -INDIGO-08151712122D 85 85 0 0 0 0 0 0 0 0999 V2000 -10.6244 -2.3017 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.9104 -1.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2794 -1.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0142 -2.4060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.9104 -1.0639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0142 -3.2285 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3003 -3.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7282 -3.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8640 -2.7968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.3003 -4.4662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8640 -1.9723 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1500 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5780 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4360 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5780 -0.7365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2921 -1.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7220 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0079 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7220 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0079 -2.7968 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2939 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7220 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5799 -2.7968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2939 -4.0345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1518 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4378 -3.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2762 -2.7968 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.9902 -3.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6895 -2.0827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1350 -2.0827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4183 -3.2100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1343 -2.7968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4183 -4.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8483 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 -5.1189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5624 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8483 -4.0345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9902 -4.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2764 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2762 -5.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9902 -3.8811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9904 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4378 -4.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7044 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1518 -5.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4185 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 -4.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1325 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5799 -5.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8465 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2939 -4.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5605 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0079 -5.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2746 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7220 -4.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9885 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4360 -5.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7025 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1500 -4.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4166 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8640 -5.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1306 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5780 -4.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8446 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2921 -5.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5586 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0081 -4.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7221 -5.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8015 -2.9698 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.0150 -3.7667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.4317 -4.3501 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -11.6348 -4.1366 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.4213 -3.3397 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.0046 -2.7563 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.7911 -1.9594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.3849 -2.3865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1818 -2.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.6452 -5.1470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0514 -4.7199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.2649 -5.5168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6816 -6.1002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.0618 -5.7304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6244 -3.1262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 85 1 0 0 0 0 1 2 1 0 0 0 0 1 3 1 6 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 6 4 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 6 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 11 9 1 1 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 20 18 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 6 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 33 32 1 0 0 0 0 33 34 1 6 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 2 0 0 0 0 37 40 1 0 0 0 0 38 41 1 0 0 0 0 40 42 1 0 0 0 0 40 43 2 0 0 0 0 41 44 1 0 0 0 0 42 45 1 0 0 0 0 44 46 1 0 0 0 0 45 47 1 0 0 0 0 46 48 1 0 0 0 0 47 49 1 0 0 0 0 48 50 1 0 0 0 0 49 51 1 0 0 0 0 50 52 1 0 0 0 0 51 53 1 0 0 0 0 52 54 1 0 0 0 0 53 55 1 0 0 0 0 54 56 1 0 0 0 0 55 57 1 0 0 0 0 56 58 1 0 0 0 0 57 59 1 0 0 0 0 58 60 1 0 0 0 0 59 61 1 0 0 0 0 60 62 1 0 0 0 0 61 63 1 0 0 0 0 62 64 1 0 0 0 0 63 65 1 0 0 0 0 64 66 1 0 0 0 0 65 67 1 0 0 0 0 66 68 1 0 0 0 0 67 69 1 0 0 0 0 69 70 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 71 76 1 0 0 0 0 76 77 1 1 0 0 0 71 78 1 6 0 0 0 78 79 1 0 0 0 0 73 80 1 4 0 0 0 74 81 1 1 0 0 0 81 82 1 0 0 0 0 82 83 2 0 0 0 0 82 84 1 0 0 0 0 75 85 1 6 0 0 0 M END " Mifamurtide (muramyl tripeptide phosphatidyl ethanolamine, MTP-PE) is a fully synthetic derivative of muramyl dipeptide (MDP), the smallest naturally-occurring immune stimulatory component of cell walls from Mycobacterium sp. It has similar immunostimulatory effects as natural MDP with the additional advantage of a longer half-life in plasma. Mifamurtide liposomal formulation is specifically designed for in vivo targeting to macrophages by intravenous infusion. MTP-PE is a specific ligand of NOD2, a receptor found primarily on monocytes, dendritic cells and macrophages. MTP-PE is a potent activator of monocytes and macrophages. Activation of human macrophages by mifamurtide is associated with production of cytokines, including tumour necrosis factor (TNF-alfa), interleukin-1 (IL-1beta), IL-6, IL-8, and IL-12 and adhesion molecules, including lymphocyte function-associated antigen-1 (LFA-1) and intercellular adhesion molecule-1 (ICAM-1). In vitro-treated human monocytes killed allogeneic and autologous tumour cells (including melanoma, ovarian, colon, and renal carcinoma), but had no toxicity towards normal cells. f 0 51 8 0 0 8 54 NA 25 10 InChI=1S/C59H109N6O19P/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-50(69)79-40-46(83-51(70)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)41-81-85(77,78)80-38-37-61-56(73)42(3)62-49(68)36-35-47(55(60)72)65-57(74)43(4)63-58(75)44(5)82-54-52(64-45(6)67)59(76)84-48(39-66)53(54)71/h42-44,46-48,52-54,59,66,71,76H,7-41H2,1-6H3,(H2,60,72)(H,61,73)(H,62,68)(H,63,75)(H,64,67)(H,65,74)(H,77,78)/t42-,43-,44+,46+,47+,48+,52+,53+,54+,59?/m0/s1 CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCNC(=O)[C@H](C)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1NC(C)=O)C(N)=O)OC(=O)CCCCCCCCCCCCCCC 22 JMUHBNWAORSSBD-WKYWBUFDSA-N 3769 C60H86N16O13 1239.447 436 -3.63 -4.51 57982-77-1 438.27 3 buserelin -relin " -INDIGO-08151712122D 89 94 0 0 0 0 0 0 0 0999 V2000 -5.7053 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9909 -4.4484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4198 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2703 -4.8476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9909 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8507 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4198 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2703 -5.6726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2764 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7053 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8507 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5632 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1342 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5559 -6.0861 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9847 -6.0861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5620 -3.6234 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.5632 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2797 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5559 -6.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8414 -5.6726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8476 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5620 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2797 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2785 -7.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1270 -6.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1331 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8476 -2.3869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8476 -4.8619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5159 -8.0820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9602 -6.8046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1270 -6.9111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4146 -5.6726 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4187 -3.2119 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3471 -8.0820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6132 -7.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1464 -4.9008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7595 -6.1782 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4187 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7042 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3153 -4.9008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0778 -5.6726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7042 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0102 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7042 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -5.9141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7042 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0123 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7247 -3.6234 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0123 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7247 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4412 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7247 -5.2898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7247 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1556 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4412 -2.3869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4412 -5.7033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4412 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8701 -3.2119 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1556 -5.2898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5907 -3.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8701 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8701 -5.7033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5702 -4.7063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8701 -4.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3051 -3.1996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5907 -4.4361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5845 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0195 -3.6111 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2989 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5845 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7319 -3.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0195 -4.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7319 -2.3747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4464 -3.6111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7401 -4.8353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1301 -3.1055 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6839 -4.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7401 -5.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1301 -2.2805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7832 -3.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5150 -4.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4546 -6.0738 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8425 -1.8690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4157 -1.8690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1690 -5.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5652 -2.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1690 -4.8353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8814 -6.0738 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2797 -1.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 1 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 14 8 1 0 0 0 0 8 15 2 0 0 0 0 16 9 1 6 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 14 19 1 0 0 0 0 14 20 1 1 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 21 27 2 0 0 0 0 22 28 1 0 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 25 31 2 0 0 0 0 33 26 1 1 0 0 0 29 34 1 0 0 0 0 30 35 2 0 0 0 0 32 25 1 6 0 0 0 32 36 1 0 0 0 0 32 37 1 0 0 0 0 33 38 1 0 0 0 0 33 39 1 0 0 0 0 34 35 1 0 0 0 0 36 40 1 0 0 0 0 37 41 1 0 0 0 0 38 42 1 0 0 0 0 39 43 1 0 0 0 0 39 44 2 0 0 0 0 40 41 1 0 0 0 0 41 45 2 0 0 0 0 42 46 2 0 0 0 0 42 47 1 0 0 0 0 48 43 1 1 0 0 0 46 49 1 0 0 0 0 47 50 2 0 0 0 0 48 51 1 0 0 0 0 48 52 1 0 0 0 0 49 53 2 0 0 0 0 50 53 1 0 0 0 0 51 54 1 0 0 0 0 51 55 2 0 0 0 0 52 56 1 0 0 0 0 53 57 1 0 0 0 0 58 54 1 1 0 0 0 56 59 1 0 0 0 0 58 60 1 0 0 0 0 58 61 1 0 0 0 0 59 62 1 0 0 0 0 59 63 1 0 0 0 0 59 64 1 0 0 0 0 60 65 1 0 0 0 0 60 66 2 0 0 0 0 61 67 1 0 0 0 0 68 65 1 6 0 0 0 67 69 1 0 0 0 0 67 70 1 0 0 0 0 68 71 1 0 0 0 0 68 72 1 0 0 0 0 71 73 2 0 0 0 0 71 74 1 0 0 0 0 72 75 1 0 0 0 0 76 74 1 0 0 0 0 74 77 1 0 0 0 0 75 78 1 0 0 0 0 76 79 1 6 0 0 0 76 80 1 0 0 0 0 77 81 1 0 0 0 0 78 82 1 0 0 0 0 79 83 1 0 0 0 0 79 84 2 0 0 0 0 80 81 1 0 0 0 0 82 85 1 0 0 0 0 83 86 1 0 0 0 0 85 87 2 0 0 0 0 85 88 1 0 0 0 0 86 89 1 0 0 0 0 M END " A potent synthetic analog of GONADOTROPIN-RELEASING HORMONE with D-serine substitution at residue 6, glycine10 deletion, and other modifications. f 17 32 11 0 0 11 33 NA 29 16 InChI=1S/C60H86N16O13/c1-7-64-57(87)48-15-11-23-76(48)58(88)41(14-10-22-65-59(61)62)69-51(81)42(24-33(2)3)70-56(86)47(31-89-60(4,5)6)75-52(82)43(25-34-16-18-37(78)19-17-34)71-55(85)46(30-77)74-53(83)44(26-35-28-66-39-13-9-8-12-38(35)39)72-54(84)45(27-36-29-63-32-67-36)73-50(80)40-20-21-49(79)68-40/h8-9,12-13,16-19,28-29,32-33,40-48,66,77-78H,7,10-11,14-15,20-27,30-31H2,1-6H3,(H,63,67)(H,64,87)(H,68,79)(H,69,81)(H,70,86)(H,71,85)(H,72,84)(H,73,80)(H,74,83)(H,75,82)(H4,61,62,65)/t40-,41-,42-,43-,44-,45-,46-,47+,48-/m0/s1 CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H]1CCC(=O)N1 51 CUWODFFVMXJOKD-UVLQAERKSA-N 3771 C24H20I6N4O8 1253.871 1450 1.47 -5.14 10397-75-8 191 3 iocarmic acid io- " -INDIGO-08151712122D 42 43 0 0 0 0 0 0 0 0999 V2000 -2.1454 -3.6235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.9735 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -4.4485 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0032 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0032 -1.9735 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -5.7177 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0032 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0032 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -4.4485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8558 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8558 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8558 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -6.0985 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -6.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -3.6235 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 4.2847 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -6.9235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2847 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -7.3370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -7.3370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -6.0985 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 5.7156 -4.8620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -6.9235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 19 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 22 2 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 29 33 2 0 0 0 0 31 34 1 0 0 0 0 31 35 2 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 34 37 1 0 0 0 0 34 38 2 0 0 0 0 35 39 1 0 0 0 0 36 40 1 0 0 0 0 36 41 2 0 0 0 0 37 42 1 0 0 0 0 M END " see also iocarmate meglumine f 12 6 6 0 6 6 11 NA 12 6 InChI=1S/C24H20I6N4O8/c1-31-21(37)9-13(25)11(23(39)40)17(29)19(15(9)27)33-7(35)5-3-4-6-8(36)34-20-16(28)10(22(38)32-2)14(26)12(18(20)30)24(41)42/h3-6H2,1-2H3,(H,31,37)(H,32,38)(H,33,35)(H,34,36)(H,39,40)(H,41,42) CNC(=O)C1=C(I)C(C(O)=O)=C(I)C(NC(=O)CCCCC(=O)NC2=C(I)C(C(=O)NC)=C(I)C(C(O)=O)=C2I)=C1I 22 SMQYOVYWPWASGU-UHFFFAOYSA-N 5784 5477 1418731-10-8 tisotumab vedotin -dotin " Mrv2114 11082115070D 0 0 0 0 0 999 V3000 M V30 BEGIN CTAB M V30 COUNTS 0 0 0 0 0 M V30 BEGIN ATOM M V30 END ATOM M V30 END CTAB M END " Tisotumab vedotin-tftv is a tissue factor (TF)-directed antibody drug conjugate (ADC). The antibody is a human IgG1 directed against cell surface TF. TF is the primary initiator of the extrinsic blood coagulation cascade. The small molecule, MMAE, is a microtubule-disrupting agent, attached to the antibody via a protease-cleavable linker. Nonclinical data suggests that the anticancer activity of tisotumab vedotin-tftv is due to the binding of the ADC to TF expressing cancer cells, followed by internalization of the ADC-TF complex, and release of MMAE via proteolytic cleavage. MMAE disrupts the microtubule network of actively dividing cells, leading to cell cycle arrest and apoptotic cell death. In vitro, tisotumab vedotin-tftv also mediates antibody-dependent cellular phagocytosis and antibody-dependent cellular cytotoxicity. f NA 3772 C62H86N12O16 1255.438 774 8.1 -4.8 50-76-0 355.54 3 dactinomycin 5 -mycin " -INDIGO-08151712122D 90 96 0 0 0 0 0 0 0 0999 V2000 1.301993046.9062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.971693046.4219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.310993045.4609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.402393044.8359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.989193046.3359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.649893047.2969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.384493047.7266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.549893046.5703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.219093048.8906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.549493049.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.797393049.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.714893048.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.136693048.0703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.127693049.5156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.624593049.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.707093048.3516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.037493047.8672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.294293049.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.046393049.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.128893048.4922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.459193048.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.631993050.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.716093049.7969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.211793050.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.880993048.1562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.541693047.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.293893046.8516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.798093046.1719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.384893044.6797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.880193042.5547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.375893043.2344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.872093046.7109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.393493046.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.558393047.9219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.723793046.7656 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.547793048.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.806293047.5859 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.145593046.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.732793045.3203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.145993043.8203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.980693044.9766 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.567793043.6797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.898193044.1562 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.815293046.1406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.236993046.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.154593045.1719 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.709393044.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.300193043.8516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.492393044.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.567393046.4766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.401993047.6406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.071693047.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.484493048.4609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.658793045.8516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.228093047.4453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.814793048.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.980193047.7812 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.392993049.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.062693048.6016 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.643893046.7266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.100693046.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.128493045.6953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.789193044.7266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.376293046.0312 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.954493045.8906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.706693045.5547 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.210893044.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.632693045.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.137393047.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.550193045.8359 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.971993045.9766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.219893046.3203 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.963093044.5312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.797693043.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.467293043.8594 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.273493043.6797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.689293044.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.140093045.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.045493043.7109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.458393042.4141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.210493042.0703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.788693041.9297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.632293042.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.541293044.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.036593042.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.623793043.5703 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.201993043.4297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.954093043.0859 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.366293044.3906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.634393044.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 33 3 1 0 0 0 0 39 4 1 0 0 0 0 45 5 1 0 0 0 0 51 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 2 0 0 0 0 12 7 2 0 0 0 0 7 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 9 13 2 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 12 17 1 0 0 0 0 14 15 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 16 15 1 0 0 0 0 15 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 10 22 1 0 0 0 0 19 23 2 0 0 0 0 18 24 1 0 0 0 0 20 25 1 0 0 0 0 26 27 1 0 0 0 0 62 28 1 0 0 0 0 68 29 1 0 0 0 0 74 30 1 0 0 0 0 80 31 1 0 0 0 0 26 32 2 0 0 0 0 21 26 1 0 0 0 0 63 84 1 0 0 0 0 34 55 1 0 0 0 0 36 37 1 0 0 0 0 37 34 1 1 0 0 0 37 35 1 0 0 0 0 35 2 1 1 0 0 0 35 33 1 0 0 0 0 33 38 2 0 0 0 0 42 43 1 0 0 0 0 43 40 1 1 0 0 0 43 41 1 0 0 0 0 41 3 1 1 0 0 0 41 39 1 0 0 0 0 39 44 2 0 0 0 0 50 45 2 0 0 0 0 46 45 1 6 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 4 1 0 0 0 0 46 4 1 0 0 0 0 5 52 1 0 0 0 0 52 51 1 0 0 0 0 51 53 2 0 0 0 0 5 54 1 0 0 0 0 58 59 1 0 0 0 0 59 56 1 1 0 0 0 59 57 1 0 0 0 0 57 6 1 6 0 0 0 57 55 1 0 0 0 0 55 60 2 0 0 0 0 6 61 1 0 0 0 0 65 66 1 0 0 0 0 66 63 1 1 0 0 0 66 64 1 0 0 0 0 64 27 1 1 0 0 0 64 62 1 0 0 0 0 62 67 2 0 0 0 0 71 72 1 0 0 0 0 72 69 1 1 0 0 0 72 70 1 0 0 0 0 70 28 1 1 0 0 0 70 68 1 0 0 0 0 68 73 2 0 0 0 0 79 74 2 0 0 0 0 75 74 1 6 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 29 1 0 0 0 0 75 29 1 0 0 0 0 30 81 1 0 0 0 0 81 80 1 0 0 0 0 80 82 2 0 0 0 0 30 83 1 0 0 0 0 87 88 1 0 0 0 0 88 85 1 1 0 0 0 88 86 1 0 0 0 0 86 31 1 6 0 0 0 86 84 1 0 0 0 0 84 89 2 0 0 0 0 31 90 1 0 0 0 0 M END " A compound composed of a two CYCLIC PEPTIDES attached to a phenoxazine that is derived from STREPTOMYCES parvullus. It binds to DNA and inhibits RNA synthesis (transcription), with chain elongation more sensitive than initiation, termination, or release. As a result of impaired mRNA production, protein synthesis also declines after dactinomycin therapy. (From AMA Drug Evaluations Annual, 1993, p2015) f 6 38 18 0 0 14 8 NA 28 5 InChI=1S/C62H86N12O16/c1-27(2)42-59(84)73-23-17-19-36(73)57(82)69(13)25-38(75)71(15)48(29(5)6)61(86)88-33(11)44(55(80)65-42)67-53(78)35-22-21-31(9)51-46(35)64-47-40(41(63)50(77)32(10)52(47)90-51)54(79)68-45-34(12)89-62(87)49(30(7)8)72(16)39(76)26-70(14)58(83)37-20-18-24-74(37)60(85)43(28(3)4)66-56(45)81/h21-22,27-30,33-34,36-37,42-45,48-49H,17-20,23-26,63H2,1-16H3,(H,65,80)(H,66,81)(H,67,78)(H,68,79)/t33-,34-,36+,37+,42-,43-,44+,45+,48+,49+/m1/s1 CC(C)[C@H]1NC(=O)[C@@H](NC(=O)C2=C3N=C4C(OC3=C(C)C=C2)=C(C)C(=O)C(N)=C4C(=O)N[C@H]2[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H]3CCCN3C(=O)[C@H](NC2=O)C(C)C)[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H]2CCCN2C1=O 59 5 RJURFGZVJUQBHK-IIXSONLDSA-N 3773 C24H21I6N5O8 1268.886 1472 -0.76 -4.92 59017-64-0 194.24 3 ioxaglic acid io- " -INDIGO-08151712122D 43 44 0 0 0 0 0 0 0 0999 V2000 -0.7145 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.2120 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.7370 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -4.0371 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -3.2120 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -4.2889 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -4.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -5.2736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0033 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.4485 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 -1.9735 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 -5.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -4.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -5.6871 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5744 -5.6871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.4485 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -5.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.6871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.2736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 17 23 2 0 0 0 0 18 24 2 0 0 0 0 18 25 1 0 0 0 0 19 26 1 0 0 0 0 19 27 2 0 0 0 0 22 28 1 0 0 0 0 24 29 1 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 25 32 2 0 0 0 0 30 33 1 0 0 0 0 30 34 2 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 33 36 1 0 0 0 0 33 37 2 0 0 0 0 34 38 1 0 0 0 0 35 39 1 0 0 0 0 35 40 2 0 0 0 0 36 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 M END " A low-osmolar, ionic contrast medium used in various radiographic procedures. f 12 6 6 0 6 6 10 NA 13 6 InChI=1S/C24H21I6N5O8/c1-7(37)35(3)20-17(29)10(21(39)31-2)13(25)11(18(20)30)23(41)33-6-8(38)34-19-15(27)9(22(40)32-4-5-36)14(26)12(16(19)28)24(42)43/h36H,4-6H2,1-3H3,(H,31,39)(H,32,40)(H,33,41)(H,34,38)(H,42,43) CNC(=O)C1=C(I)C(C(=O)NCC(=O)NC2=C(I)C(C(=O)NCCO)=C(I)C(C(O)=O)=C2I)=C(I)C(N(C)C(C)=O)=C1I 23 TYYBFXNZMFNZJT-UHFFFAOYSA-N 3774 C59H84N18O14 1269.433 1327 -5.05 -4.48 65807-02-5 493.39 3 goserelin 4 -relin " -INDIGO-08151712122D 91 96 0 0 0 0 0 0 0 0999 V2000 -6.0657 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3512 -4.4485 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7822 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6306 -4.8476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3512 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2111 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7822 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6306 -5.6726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6368 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0657 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2111 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9235 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4946 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9162 -6.0862 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3451 -6.0862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9223 -3.6235 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.9235 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6400 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9162 -6.9112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2017 -5.6726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2079 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9223 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6400 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6388 -7.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4893 -6.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4934 -3.6235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2079 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2079 -4.8620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8763 -8.0821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3226 -6.8047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4893 -6.9112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7749 -5.6726 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7790 -3.2120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7074 -8.0821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9756 -7.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5067 -4.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1218 -6.1783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7790 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0645 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6756 -4.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4381 -5.6726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0645 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3501 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0645 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3501 -5.9142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0645 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3480 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3644 -3.6235 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3480 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3644 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0788 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3644 -5.2898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3644 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7933 -3.6235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0788 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0788 -5.7034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0788 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5077 -3.2120 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7933 -5.2898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2304 -3.6112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5077 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5077 -5.7034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2099 -4.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5077 -4.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9428 -3.1997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2304 -4.4362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2222 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6573 -3.6112 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9367 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2222 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3717 -3.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6573 -4.4362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3717 -2.3747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0862 -3.6112 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3799 -4.8354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7679 -3.1055 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3236 -4.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3799 -5.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7679 -2.2805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4229 -3.6112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1548 -4.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0923 -6.0739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4823 -1.8690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0534 -1.8690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8068 -5.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2029 -2.2703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8068 -4.8354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5212 -6.0739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9173 -1.8568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6400 -2.2580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9173 -1.0318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 1 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 14 8 1 0 0 0 0 8 15 2 0 0 0 0 16 9 1 6 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 14 19 1 0 0 0 0 14 20 1 1 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 21 27 2 0 0 0 0 22 28 1 0 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 25 31 2 0 0 0 0 33 26 1 1 0 0 0 29 34 1 0 0 0 0 30 35 2 0 0 0 0 32 25 1 6 0 0 0 32 36 1 0 0 0 0 32 37 1 0 0 0 0 33 38 1 0 0 0 0 33 39 1 0 0 0 0 34 35 1 0 0 0 0 36 40 1 0 0 0 0 37 41 1 0 0 0 0 38 42 1 0 0 0 0 39 43 1 0 0 0 0 39 44 2 0 0 0 0 40 41 1 0 0 0 0 41 45 2 0 0 0 0 42 46 2 0 0 0 0 42 47 1 0 0 0 0 48 43 1 1 0 0 0 46 49 1 0 0 0 0 47 50 2 0 0 0 0 48 51 1 0 0 0 0 48 52 1 0 0 0 0 49 53 2 0 0 0 0 50 53 1 0 0 0 0 51 54 1 0 0 0 0 51 55 2 0 0 0 0 52 56 1 0 0 0 0 53 57 1 0 0 0 0 58 54 1 1 0 0 0 56 59 1 0 0 0 0 58 60 1 0 0 0 0 58 61 1 0 0 0 0 59 62 1 0 0 0 0 59 63 1 0 0 0 0 59 64 1 0 0 0 0 60 65 1 0 0 0 0 60 66 2 0 0 0 0 61 67 1 0 0 0 0 68 65 1 6 0 0 0 67 69 1 0 0 0 0 67 70 1 0 0 0 0 68 71 1 0 0 0 0 68 72 1 0 0 0 0 71 73 2 0 0 0 0 71 74 1 0 0 0 0 72 75 1 0 0 0 0 76 74 1 0 0 0 0 74 77 1 0 0 0 0 75 78 1 0 0 0 0 76 79 1 6 0 0 0 76 80 1 0 0 0 0 77 81 1 0 0 0 0 78 82 1 0 0 0 0 79 83 1 0 0 0 0 79 84 2 0 0 0 0 80 81 1 0 0 0 0 82 85 1 0 0 0 0 83 86 1 0 0 0 0 85 87 2 0 0 0 0 85 88 1 0 0 0 0 86 89 1 0 0 0 0 89 90 1 0 0 0 0 89 91 2 0 0 0 0 M END " A synthetic long-acting agonist of GONADOTROPIN-RELEASING HORMONE. Goserelin is used in treatments of malignant NEOPLASMS of the prostate, uterine fibromas, and metastatic breast cancer. f 17 30 12 0 0 12 33 NA 32 18 InChI=1S/C59H84N18O14/c1-31(2)22-40(49(82)68-39(12-8-20-64-57(60)61)56(89)77-21-9-13-46(77)55(88)75-76-58(62)90)69-54(87)45(29-91-59(3,4)5)74-50(83)41(23-32-14-16-35(79)17-15-32)70-53(86)44(28-78)73-51(84)42(24-33-26-65-37-11-7-6-10-36(33)37)71-52(85)43(25-34-27-63-30-66-34)72-48(81)38-18-19-47(80)67-38/h6-7,10-11,14-17,26-27,30-31,38-46,65,78-79H,8-9,12-13,18-25,28-29H2,1-5H3,(H,63,66)(H,67,80)(H,68,82)(H,69,87)(H,70,86)(H,71,85)(H,72,81)(H,73,84)(H,74,83)(H,75,88)(H4,60,61,64)(H3,62,76,90)/t38-,39-,40-,41-,42-,43-,44-,45+,46-/m0/s1 CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O 53 4 BLCLNMBMMGCOAS-URPVMXJPSA-N 3775 C56H71N9O23S 1270.28 1798 -1.99 -3.77 235114-32-6 510.14 3 micafungin 4 -fungin " -INDIGO-08151712122D 92 98 0 0 0 0 0 0 0 0999 V2000 3.4105 -6.1540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4105 -6.9785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3843 -6.4097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4366 -6.4097 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3602 -6.9785 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3843 -5.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4366 -5.4175 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4628 -6.9785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3361 -6.4097 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3602 -8.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3361 -5.2722 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7226 -5.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1507 -5.0063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4869 -6.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0501 -6.8230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0742 -8.5272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3843 -8.6848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9192 -4.6892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0025 -5.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4869 -5.5852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4869 -6.9785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4105 -8.1160 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2885 -4.9940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0025 -6.2297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4869 -4.4723 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4628 -6.4097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4105 -7.3202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4366 -8.6848 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2480 -4.0345 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2271 -4.0611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4366 -6.9785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4366 -9.5093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4628 -8.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9599 -4.4457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2480 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6494 -6.1826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3864 -6.9785 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4869 -8.6848 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9599 -2.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5319 -2.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3864 -8.1160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3602 -6.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4869 -9.5093 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4869 -8.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9599 -1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5319 -1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4105 -8.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3361 -8.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3361 -6.9785 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2394 -9.8959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4869 -8.9405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4628 -8.6848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6740 -1.5590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2459 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4105 -9.5093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4366 -8.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0501 -6.5673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9534 -9.4827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2394 -10.7204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3880 -1.9722 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2459 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4366 -9.6116 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9554 -11.1317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4746 -11.1337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8115 -2.6781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9870 -2.6944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0999 -1.5590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1507 -10.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7226 -10.0248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9534 -11.9582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4746 -11.9561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2394 -12.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2394 -13.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8920 -13.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4419 -13.6583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6342 -14.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1719 -14.4644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1314 -15.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1314 -15.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8454 -14.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8454 -16.3712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5594 -15.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5594 -15.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2795 -16.3589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0017 -15.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7219 -16.3568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4441 -15.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1642 -16.3568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8864 -15.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3864 -6.1540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7226 -5.9985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3602 -6.1540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 2 1 6 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 7 4 1 0 0 0 0 4 8 1 0 0 0 0 4 91 1 6 0 0 0 9 5 1 0 0 0 0 5 10 1 0 0 0 0 5 92 1 6 0 0 0 11 6 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 1 0 0 0 8 14 1 0 0 0 0 11 9 1 0 0 0 0 9 15 1 6 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 18 1 6 0 0 0 12 19 1 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 22 17 1 0 0 0 0 19 23 1 0 0 0 0 19 24 2 0 0 0 0 25 21 1 0 0 0 0 21 26 1 0 0 0 0 22 27 1 1 0 0 0 28 22 1 0 0 0 0 29 25 1 0 0 0 0 25 30 1 1 0 0 0 26 31 1 0 0 0 0 28 32 1 6 0 0 0 28 33 1 0 0 0 0 29 34 1 1 0 0 0 29 35 1 0 0 0 0 31 36 2 0 0 0 0 37 31 1 0 0 0 0 38 33 1 0 0 0 0 35 39 2 0 0 0 0 35 40 1 0 0 0 0 37 41 1 0 0 0 0 37 42 1 0 0 0 0 37 90 1 6 0 0 0 38 43 1 6 0 0 0 38 44 1 0 0 0 0 39 45 1 0 0 0 0 40 46 2 0 0 0 0 41 47 1 0 0 0 0 41 48 1 0 0 0 0 49 42 1 0 0 0 0 43 50 1 0 0 0 0 44 51 2 0 0 0 0 44 52 1 0 0 0 0 45 53 1 0 0 0 0 45 54 2 0 0 0 0 46 54 1 0 0 0 0 47 55 2 0 0 0 0 47 56 1 0 0 0 0 49 48 1 0 0 0 0 49 57 1 6 0 0 0 50 58 2 0 0 0 0 50 59 1 0 0 0 0 52 56 1 0 0 0 0 53 60 1 0 0 0 0 54 61 1 0 0 0 0 62 56 1 0 0 0 0 59 63 2 0 0 0 0 59 64 1 0 0 0 0 60 65 2 0 0 0 0 60 66 2 0 0 0 0 60 67 1 0 0 0 0 62 68 1 0 0 0 0 62 69 1 6 0 0 0 63 70 1 0 0 0 0 64 71 2 0 0 0 0 70 72 2 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 73 75 2 0 0 0 0 74 76 2 0 0 0 0 75 77 1 0 0 0 0 76 77 1 0 0 0 0 76 78 1 0 0 0 0 78 79 2 0 0 0 0 78 80 1 0 0 0 0 79 81 1 0 0 0 0 80 82 2 0 0 0 0 81 83 2 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 88 89 1 0 0 0 0 M END " A cyclic lipo-hexapeptide echinocandin antifungal agent that is used for the treatment and prevention of CANDIDIASIS. f 21 27 8 0 0 8 18 NA 32 16 InChI=1S/C56H71N9O23S/c1-4-5-6-17-86-32-14-11-28(12-15-32)39-21-33(63-87-39)27-7-9-29(10-8-27)49(75)58-34-20-38(70)52(78)62-54(80)45-46(72)25(2)23-65(45)56(82)43(37(69)22-41(57)71)60-53(79)44(48(74)47(73)30-13-16-36(68)40(18-30)88-89(83,84)85)61-51(77)35-19-31(67)24-64(35)55(81)42(26(3)66)59-50(34)76/h7-16,18,21,25-26,31,34-35,37-38,42-48,52,66-70,72-74,78H,4-6,17,19-20,22-24H2,1-3H3,(H2,57,71)(H,58,75)(H,59,76)(H,60,79)(H,61,77)(H,62,80)(H,83,84,85)/t25-,26+,31+,34-,35-,37+,38+,42?,43-,44?,45-,46-,47-,48-,52+/m0/s1 CCCCCOC1=CC=C(C=C1)C1=CC(=NO1)C1=CC=C(C=C1)C(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](NC(=O)C(NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)C1=CC(OS(O)(=O)=O)=C(O)C=C1)[C@H](O)CC(N)=O 55 2 PIEUQSKUWLMALL-LXWXBMNESA-N 3777 C26H26I6N2O10 1287.925 3966 3.46 -5.66 51764-33-1 169.72 2 iodoxamic acid io- " -INDIGO-08151712122D 44 45 0 0 0 0 0 0 0 0999 V2000 -5.7156 -3.6235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0012 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4301 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0012 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4301 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1466 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7156 -1.9734 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -7.1466 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1466 -4.4485 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -7.8611 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1466 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8611 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4321 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8611 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5755 -1.9734 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0032 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7177 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7177 -4.4485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4321 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4321 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4321 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1466 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7177 -6.0985 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 7.1466 -6.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1466 -3.6235 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 7.8611 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1466 -6.9235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8611 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4321 -7.3370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8611 -7.3370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5755 -6.0985 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 35 38 1 0 0 0 0 35 39 2 0 0 0 0 37 40 1 0 0 0 0 37 41 2 0 0 0 0 39 41 1 0 0 0 0 40 42 1 0 0 0 0 40 43 2 0 0 0 0 41 44 1 0 0 0 0 M END " radiopaque medium used in the diagnosis of gall bladder & bile duct diseases, usually as meglumine salt; minor descriptor (81-86); on-line & INDEX MEDICUS search TRIIODOBENZOIC ACIDS (81-86) f 12 10 4 0 6 4 19 NA 12 4 InChI=1S/C26H26I6N2O10/c27-13-11-15(29)23(21(31)19(13)25(37)38)33-17(35)1-3-41-5-7-43-9-10-44-8-6-42-4-2-18(36)34-24-16(30)12-14(28)20(22(24)32)26(39)40/h11-12H,1-10H2,(H,33,35)(H,34,36)(H,37,38)(H,39,40) OC(=O)C1=C(I)C=C(I)C(NC(=O)CCOCCOCCOCCOCCC(=O)NC2=C(I)C(C(O)=O)=C(I)C=C2I)=C1I 18 WWVAPFRKZMUPHZ-UHFFFAOYSA-N 3778 C51H40N6O23S6 1297.26 2966 -8.58 -5.17 145-63-1 483.75 3 suramin " -INDIGO-08151712122D 86 93 0 0 0 0 0 0 0 0999 V2000 -6.4834 -7.5459 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7607 -7.1466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4834 -8.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7607 -6.3216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0463 -7.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1958 -8.7864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7689 -8.7864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3339 -7.1466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0463 -8.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1958 -9.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9082 -8.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7689 -9.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6173 -7.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3339 -8.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4834 -10.0331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9082 -10.0331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9082 -7.5459 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.6206 -8.7864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8967 -7.1589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6173 -8.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4834 -10.8581 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.6206 -9.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4947 -6.8314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0832 -7.5459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6226 -7.1344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8967 -6.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9111 -8.8089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9071 -11.5664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3084 -10.8581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7750 -11.2839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3412 -10.0188 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6092 -5.9224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1741 -5.9327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7670 -10.7251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9420 -10.7394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0556 -9.6053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4596 -6.3462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1741 -5.1077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7452 -5.9327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4596 -4.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0307 -6.3462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7452 -5.1077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0307 -7.1712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6838 -7.5827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7452 -7.5827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3982 -7.1712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3982 -6.3462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1127 -7.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1127 -5.9327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8271 -7.1712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1127 -5.1077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8271 -6.3462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8271 -4.6962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3982 -4.6962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6481 -4.7822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3625 -5.1957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6481 -3.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0770 -4.7822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9254 -3.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3625 -3.5457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7914 -5.1957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0770 -3.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4977 -4.7699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7914 -6.0207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4977 -3.9449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2101 -3.5293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7853 -3.5293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2101 -2.6982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9225 -3.9449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7853 -2.6982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4977 -2.2826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9225 -2.2826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9225 -4.7699 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.6349 -3.5293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4977 -1.4576 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.6349 -2.6982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5110 -5.4844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0975 -4.7699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6370 -5.1834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8969 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3227 -1.4576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7750 -1.0584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3432 -2.2744 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.7424 -1.5518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9175 -1.5661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0556 -2.6859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 12 15 2 0 0 0 0 13 19 1 0 0 0 0 13 20 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 2 0 0 0 0 17 24 2 0 0 0 0 17 25 1 0 0 0 0 18 22 2 0 0 0 0 19 26 1 0 0 0 0 20 27 1 0 0 0 0 21 28 2 0 0 0 0 21 29 2 0 0 0 0 21 30 1 0 0 0 0 22 31 1 0 0 0 0 26 32 2 0 0 0 0 26 33 1 0 0 0 0 31 34 2 0 0 0 0 31 35 2 0 0 0 0 31 36 1 0 0 0 0 33 37 2 0 0 0 0 33 38 1 0 0 0 0 37 39 1 0 0 0 0 38 40 2 0 0 0 0 39 41 1 0 0 0 0 39 42 2 0 0 0 0 40 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 2 0 0 0 0 44 46 1 0 0 0 0 46 47 2 0 0 0 0 46 48 1 0 0 0 0 47 49 1 0 0 0 0 48 50 2 0 0 0 0 49 51 1 0 0 0 0 49 52 2 0 0 0 0 50 52 1 0 0 0 0 51 53 1 0 0 0 0 51 54 2 0 0 0 0 53 55 1 0 0 0 0 55 56 2 0 0 0 0 55 57 1 0 0 0 0 56 58 1 0 0 0 0 57 59 1 0 0 0 0 57 60 2 0 0 0 0 58 61 1 0 0 0 0 58 62 2 0 0 0 0 60 62 1 0 0 0 0 61 63 1 0 0 0 0 61 64 2 0 0 0 0 63 65 1 0 0 0 0 65 66 1 0 0 0 0 65 67 2 0 0 0 0 66 68 1 0 0 0 0 66 69 2 0 0 0 0 67 70 1 0 0 0 0 68 71 1 0 0 0 0 68 72 2 0 0 0 0 69 73 1 0 0 0 0 69 74 1 0 0 0 0 70 71 2 0 0 0 0 71 75 1 0 0 0 0 72 76 1 0 0 0 0 73 77 2 0 0 0 0 73 78 2 0 0 0 0 73 79 1 0 0 0 0 74 76 2 0 0 0 0 75 80 2 0 0 0 0 75 81 2 0 0 0 0 75 82 1 0 0 0 0 76 83 1 0 0 0 0 83 84 2 0 0 0 0 83 85 2 0 0 0 0 83 86 1 0 0 0 0 M END " A polyanionic compound with an unknown mechanism of action. It is used parenterally in the treatment of African trypanosomiasis and it has been used clinically with diethylcarbamazine to kill the adult Onchocerca. (From AMA Drug Evaluations Annual, 1992, p1643) It has also been shown to have potent antineoplastic properties. f 44 2 5 0 0 5 16 NA 29 12 InChI=1S/C51H40N6O23S6/c1-25-9-11-29(49(60)54-37-13-15-41(83(69,70)71)35-21-33(81(63,64)65)23-43(45(35)37)85(75,76)77)19-39(25)56-47(58)27-5-3-7-31(17-27)52-51(62)53-32-8-4-6-28(18-32)48(59)57-40-20-30(12-10-26(40)2)50(61)55-38-14-16-42(84(72,73)74)36-22-34(82(66,67)68)24-44(46(36)38)86(78,79)80/h3-24H,1-2H3,(H,54,60)(H,55,61)(H,56,58)(H,57,59)(H2,52,53,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80) CC1=CC=C(C=C1NC(=O)C1=CC=CC(NC(=O)NC2=CC=CC(=C2)C(=O)NC2=C(C)C=CC(=C2)C(=O)NC2=CC=C(C3=CC(=CC(=C23)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O)=C1)C(=O)NC1=CC=C(C2=CC(=CC(=C12)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O 69 FIAFUQMPZJWCLV-UHFFFAOYSA-N 3779 C64H82N18O13 1311.473 2968 -4.59 -4.63 57773-63-4 487.92 3 triptorelin 4 -relin " -INDIGO-08151712122D 95102 0 0 0 0 0 0 0 0999 V2000 -2.7493 3.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1548 2.9358 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0249 2.8214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0065 1.9062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1863 1.7917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1679 0.8765 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3476 0.7621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3292 -0.1532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5089 -0.2676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8330 -2.0348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.4788 -4.1199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5511 4.3087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5419 3.2790 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8227 2.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6472 2.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8761 3.3232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1929 3.7858 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6518 3.6040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7677 2.5926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1640 3.9655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3714 4.1943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0906 4.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7340 4.9427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9628 4.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2796 3.6875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3622 3.1646 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9659 1.7917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4121 2.4782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4213 1.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0157 0.8765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8279 1.0212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2166 0.2935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6445 -0.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9024 0.0593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2192 -0.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2783 -1.2261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0204 -1.5865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7035 -1.1239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6194 2.2494 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6102 3.2790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3936 1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9973 2.9358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7900 3.1646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7992 2.1350 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1955 0.7621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5734 1.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5826 0.4189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1771 -0.1532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9697 0.0756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5642 -0.4964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 -1.2972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9605 -1.8693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5734 -1.5261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9789 -0.9540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7807 1.2197 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7715 2.2494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5550 0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1586 1.9062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9513 2.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6023 1.6282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2854 2.0908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0566 2.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2321 2.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8435 3.6385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2794 4.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1039 4.3115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4926 3.5838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9605 1.1053 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3568 -0.2676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7347 0.4189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1402 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7439 -0.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9421 0.1900 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1310 -0.9540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3384 -1.1828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9329 1.2197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7163 -0.4964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3200 0.8765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1126 1.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3108 1.9062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1034 2.1350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3016 2.9358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7071 3.5078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0942 3.1646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1218 0.0756 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5181 -1.2972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1326 -1.5989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1599 -0.7743 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.8431 -0.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6143 0.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7897 0.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4049 -1.9875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5061 -3.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8057 -2.8594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2339 -2.9067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 19 3 1 0 0 0 0 28 4 1 0 0 0 0 41 5 1 0 0 0 0 46 6 1 0 0 0 0 57 7 1 0 0 0 0 70 8 1 0 0 0 0 77 9 1 0 0 0 0 87 10 1 0 0 0 0 93 11 1 0 0 0 0 1 12 2 0 0 0 0 13 1 1 6 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 16 18 2 0 0 0 0 26 2 1 1 0 0 0 26 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 21 25 1 0 0 0 0 26 19 1 0 0 0 0 19 27 2 0 0 0 0 39 3 1 6 0 0 0 39 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 30 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 33 38 1 0 0 0 0 39 28 1 0 0 0 0 28 40 2 0 0 0 0 44 4 1 1 0 0 0 44 42 1 0 0 0 0 42 43 1 0 0 0 0 44 41 1 0 0 0 0 41 45 2 0 0 0 0 55 5 1 6 0 0 0 55 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 53 54 2 0 0 0 0 48 54 1 0 0 0 0 55 46 1 0 0 0 0 46 56 2 0 0 0 0 68 6 1 6 0 0 0 68 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 59 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 65 66 1 0 0 0 0 66 67 2 0 0 0 0 62 67 1 0 0 0 0 68 57 1 0 0 0 0 57 69 2 0 0 0 0 74 75 1 0 0 0 0 75 71 1 0 0 0 0 75 72 1 0 0 0 0 72 73 1 0 0 0 0 73 7 1 6 0 0 0 73 70 1 0 0 0 0 70 76 2 0 0 0 0 85 8 1 1 0 0 0 85 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 82 84 2 0 0 0 0 85 77 1 0 0 0 0 77 86 2 0 0 0 0 92 87 2 0 0 0 0 88 87 1 1 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 90 91 1 0 0 0 0 91 9 1 0 0 0 0 88 9 1 0 0 0 0 10 94 1 0 0 0 0 94 93 1 0 0 0 0 93 95 2 0 0 0 0 M END " A potent synthetic long-acting agonist of GONADOTROPIN-RELEASING HORMONE with D-tryptophan substitution at residue 6. f 25 27 12 0 0 12 33 NA 31 18 InChI=1S/C64H82N18O13/c1-34(2)23-46(56(88)75-45(13-7-21-69-64(66)67)63(95)82-22-8-14-52(82)62(94)72-31-53(65)85)76-58(90)48(25-36-28-70-42-11-5-3-9-40(36)42)78-57(89)47(24-35-15-17-39(84)18-16-35)77-61(93)51(32-83)81-59(91)49(26-37-29-71-43-12-6-4-10-41(37)43)79-60(92)50(27-38-30-68-33-73-38)80-55(87)44-19-20-54(86)74-44/h3-6,9-12,15-18,28-30,33-34,44-52,70-71,83-84H,7-8,13-14,19-27,31-32H2,1-2H3,(H2,65,85)(H,68,73)(H,72,94)(H,74,86)(H,75,88)(H,76,90)(H,77,93)(H,78,89)(H,79,92)(H,80,87)(H,81,91)(H4,66,67,69)/t44-,45-,46-,47-,48+,49-,50-,51-,52-/m0/s1 CC(C)C[C@H](NC(=O)[C@@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O 62 2 VXKHXGOKWPXYNA-PGBVPBMZSA-N 3781 C66H126N2O19P2 1313.677 1044 12 -5.46 185955-34-4 293.63 4 eritoran " -INDIGO-08151712122D 89 90 0 0 0 0 0 0 0 0999 V2000 -2.4449 -3.6213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1589 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7309 -3.2101 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8730 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0148 -3.6213 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7309 -2.3856 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5870 -3.2101 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0148 -4.4458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3028 -3.2101 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8091 -1.7616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0148 -1.9723 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3010 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5870 -2.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7288 -4.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4112 -3.6213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3028 -2.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5231 -2.1748 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.0148 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0151 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3010 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4429 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7288 -5.6836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1253 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1098 -2.8889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2372 -1.7616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9344 -2.8889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7288 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7291 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1569 -4.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8393 -3.6213 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4429 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4431 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8709 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5533 -3.2101 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8393 -4.4458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1572 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5870 -4.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5533 -2.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2694 -3.6213 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5533 -4.8591 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.8712 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3010 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9814 -3.2101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2694 -4.4458 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5533 -5.6836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5873 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0151 -4.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9814 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9835 -4.8591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2674 -6.0949 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -6.7291 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6954 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6975 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8541 -6.8089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9814 -5.6836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6786 -6.8089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4431 -4.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4095 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4115 -4.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6975 -3.6213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1572 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1235 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1256 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8712 -4.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8355 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8396 -4.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1256 -3.6213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6957 -4.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5495 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5536 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4098 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2636 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2677 -4.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1238 -4.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9776 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9817 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8378 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6896 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6957 -4.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5519 -4.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4037 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4098 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2659 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1238 -4.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9800 -4.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8378 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5519 -4.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2659 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9800 -4.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 3 1 1 1 0 0 0 3 5 1 0 0 0 0 6 3 1 0 0 0 0 7 4 1 0 0 0 0 5 8 1 6 0 0 0 5 9 1 0 0 0 0 6 10 1 6 0 0 0 11 6 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 1 0 0 0 8 14 1 0 0 0 0 9 15 1 1 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 1 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 2 0 0 0 0 15 23 1 0 0 0 0 17 24 2 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0 21 29 1 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 29 33 1 0 0 0 0 30 23 1 6 0 0 0 30 34 1 0 0 0 0 30 35 1 0 0 0 0 32 36 1 0 0 0 0 33 37 1 0 0 0 0 34 38 1 1 0 0 0 34 39 1 0 0 0 0 40 35 1 0 0 0 0 36 41 1 0 0 0 0 37 42 1 0 0 0 0 39 43 1 6 0 0 0 39 44 1 0 0 0 0 44 40 1 0 0 0 0 40 45 1 6 0 0 0 41 46 1 0 0 0 0 42 47 1 0 0 0 0 43 48 1 0 0 0 0 44 49 1 1 0 0 0 45 50 1 0 0 0 0 47 51 1 0 0 0 0 48 52 1 0 0 0 0 49 53 1 0 0 0 0 50 54 2 0 0 0 0 50 55 1 0 0 0 0 50 56 1 0 0 0 0 51 57 1 0 0 0 0 52 58 1 0 0 0 0 53 59 1 0 0 0 0 53 60 2 0 0 0 0 57 61 1 0 0 0 0 58 62 1 0 0 0 0 59 63 1 0 0 0 0 61 64 1 0 0 0 0 62 65 1 0 0 0 0 63 66 1 0 0 0 0 63 67 2 0 0 0 0 64 68 2 0 0 0 0 65 69 1 0 0 0 0 66 70 1 0 0 0 0 68 71 1 0 0 0 0 69 72 1 0 0 0 0 70 73 1 0 0 0 0 71 74 1 0 0 0 0 72 75 1 0 0 0 0 73 76 1 0 0 0 0 74 77 1 0 0 0 0 75 78 1 0 0 0 0 76 79 1 0 0 0 0 77 80 1 0 0 0 0 78 81 1 0 0 0 0 79 82 1 0 0 0 0 80 83 1 0 0 0 0 82 84 1 0 0 0 0 83 85 1 0 0 0 0 84 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 88 89 1 0 0 0 0 M END " f 0 61 5 0 0 3 59 NA 21 7 InChI=1S/C66H126N2O19P2/c1-7-11-15-19-22-25-26-27-28-29-30-32-34-38-42-46-57(70)67-60-64(82-49-47-54(80-6)45-41-36-18-14-10-4)62(86-88(73,74)75)56(51-79-5)85-65(60)83-52-55-61(72)63(81-48-43-39-35-24-21-17-13-9-3)59(66(84-55)87-89(76,77)78)68-58(71)50-53(69)44-40-37-33-31-23-20-16-12-8-2/h25-26,54-56,59-66,72H,7-24,27-52H2,1-6H3,(H,67,70)(H,68,71)(H2,73,74,75)(H2,76,77,78)/b26-25-/t54-,55-,56-,59-,60-,61-,62-,63-,64-,65-,66+/m1/s1 CCCCCCCCCCCC(=O)CC(=O)N[C@H]1[C@H](OP(O)(O)=O)O[C@H](CO[C@@H]2O[C@H](COC)[C@@H](OP(O)(O)=O)[C@H](OCC[C@@H](CCCCCCC)OC)[C@H]2NC(=O)CCCCCCCCC\C=C/CCCCCC)[C@@H](O)[C@@H]1OCCCCCCCCCC 18 BPSMYQFMCXXNPC-PFJUCRORSA-N 3782 C66H83N17O13 1322.496 1868 -3.41 -4.9 76932-56-4 472.13 3 nafarelin 1 -relin " -INDIGO-08151712122D 96103 0 0 0 0 0 0 0 0999 V2000 0.4995 4.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6977 3.7282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4811 2.4697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6700 0.6392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4535 -0.6193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6424 -2.4498 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8314 -1.3057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8222 0.6392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0203 2.8129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8372 4.0681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9455 4.6332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0940 5.1011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2931 4.7579 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9441 4.2511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6273 4.7137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3985 5.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5739 5.5336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9052 6.1573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6885 2.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0848 4.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8774 3.8426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5284 4.3494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2116 3.8868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9827 3.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1582 3.0669 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4903 3.4994 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0940 2.1265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4719 1.4401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0848 1.0968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2829 0.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0473 -0.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9883 -0.8373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1874 -1.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7515 -0.3351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9270 -0.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5384 -1.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9743 -1.7905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7988 -1.7632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6793 1.6689 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0664 2.0121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6608 -0.3905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0572 0.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8498 0.7536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4627 0.4104 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0664 -0.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4443 -1.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0572 -1.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2553 -2.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0479 -3.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2461 -3.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6516 -4.3947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8498 -5.1955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8590 -4.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6608 -3.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6516 -1.4201 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0387 -1.0769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0295 -2.1066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6332 -3.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4351 -2.6786 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8222 -2.3354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4259 -3.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6240 -4.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4166 -4.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0111 -4.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8130 -3.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0203 -3.1362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6148 -5.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4074 -5.7676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0019 -5.1955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8038 -4.3947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2277 0.0672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6056 -0.6193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2185 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4259 -0.7337 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6148 0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8130 -0.3905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4351 0.2960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2185 2.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8314 1.6689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6332 2.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8406 2.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6424 3.4994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8498 3.7282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2553 3.1562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6516 4.5290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6240 1.4401 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0111 1.7833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3746 3.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5518 3.4440 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1158 4.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3150 3.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2560 3.1234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7350 2.6428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1226 4.6922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6601 4.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7623 5.4344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 19 3 1 0 0 0 0 28 4 1 0 0 0 0 41 5 1 0 0 0 0 46 6 1 0 0 0 0 57 7 1 0 0 0 0 71 8 1 0 0 0 0 78 9 1 0 0 0 0 88 10 1 0 0 0 0 94 11 1 0 0 0 0 1 12 2 0 0 0 0 13 1 1 6 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 16 18 2 0 0 0 0 26 2 1 1 0 0 0 26 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 21 25 1 0 0 0 0 26 19 1 0 0 0 0 19 27 2 0 0 0 0 39 3 1 6 0 0 0 39 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 30 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 33 38 1 0 0 0 0 39 28 1 0 0 0 0 28 40 2 0 0 0 0 44 4 1 1 0 0 0 44 42 1 0 0 0 0 42 43 1 0 0 0 0 44 41 1 0 0 0 0 41 45 2 0 0 0 0 55 5 1 6 0 0 0 55 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 53 54 2 0 0 0 0 48 54 1 0 0 0 0 55 46 1 0 0 0 0 46 56 2 0 0 0 0 58 59 1 0 0 0 0 59 6 1 1 0 0 0 59 57 1 0 0 0 0 57 60 2 0 0 0 0 58 61 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 61 62 2 0 0 0 0 61 66 1 0 0 0 0 67 68 2 0 0 0 0 68 69 1 0 0 0 0 69 70 2 0 0 0 0 63 67 1 0 0 0 0 64 70 1 0 0 0 0 75 76 1 0 0 0 0 76 72 1 0 0 0 0 76 73 1 0 0 0 0 73 74 1 0 0 0 0 74 7 1 6 0 0 0 74 71 1 0 0 0 0 71 77 2 0 0 0 0 86 8 1 1 0 0 0 86 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 83 85 2 0 0 0 0 86 78 1 0 0 0 0 78 87 2 0 0 0 0 93 88 2 0 0 0 0 89 88 1 1 0 0 0 89 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 9 1 0 0 0 0 89 9 1 0 0 0 0 10 95 1 0 0 0 0 95 94 1 0 0 0 0 94 96 2 0 0 0 0 M END " A potent synthetic agonist of GONADOTROPIN-RELEASING HORMONE with 3-(2-naphthyl)-D-alanine substitution at residue 6. Nafarelin has been used in the treatments of central PRECOCIOUS PUBERTY and ENDOMETRIOSIS. f 27 27 12 0 0 12 33 NA 30 17 InChI=1S/C66H83N17O13/c1-36(2)25-48(58(89)76-47(13-7-23-71-66(68)69)65(96)83-24-8-14-54(83)64(95)73-33-55(67)86)77-60(91)50(28-38-15-18-39-9-3-4-10-40(39)26-38)78-59(90)49(27-37-16-19-43(85)20-17-37)79-63(94)53(34-84)82-61(92)51(29-41-31-72-45-12-6-5-11-44(41)45)80-62(93)52(30-42-32-70-35-74-42)81-57(88)46-21-22-56(87)75-46/h3-6,9-12,15-20,26,31-32,35-36,46-54,72,84-85H,7-8,13-14,21-25,27-30,33-34H2,1-2H3,(H2,67,86)(H,70,74)(H,73,95)(H,75,87)(H,76,89)(H,77,91)(H,78,90)(H,79,94)(H,80,93)(H,81,88)(H,82,92)(H4,68,69,71)/t46-,47-,48-,49-,50+,51-,52-,53-,54-/m0/s1 CC(C)C[C@H](NC(=O)[C@@H](CC1=CC2=C(C=CC=C2)C=C1)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O 63 1 RWHUEXWOYVBUCI-ITQXDASVSA-N 3788 C72H95ClN14O14 1416.09 35 0.47 -5.58 183552-38-7 424.98 3 abarelix -relix " -INDIGO-08151712122D 101106 0 0 0 0 0 0 0 0999 V2000 0.1039 -3.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3837 -0.9396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9506 -1.4565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5808 -0.0672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1478 -0.5842 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3303 -0.5519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3449 0.2882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5274 0.3205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5420 1.1605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7732 2.2591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.7882 2.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7641 3.9303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5117 -3.6536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8874 -3.3628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5516 -1.7473 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0640 -2.2966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3351 -2.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5029 -2.8135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7341 -1.7150 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9020 -2.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6854 -2.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3010 -2.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0845 -2.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2524 -3.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6368 -3.8474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8533 -3.5890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3497 -1.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1818 -0.3580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7487 -0.8750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1331 -1.4242 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5322 -1.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7001 -1.9412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9458 -0.0026 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7780 0.8051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3935 1.3544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2257 2.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8412 2.7114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6247 2.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2403 3.0022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7926 1.6452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1770 1.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7293 -0.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8972 -1.0688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1284 0.0297 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.2962 -0.7780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0797 -1.0365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6953 -0.4872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2476 -1.8442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7439 0.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5760 1.3867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4561 3.3550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.6360 3.4450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.9440 4.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6118 4.7755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9993 -0.3903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7828 -0.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3983 -0.0995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2304 0.7082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4470 0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8314 0.4174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2791 1.7744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8947 2.3237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6781 2.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8460 1.2575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0358 -3.5567 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1964 0.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0285 1.2898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6441 1.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4276 1.5806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5955 0.7728 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9799 0.2236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4982 -1.3596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1795 -2.2966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7951 -1.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3474 -3.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5468 -0.2934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0991 -1.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4835 -2.1997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9312 -0.8427 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3789 0.5143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9264 0.6113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3741 1.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9751 1.6775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1430 0.8697 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.4228 3.0345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5907 2.2267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0943 -0.1965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9411 1.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3961 -2.0381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.2768 -0.1642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4934 0.0943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3255 0.9021 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.4447 -0.9719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2282 -1.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7245 1.1928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1480 2.7797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3280 2.8697 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.9187 3.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1110 3.4181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0210 2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4802 2.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 17 3 1 0 0 0 0 27 30 1 0 0 0 0 31 5 1 0 0 0 0 76 6 1 0 0 0 0 42 7 1 0 0 0 0 49 8 1 0 0 0 0 81 9 1 0 0 0 0 88 10 1 0 0 0 0 96 52 1 0 0 0 0 53 12 1 0 0 0 0 1 13 2 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 6 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 19 3 1 1 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 19 27 1 0 0 0 0 27 28 2 0 0 0 0 4 29 1 0 0 0 0 29 30 1 6 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 33 6 1 1 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 2 0 0 0 0 35 41 1 0 0 0 0 33 42 1 0 0 0 0 42 43 2 0 0 0 0 44 7 1 1 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 2 0 0 0 0 44 49 1 0 0 0 0 49 50 2 0 0 0 0 11 51 1 0 0 0 0 51 52 1 1 0 0 0 51 53 1 0 0 0 0 53 54 2 0 0 0 0 2 55 1 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 55 56 2 0 0 0 0 55 60 1 0 0 0 0 61 62 2 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 58 64 1 0 0 0 0 59 61 1 0 0 0 0 24 65 1 0 0 0 0 4 66 1 0 0 0 0 67 68 2 0 0 0 0 68 69 1 0 0 0 0 69 70 2 0 0 0 0 70 71 1 0 0 0 0 66 67 1 0 0 0 0 66 71 2 0 0 0 0 6 72 1 0 0 0 0 89 73 1 0 0 0 0 73 74 1 0 0 0 0 73 75 1 0 0 0 0 79 5 1 6 0 0 0 79 77 1 0 0 0 0 77 78 1 0 0 0 0 79 76 1 0 0 0 0 76 80 2 0 0 0 0 85 86 1 0 0 0 0 86 82 1 0 0 0 0 86 83 1 0 0 0 0 83 84 1 0 0 0 0 84 8 1 1 0 0 0 84 81 1 0 0 0 0 81 87 2 0 0 0 0 89 94 1 0 0 0 0 94 93 1 0 0 0 0 93 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 9 1 6 0 0 0 92 88 1 0 0 0 0 88 95 2 0 0 0 0 101 96 2 0 0 0 0 97 96 1 1 0 0 0 97 98 1 0 0 0 0 98 99 1 0 0 0 0 99100 1 0 0 0 0 100 10 1 0 0 0 0 97 10 1 0 0 0 0 M END " f 27 33 12 0 1 12 38 NA 28 13 InChI=1S/C72H95ClN14O14/c1-41(2)32-54(64(93)80-53(17-10-11-30-77-42(3)4)72(101)87-31-13-18-60(87)69(98)78-43(5)63(75)92)81-68(97)58(38-62(74)91)84-70(99)61(37-46-22-27-52(90)28-23-46)86(7)71(100)59(40-88)85-67(96)57(36-48-14-12-29-76-39-48)83-66(95)56(34-45-20-25-51(73)26-21-45)82-65(94)55(79-44(6)89)35-47-19-24-49-15-8-9-16-50(49)33-47/h8-9,12,14-16,19-29,33,39,41-43,53-61,77,88,90H,10-11,13,17-18,30-32,34-38,40H2,1-7H3,(H2,74,91)(H2,75,92)(H,78,98)(H,79,89)(H,80,93)(H,81,97)(H,82,94)(H,83,95)(H,84,99)(H,85,96)/t43-,53+,54+,55-,56-,57-,58-,59+,60+,61+/m1/s1 CC(C)C[C@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](CC1=CN=CC=C1)NC(=O)[C@@H](CC1=CC=C(Cl)C=C1)NC(=O)[C@@H](CC1=CC=C2C=CC=CC2=C1)NC(C)=O)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O 55 AIWRTTMUVOZGPW-HSPKUQOVSA-N 3790 C70H92ClN17O14 1431.06 583 -3.09 -5.31 120287-85-6 495.67 3 cetrorelix 1 -relix " -INDIGO-08151712122D 102107 0 0 0 0 0 0 0 0999 V2000 -1.9315 -2.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7426 -1.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8427 -1.7733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4188 -0.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0040 -0.7437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1838 -0.6293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1562 -0.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1285 2.1165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3267 1.3157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.4024 3.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0755 4.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4763 5.2823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5260 -3.0318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1297 -1.6589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5444 -2.1166 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1389 -2.6886 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2482 -2.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4464 -3.1462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6353 -2.0021 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8335 -2.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6261 -3.0318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2206 -2.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0133 -2.6886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2114 -3.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6169 -4.0615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8243 -3.8327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2298 -1.4301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0317 -0.6293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6169 -1.0869 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0225 -1.6589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4096 -1.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6077 -2.1166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7967 -0.9725 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9948 -1.7733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4004 -2.3454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3912 -0.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1930 0.4004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7783 -0.0572 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5801 0.7436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1746 1.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9764 2.1165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5709 2.6885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3635 2.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9580 3.0318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5617 1.6589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9672 1.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5709 -0.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7691 -1.0869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9580 0.0572 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1654 0.2860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5525 0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3543 1.4301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3359 2.3453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1378 3.1462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7414 1.7733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9396 0.9724 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.3451 0.4004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7322 0.7436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9304 -0.0572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1193 1.0868 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.3175 0.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7230 -0.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9212 -1.0869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3267 -1.6589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5249 -2.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3175 -2.6886 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9304 -3.0318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.7138 1.6589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5157 2.4597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1301 2.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1575 1.9368 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8406 1.4743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6118 0.6816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7872 0.6543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5065 1.4301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.8032 4.0219 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8306 3.1973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.5037 4.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2314 4.0692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1481 -0.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6446 -0.9725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2390 -0.4004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0409 0.4004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2483 0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3462 0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0501 1.4301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6445 2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4372 1.7733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6354 0.9725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0083 -3.7030 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0133 0.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4004 0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 1.4301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4096 1.6589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8151 1.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5728 -1.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7863 -2.1239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2030 -2.7073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4165 -3.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8331 -4.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2134 -3.7177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 17 3 1 0 0 0 0 27 30 1 0 0 0 0 31 5 1 0 0 0 0 36 6 1 0 0 0 0 47 50 1 0 0 0 0 51 57 1 0 0 0 0 58 9 1 0 0 0 0 68 75 1 0 0 0 0 70 77 1 0 0 0 0 78 12 1 0 0 0 0 1 13 2 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 6 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 19 3 1 1 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 19 27 1 0 0 0 0 27 28 2 0 0 0 0 4 29 1 0 0 0 0 29 30 1 6 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 33 5 1 6 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 33 36 1 0 0 0 0 36 37 2 0 0 0 0 38 6 1 1 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 2 0 0 0 0 40 46 1 0 0 0 0 38 47 1 0 0 0 0 47 48 2 0 0 0 0 7 49 1 0 0 0 0 49 50 1 1 0 0 0 49 51 1 0 0 0 0 51 52 2 0 0 0 0 8 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 1 0 0 0 56 58 1 0 0 0 0 58 59 2 0 0 0 0 60 9 1 6 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 65 67 2 0 0 0 0 60 68 1 0 0 0 0 68 69 2 0 0 0 0 10 70 2 0 0 0 0 71 70 1 6 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 71 75 1 0 0 0 0 11 76 1 0 0 0 0 76 77 1 6 0 0 0 76 78 1 0 0 0 0 78 79 2 0 0 0 0 2 80 1 0 0 0 0 81 82 1 0 0 0 0 82 83 2 0 0 0 0 83 84 1 0 0 0 0 84 85 2 0 0 0 0 80 81 2 0 0 0 0 80 85 1 0 0 0 0 86 87 2 0 0 0 0 87 88 1 0 0 0 0 88 89 2 0 0 0 0 83 89 1 0 0 0 0 84 86 1 0 0 0 0 24 90 1 0 0 0 0 4 91 1 0 0 0 0 92 93 2 0 0 0 0 93 94 1 0 0 0 0 94 95 2 0 0 0 0 95 96 1 0 0 0 0 91 92 1 0 0 0 0 91 96 2 0 0 0 0 7 97 1 0 0 0 0 97 98 1 0 0 0 0 98 99 1 0 0 0 0 99100 1 0 0 0 0 100101 2 0 0 0 0 100102 1 0 0 0 0 M END " LHRH antagonist f 27 30 13 0 1 13 38 NA 31 17 InChI=1S/C70H92ClN17O14/c1-39(2)31-52(61(94)82-51(15-9-28-77-69(73)74)68(101)88-30-10-16-58(88)67(100)79-40(3)59(72)92)83-60(93)50(14-8-29-78-70(75)102)81-63(96)54(34-43-20-25-49(91)26-21-43)86-66(99)57(38-89)87-65(98)56(36-45-11-7-27-76-37-45)85-64(97)55(33-42-18-23-48(71)24-19-42)84-62(95)53(80-41(4)90)35-44-17-22-46-12-5-6-13-47(46)32-44/h5-7,11-13,17-27,32,37,39-40,50-58,89,91H,8-10,14-16,28-31,33-36,38H2,1-4H3,(H2,72,92)(H,79,100)(H,80,90)(H,81,96)(H,82,94)(H,83,93)(H,84,95)(H,85,97)(H,86,99)(H,87,98)(H4,73,74,77)(H3,75,78,102)/t40-,50-,51+,52+,53-,54+,55-,56-,57+,58+/m1/s1 CC(C)C[C@H](NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@@H](CC1=CN=CC=C1)NC(=O)[C@@H](CC1=CC=C(Cl)C=C1)NC(=O)[C@@H](CC1=CC=C2C=CC=CC2=C1)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O 58 1 SBNPWPIBESPSIF-MHWMIDJBSA-N 3791 C66H75Cl2N9O24 1449.27 2807 -2.23 -3.81 1404-90-6 530.49 3 vancomycin 94 -mycin " -INDIGO-08151712122D 106115 0 0 0 0 0 0 0 0999 V2000 -2.6761 -4.2555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5979 -4.8775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3901 -4.6688 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5979 -5.7082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8859 -4.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1041 -4.2555 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3901 -5.4913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8859 -6.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3099 -6.1235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1739 -4.8775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8859 -3.6315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1041 -3.2633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8182 -4.6688 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1041 -5.9046 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1739 -5.7082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3099 -6.9541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1739 -3.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8182 -2.8500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5322 -4.2555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8182 -5.4913 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1041 -6.7291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5381 -6.1235 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0218 -7.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5979 -7.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1739 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5381 -3.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5302 -3.2633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8182 -2.0255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5322 -5.9046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8182 -7.1403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5381 -6.9541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2521 -5.7082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7359 -6.9582 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.0218 -8.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5979 -8.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8879 -1.9723 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5381 -1.9702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2521 -3.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2462 -2.8500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5302 -1.6142 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2521 -7.3674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1739 -7.3694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2521 -4.8775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3099 -8.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2521 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9603 -3.2633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2462 -3.6745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2462 -2.0255 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5302 -0.7897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1739 -8.2021 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9661 -5.2908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9641 -4.4622 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3099 -9.4481 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9641 -1.9702 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9603 -1.6142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5381 -8.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8859 -8.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6843 -4.8632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9641 -3.6315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0239 -9.8614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5979 -9.8635 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9641 -1.1457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6761 -2.3856 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5381 -9.4481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2521 -8.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2521 -7.9832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8859 -9.4481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6843 -5.6877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6761 -3.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5979 -10.6941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3901 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2521 -9.8635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9641 -8.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3983 -6.0989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9702 -6.0989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3901 -3.6274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3119 -11.1074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8859 -11.1094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1041 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2521 -10.6941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9641 -9.4481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1739 -10.6941 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8182 -1.9723 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1041 -3.2101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5381 -11.1094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9641 -11.1094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6781 -9.8614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1841 -9.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5322 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8182 -1.1478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5381 -11.9421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6781 -10.6982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9641 -11.9421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8982 -8.9448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5299 -8.9448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2462 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1041 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2521 -12.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9603 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2462 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2521 -13.1820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5381 -5.2990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5401 -7.7889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5979 -9.0390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8182 -3.6745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8491 -10.2215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 1 1 6 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 1 0 0 0 13 6 1 0 0 0 0 14 7 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 15 2 0 0 0 0 11 17 1 0 0 0 0 18 12 1 1 0 0 0 13 19 1 6 0 0 0 20 13 1 0 0 0 0 20 14 1 0 0 0 0 14 21 1 6 0 0 0 22 15 1 0 0 0 0 16 23 1 0 0 0 0 16 24 2 0 0 0 0 17 25 1 0 0 0 0 17 26 2 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 18105 1 6 0 0 0 20 29 1 1 0 0 0 21 30 1 0 0 0 0 22 31 1 0 0 0 0 22 32 1 0 0 0 0 22102 1 6 0 0 0 23 33 1 0 0 0 0 23 34 2 0 0 0 0 24 35 1 0 0 0 0 25 36 1 0 0 0 0 25 37 2 0 0 0 0 26 38 1 0 0 0 0 39 27 1 0 0 0 0 40 28 1 0 0 0 0 31 41 2 0 0 0 0 31 42 1 0 0 0 0 32 43 1 0 0 0 0 34 44 1 0 0 0 0 35 44 2 0 0 0 0 37 45 1 0 0 0 0 38 45 2 0 0 0 0 39 46 1 1 0 0 0 39 47 1 6 0 0 0 48 39 1 0 0 0 0 48 40 1 0 0 0 0 40 49 1 6 0 0 0 50 42 1 0 0 0 0 43 51 2 0 0 0 0 52 43 1 0 0 0 0 53 44 1 0 0 0 0 54 45 1 0 0 0 0 48 55 1 6 0 0 0 50 56 1 0 0 0 0 50 57 1 0 0 0 0 50103 1 1 0 0 0 52 58 1 1 0 0 0 52 59 1 0 0 0 0 53 60 1 6 0 0 0 61 53 1 0 0 0 0 54 62 1 1 0 0 0 63 54 1 0 0 0 0 56 64 2 0 0 0 0 56 65 1 0 0 0 0 57 66 2 0 0 0 0 57 67 1 0 0 0 0 58 68 1 0 0 0 0 59 69 1 0 0 0 0 61 67 1 0 0 0 0 61 70 1 0 0 0 0 61104 1 1 0 0 0 63 69 1 0 0 0 0 63 71 1 1 0 0 0 64 72 1 0 0 0 0 65 73 2 0 0 0 0 68 74 1 0 0 0 0 68 75 2 0 0 0 0 69 76 2 0 0 0 0 70 77 2 0 0 0 0 70 78 1 0 0 0 0 71 79 1 0 0 0 0 72 80 1 0 0 0 0 72 81 2 0 0 0 0 73 81 1 0 0 0 0 82 78 1 0 0 0 0 83 79 1 0 0 0 0 79 84 2 0 0 0 0 80 85 2 0 0 0 0 80 86 1 0 0 0 0 81 87 1 0 0 0 0 82 85 1 0 0 0 0 82 88 1 6 0 0 0 82106 1 1 0 0 0 83 89 1 0 0 0 0 83 90 1 6 0 0 0 85 91 1 0 0 0 0 86 92 1 0 0 0 0 86 93 2 0 0 0 0 88 94 1 0 0 0 0 88 95 2 0 0 0 0 89 96 1 0 0 0 0 90 97 1 0 0 0 0 91 98 2 0 0 0 0 93 98 1 0 0 0 0 96 99 1 0 0 0 0 96100 1 0 0 0 0 98101 1 0 0 0 0 M END " Antibacterial obtained from Streptomyces orientalis. It is a glycopeptide related to RISTOCETIN that inhibits bacterial cell wall assembly and is toxic to kidneys and the inner ear. f 30 28 8 0 2 8 13 NA 33 19 InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53+,54-,56+,57+,65-,66-/m0/s1 CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)C2=CC=C(OC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4C[C@](C)(N)[C@H](O)[C@H](C)O4)C4=CC(=C3)[C@@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H]1C3=CC(=C(O)C=C3)C3=C(C=C(O)C=C3O)[C@H](NC(=O)[C@@H](NC1=O)[C@H](O)C1=CC=C(O4)C(Cl)=C1)C(O)=O)C(Cl)=C2 67 53 MYPYJXKWCTUITO-LYRMYLQWSA-N 3792 C61H88N18O21S2 1473.6 2965 -6.26 -4.61 68247-85-8 639.1 3 peplomycin -mycin " -INDIGO-08151712122D 105111 0 0 0 0 0 0 0 0999 V2000 -6.0453 -6.8847 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0453 -4.9358 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3308 -7.2962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7598 -7.2962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7598 -4.5243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3308 -4.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6164 -6.8847 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0259 -8.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4128 -6.7905 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4742 -4.9358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3308 -3.6993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6164 -4.9358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9019 -7.2962 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6164 -6.0597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8571 -8.0679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0966 -7.2962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4742 -5.7608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1887 -4.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6184 -3.2878 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9019 -8.7947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1854 -6.8847 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9019 -5.6461 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.1887 -3.6993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.9012 -4.9358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6184 -2.4095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9040 -3.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1875 -9.2062 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4709 -7.2962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1854 -6.0597 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9019 -4.8211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9012 -3.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9012 -5.7608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6177 -4.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9040 -1.9981 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3329 -1.9981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 -8.7947 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1875 -10.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4709 -5.6461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1875 -4.4096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9012 -2.4607 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.6177 -3.6993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.3321 -4.9358 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1895 -2.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9040 -1.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 -7.9697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7585 -9.2062 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4750 -10.4447 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.6156 -2.0492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1887 -2.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 -1.9981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1895 -3.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0441 -8.7947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7585 -10.0312 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4750 -11.2698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3383 -2.4505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4804 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7626 -2.4095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3296 -9.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0441 -10.4447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7606 -11.6812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0507 -2.0369 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7680 -2.0615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4804 -3.3001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0400 -2.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7626 -3.2346 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3849 -8.7947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3296 -10.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7733 -2.4382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0507 -1.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3255 -2.4218 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0400 -1.1853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0482 -3.6481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4771 -3.6481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.4878 -2.0247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.7733 -3.2632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3869 -2.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1014 -2.4218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8158 -2.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4689 -2.5139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0820 -1.2385 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1527 -2.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9152 -1.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9777 -2.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6594 -1.5047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2151 -2.7821 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3145 -2.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0463 -2.7821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0269 -1.5968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7496 -1.9981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0269 -0.7718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4640 -1.5845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1846 -1.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8991 -1.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6197 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3342 -1.5620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3342 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0568 -1.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0568 -2.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7713 -1.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7713 -3.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4858 -1.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4858 -2.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7598 -5.3493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4771 -2.8231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1875 -8.3812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 1 0 0 0 1 4 1 0 0 0 0 2 5 1 6 0 0 0 2 6 1 0 0 0 0 2103 1 1 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 7 3 1 6 0 0 0 13 7 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 2 0 0 0 0 10 17 2 0 0 0 0 10 18 1 0 0 0 0 19 11 1 0 0 0 0 13 20 1 6 0 0 0 21 13 1 0 0 0 0 22 14 1 0 0 0 0 15 16 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 25 19 1 0 0 0 0 19 26 1 1 0 0 0 27 20 1 6 0 0 0 21 28 1 6 0 0 0 29 21 1 0 0 0 0 29 22 1 0 0 0 0 22 30 1 1 0 0 0 23 31 1 0 0 0 0 24 32 1 0 0 0 0 24 33 2 0 0 0 0 25 34 1 0 0 0 0 25 35 1 1 0 0 0 27 36 1 0 0 0 0 27 37 1 0 0 0 0 27105 1 1 0 0 0 29 38 1 1 0 0 0 30 39 1 0 0 0 0 31 41 2 0 0 0 0 33 41 1 0 0 0 0 33 42 1 0 0 0 0 34 43 1 0 0 0 0 34 44 1 6 0 0 0 36 45 1 1 0 0 0 36 46 1 0 0 0 0 47 37 1 0 0 0 0 40 31 1 0 0 0 0 40 48 1 1 0 0 0 40 49 1 0 0 0 0 43 50 1 0 0 0 0 43 51 2 0 0 0 0 46 52 1 1 0 0 0 46 53 1 0 0 0 0 53 47 1 0 0 0 0 47 54 1 1 0 0 0 48 55 1 0 0 0 0 49 56 1 0 0 0 0 57 50 1 6 0 0 0 52 58 1 0 0 0 0 53 59 1 6 0 0 0 54 60 1 0 0 0 0 61 55 1 0 0 0 0 56 62 1 0 0 0 0 56 63 2 0 0 0 0 57 64 1 0 0 0 0 57 65 1 0 0 0 0 57104 1 1 0 0 0 58 66 1 0 0 0 0 58 67 2 0 0 0 0 61 68 1 0 0 0 0 61 69 1 1 0 0 0 64 70 1 0 0 0 0 64 71 2 0 0 0 0 65 72 1 0 0 0 0 65 73 1 1 0 0 0 68 74 1 0 0 0 0 68 75 2 0 0 0 0 70 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 2 0 0 0 0 78 80 1 0 0 0 0 79 81 1 0 0 0 0 80 82 1 0 0 0 0 81 82 2 0 0 0 0 81 83 1 0 0 0 0 83 84 2 0 0 0 0 83 85 1 0 0 0 0 84 86 1 0 0 0 0 85 87 1 0 0 0 0 86 87 2 0 0 0 0 86 88 1 0 0 0 0 88 89 1 0 0 0 0 88 90 2 0 0 0 0 89 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 95 94 1 0 0 0 0 95 96 1 1 0 0 0 95 97 1 0 0 0 0 97 98 2 0 0 0 0 97 99 1 0 0 0 0 98100 1 0 0 0 0 99101 2 0 0 0 0 100102 2 0 0 0 0 101102 1 0 0 0 0 M END " An antineoplastic agent derived from BLEOMYCIN. f 19 34 8 0 0 8 38 NA 39 21 InChI=1S/C61H88N18O21S2/c1-24-39(76-52(79-50(24)64)31(16-37(63)83)71-17-30(62)51(65)89)56(93)78-41(47(32-18-67-23-72-32)98-60-49(45(87)43(85)35(19-80)97-60)99-59-46(88)48(100-61(66)95)44(86)36(20-81)96-59)57(94)73-27(4)42(84)25(2)53(90)77-40(28(5)82)55(92)70-15-12-38-74-34(22-101-38)58-75-33(21-102-58)54(91)69-14-9-13-68-26(3)29-10-7-6-8-11-29/h6-8,10-11,18,21-23,25-28,30-31,35-36,40-49,59-60,68,71,80-82,84-88H,9,12-17,19-20,62H2,1-5H3,(H2,63,83)(H2,65,89)(H2,66,95)(H,67,72)(H,69,91)(H,70,92)(H,73,94)(H,77,90)(H,78,93)(H2,64,76,79)/t25-,26-,27+,28+,30-,31-,35-,36+,40-,41-,42-,43+,44+,45-,46-,47-,48-,49-,59+,60-/m0/s1 C[C@@H](O)[C@H](NC(=O)[C@@H](C)[C@H](O)[C@@H](C)NC(=O)[C@@H](NC(=O)C1=NC(=NC(N)=C1C)[C@H](CC(N)=O)NC[C@H](N)C(N)=O)[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)C1=CNC=N1)C(=O)NCCC1=NC(=CS1)C1=NC(=CS1)C(=O)NCCCN[C@@H](C)C1=CC=CC=C1 49 QIMGFXOHTOXMQP-GFAGFCTOSA-N 3793 C31H53N3O49S8 1508.22 1236 -10.960000038147 -2.28 104993-28-4 805.48 3 fondaparinux 34 -parinux " -INDIGO-08151712122D 95 99 0 0 0 0 0 0 0 0999 V2000 -1.4310 -2.6879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -3.1014 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1454 -3.1014 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7165 -3.9264 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -2.6879 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1454 -3.9264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8598 -2.6879 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4228 -4.3502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.3379 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -1.6950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -3.1014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8598 -4.3379 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8598 -1.8629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -3.1014 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4228 -6.0165 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.1629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -3.9264 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7165 -1.2815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8598 -5.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -3.9264 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2887 -2.6879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8363 -6.7310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2478 -6.0165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7022 -6.4157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7063 -5.5887 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4268 -4.3379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6950 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -5.5764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -5.5764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2887 -4.3379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1055 -6.3093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2805 -6.2949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4207 -5.1752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -3.9264 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8424 -2.4095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0174 -2.4095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0032 -3.9264 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8578 -4.3379 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1413 -3.1014 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7176 -4.3379 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0032 -3.1014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -5.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -3.9264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4268 -2.6879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.6879 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7176 -5.1629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4321 -3.9264 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7176 -2.6879 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1434 -5.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -5.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -3.1014 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8578 -1.8629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4321 -5.5764 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.1486 -4.3379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4321 -3.1014 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7176 -1.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2847 -2.6879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.4514 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.8436 -6.2908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0186 -6.2908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1465 -5.1629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1486 -2.6879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4321 -1.1136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -3.1014 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7298 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5548 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.8629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1465 -1.5272 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7156 -2.6879 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0012 -3.9264 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.5580 -2.2416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7330 -2.2416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8610 -1.1136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7156 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4300 -3.1014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2847 -4.3379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7156 -4.3379 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4300 -1.4514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4300 -3.9264 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7156 -5.1629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1363 -1.8752 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1445 -4.3379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -5.5764 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.5376 -2.5978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7126 -2.5835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8508 -1.4637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8589 -3.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5897 -6.2908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4147 -6.2908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -5.1629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -3.5129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0032 -4.7514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -4.7514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -2.2764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 6 0 0 0 2 1 1 6 0 0 0 4 2 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 7 3 1 0 0 0 0 3 92 1 1 0 0 0 4 8 1 1 0 0 0 9 4 1 0 0 0 0 5 10 1 1 0 0 0 5 11 1 0 0 0 0 12 6 1 0 0 0 0 7 13 1 1 0 0 0 14 7 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 6 0 0 0 17 9 1 0 0 0 0 10 18 1 0 0 0 0 17 11 1 0 0 0 0 12 19 1 6 0 0 0 20 12 1 0 0 0 0 20 14 1 0 0 0 0 14 21 1 6 0 0 0 15 22 2 0 0 0 0 15 23 2 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 17 26 1 6 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0 19 29 2 0 0 0 0 20 30 1 1 0 0 0 25 31 2 0 0 0 0 25 32 2 0 0 0 0 25 33 1 0 0 0 0 34 26 1 1 0 0 0 27 35 2 0 0 0 0 27 36 2 0 0 0 0 27 37 1 0 0 0 0 38 30 1 6 0 0 0 34 39 1 0 0 0 0 40 34 1 0 0 0 0 34 94 1 6 0 0 0 41 38 1 0 0 0 0 38 42 1 0 0 0 0 38 93 1 1 0 0 0 39 43 1 1 0 0 0 39 44 1 0 0 0 0 40 45 1 6 0 0 0 46 40 1 0 0 0 0 41 47 1 6 0 0 0 48 41 1 0 0 0 0 49 42 1 0 0 0 0 43 50 1 0 0 0 0 43 51 2 0 0 0 0 52 44 1 0 0 0 0 52 46 1 0 0 0 0 46 53 1 1 0 0 0 47 54 1 0 0 0 0 48 55 1 1 0 0 0 56 48 1 0 0 0 0 56 49 1 0 0 0 0 49 57 1 1 0 0 0 52 58 1 6 0 0 0 53 59 1 0 0 0 0 54 60 2 0 0 0 0 54 61 2 0 0 0 0 54 62 1 0 0 0 0 56 63 1 6 0 0 0 57 64 1 0 0 0 0 65 58 1 6 0 0 0 59 66 2 0 0 0 0 59 67 2 0 0 0 0 59 68 1 0 0 0 0 64 69 1 0 0 0 0 65 70 1 0 0 0 0 71 65 1 0 0 0 0 65 95 1 1 0 0 0 69 72 2 0 0 0 0 69 73 2 0 0 0 0 69 74 1 0 0 0 0 70 75 1 1 0 0 0 70 76 1 0 0 0 0 71 77 1 1 0 0 0 78 71 1 0 0 0 0 75 79 1 0 0 0 0 80 76 1 0 0 0 0 80 78 1 0 0 0 0 78 81 1 6 0 0 0 79 82 1 0 0 0 0 80 83 1 6 0 0 0 81 84 1 0 0 0 0 82 85 2 0 0 0 0 82 86 2 0 0 0 0 82 87 1 0 0 0 0 83 88 1 0 0 0 0 84 89 2 0 0 0 0 84 90 2 0 0 0 0 84 91 1 0 0 0 0 M END " Synthetic pentasaccharide that mediates the interaction of HEPARIN with ANTITHROMBINS and inhibits FACTOR Xa; it is used for prevention of VENOUS THROMBOEMBOLISM after surgery. f 0 29 2 0 0 2 27 NA 52 19 InChI=1S/C31H53N3O49S8/c1-69-27-9(33-85(48,49)50)13(37)17(6(74-27)3-71-88(57,58)59)76-31-22(83-91(66,67)68)16(40)21(24(81-31)26(43)44)79-29-10(34-86(51,52)53)19(82-90(63,64)65)18(7(75-29)4-72-89(60,61)62)77-30-15(39)14(38)20(23(80-30)25(41)42)78-28-8(32-84(45,46)47)12(36)11(35)5(73-28)2-70-87(54,55)56/h5-24,27-40H,2-4H2,1H3,(H,41,42)(H,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18-,19-,20+,21+,22-,23+,24-,27+,28-,29-,30-,31-/m1/s1 CO[C@H]1O[C@H](COS(O)(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](COS(O)(=O)=O)[C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@H]5O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]5NS(O)(=O)=O)[C@H](O)[C@H]4O)C(O)=O)[C@H](OS(O)(=O)=O)[C@H]3NS(O)(=O)=O)[C@H](O)[C@H]2OS(O)(=O)=O)C(O)=O)[C@H](O)[C@H]1NS(O)(=O)=O 46 9 KANJSNBRCNMZMV-ABRZTLGGSA-N 3794 C42H70O35 1134.987 2971 -17.4599990844727 -0.1 7585-39-9 554.05 3 betadex " -INDIGO-08151712122D 91 98 0 0 0 0 0 0 0 0999 V2000 50.1235 53.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.8300 52.5895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 50.1235 53.8381 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 49.4112 54.2537 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 49.4112 55.0849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 48.6967 55.4984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 50.1235 55.5005 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 50.8359 55.0849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 50.8359 54.2537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 51.5485 55.5005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 52.2609 55.0849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 52.2609 54.2537 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 51.5525 53.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.5525 53.0051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 52.9733 53.8381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 53.6857 54.2537 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 53.6857 55.0849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 52.9733 55.5005 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 52.9733 56.3255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 54.4002 55.4984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 54.4002 53.9569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 54.6970 53.2445 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 54.2814 52.5321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 53.5648 52.9436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.8504 52.5321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 54.6970 51.8197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 55.5281 51.8197 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 55.9437 52.5321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 55.5281 53.2445 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 55.9396 53.9590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 56.7687 52.5321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 55.9437 51.1074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 55.5281 50.3948 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 54.6970 50.3948 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 53.9825 50.8064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.2660 50.3948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 54.2814 49.6803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 54.6970 48.9679 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 55.5281 48.9679 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 55.9437 49.6803 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 56.7687 49.6803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 55.9272 48.2475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 54.2814 48.2555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 52.1729 48.2269 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 51.7573 48.9392 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 50.9240 48.9392 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 50.5084 48.2269 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 48.8462 48.2269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48.4306 48.9392 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 47.5994 48.9392 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 47.1818 49.6516 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 47.5994 50.3642 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 47.1818 51.0766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47.5994 51.7890 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 47.1818 52.5014 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 47.5687 53.2159 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 48.4306 53.1851 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 48.6373 53.9569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48.8155 52.5321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48.4306 51.7890 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 49.1451 51.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.8595 51.7890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48.0171 52.4707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 47.1572 53.9303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46.3568 52.5014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46.7744 51.7890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 48.4306 50.3642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48.8462 49.6516 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 49.5607 50.0633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.5607 50.8883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48.0109 51.0787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 46.3568 49.6516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47.1859 48.2248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48.4306 48.1142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 50.9240 47.5124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 51.7573 47.5124 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 52.1687 46.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.8832 47.2115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 50.5084 47.4019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 50.5249 49.6599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 52.1687 49.6537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 52.3141 47.4142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 54.6970 48.1429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 55.1146 51.1092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 55.1146 52.5342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 54.6970 54.6303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 53.6857 53.4287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 52.2609 55.9099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 50.8359 55.9099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 50.1235 56.3255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 49.4112 53.4287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 6 0 0 0 4 3 1 0 0 0 0 3 9 1 0 0 0 0 5 4 1 0 0 0 0 4 58 1 0 0 0 0 4 91 1 6 0 0 0 5 6 1 6 0 0 0 7 5 1 0 0 0 0 7 90 1 1 0 0 0 8 7 1 0 0 0 0 8 10 1 0 0 0 0 8 89 1 6 0 0 0 8 9 1 0 0 0 0 11 10 1 0 0 0 0 11 12 1 0 0 0 0 18 11 1 0 0 0 0 11 88 1 6 0 0 0 12 13 1 6 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 16 15 1 0 0 0 0 16 21 1 0 0 0 0 16 87 1 6 0 0 0 17 16 1 0 0 0 0 17 20 1 1 0 0 0 18 17 1 0 0 0 0 18 19 1 6 0 0 0 22 21 1 0 0 0 0 22 23 1 0 0 0 0 29 22 1 0 0 0 0 22 86 1 6 0 0 0 23 24 1 6 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 27 26 1 0 0 0 0 27 32 1 0 0 0 0 27 85 1 6 0 0 0 28 27 1 0 0 0 0 28 31 1 1 0 0 0 29 28 1 0 0 0 0 29 30 1 6 0 0 0 33 32 1 0 0 0 0 33 34 1 0 0 0 0 40 33 1 0 0 0 0 33 84 1 6 0 0 0 34 35 1 6 0 0 0 34 37 1 0 0 0 0 35 36 1 0 0 0 0 38 37 1 0 0 0 0 38 83 1 6 0 0 0 39 38 1 0 0 0 0 39 42 1 1 0 0 0 40 39 1 0 0 0 0 40 41 1 6 0 0 0 38 43 1 0 0 0 0 44 43 1 0 0 0 0 44 82 1 1 0 0 0 44 45 1 0 0 0 0 45 81 1 1 0 0 0 45 46 1 0 0 0 0 46 80 1 6 0 0 0 46 47 1 0 0 0 0 47 75 1 0 0 0 0 47 79 1 1 0 0 0 47 48 1 0 0 0 0 49 48 1 0 0 0 0 49 74 1 6 0 0 0 49 50 1 0 0 0 0 50 73 1 6 0 0 0 50 51 1 0 0 0 0 51 72 1 1 0 0 0 51 52 1 0 0 0 0 52 67 1 0 0 0 0 52 71 1 6 0 0 0 52 53 1 0 0 0 0 54 53 1 0 0 0 0 54 66 1 6 0 0 0 54 55 1 0 0 0 0 55 65 1 6 0 0 0 55 56 1 0 0 0 0 56 64 1 1 0 0 0 56 57 1 0 0 0 0 57 59 1 0 0 0 0 57 63 1 6 0 0 0 57 58 1 0 0 0 0 60 59 1 0 0 0 0 60 54 1 0 0 0 0 60 61 1 6 0 0 0 61 62 1 0 0 0 0 68 67 1 0 0 0 0 68 49 1 0 0 0 0 68 69 1 6 0 0 0 69 70 1 0 0 0 0 76 75 1 0 0 0 0 76 44 1 0 0 0 0 76 77 1 1 0 0 0 77 78 1 0 0 0 0 M END " f 0 42 0 0 0 0 7 NA 35 21 InChI=1S/C42H70O35/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51/h8-63H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m1/s1 OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@@H]8[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O 46 WHGYBXFWUBPSRW-FOUAGVGXSA-N 3796 C35H44I6N6O15 1550.191 3302 -4.28 -3.92 92339-11-2 339.09 3 iodixanol io- " -INDIGO-08151712122D 62 63 0 0 0 0 0 0 0 0999 V2000 -1.4281 -2.1400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -2.5533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4281 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -2.5533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8561 -2.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -3.3778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -2.5533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8561 -1.3155 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -3.5701 -2.5533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4281 -3.7890 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -2.8561 -3.7890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 -2.1400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2842 -2.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5701 -3.3778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8561 -4.6135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -2.5533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9982 -2.5533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2842 -1.3155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2842 -3.7890 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -3.5701 -5.0268 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1400 -5.0268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -3.3778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8581 -2.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7122 -2.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2842 -4.6135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 -3.7890 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2.8581 -3.7890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8581 -1.3155 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 3.5701 -2.5533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4262 -2.5533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9982 -5.0268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8581 -4.6135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5701 -3.3778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2842 -2.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1402 -2.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4262 -3.3778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7122 -4.6135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9982 -5.8513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1441 -5.0268 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -5.0268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2842 -3.7890 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 5.0002 -2.5533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2842 -1.3155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8563 -2.5533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4262 -5.0268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4301 -4.6135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7142 -2.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7161 -5.0268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4283 -2.5533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -4.6135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7161 -5.8513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1423 -2.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4283 -3.3778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -5.0268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8563 -2.5533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 2 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 17 23 2 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 19 26 2 0 0 0 0 20 27 1 0 0 0 0 20 28 2 0 0 0 0 21 29 2 0 0 0 0 21 30 1 0 0 0 0 22 31 1 0 0 0 0 25 32 1 0 0 0 0 29 33 1 0 0 0 0 29 34 1 0 0 0 0 30 35 1 0 0 0 0 30 36 2 0 0 0 0 31 37 1 0 0 0 0 32 38 1 0 0 0 0 34 39 1 0 0 0 0 34 40 2 0 0 0 0 36 40 1 0 0 0 0 36 41 1 0 0 0 0 37 42 1 0 0 0 0 37 43 1 0 0 0 0 38 44 1 0 0 0 0 38 45 1 0 0 0 0 39 46 1 0 0 0 0 39 47 2 0 0 0 0 40 48 1 0 0 0 0 41 49 1 0 0 0 0 41 50 2 0 0 0 0 42 51 1 0 0 0 0 44 52 1 0 0 0 0 46 53 1 0 0 0 0 49 54 1 0 0 0 0 53 55 1 0 0 0 0 54 56 1 0 0 0 0 55 57 1 0 0 0 0 55 58 1 0 0 0 0 56 59 1 0 0 0 0 56 60 1 0 0 0 0 57 61 1 0 0 0 0 59 62 1 0 0 0 0 M END " dimeric contrast media; structure given in first source f 12 17 6 0 6 6 22 NA 21 13 InChI=1S/C35H44I6N6O15/c1-13(52)46(30-26(38)20(32(59)42-3-15(54)9-48)24(36)21(27(30)39)33(60)43-4-16(55)10-49)7-19(58)8-47(14(2)53)31-28(40)22(34(61)44-5-17(56)11-50)25(37)23(29(31)41)35(62)45-6-18(57)12-51/h15-19,48-51,54-58H,3-12H2,1-2H3,(H,42,59)(H,43,60)(H,44,61)(H,45,62) CC(=O)N(CC(O)CN(C(C)=O)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I 24 NBQNWMBBSKPBAY-UHFFFAOYSA-N 3798 C80H113ClN18O13 1570.35 1279 1.55 -5.47 124904-93-4 451.49 4 ganirelix 2 -relix " -INDIGO-08151712122D 112117 0 0 0 0 0 0 0 0999 V2000 7.8589 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1445 -4.4484 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8589 -5.6869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5734 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4300 -4.8619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1445 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2264 -4.9541 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8395 -3.6766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7156 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8589 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2264 -5.7790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9102 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6727 -3.6766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0011 -4.8619 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7156 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8589 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9409 -6.1926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5120 -6.1926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0011 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5713 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6553 -5.7790 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5702 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7156 -6.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2858 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3697 -6.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6553 -4.9541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8557 -4.4484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5702 -5.6869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4300 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7156 -6.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0002 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0841 -5.7790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3697 -7.0176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -4.8619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8557 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7147 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0002 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4268 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4270 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2858 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -4.8619 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4268 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1415 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5631 -1.1382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9991 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4268 -6.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9991 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4268 -6.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -4.4484 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7165 -5.6869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2846 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -7.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8557 -6.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -4.8619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2846 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8557 -6.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8598 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8557 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9991 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -7.3369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -4.8619 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8598 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7197 -1.1382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2887 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0032 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8598 -6.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7176 -4.4484 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0032 -5.6869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8598 -6.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7176 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4321 -4.8619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -7.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -6.0984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0032 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1465 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -6.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0032 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2887 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8610 -4.8619 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1465 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2887 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5775 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8610 -5.6869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2919 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1465 -6.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8598 -1.9734 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -10.0043 -4.4464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2919 -5.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4321 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1465 -6.9234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7167 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0043 -6.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7167 -5.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4291 -4.4464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4291 -6.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1415 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1415 -5.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 1 0 0 0 2 6 1 0 0 0 0 7 4 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 1 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 14 9 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 2 0 0 0 0 12 13 1 0 0 0 0 14 19 1 6 0 0 0 14 20 1 0 0 0 0 16 21 1 0 0 0 0 22 17 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 22 27 1 6 0 0 0 28 23 1 0 0 0 0 23 29 2 0 0 0 0 24 30 1 0 0 0 0 24 31 1 0 0 0 0 25 32 2 0 0 0 0 26 33 1 0 0 0 0 26 34 2 0 0 0 0 28 35 1 6 0 0 0 28 36 1 0 0 0 0 32 37 1 0 0 0 0 32 38 1 0 0 0 0 35 39 1 0 0 0 0 36 40 1 0 0 0 0 37 41 1 0 0 0 0 38 42 1 0 0 0 0 43 39 1 0 0 0 0 39 44 2 0 0 0 0 40 45 1 0 0 0 0 41 46 1 0 0 0 0 42 47 1 0 0 0 0 43 48 1 0 0 0 0 43 49 1 6 0 0 0 45 50 1 0 0 0 0 48 51 1 0 0 0 0 49 52 1 0 0 0 0 50 53 1 0 0 0 0 51 54 2 0 0 0 0 51 55 1 0 0 0 0 56 52 1 0 0 0 0 52 57 2 0 0 0 0 53 58 2 0 0 0 0 54 59 1 0 0 0 0 55 60 2 0 0 0 0 56 61 1 1 0 0 0 56 62 1 0 0 0 0 58 63 1 0 0 0 0 58 64 1 0 0 0 0 59 65 2 0 0 0 0 60 65 1 0 0 0 0 61 66 1 0 0 0 0 62 67 1 0 0 0 0 63 68 1 0 0 0 0 64 69 1 0 0 0 0 65 70 1 0 0 0 0 71 66 1 0 0 0 0 66 72 2 0 0 0 0 68 73 1 0 0 0 0 69 74 1 0 0 0 0 71 75 1 1 0 0 0 71 76 1 0 0 0 0 75 77 1 0 0 0 0 76 78 1 0 0 0 0 79 77 1 0 0 0 0 77 80 2 0 0 0 0 78 81 1 0 0 0 0 78 82 2 0 0 0 0 79 83 1 0 0 0 0 79 84 1 6 0 0 0 81 85 2 0 0 0 0 82 86 1 0 0 0 0 83 87 1 0 0 0 0 84 88 1 0 0 0 0 85 89 1 0 0 0 0 86 89 2 0 0 0 0 87 90 2 0 0 0 0 87 91 1 0 0 0 0 92 88 1 0 0 0 0 88 93 2 0 0 0 0 90 94 1 0 0 0 0 91 95 2 0 0 0 0 92 96 1 0 0 0 0 92 97 1 6 0 0 0 94 98 2 0 0 0 0 95 98 1 0 0 0 0 96 99 1 0 0 0 0 97100 1 0 0 0 0 98101 1 0 0 0 0 99102 2 0 0 0 0 99103 1 0 0 0 0 100104 1 0 0 0 0 100105 2 0 0 0 0 102106 1 0 0 0 0 103107 2 0 0 0 0 106108 1 0 0 0 0 106109 2 0 0 0 0 107108 1 0 0 0 0 108110 2 0 0 0 0 109111 1 0 0 0 0 110112 1 0 0 0 0 111112 2 0 0 0 0 M END " f 27 40 13 0 1 13 44 NA 31 16 InChI=1S/C80H113ClN18O13/c1-9-84-79(85-10-2)88-38-17-15-24-60(70(104)94-62(41-49(5)6)71(105)93-61(25-16-18-39-89-80(86-11-3)87-12-4)78(112)99-40-20-26-68(99)77(111)90-50(7)69(82)103)92-73(107)64(44-53-30-35-59(102)36-31-53)97-76(110)67(48-100)98-75(109)66(46-55-21-19-37-83-47-55)96-74(108)65(43-52-28-33-58(81)34-29-52)95-72(106)63(91-51(8)101)45-54-27-32-56-22-13-14-23-57(56)42-54/h13-14,19,21-23,27-37,42,47,49-50,60-68,100,102H,9-12,15-18,20,24-26,38-41,43-46,48H2,1-8H3,(H2,82,103)(H,90,111)(H,91,101)(H,92,107)(H,93,105)(H,94,104)(H,95,106)(H,96,108)(H,97,110)(H,98,109)(H2,84,85,88)(H2,86,87,89)/t50-,60-,61+,62+,63-,64+,65-,66-,67+,68+/m1/s1 CCNC(NCC)=NCCCC[C@@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@@H](CC1=CN=CC=C1)NC(=O)[C@@H](CC1=CC=C(Cl)C=C1)NC(=O)[C@@H](CC1=CC2=CC=CC=C2C=C1)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN=C(NCC)NCC)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O 60 2 GJNXBNATEDXMAK-PFLSVRRQSA-N 3799 C72H101N17O26 1620.693 783 -1.85 -4.97 103060-53-3 702.02 3 daptomycin 24 -mycin " -INDIGO-08151712122D 119122 0 0 0 0 0 0 0 0999 V2000 -12.1386 -4.8509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4246 -4.4377 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.8527 -4.4377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7106 -4.8509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4246 -3.6131 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.2807 -4.4377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8527 -3.6131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9965 -4.4377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.7106 -5.6755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7106 -3.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2807 -3.6131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9948 -4.8509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5646 -3.2019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.2824 -4.8509 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.9965 -3.6131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7106 -2.3774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.9948 -3.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7108 -4.4377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5684 -4.4377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2824 -5.6755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2824 -3.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7108 -3.6131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8544 -4.8509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5684 -3.6131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5684 -6.0867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2824 -2.0398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1404 -4.4377 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8544 -5.6755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5684 -6.9112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5684 -1.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4243 -4.8509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1404 -3.6131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8564 -2.0398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7102 -4.4377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4243 -5.6755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4243 -3.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1424 -1.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9962 -4.8509 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7102 -3.6131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4243 -2.3774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4284 -2.0398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6643 -4.0735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9962 -6.4059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7143 -1.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6643 -3.2490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3303 -4.8509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7102 -6.8171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6643 -7.1833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0023 -2.0398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9964 -4.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3303 -6.4059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9964 -3.2490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3376 -4.8509 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9964 -7.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0471 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6715 -4.0735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9964 -8.0078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3376 -6.4059 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0471 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0055 -4.8509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6715 -7.1833 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6670 -1.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7611 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0055 -4.0264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3395 -4.0735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6715 -8.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0055 -6.4059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4751 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7611 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3395 -3.2490 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6734 -4.8509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3774 -8.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0055 -7.2304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3395 -7.1833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4751 -3.2101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1892 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4751 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6254 -2.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0535 -2.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0074 -4.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0914 -8.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6734 -6.4059 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1892 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6254 -2.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0074 -3.2490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3413 -4.8509 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7973 -8.4436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6734 -7.7910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0074 -7.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9114 -1.5999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3395 -1.5999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3413 -3.9896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6753 -4.0735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9512 -8.1899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0074 -8.0078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3413 -6.4059 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0615 -3.5906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0072 -4.8509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2290 -7.7889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9512 -9.0144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6753 -7.1833 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9642 -4.0264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2306 -3.9057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6753 -8.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0072 -6.4059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7324 -4.2945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9500 -7.2283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1755 -7.2938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.3441 -5.7389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5646 -7.0729 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.1666 -5.7962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2787 -7.4841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9948 -7.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7088 -7.4841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9948 -6.2483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0535 -3.6602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6734 -5.5813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3413 -5.6448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3376 -5.6755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 6 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 14 8 1 1 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 11 13 1 0 0 0 0 11 17 2 0 0 0 0 12 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 17 22 1 0 0 0 0 18 22 2 0 0 0 0 19 23 1 0 0 0 0 19 24 2 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 27 23 1 1 0 0 0 25 28 1 0 0 0 0 25 29 2 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 27 32 1 0 0 0 0 30 33 1 0 0 0 0 31 34 1 0 0 0 0 31 35 2 0 0 0 0 32 36 1 0 0 0 0 33 37 1 0 0 0 0 36 39 1 0 0 0 0 36 40 2 0 0 0 0 37 41 1 0 0 0 0 38 34 1 1 0 0 0 42 38 1 0 0 0 0 38 43 1 0 0 0 0 41 44 1 0 0 0 0 42 45 1 1 0 0 0 42 46 1 0 0 0 0 43 47 2 0 0 0 0 43 48 1 0 0 0 0 44 49 1 0 0 0 0 46 50 1 0 0 0 0 48 51 1 0 0 0 0 50 52 2 0 0 0 0 53 50 1 0 0 0 0 51 54 1 0 0 0 0 53 55 1 1 0 0 0 53 56 1 0 0 0 0 53119 1 1 0 0 0 54 57 2 0 0 0 0 54 58 1 0 0 0 0 55 59 1 0 0 0 0 56 60 1 0 0 0 0 61 58 1 0 0 0 0 59 62 2 0 0 0 0 59 63 1 0 0 0 0 60 64 2 0 0 0 0 65 60 1 0 0 0 0 61 66 1 6 0 0 0 61 67 1 0 0 0 0 63 68 2 0 0 0 0 63 69 1 0 0 0 0 65 70 1 6 0 0 0 65 71 1 0 0 0 0 65116 1 1 0 0 0 66 72 1 0 0 0 0 67 73 2 0 0 0 0 67 74 1 0 0 0 0 68 75 1 0 0 0 0 68 76 1 0 0 0 0 69 77 2 0 0 0 0 70 78 1 0 0 0 0 70 79 1 1 0 0 0 71 80 1 0 0 0 0 72 81 1 0 0 0 0 82 74 1 0 0 0 0 76 83 2 0 0 0 0 77 83 1 0 0 0 0 78 84 1 0 0 0 0 80 85 2 0 0 0 0 86 80 1 0 0 0 0 81 87 1 0 0 0 0 82 88 1 1 0 0 0 82 89 1 0 0 0 0 82117 1 1 0 0 0 84 90 1 0 0 0 0 84 91 2 0 0 0 0 86 92 1 6 0 0 0 86 93 1 0 0 0 0 86118 1 6 0 0 0 88 94 1 0 0 0 0 89 95 2 0 0 0 0 89 96 1 0 0 0 0 92 97 1 0 0 0 0 93 98 1 0 0 0 0 94 99 1 0 0 0 0 94100 2 0 0 0 0 101 96 1 0 0 0 0 98102 2 0 0 0 0 98103 1 0 0 0 0 101104 1 1 0 0 0 101105 1 0 0 0 0 103106 1 0 0 0 0 105107 2 0 0 0 0 105108 1 0 0 0 0 106109 1 0 0 0 0 110108 1 0 0 0 0 110109 1 0 0 0 0 109111 2 0 0 0 0 110112 1 6 0 0 0 112113 1 0 0 0 0 113114 1 0 0 0 0 113115 2 0 0 0 0 M END " A cyclic lipopeptide antibiotic that inhibits GRAM-POSITIVE BACTERIA. f 14 38 20 0 0 20 35 NA 43 22 InChI=1S/C72H101N17O26/c1-5-6-7-8-9-10-11-22-53(93)81-44(25-38-31-76-42-20-15-13-17-39(38)42)66(108)84-45(27-52(75)92)67(109)86-48(30-59(102)103)68(110)89-61-37(4)115-72(114)49(26-51(91)40-18-12-14-19-41(40)74)87-71(113)60(35(2)24-56(96)97)88-69(111)50(34-90)82-55(95)32-77-63(105)46(28-57(98)99)83-62(104)36(3)79-65(107)47(29-58(100)101)85-64(106)43(21-16-23-73)80-54(94)33-78-70(61)112/h12-15,17-20,31,35-37,43-50,60-61,76,90H,5-11,16,21-30,32-34,73-74H2,1-4H3,(H2,75,92)(H,77,105)(H,78,112)(H,79,107)(H,80,94)(H,81,93)(H,82,95)(H,83,104)(H,84,108)(H,85,106)(H,86,109)(H,87,113)(H,88,111)(H,89,110)(H,96,97)(H,98,99)(H,100,101)(H,102,103)/t35-,36-,37-,43+,44+,45-,46+,47+,48+,49+,50-,60+,61+/m1/s1 CCCCCCCCCC(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](CC(=O)C2=C(N)C=CC=C2)NC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCN)NC(=O)CNC1=O)[C@H](C)CC(O)=O 54 24 DOAKLVKFURWEDJ-QCMAZARJSA-N 3800 C37H48I6N6O18 1626.242 1470 -4.2 -3.48 79770-24-4 399.78 3 iotrolan io- " -INDIGO-08151712122D 67 68 0 0 0 0 0 0 0 0999 V2000 -1.4289 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.1484 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.6234 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -5.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0011 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -3.6234 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -5.5334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -5.5334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8598 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7156 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -5.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.6234 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2.8598 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8598 -1.1484 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4300 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7156 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0011 -5.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -4.2969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8598 -5.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1445 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4300 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4300 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7156 -5.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0011 -6.3584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0011 -3.8834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5743 -5.5334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -5.5334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -3.6234 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 5.0032 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8610 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4300 -5.5334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -5.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7176 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9950 -5.5457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -4.2969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4321 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7176 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7095 -5.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9950 -6.3707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0011 -3.8834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1465 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4321 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4321 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4157 -5.5580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8610 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 16 21 1 0 0 0 0 16 22 2 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 18 25 2 0 0 0 0 20 26 2 0 0 0 0 20 27 1 0 0 0 0 21 28 1 0 0 0 0 24 29 1 0 0 0 0 26 30 1 0 0 0 0 26 31 1 0 0 0 0 27 32 1 0 0 0 0 27 33 2 0 0 0 0 28 34 1 0 0 0 0 28 35 1 0 0 0 0 29 36 1 0 0 0 0 29 37 1 0 0 0 0 31 38 1 0 0 0 0 31 39 2 0 0 0 0 33 39 1 0 0 0 0 33 40 1 0 0 0 0 34 41 1 0 0 0 0 34 42 1 0 0 0 0 35 43 1 0 0 0 0 36 44 1 0 0 0 0 36 45 1 0 0 0 0 37 46 1 0 0 0 0 38 47 1 0 0 0 0 38 48 2 0 0 0 0 39 49 1 0 0 0 0 40 50 1 0 0 0 0 40 51 2 0 0 0 0 41 52 1 0 0 0 0 44 53 1 0 0 0 0 47 54 1 0 0 0 0 50 55 1 0 0 0 0 54 56 1 0 0 0 0 54 57 1 0 0 0 0 55 58 1 0 0 0 0 55 59 1 0 0 0 0 56 60 1 0 0 0 0 56 61 1 0 0 0 0 57 62 1 0 0 0 0 58 63 1 0 0 0 0 58 64 1 0 0 0 0 59 65 1 0 0 0 0 60 66 1 0 0 0 0 63 67 1 0 0 0 0 M END " nonionic, isotonic contrast medium designed for intrathecal use; RN given refers to cpd without isomeric designation; DL-3-117 refers to stereoisomer; structure given in first source f 12 19 6 0 6 6 24 NA 24 16 InChI=1S/C37H48I6N6O18/c1-48(32-28(40)22(34(64)44-12(4-50)16(58)8-54)26(38)23(29(32)41)35(65)45-13(5-51)17(59)9-55)20(62)3-21(63)49(2)33-30(42)24(36(66)46-14(6-52)18(60)10-56)27(39)25(31(33)43)37(67)47-15(7-53)19(61)11-57/h12-19,50-61H,3-11H2,1-2H3,(H,44,64)(H,45,65)(H,46,66)(H,47,67) CN(C(=O)CC(=O)N(C)C1=C(I)C(C(=O)NC(CO)C(O)CO)=C(I)C(C(=O)NC(CO)C(O)CO)=C1I)C1=C(I)C(C(=O)NC(CO)C(O)CO)=C(I)C(C(=O)NC(CO)C(O)CO)=C1I 24 XUHXFSYUBXNTHU-UHFFFAOYSA-N 4578 C215H347N61O65S 4858.56 4815 320367-13-3 2060.16 lixisenatide 3 -tide " -INDIGO-08151712122D 343350 0 0 0 0 0 0 0 0999 V2000 85.2631 1.2596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 84.5486 0.8471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 83.1197 0.0221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 80.9762 -0.3904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 78.8328 0.0221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 76.6894 -0.3904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 74.5460 0.0221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 72.4026 -0.3904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 70.2592 0.0221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 68.1158 -0.3904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 65.9724 0.0221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 63.8289 -0.3904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 61.6855 0.0221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 59.5421 -0.3904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 57.3987 0.0221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 55.2553 -0.3904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 53.1119 0.0221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 50.9685 -0.3904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 48.8251 0.0221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 46.6816 -0.3904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 44.5382 0.0221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 42.3948 -0.3904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 40.2514 0.0221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.1080 -0.3904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.9646 0.0221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.8212 -0.3904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.6778 0.0221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.5343 -0.3904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.3909 0.0221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2475 -0.3904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.1041 0.0221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.9607 -0.3904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.2509 1.0071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1232 2.8760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.3824 4.1928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.2547 6.0617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0724 6.0195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1194 4.2971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7641 2.1176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7094 0.2066 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4394 -1.9594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3847 -3.8704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1147 -6.0364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0600 -7.9474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7900 -10.1134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7792 -10.9625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 83.8341 -0.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 85.2631 -0.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 85.9775 0.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 86.7312 -0.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 87.2833 0.2996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 86.8708 1.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 86.0638 0.8426 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 84.5486 0.0221 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 83.8341 -1.2154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 81.6907 0.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 82.4052 -0.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 81.6907 0.8471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 79.5473 -0.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 80.2618 0.8471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 79.5473 1.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 79.5473 2.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 80.2618 2.4971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 78.8328 2.4971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 80.2618 0.0221 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 79.5473 -1.2154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 77.4039 0.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 78.1184 -0.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 77.4039 0.8471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 75.2605 -0.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 75.2605 1.2596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 75.9750 0.0221 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 76.6894 1.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 75.9750 0.8471 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 75.7454 -1.0578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 73.1171 0.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 73.8315 -1.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 74.5460 -1.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 75.2605 -1.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 75.9750 -1.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 75.9750 -2.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 75.2605 -2.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 74.5460 -2.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 73.8315 -0.3904 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 73.1171 0.8471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 70.9737 -0.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 72.4026 1.2596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 71.6881 0.0221 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 70.9737 1.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 71.6881 0.8471 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 70.9737 -1.2154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 68.8302 0.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 69.5447 -1.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 68.8302 -1.6279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 69.5447 -0.3904 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 68.8302 0.8471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 66.6868 -0.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 67.4013 0.8471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 66.6868 1.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 66.6868 2.0846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 65.9724 0.8471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 67.4013 0.0221 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 66.6868 -1.2154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 64.5434 0.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 63.8289 -1.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 65.2579 -1.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 65.2579 -0.3904 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 64.5434 -2.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 64.5434 -1.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 64.5434 0.8471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 62.4000 -0.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 63.1145 0.8471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 62.4000 1.2596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 63.1145 0.0221 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 62.4000 -1.2154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 60.2566 0.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.6855 -2.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.6855 -1.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.9711 -1.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.9711 -0.3904 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 62.4000 -3.6904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 62.4000 -2.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.2566 0.8471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 58.1132 -0.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.8276 0.8471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.1132 1.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.1132 2.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.8276 2.4971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 57.3987 2.4971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 58.8276 0.0221 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 58.1132 -1.2154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 55.9698 0.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.3987 -1.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.6842 -1.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.6842 -0.3904 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 58.1132 -2.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.3987 -2.4529 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 55.9698 0.8471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 53.8264 -0.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.5408 0.8471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.8264 1.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.8264 2.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.5408 2.4971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 53.1119 2.4971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 54.5408 0.0221 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 53.8264 -1.2154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 51.6829 0.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.3974 -1.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.6829 -1.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.6829 -2.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.3974 -2.8654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 50.9685 -2.8654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 52.3974 -0.3904 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 51.6829 0.8471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 49.5395 -0.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.2540 0.8471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.5395 1.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.5395 2.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.8251 2.4971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 50.2540 2.4971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 50.2540 0.0221 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 49.5395 -1.2154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47.3961 0.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.1106 -1.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.1106 -0.3904 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 47.3961 0.8471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 45.2527 -0.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.6816 1.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.9672 0.0221 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 45.2527 1.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.9672 0.8471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.2527 -1.2154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.1093 0.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.8238 -1.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.1093 -1.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.1093 -2.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.3948 -2.8654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 42.3948 -3.6904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.1093 -4.1029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41.6803 -4.1029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 43.8238 -0.3904 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 43.1093 0.8471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.9659 -0.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.2153 1.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.6803 0.8471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.6803 0.0221 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 42.3948 2.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.3948 1.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.9659 -1.2154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.8225 0.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.5369 -1.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.8225 -1.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.8225 -2.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.1080 -2.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.3935 -2.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.3935 -1.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.1080 -1.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.5369 -0.3904 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 38.8225 0.8471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.6790 -0.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.3935 0.8471 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 36.6790 1.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.3935 0.0221 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 38.1080 2.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.1080 1.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.6790 -1.2154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.5356 0.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2501 -1.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5356 -1.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5356 -2.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2501 -2.8654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.8212 -2.8654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2501 -0.3904 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.0206 0.6895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.3922 -0.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1067 0.8471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8212 1.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5748 0.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1269 1.5371 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.7144 2.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9074 2.0801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3554 2.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6103 3.4778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4173 3.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9693 3.0362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1067 0.0221 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 32.3922 -1.2154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2488 0.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5343 -1.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9633 -1.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9633 -0.3904 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 30.2488 -2.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2488 -1.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2488 0.8471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.1054 -0.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1054 2.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1054 1.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8199 0.8471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8199 0.0221 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 27.3909 3.3221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.3909 2.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1054 -1.2154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.9620 0.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6765 -1.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9620 -1.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9620 -2.4529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2475 -1.2154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6765 -0.3904 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.9620 0.8471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.8186 -0.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5330 0.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8186 -1.2154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.6752 0.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3896 -0.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6752 0.8471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0355 0.7521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2070 -0.0548 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.6550 -0.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0675 -1.3824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8745 -1.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6486 1.3042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2947 2.0690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6924 2.3661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5209 3.1731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0793 1.8141 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.6816 1.5170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1670 3.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7255 2.5789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9409 2.8338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3386 3.1309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.7801 4.4899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4263 5.2547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2109 4.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8132 4.7027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8570 5.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2986 7.1236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4701 6.3166 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.0286 4.9576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4050 4.7096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4050 5.5346 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.7375 6.0195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9925 6.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8175 6.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6905 4.2971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5926 2.9246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2057 3.4766 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.0126 3.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4251 4.0196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8731 4.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8080 3.1795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3225 0.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3664 1.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7533 1.2685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1510 1.5656 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.1072 0.5037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2679 -1.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0633 -0.5582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2787 -0.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6656 -0.8553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8810 -0.6004 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.4610 -0.2611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6764 -0.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4833 -0.8975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9978 -3.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6440 -2.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4286 -2.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0417 -2.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8263 -2.5114 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2463 -2.8507 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0309 -3.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7825 -3.5733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9432 -5.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7386 -4.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9540 -4.3803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3409 -4.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5563 -4.6774 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.1363 -4.3381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3517 -4.0832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1586 -4.9745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6731 -7.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3193 -6.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1039 -6.8855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7170 -6.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5016 -6.5884 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9216 -6.9277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7062 -7.1826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4578 -7.6503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6185 -9.3064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4139 -8.7122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6293 -8.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0162 -9.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2316 -8.7544 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8116 -8.4152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0270 -8.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8338 -9.0515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3923 -10.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9069 -12.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7353 -12.0244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3484 -11.4724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1769 -10.6654 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4653 -14.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2938 -13.3835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2208 -9.6035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 47 3 1 0 0 0 0 56 4 1 0 0 0 0 59 5 1 0 0 0 0 67 6 1 0 0 0 0 70 7 1 0 0 0 0 76 8 1 0 0 0 0 86 9 1 0 0 0 0 92 10 1 0 0 0 0 97 11 1 0 0 0 0 104 12 1 0 0 0 0 111 13 1 0 0 0 0 116 14 1 0 0 0 0 124 15 1 0 0 0 0 132 16 1 0 0 0 0 139 17 1 0 0 0 0 147 18 1 0 0 0 0 155 19 1 0 0 0 0 163 20 1 0 0 0 0 167 21 1 0 0 0 0 173 22 1 0 0 0 0 183 23 1 0 0 0 0 190 24 1 0 0 0 0 200 25 1 0 0 0 0 207 26 1 0 0 0 0 215 27 1 0 0 0 0 228 28 1 0 0 0 0 235 29 1 0 0 0 0 243 30 1 0 0 0 0 250 31 1 0 0 0 0 253 32 1 0 0 0 0 256 33 1 0 0 0 0 262 34 1 0 0 0 0 267 35 1 0 0 0 0 272 36 1 0 0 0 0 275 37 1 0 0 0 0 279 38 1 0 0 0 0 285 39 1 0 0 0 0 291 40 1 0 0 0 0 296 41 1 0 0 0 0 304 42 1 0 0 0 0 312 43 1 0 0 0 0 320 44 1 0 0 0 0 328 45 1 0 0 0 0 336 46 1 0 0 0 0 54 2 1 1 0 0 0 54 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 49 53 1 0 0 0 0 54 47 1 0 0 0 0 47 55 2 0 0 0 0 3 57 1 0 0 0 0 57 56 1 0 0 0 0 56 58 2 0 0 0 0 65 4 1 6 0 0 0 65 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 62 64 2 0 0 0 0 65 59 1 0 0 0 0 59 66 2 0 0 0 0 5 68 1 0 0 0 0 68 67 1 0 0 0 0 67 69 2 0 0 0 0 73 74 1 0 0 0 0 74 71 1 6 0 0 0 74 72 1 0 0 0 0 72 6 1 6 0 0 0 72 70 1 0 0 0 0 70 75 2 0 0 0 0 84 7 1 1 0 0 0 84 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 2 0 0 0 0 79 80 1 0 0 0 0 80 81 2 0 0 0 0 81 82 1 0 0 0 0 82 83 2 0 0 0 0 78 83 1 0 0 0 0 84 76 1 0 0 0 0 76 85 2 0 0 0 0 89 90 1 0 0 0 0 90 87 1 1 0 0 0 90 88 1 0 0 0 0 88 8 1 6 0 0 0 88 86 1 0 0 0 0 86 91 2 0 0 0 0 95 9 1 1 0 0 0 95 93 1 0 0 0 0 93 94 1 0 0 0 0 95 92 1 0 0 0 0 92 96 2 0 0 0 0 102 10 1 6 0 0 0 102 98 1 0 0 0 0 98 99 1 0 0 0 0 99100 1 0 0 0 0 99101 2 0 0 0 0 102 97 1 0 0 0 0 97103 2 0 0 0 0 108109 1 0 0 0 0 109105 1 0 0 0 0 109106 1 0 0 0 0 106107 1 0 0 0 0 107 11 1 1 0 0 0 107104 1 0 0 0 0 104110 2 0 0 0 0 114 12 1 6 0 0 0 114112 1 0 0 0 0 112113 1 0 0 0 0 114111 1 0 0 0 0 111115 2 0 0 0 0 121122 1 0 0 0 0 122117 1 0 0 0 0 117118 1 0 0 0 0 118119 1 0 0 0 0 119120 1 0 0 0 0 120 13 1 1 0 0 0 120116 1 0 0 0 0 116123 2 0 0 0 0 130 14 1 6 0 0 0 130125 1 0 0 0 0 125126 1 0 0 0 0 126127 1 0 0 0 0 127128 1 0 0 0 0 127129 2 0 0 0 0 130124 1 0 0 0 0 124131 2 0 0 0 0 136137 1 0 0 0 0 137133 1 0 0 0 0 133134 1 0 0 0 0 134135 1 0 0 0 0 135 15 1 1 0 0 0 135132 1 0 0 0 0 132138 2 0 0 0 0 145 16 1 6 0 0 0 145140 1 0 0 0 0 140141 1 0 0 0 0 141142 1 0 0 0 0 142143 1 0 0 0 0 142144 2 0 0 0 0 145139 1 0 0 0 0 139146 2 0 0 0 0 153 17 1 1 0 0 0 153148 1 0 0 0 0 148149 1 0 0 0 0 149150 1 0 0 0 0 150151 1 0 0 0 0 150152 2 0 0 0 0 153147 1 0 0 0 0 147154 2 0 0 0 0 161 18 1 6 0 0 0 161156 1 0 0 0 0 156157 1 0 0 0 0 157158 1 0 0 0 0 158159 1 0 0 0 0 158160 2 0 0 0 0 161155 1 0 0 0 0 155162 2 0 0 0 0 164165 1 0 0 0 0 165 19 1 1 0 0 0 165163 1 0 0 0 0 163166 2 0 0 0 0 170171 1 0 0 0 0 171168 1 0 0 0 0 171169 1 0 0 0 0 169 20 1 6 0 0 0 169167 1 0 0 0 0 167172 2 0 0 0 0 181 21 1 1 0 0 0 181174 1 0 0 0 0 174175 1 0 0 0 0 175176 1 0 0 0 0 176177 1 0 0 0 0 177178 1 0 0 0 0 178179 1 0 0 0 0 178180 2 0 0 0 0 181173 1 0 0 0 0 173182 2 0 0 0 0 187188 1 0 0 0 0 188184 1 0 0 0 0 188185 1 0 0 0 0 185186 1 0 0 0 0 186 22 1 6 0 0 0 186183 1 0 0 0 0 183189 2 0 0 0 0 198 23 1 1 0 0 0 198191 1 0 0 0 0 191192 1 0 0 0 0 192193 2 0 0 0 0 193194 1 0 0 0 0 194195 2 0 0 0 0 195196 1 0 0 0 0 196197 2 0 0 0 0 192197 1 0 0 0 0 198190 1 0 0 0 0 190199 2 0 0 0 0 204205 1 0 0 0 0 205201 1 0 0 0 0 201202 1 1 0 0 0 201203 1 0 0 0 0 203 24 1 6 0 0 0 203200 1 0 0 0 0 200206 2 0 0 0 0 213 25 1 1 0 0 0 213208 1 0 0 0 0 208209 1 0 0 0 0 209210 1 0 0 0 0 210211 1 0 0 0 0 210212 2 0 0 0 0 213207 1 0 0 0 0 207214 2 0 0 0 0 226 26 1 6 0 0 0 226216 1 0 0 0 0 216217 1 0 0 0 0 217218 2 0 0 0 0 218219 1 0 0 0 0 219220 1 0 0 0 0 220221 2 0 0 0 0 217221 1 0 0 0 0 221222 1 0 0 0 0 222223 2 0 0 0 0 223224 1 0 0 0 0 224225 2 0 0 0 0 220225 1 0 0 0 0 226215 1 0 0 0 0 215227 2 0 0 0 0 232233 1 0 0 0 0 233229 1 0 0 0 0 233230 1 0 0 0 0 230231 1 0 0 0 0 231 27 1 1 0 0 0 231228 1 0 0 0 0 228234 2 0 0 0 0 240241 1 0 0 0 0 241236 1 0 0 0 0 236237 1 0 0 0 0 237238 1 0 0 0 0 238239 1 0 0 0 0 239 28 1 6 0 0 0 239235 1 0 0 0 0 235242 2 0 0 0 0 248 29 1 1 0 0 0 248244 1 0 0 0 0 244245 1 0 0 0 0 245246 1 0 0 0 0 245247 2 0 0 0 0 248243 1 0 0 0 0 243249 2 0 0 0 0 30251 1 0 0 0 0 251250 1 0 0 0 0 250252 2 0 0 0 0 31254 1 0 0 0 0 254253 1 0 0 0 0 253255 2 0 0 0 0 261256 2 0 0 0 0 257256 1 1 0 0 0 257258 1 0 0 0 0 258259 1 0 0 0 0 259260 1 0 0 0 0 260 32 1 0 0 0 0 257 32 1 0 0 0 0 265 33 1 6 0 0 0 265263 1 0 0 0 0 263264 1 0 0 0 0 265262 1 0 0 0 0 262266 2 0 0 0 0 270 34 1 1 0 0 0 270268 1 0 0 0 0 268269 1 0 0 0 0 270267 1 0 0 0 0 267271 2 0 0 0 0 35273 1 0 0 0 0 273272 1 0 0 0 0 272274 2 0 0 0 0 276277 1 0 0 0 0 277 36 1 6 0 0 0 277275 1 0 0 0 0 275278 2 0 0 0 0 284279 2 0 0 0 0 280279 1 6 0 0 0 280281 1 0 0 0 0 281282 1 0 0 0 0 282283 1 0 0 0 0 283 37 1 0 0 0 0 280 37 1 0 0 0 0 290285 2 0 0 0 0 286285 1 1 0 0 0 286287 1 0 0 0 0 287288 1 0 0 0 0 288289 1 0 0 0 0 289 38 1 0 0 0 0 286 38 1 0 0 0 0 294 39 1 6 0 0 0 294292 1 0 0 0 0 292293 1 0 0 0 0 294291 1 0 0 0 0 291295 2 0 0 0 0 301302 1 0 0 0 0 302297 1 0 0 0 0 297298 1 0 0 0 0 298299 1 0 0 0 0 299300 1 0 0 0 0 300 40 1 1 0 0 0 300296 1 0 0 0 0 296303 2 0 0 0 0 309310 1 0 0 0 0 310305 1 0 0 0 0 305306 1 0 0 0 0 306307 1 0 0 0 0 307308 1 0 0 0 0 308 41 1 6 0 0 0 308304 1 0 0 0 0 304311 2 0 0 0 0 317318 1 0 0 0 0 318313 1 0 0 0 0 313314 1 0 0 0 0 314315 1 0 0 0 0 315316 1 0 0 0 0 316 42 1 1 0 0 0 316312 1 0 0 0 0 312319 2 0 0 0 0 325326 1 0 0 0 0 326321 1 0 0 0 0 321322 1 0 0 0 0 322323 1 0 0 0 0 323324 1 0 0 0 0 324 43 1 6 0 0 0 324320 1 0 0 0 0 320327 2 0 0 0 0 333334 1 0 0 0 0 334329 1 0 0 0 0 329330 1 0 0 0 0 330331 1 0 0 0 0 331332 1 0 0 0 0 332 44 1 1 0 0 0 332328 1 0 0 0 0 328335 2 0 0 0 0 341342 1 0 0 0 0 342337 1 0 0 0 0 337338 1 0 0 0 0 338339 1 0 0 0 0 339340 1 0 0 0 0 340 45 1 1 0 0 0 340336 1 0 0 0 0 336343 2 0 0 0 0 M END " A synthetic GLUCAGON-LIKE PEPTIDE-1 RECEPTOR (GLP-1) agonist that binds GLP-1 receptor that is used to control blood sugar levels in patients with TYPE 2 DIABETES; amino acid sequence is H-HGEGTFTSDLSKQMEEEAVRLFIEWLKNGGPSSGAPPSK KKKKK-NH2 (ZP10A). f 23 139 53 0 0 53 169 NA 126 70 InChI=1S/C215H347N61O65S/c1-16-115(10)173(210(337)256-141(68-74-170(299)300)194(321)261-148(94-122-98-232-126-50-24-23-49-124(122)126)199(326)258-143(89-111(2)3)196(323)247-134(58-32-40-83-223)189(316)262-149(96-160(226)285)180(307)235-100-161(286)233-104-165(290)274-85-42-60-156(274)207(334)267-154(108-280)206(333)265-151(105-277)181(308)237-101-162(287)239-117(12)213(340)276-87-44-62-158(276)214(341)275-86-43-61-157(275)208(335)268-153(107-279)204(331)249-132(56-30-38-81-221)187(314)246-131(55-29-37-80-220)186(313)245-130(54-28-36-79-219)185(312)244-129(53-27-35-78-218)184(311)243-128(52-26-34-77-217)183(310)242-127(176(227)303)51-25-33-76-216)272-201(328)146(92-120-45-19-17-20-46-120)260-197(324)144(90-112(4)5)257-190(317)135(59-41-84-231-215(228)229)255-209(336)172(114(8)9)271-177(304)116(11)240-182(309)138(65-71-167(293)294)251-192(319)139(66-72-168(295)296)252-193(320)140(67-73-169(297)298)253-195(322)142(75-88-342-15)254-191(318)137(63-69-159(225)284)250-188(315)133(57-31-39-82-222)248-203(330)152(106-278)266-198(325)145(91-113(6)7)259-200(327)150(97-171(301)302)263-205(332)155(109-281)269-212(339)175(119(14)283)273-202(329)147(93-121-47-21-18-22-48-121)264-211(338)174(118(13)282)270-164(289)103-236-179(306)136(64-70-166(291)292)241-163(288)102-234-178(305)125(224)95-123-99-230-110-238-123/h17-24,45-50,98-99,110-119,125,127-158,172-175,232,277-283H,16,25-44,51-97,100-109,216-224H2,1-15H3,(H2,225,284)(H2,226,285)(H2,227,303)(H,230,238)(H,233,286)(H,234,305)(H,235,307)(H,236,306)(H,237,308)(H,239,287)(H,240,309)(H,241,288)(H,242,310)(H,243,311)(H,244,312)(H,245,313)(H,246,314)(H,247,323)(H,248,330)(H,249,331)(H,250,315)(H,251,319)(H,252,320)(H,253,322)(H,254,318)(H,255,336)(H,256,337)(H,257,317)(H,258,326)(H,259,327)(H,260,324)(H,261,321)(H,262,316)(H,263,332)(H,264,338)(H,265,333)(H,266,325)(H,267,334)(H,268,335)(H,269,339)(H,270,289)(H,271,304)(H,272,328)(H,273,329)(H,291,292)(H,293,294)(H,295,296)(H,297,298)(H,299,300)(H,301,302)(H4,228,229,231)/t115-,116-,117-,118+,119+,125-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,172-,173-,174-,175-/m0/s1 CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H](N)CC1=CNC=N1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O 136 2 XVVOERDUTLJJHN-IAEQDCLQSA-N 3801 C76H104N18O19S2 1637.9 2997 -1.45 -4.9 38916-34-6 613.23 3 somatostatin " -INDIGO-08151712122D 116121 0 0 0 0 0 0 0 0999 V2000 9.5783 -5.8706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1303 -5.2575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1725 -3.0751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7864 -3.4182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6553 -4.5459 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.5664 -3.4912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.6085 -1.3089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.4576 0.7019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.4998 2.8843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.3489 4.8951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.3911 7.0774 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.2251 6.8074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.3760 4.7966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.3338 2.6142 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.4847 0.6034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6777 0.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4274 -3.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0684 -4.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8754 -4.4728 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.2344 -4.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5315 -2.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7245 -2.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0835 -2.0205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8484 -4.3743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8905 -2.1920 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.1455 -2.9766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5934 -3.5897 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2963 -4.9874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0143 -4.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1033 -5.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9103 -5.3305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4623 -4.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2074 -3.9328 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.7443 -5.6005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5513 -5.7721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2693 -4.8889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8635 -2.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1184 -2.8781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3733 -3.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1803 -3.8343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.8213 -4.2758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3114 -2.7066 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.4798 -1.9715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9056 0.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7769 -0.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2225 -1.6519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0294 -1.8234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2844 -2.6081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7323 -3.2212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9254 -3.0496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6704 -2.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1606 -0.6958 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.0986 0.2604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7547 2.0997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0097 1.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2646 0.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0716 0.3589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3265 -0.4257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7745 -1.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9675 -0.8673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7126 -0.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2027 1.4866 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.4346 2.1238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7969 4.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8588 3.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1137 2.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6288 1.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1137 1.2064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.8984 1.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8984 2.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6128 2.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3273 2.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3273 1.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6128 1.0488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0518 3.4974 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.9899 4.4535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6460 6.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9629 4.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1559 4.7236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9010 5.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0940 5.6797 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.3219 4.9936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.5149 5.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4530 6.1213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0321 6.6359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5222 8.2051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5841 7.2490 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8812 8.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3292 8.0336 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.2870 5.8512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9280 5.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8661 6.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6112 7.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8042 7.3220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5493 8.1066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1013 8.7197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9083 8.5482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1632 7.7635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6731 6.1943 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7350 5.2381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0789 3.3989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5690 4.9681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6309 4.0120 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.2719 3.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8239 4.1835 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.3252 3.0633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0367 1.2165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9748 2.1727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4228 1.5596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7818 2.0012 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.8437 1.0450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9327 -0.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4425 -1.5789 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.1876 -0.7943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7396 -0.1812 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.3806 -0.6228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 17 3 1 0 0 0 0 21 4 1 0 0 0 0 24 5 1 0 0 0 0 29 6 1 0 0 0 0 37 7 1 0 0 0 0 44 8 1 0 0 0 0 54 9 1 0 0 0 0 64 10 1 0 0 0 0 77 11 1 0 0 0 0 85 12 1 0 0 0 0 91 13 1 0 0 0 0 101 14 1 0 0 0 0 107 15 1 0 0 0 0 112 16 1 0 0 0 0 25113 1 0 0 0 0 18 19 1 0 0 0 0 19 2 1 1 0 0 0 19 17 1 0 0 0 0 17 20 2 0 0 0 0 3 22 1 0 0 0 0 22 21 1 0 0 0 0 21 23 2 0 0 0 0 27 4 1 1 0 0 0 27 26 1 0 0 0 0 26 25 1 0 0 0 0 27 24 1 0 0 0 0 24 28 2 0 0 0 0 34 35 1 0 0 0 0 35 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 5 1 6 0 0 0 33 29 1 0 0 0 0 29 36 2 0 0 0 0 42 6 1 6 0 0 0 42 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 42 37 1 0 0 0 0 37 43 2 0 0 0 0 52 7 1 6 0 0 0 52 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 46 51 1 0 0 0 0 52 44 1 0 0 0 0 44 53 2 0 0 0 0 62 8 1 6 0 0 0 62 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 56 61 1 0 0 0 0 62 54 1 0 0 0 0 54 63 2 0 0 0 0 75 9 1 6 0 0 0 75 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 2 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 2 0 0 0 0 66 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 2 0 0 0 0 72 73 1 0 0 0 0 73 74 2 0 0 0 0 69 74 1 0 0 0 0 75 64 1 0 0 0 0 64 76 2 0 0 0 0 82 83 1 0 0 0 0 83 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 10 1 6 0 0 0 81 77 1 0 0 0 0 77 84 2 0 0 0 0 88 89 1 0 0 0 0 89 86 1 6 0 0 0 89 87 1 0 0 0 0 87 11 1 6 0 0 0 87 85 1 0 0 0 0 85 90 2 0 0 0 0 99 12 1 6 0 0 0 99 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 2 0 0 0 0 94 95 1 0 0 0 0 95 96 2 0 0 0 0 96 97 1 0 0 0 0 97 98 2 0 0 0 0 93 98 1 0 0 0 0 99 91 1 0 0 0 0 91100 2 0 0 0 0 104105 1 0 0 0 0 105102 1 1 0 0 0 105103 1 0 0 0 0 103 13 1 6 0 0 0 103101 1 0 0 0 0 101106 2 0 0 0 0 110 14 1 6 0 0 0 110108 1 0 0 0 0 108109 1 0 0 0 0 110107 1 0 0 0 0 107111 2 0 0 0 0 115 15 1 1 0 0 0 115114 1 0 0 0 0 114113 1 0 0 0 0 115112 1 0 0 0 0 112116 2 0 0 0 0 M END " A 14-amino acid peptide named for its ability to inhibit pituitary GROWTH HORMONE release, also called somatotropin release-inhibiting factor. It is expressed in the central and peripheral nervous systems, the gut, and other organs. SRIF can also inhibit the release of THYROID-STIMULATING HORMONE; PROLACTIN; INSULIN; and GLUCAGON besides acting as a neurotransmitter and neuromodulator. In a number of species including humans, there is an additional form of somatostatin, SRIF-28 with a 14-amino acid extension at the N-terminal. f 26 35 15 0 0 15 26 NA 37 22 InChI=1S/C76H104N18O19S2/c1-41(79)64(100)82-37-61(99)83-58-39-114-115-40-59(76(112)113)92-72(108)57(38-95)91-75(111)63(43(3)97)94-71(107)54(33-46-23-11-6-12-24-46)90-74(110)62(42(2)96)93-66(102)51(28-16-18-30-78)84-69(105)55(34-47-36-81-49-26-14-13-25-48(47)49)88-68(104)53(32-45-21-9-5-10-22-45)86-67(103)52(31-44-19-7-4-8-20-44)87-70(106)56(35-60(80)98)89-65(101)50(85-73(58)109)27-15-17-29-77/h4-14,19-26,36,41-43,50-59,62-63,81,95-97H,15-18,27-35,37-40,77-79H2,1-3H3,(H2,80,98)(H,82,100)(H,83,99)(H,84,105)(H,85,109)(H,86,103)(H,87,106)(H,88,104)(H,89,101)(H,90,110)(H,91,111)(H,92,108)(H,93,102)(H,94,107)(H,112,113)/t41-,42+,43+,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,62-,63-/m0/s1 C[C@@H](O)[C@@H]1NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CO)NC1=O)C(O)=O)NC(=O)CNC(=O)[C@H](C)N)[C@@H](C)O 60 NHXLMOGPVYXJNR-ATOGVRKGSA-N 3802 C115H208N32Na10O56S10 3485.59 731 8068-28-8 706.71 colistimethate sodium 1 f NA 1 3804 (C8H12O7)n 2985 110042-95-0 acemannan f NA 3805 C80H106Cl2N11O27P 1755.65 4116 0.78 -5.08 372151-71-8 598.09 3 telavancin 3 " -INDIGO-08151712122D 126135 0 0 0 0 0 0 0 0999 V2000 1.6091 -4.2581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6879 -4.8804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8946 -4.6716 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6879 -5.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4003 -4.4649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1801 -4.2581 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8946 -5.4946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4003 -6.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9755 -6.1271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1127 -4.8804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4003 -3.6337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1801 -3.4331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5343 -4.6716 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1801 -5.9081 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1127 -5.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9755 -6.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1127 -3.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5343 -3.0216 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2488 -4.2581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5343 -5.4946 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1801 -6.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8252 -6.1271 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2631 -7.3739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6879 -7.3739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1127 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8252 -3.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2467 -3.4331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5343 -2.1966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2488 -5.9081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5343 -7.1446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8252 -6.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5396 -5.7116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5486 -6.9624 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2631 -8.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6879 -8.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3983 -1.9735 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8252 -1.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5396 -3.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9632 -3.0216 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2467 -1.7831 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5396 -7.3718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1127 -7.3739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5396 -4.8804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9755 -8.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5396 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9632 -3.8466 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6777 -3.4331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9632 -2.1966 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2467 -0.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1127 -8.2070 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2541 -5.2940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2520 -4.4649 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9755 -9.4537 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2520 -1.9714 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6777 -4.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6777 -1.7831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8252 -8.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4003 -8.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9726 -4.8661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2520 -3.6337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2611 -9.8673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6879 -9.8694 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2520 -1.1464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9644 -2.3870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3921 -3.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8252 -9.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5396 -8.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0359 -7.9880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4003 -9.4537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9726 -5.6911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9644 -3.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6879 -10.7005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6789 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1066 -4.2581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5396 -9.8694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2520 -8.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6871 -6.1026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2582 -6.1026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6789 -3.6296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9735 -11.1140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4003 -11.1161 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3934 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -3.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5396 -10.7005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2520 -9.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1127 -10.7005 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1078 -1.9735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3934 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5355 -4.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8252 -11.1161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2520 -11.1161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9665 -9.8673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9920 -12.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8222 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1078 -1.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2500 -3.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8252 -11.9493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9665 -10.7045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2520 -11.9493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2775 -12.4938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7064 -12.4938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5367 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3934 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9644 -4.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5396 -12.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9665 -12.3607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2511 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5367 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6789 -3.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5396 -13.1898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6809 -11.9493 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.3934 -4.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3953 -12.3607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1078 -3.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1099 -11.9493 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -9.8222 -4.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6983 -11.2348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8243 -12.3607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5233 -11.2348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5367 -3.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2532 -4.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8252 -5.3021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1127 -9.0320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6879 -9.0444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5343 -3.8466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1127 -9.8754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 1 1 6 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 1 0 0 0 13 6 1 0 0 0 0 14 7 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 15 2 0 0 0 0 11 17 1 0 0 0 0 18 12 1 1 0 0 0 13 19 1 6 0 0 0 20 13 1 0 0 0 0 20 14 1 0 0 0 0 14 21 1 6 0 0 0 22 15 1 0 0 0 0 16 23 1 0 0 0 0 16 24 2 0 0 0 0 17 25 1 0 0 0 0 17 26 2 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 18125 1 6 0 0 0 20 29 1 1 0 0 0 21 30 1 0 0 0 0 22 31 1 0 0 0 0 22 32 1 0 0 0 0 22122 1 6 0 0 0 23 33 1 0 0 0 0 23 34 2 0 0 0 0 24 35 1 0 0 0 0 25 36 1 0 0 0 0 25 37 2 0 0 0 0 26 38 1 0 0 0 0 39 27 1 0 0 0 0 40 28 1 0 0 0 0 31 41 2 0 0 0 0 31 42 1 0 0 0 0 32 43 1 0 0 0 0 34 44 1 0 0 0 0 35 44 2 0 0 0 0 37 45 1 0 0 0 0 38 45 2 0 0 0 0 39 46 1 6 0 0 0 39 47 1 1 0 0 0 48 39 1 0 0 0 0 48 40 1 0 0 0 0 40 49 1 6 0 0 0 50 42 1 0 0 0 0 43 51 2 0 0 0 0 52 43 1 0 0 0 0 53 44 1 0 0 0 0 54 45 1 0 0 0 0 46 55 1 0 0 0 0 48 56 1 6 0 0 0 50 57 1 0 0 0 0 50 58 1 0 0 0 0 50123 1 1 0 0 0 52 59 1 1 0 0 0 52 60 1 0 0 0 0 53 61 1 6 0 0 0 62 53 1 0 0 0 0 54 63 1 1 0 0 0 54 64 1 0 0 0 0 55 65 1 0 0 0 0 57 66 1 0 0 0 0 57 67 2 0 0 0 0 58 68 2 0 0 0 0 58 69 1 0 0 0 0 59 70 1 0 0 0 0 60 71 1 0 0 0 0 62 69 1 0 0 0 0 62 72 1 0 0 0 0 62124 1 1 0 0 0 64 71 1 0 0 0 0 64 73 1 1 0 0 0 65 74 1 0 0 0 0 66 75 2 0 0 0 0 67 76 1 0 0 0 0 70 77 1 0 0 0 0 70 78 2 0 0 0 0 71 79 2 0 0 0 0 72 80 2 0 0 0 0 72 81 1 0 0 0 0 73 82 1 0 0 0 0 74 83 1 0 0 0 0 75 84 1 0 0 0 0 75 85 1 0 0 0 0 76 85 2 0 0 0 0 86 81 1 0 0 0 0 87 82 1 0 0 0 0 82 88 2 0 0 0 0 83 89 1 0 0 0 0 84 90 1 0 0 0 0 84 91 2 0 0 0 0 85 92 1 0 0 0 0 86 90 1 0 0 0 0 86 93 1 6 0 0 0 86126 1 6 0 0 0 87 94 1 0 0 0 0 87 95 1 6 0 0 0 89 96 1 0 0 0 0 90 97 2 0 0 0 0 91 98 1 0 0 0 0 91 99 1 0 0 0 0 93100 1 0 0 0 0 93101 2 0 0 0 0 94102 1 0 0 0 0 95103 1 0 0 0 0 96104 1 0 0 0 0 97105 1 0 0 0 0 99105 2 0 0 0 0 99106 1 0 0 0 0 102107 1 0 0 0 0 102108 1 0 0 0 0 104109 1 0 0 0 0 105110 1 0 0 0 0 106111 1 0 0 0 0 109112 1 0 0 0 0 111113 1 0 0 0 0 112114 1 0 0 0 0 113115 1 0 0 0 0 114116 1 0 0 0 0 115117 2 0 0 0 0 115118 1 0 0 0 0 115119 1 0 0 0 0 116120 1 0 0 0 0 120121 1 0 0 0 0 M END " an anti-infective agent f 30 42 8 0 2 8 30 NA 38 23 InChI=1S/C80H106Cl2N11O27P/c1-7-8-9-10-11-12-13-14-21-85-22-23-87-80(5)32-57(115-37(4)71(80)103)119-70-68(102)67(101)55(34-94)118-79(70)120-69-53-28-41-29-54(69)117-52-20-17-40(27-46(52)82)65(99)63-77(109)91-61(78(110)111)43-30-50(96)44(33-86-35-121(112,113)114)66(100)58(43)42-25-38(15-18-49(42)95)59(74(106)93-63)90-75(107)60(41)89-73(105)48(31-56(83)97)88-76(108)62(92-72(104)47(84-6)24-36(2)3)64(98)39-16-19-51(116-53)45(81)26-39/h15-20,25-30,36-37,47-48,55,57,59-65,67-68,70-71,79,84-87,94-96,98-103H,7-14,21-24,31-35H2,1-6H3,(H2,83,97)(H,88,108)(H,89,105)(H,90,107)(H,91,109)(H,92,104)(H,93,106)(H,110,111)(H2,112,113,114)/t37-,47+,48-,55+,57-,59+,60+,61-,62+,63-,64+,65+,67+,68-,70+,71+,79-,80-/m0/s1 CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C3OC4=CC=C(C=C4Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]4C(C=C2OC2=CC=C(C=C2Cl)[C@@H](O)[C@@H]2NC(=O)[C@H](NC4=O)C4=CC=C(O)C(=C4)C4=C(O)C(CNCP(O)(O)=O)=C(O)C=C4[C@H](NC2=O)C(O)=O)=C3)O[C@@H](C)[C@H]1O 68 2 ONUMZHGUFYIKPM-MXNFEBESSA-N 3806 C88H100Cl2N10O28 1816.71 777 4.25 -4.05 171500-79-1 572.51 4 dalbavancin 1 " -INDIGO-08151712122D 134146 0 0 0 0 0 0 0 0999 V2000 5.9551 -15.5868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2406 -15.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6695 -15.9982 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5242 -15.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2406 -16.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6695 -16.8232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3840 -15.5868 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8118 -15.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5242 -14.7618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5242 -17.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3840 -17.2368 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3840 -14.7618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0985 -15.9982 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0953 -15.5868 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8118 -16.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8118 -14.3483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2406 -14.3483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5242 -18.0618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3840 -18.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0985 -16.8232 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8129 -15.5868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0953 -16.9727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3829 -15.9982 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8118 -13.5233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9551 -14.7618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2406 -13.5233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0985 -18.4733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8129 -17.2368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3808 -17.3842 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8097 -17.3842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6684 -15.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0953 -13.1118 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5242 -13.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6746 -16.9604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9540 -15.9982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6684 -14.7618 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0953 -12.2869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3829 -13.5233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9601 -17.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9519 -14.3483 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3829 -14.3483 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8118 -11.8733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1986 -12.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2539 -16.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2375 -14.7618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9519 -13.5233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5262 -12.2869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8118 -11.0483 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4606 -17.3596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2395 -13.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6684 -13.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0953 -10.6369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5242 -10.6369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1669 -16.9338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4606 -18.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2395 -12.2869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6684 -12.2869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3829 -11.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0953 -9.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9970 -9.1404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4749 -11.8733 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9519 -11.8733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6684 -10.6369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3829 -9.3984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8200 -9.2141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5242 -6.0984 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9519 -11.0483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6684 -9.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0840 -8.5222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2406 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8118 -5.6869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9540 -9.3984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3829 -7.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2406 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9551 -6.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8118 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2416 -10.1005 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6684 -6.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0953 -6.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9551 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9551 -6.9234 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.6716 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5262 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0953 -4.4484 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9540 -9.6891 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2416 -10.9255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6684 -6.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0953 -6.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2089 -3.4945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6716 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3860 -6.0984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3829 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0953 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9540 -8.8640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6705 -10.1005 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9540 -11.3390 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3829 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9551 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8118 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6684 -8.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3849 -9.6891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6705 -10.9255 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9540 -12.1640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2406 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6716 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0973 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8118 -1.1484 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3829 -8.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6684 -7.6256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3849 -11.3390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6684 -12.5755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2395 -12.5755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2406 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3860 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6716 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0973 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0973 -8.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9551 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3829 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8118 -8.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5262 -8.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2406 -8.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9571 -8.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6716 -8.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3860 -8.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1004 -8.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8150 -8.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1004 -9.6891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8118 -10.2234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0953 -13.9368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5242 -5.2734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6684 -13.9368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0953 -5.2734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0953 -14.7618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 1 1 6 0 0 0 3 6 1 0 0 0 0 7 3 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 11 6 1 0 0 0 0 7 12 1 1 0 0 0 13 7 1 0 0 0 0 14 8 1 0 0 0 0 8 15 2 0 0 0 0 9 16 1 0 0 0 0 9 17 2 0 0 0 0 10 15 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 1 0 0 0 20 11 1 0 0 0 0 20 13 1 0 0 0 0 13 21 1 1 0 0 0 14 22 1 6 0 0 0 14 23 1 0 0 0 0 14134 1 6 0 0 0 16 24 2 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 19 27 1 0 0 0 0 20 28 1 6 0 0 0 22 29 1 0 0 0 0 22 30 2 0 0 0 0 23 31 1 0 0 0 0 32 24 1 0 0 0 0 24 33 1 0 0 0 0 26 33 2 0 0 0 0 29 34 1 0 0 0 0 31 35 2 0 0 0 0 36 31 1 0 0 0 0 32 37 1 0 0 0 0 32 38 1 0 0 0 0 32130 1 1 0 0 0 34 39 1 0 0 0 0 40 36 1 0 0 0 0 36 41 1 0 0 0 0 36132 1 1 0 0 0 37 42 1 0 0 0 0 38 41 1 0 0 0 0 38 43 2 0 0 0 0 39 44 1 0 0 0 0 40 45 1 6 0 0 0 40 46 1 0 0 0 0 42 47 2 0 0 0 0 48 42 1 0 0 0 0 44 49 1 0 0 0 0 46 50 2 0 0 0 0 46 51 1 0 0 0 0 48 52 1 0 0 0 0 48 53 1 0 0 0 0 48129 1 6 0 0 0 49 54 1 0 0 0 0 49 55 1 0 0 0 0 50 56 1 0 0 0 0 51 57 2 0 0 0 0 52 58 1 0 0 0 0 52 59 2 0 0 0 0 53 60 1 0 0 0 0 56 61 1 0 0 0 0 56 62 2 0 0 0 0 57 62 1 0 0 0 0 58 63 2 0 0 0 0 59 64 1 0 0 0 0 60 65 2 0 0 0 0 66 60 1 0 0 0 0 62 67 1 0 0 0 0 63 67 1 0 0 0 0 63 68 1 0 0 0 0 64 68 2 0 0 0 0 64 69 1 0 0 0 0 66 70 1 0 0 0 0 66 71 1 0 0 0 0 66131 1 6 0 0 0 68 72 1 0 0 0 0 69 73 1 0 0 0 0 70 74 1 0 0 0 0 70 75 2 0 0 0 0 71 76 1 0 0 0 0 73 78 1 0 0 0 0 73 79 2 0 0 0 0 74 80 2 0 0 0 0 75 81 1 0 0 0 0 75 82 1 0 0 0 0 76 83 2 0 0 0 0 84 76 1 0 0 0 0 77 72 1 6 0 0 0 85 77 1 0 0 0 0 77 86 1 0 0 0 0 78 87 2 0 0 0 0 79 88 1 0 0 0 0 80 89 1 0 0 0 0 80 90 1 0 0 0 0 82 90 2 0 0 0 0 82 91 1 0 0 0 0 84 92 1 0 0 0 0 84 93 1 0 0 0 0 84133 1 6 0 0 0 85 94 1 1 0 0 0 95 85 1 0 0 0 0 96 86 1 0 0 0 0 87 97 1 0 0 0 0 88 97 2 0 0 0 0 89 98 1 0 0 0 0 92 97 1 0 0 0 0 93 99 1 0 0 0 0 94100 1 0 0 0 0 95101 1 6 0 0 0 95102 1 0 0 0 0 102 96 1 0 0 0 0 96103 1 6 0 0 0 98104 1 0 0 0 0 98105 2 0 0 0 0 99106 2 0 0 0 0 107 99 1 0 0 0 0 100108 1 0 0 0 0 100109 2 0 0 0 0 102110 1 1 0 0 0 103111 1 0 0 0 0 103112 2 0 0 0 0 104113 2 0 0 0 0 105114 1 0 0 0 0 105115 1 0 0 0 0 107113 1 0 0 0 0 107116 1 6 0 0 0 108117 1 0 0 0 0 113118 1 0 0 0 0 115118 2 0 0 0 0 116119 1 0 0 0 0 117120 1 0 0 0 0 120121 1 0 0 0 0 121122 1 0 0 0 0 122123 1 0 0 0 0 123124 1 0 0 0 0 124125 1 0 0 0 0 125126 1 0 0 0 0 126127 1 0 0 0 0 126128 1 0 0 0 0 M END " Dalbavancin, a semisynthetic lipoglycopeptide, interferes with cell wall synthesis by binding to the D-alanyl-D-alanine terminus of the stem pentapeptide in nascent cell wall peptidoglycan, thus preventing cross-linking. Dalbavancin is bactericidal in vitro against Staphylococcus aureus and Streptococcus pyogenes at concentrations similar to those sustained throughout treatment in humans treated according to the recommended dosage regimen. f 42 37 9 0 2 9 22 NA 38 21 InChI=1S/C88H100Cl2N10O28/c1-38(2)13-10-8-6-7-9-11-14-61(106)94-70-73(109)75(111)78(86(120)121)128-87(70)127-77-58-31-43-32-59(77)124-55-24-19-42(29-50(55)89)71(107)69-85(119)98-67(80(114)92-25-12-26-100(4)5)48-33-44(102)34-57(125-88-76(112)74(110)72(108)60(37-101)126-88)62(48)47-28-40(17-22-52(47)103)65(82(116)99-69)95-83(117)66(43)96-84(118)68-49-35-46(36-54(105)63(49)90)123-56-30-41(18-23-53(56)104)64(91-3)81(115)93-51(79(113)97-68)27-39-15-20-45(122-58)21-16-39/h15-24,28-36,38,51,60,64-76,78,87-88,91,101-105,107-112H,6-14,25-27,37H2,1-5H3,(H,92,114)(H,93,115)(H,94,106)(H,95,117)(H,96,118)(H,97,113)(H,98,119)(H,99,116)(H,120,121)/t51-,60-,64-,65-,66-,67+,68+,69+,70-,71-,72-,73-,74+,75+,76+,78+,87-,88+/m1/s1 CN[C@@H]1C2=CC(OC3=CC([C@@H]4NC(=O)[C@@H](CC5=CC=C(OC6=C(O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7NC(=O)CCCCCCCCC(C)C)C(O)=O)C7=CC(=C6)[C@@H](NC4=O)C(=O)N[C@@H]4C6=CC(=C(O)C=C6)C6=C(O[C@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]8O)C=C(O)C=C6[C@H](NC(=O)[C@@H](NC4=O)[C@H](O)C4=CC(Cl)=C(O7)C=C4)C(=O)NCCCN(C)C)C=C5)NC1=O)=C(Cl)C(O)=C3)=C(O)C=C2 88 1 KGPGQDLTDHGEGT-SZUNQUCBSA-N 3808 C99H155N29O21S 2119.57 139 -8.89000034332275 -4.86 34765-96-3 826.16 3 alsactide -actide " -INDIGO-08151712122D 150155 0 0 0 0 0 0 0 0999 V2000 33.6277 4.1378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8387 4.3790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2608 4.8613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.0795 4.7809 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0839 3.8967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9026 3.8163 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.9070 2.9321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.7258 2.8517 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.7301 1.9675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.5489 1.8871 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5532 1.0029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3466 -0.1225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6348 0.0743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5179 -0.4578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7497 -1.7376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6329 -2.2698 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8647 -3.5496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7478 -4.0817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2746 -4.7575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4528 -4.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0204 -5.3615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8422 -5.2897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3154 -5.9655 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2310 4.7005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.8133 3.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6023 3.0929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7880 2.2890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8641 5.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2564 5.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0708 6.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2818 6.7905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0962 7.5944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6995 8.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5139 8.9609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.4885 7.9159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6741 7.1121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6531 5.1828 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 31.6785 6.2278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.8685 4.5398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2862 5.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4972 6.1475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4718 5.1025 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 30.0541 3.7359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.6872 4.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0585 2.8517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6618 3.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4762 4.2182 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.0331 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2442 2.0479 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 27.5016 5.2632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.6916 3.5752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1093 4.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3203 5.1828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1347 5.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3457 6.2278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7380 6.5494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2949 4.1378 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.8773 2.7713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5104 3.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4850 2.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8816 1.8871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0718 2.0444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6719 1.3229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.2345 0.7195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9822 1.0682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.2993 3.2536 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.3247 4.2986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5147 2.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1899 3.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5141 4.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7664 4.1195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0906 4.5927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1624 5.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9101 5.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5859 5.2901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1181 3.1732 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.7004 1.8067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3335 2.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3081 1.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7047 0.9225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8904 0.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2871 -0.4441 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.4727 -1.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2617 -1.4891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.8694 -1.8106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.1224 2.2890 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.6558 3.2896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3378 1.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7555 3.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3589 3.5752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1687 3.4178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5686 4.1394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.0059 4.7427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2583 4.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5824 4.8672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6543 5.6890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4020 6.0377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0778 5.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9412 2.2086 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.5235 0.8421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1566 1.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9455 1.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9709 2.3694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1609 0.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6040 3.0929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7897 2.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5786 2.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7643 1.2440 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.6294 4.1378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8151 3.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3720 0.9225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9835 -0.6733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8054 -0.7452 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.2303 -1.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0342 -1.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1060 -0.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5104 -1.3492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3398 -0.5297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9374 1.5697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8129 0.1462 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6424 0.9657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4642 0.8939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6885 -1.2773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2229 -1.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0448 -1.1336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8742 -0.3141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4547 -2.3416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4086 -0.0986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7573 -0.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5792 -0.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9279 -1.6658 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2380 0.7210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5867 -0.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8034 -3.0893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3378 -2.8737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2134 -4.2973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0353 -4.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5084 -3.6933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1597 -2.9456 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0890 -5.7208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7402 -4.9731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9891 -2.1261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5697 -4.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5235 -1.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8722 -2.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6941 -2.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0428 -3.4777 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3530 -1.0910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7017 -1.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9184 -4.9012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 28 3 1 0 0 0 0 39 4 1 0 0 0 0 44 5 1 0 0 0 0 51 6 1 0 0 0 0 59 7 1 0 0 0 0 68 8 1 0 0 0 0 78 9 1 0 0 0 0 88 10 1 0 0 0 0 101 11 1 0 0 0 0 104 12 1 0 0 0 0 112 13 1 0 0 0 0 118 14 1 0 0 0 0 124 15 1 0 0 0 0 127 16 1 0 0 0 0 135 17 1 0 0 0 0 143 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 1 24 2 0 0 0 0 1 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 37 2 1 6 0 0 0 37 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 2 0 0 0 0 30 36 1 0 0 0 0 37 28 1 0 0 0 0 28 38 2 0 0 0 0 42 3 1 6 0 0 0 42 40 1 0 0 0 0 40 41 1 0 0 0 0 42 39 1 0 0 0 0 39 43 2 0 0 0 0 48 49 1 0 0 0 0 49 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 4 1 1 0 0 0 47 44 1 0 0 0 0 44 50 2 0 0 0 0 57 5 1 6 0 0 0 57 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 2 0 0 0 0 57 51 1 0 0 0 0 51 58 2 0 0 0 0 66 6 1 1 0 0 0 66 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 61 65 1 0 0 0 0 66 59 1 0 0 0 0 59 67 2 0 0 0 0 76 7 1 6 0 0 0 76 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 2 0 0 0 0 71 72 1 0 0 0 0 72 73 2 0 0 0 0 73 74 1 0 0 0 0 74 75 2 0 0 0 0 70 75 1 0 0 0 0 76 68 1 0 0 0 0 68 77 2 0 0 0 0 86 8 1 1 0 0 0 86 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 83 85 2 0 0 0 0 86 78 1 0 0 0 0 78 87 2 0 0 0 0 99 9 1 6 0 0 0 99 89 1 0 0 0 0 89 90 1 0 0 0 0 90 91 2 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 2 0 0 0 0 90 94 1 0 0 0 0 94 95 1 0 0 0 0 95 96 2 0 0 0 0 96 97 1 0 0 0 0 97 98 2 0 0 0 0 93 98 1 0 0 0 0 99 88 1 0 0 0 0 88100 2 0 0 0 0 10102 1 0 0 0 0 102101 1 0 0 0 0 101103 2 0 0 0 0 109110 1 0 0 0 0 110105 1 0 0 0 0 105106 1 0 0 0 0 106107 1 0 0 0 0 107108 1 0 0 0 0 108 11 1 6 0 0 0 108104 1 0 0 0 0 104111 2 0 0 0 0 117112 2 0 0 0 0 113112 1 1 0 0 0 113114 1 0 0 0 0 114115 1 0 0 0 0 115116 1 0 0 0 0 116 12 1 0 0 0 0 113 12 1 0 0 0 0 121122 1 0 0 0 0 122119 1 0 0 0 0 122120 1 0 0 0 0 120 13 1 6 0 0 0 120118 1 0 0 0 0 118123 2 0 0 0 0 14125 1 0 0 0 0 125124 1 0 0 0 0 124126 2 0 0 0 0 132133 1 0 0 0 0 133128 1 0 0 0 0 128129 1 0 0 0 0 129130 1 0 0 0 0 130131 1 0 0 0 0 131 15 1 6 0 0 0 131127 1 0 0 0 0 127134 2 0 0 0 0 140141 1 0 0 0 0 141136 1 0 0 0 0 136137 1 0 0 0 0 137138 1 0 0 0 0 138139 1 0 0 0 0 139 16 1 1 0 0 0 139135 1 0 0 0 0 135142 2 0 0 0 0 148149 1 0 0 0 0 149144 1 0 0 0 0 144145 1 0 0 0 0 145146 1 0 0 0 0 146147 1 0 0 0 0 147 17 1 6 0 0 0 147143 1 0 0 0 0 143150 2 0 0 0 0 M END " f 23 57 19 0 0 19 73 NA 50 30 InChI=1S/C99H155N29O21S/c1-59(2)84(97(148)113-56-81(132)115-68(26-10-14-40-101)87(138)119-69(27-11-15-41-102)88(139)118-67(25-9-13-39-100)85(136)109-45-18-17-43-104)127-96(147)79-30-20-47-128(79)98(149)73(28-12-16-42-103)116-82(133)55-112-86(137)76(51-62-53-111-66-24-8-7-23-65(62)66)124-89(140)70(29-19-46-110-99(106)107)120-93(144)75(49-60-21-5-4-6-22-60)123-94(145)77(52-63-54-108-58-114-63)125-90(141)71(35-36-83(134)135)121-91(142)72(38-48-150-3)122-95(146)78(57-129)126-92(143)74(117-80(131)37-44-105)50-61-31-33-64(130)34-32-61/h4-8,21-24,31-34,53-54,58-59,67-79,84,111,129-130H,9-20,25-30,35-52,55-57,100-105H2,1-3H3,(H,108,114)(H,109,136)(H,112,137)(H,113,148)(H,115,132)(H,116,133)(H,117,131)(H,118,139)(H,119,138)(H,120,144)(H,121,142)(H,122,146)(H,123,145)(H,124,140)(H,125,141)(H,126,143)(H,127,147)(H,134,135)(H4,106,107,110)/t67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,84-/m0/s1 CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)CCN)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCCCCN 68 DIDCGVRALANKIU-OTEFFYEFSA-N 3809 C98H138N24O33 2180.317 385 -4.67 128270-60-0 901.57 3 bivalirudin 18 -irudin " -INDIGO-08151712122D 156161 0 0 0 0 0 0 0 0999 V2000 33.5956 6.7521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 32.8562 6.3862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.4372 4.2822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.4480 3.3696 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.6232 3.1878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.8920 1.3805 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4132 0.6486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.2478 0.3742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.1352 0.9231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.9697 0.6486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.8571 1.1975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6917 0.9231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5791 1.4719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.0474 -0.0832 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.9348 0.4657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.7694 0.1912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.6568 0.7401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.2369 -0.9310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.3677 -3.1098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.2978 -5.0844 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.4287 -7.2633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.3810 -8.2394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.4900 5.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0640 5.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3774 5.6544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6380 5.2885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8034 5.5629 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 34.2294 5.4714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7436 6.9351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4302 6.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9514 5.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0042 6.5692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8715 3.9597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0722 3.7556 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 33.7676 2.9889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9443 3.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7401 3.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0944 4.7541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.8239 2.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4702 4.3681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.2695 4.5723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.4924 5.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.2917 5.5708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.5146 6.3652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.3139 6.5693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.9381 6.9553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.2474 3.5738 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 36.6010 2.1893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.2054 1.8379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.2582 2.6612 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 38.9553 3.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.7512 3.9017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.9279 3.9545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.4660 1.4719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.0998 0.1912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.8392 0.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.0470 -0.6321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.9872 0.7401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.6738 0.2827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0400 1.5634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.8218 0.4657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5612 0.8316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7689 -0.3576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.7091 1.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3957 0.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7620 1.8379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.5437 0.7401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3359 1.9293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6494 2.3867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7022 3.2100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.9099 2.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2831 1.1060 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.4909 -0.0832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.4311 1.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1177 0.8316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4839 2.1123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.2657 1.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0579 2.2038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3713 2.6612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4241 3.4845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.6319 2.2953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.0051 1.3805 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.2129 0.1912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7869 0.2827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1531 1.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2059 2.3867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5193 2.8441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5721 3.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3115 4.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9981 3.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9453 2.7526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8397 1.1060 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 24.4735 -0.1747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.6214 0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4137 1.1975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7271 1.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7799 2.4782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1630 3.2089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.0933 2.9356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3609 0.3742 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.5686 -0.8150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5088 0.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1426 -0.7235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4032 -1.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3504 -1.9128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0370 -2.3702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6110 -2.2787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1954 0.0998 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.5616 1.3805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3434 0.2827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1356 1.4719 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.4490 1.9293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0828 0.6486 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.9279 2.6612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8750 1.8379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2906 -0.5406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6604 -0.3408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8832 0.4535 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.3715 1.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8289 1.7873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6233 1.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8610 -0.5450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5905 -2.3155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2147 -1.9295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9919 -2.7238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1925 -2.9280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9697 -3.7224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6160 -2.3379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0140 -1.7253 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.3899 -2.1113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7213 -4.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7435 -3.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3200 -4.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1193 -3.8817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3422 -3.0874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6958 -4.4719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9442 -3.7000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.9220 -4.6985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6515 -6.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2757 -6.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0528 -6.8773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6293 -7.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4065 -8.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6072 -8.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3843 -9.2603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0307 -7.8758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2535 -7.0815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0750 -5.8788 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.4508 -6.2647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8045 -7.6492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1360 -10.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7823 -8.6478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0052 -7.8534 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.1582 -9.0337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3588 -9.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0273 -6.8549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 23 3 1 0 0 0 0 33 4 1 0 0 0 0 39 5 1 0 0 0 0 49 6 1 0 0 0 0 55 7 1 0 0 0 0 58 8 1 0 0 0 0 61 9 1 0 0 0 0 64 10 1 0 0 0 0 67 11 1 0 0 0 0 74 12 1 0 0 0 0 77 13 1 0 0 0 0 84 14 1 0 0 0 0 94 15 1 0 0 0 0 102 16 1 0 0 0 0 110 17 1 0 0 0 0 117 18 1 0 0 0 0 123 19 1 0 0 0 0 131 20 1 0 0 0 0 139 21 1 0 0 0 0 150 22 1 0 0 0 0 27 2 1 1 0 0 0 27 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 31 1 0 0 0 0 31 32 2 0 0 0 0 32 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 27 23 1 0 0 0 0 23 28 2 0 0 0 0 38 33 2 0 0 0 0 34 33 1 6 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 3 1 0 0 0 0 34 3 1 0 0 0 0 47 4 1 1 0 0 0 47 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 2 0 0 0 0 47 39 1 0 0 0 0 39 48 2 0 0 0 0 54 49 2 0 0 0 0 50 49 1 1 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 5 1 0 0 0 0 50 5 1 0 0 0 0 6 56 1 0 0 0 0 56 55 1 0 0 0 0 55 57 2 0 0 0 0 7 59 1 0 0 0 0 59 58 1 0 0 0 0 58 60 2 0 0 0 0 8 62 1 0 0 0 0 62 61 1 0 0 0 0 61 63 2 0 0 0 0 9 65 1 0 0 0 0 65 64 1 0 0 0 0 64 66 2 0 0 0 0 72 10 1 6 0 0 0 72 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 69 71 2 0 0 0 0 72 67 1 0 0 0 0 67 73 2 0 0 0 0 11 75 1 0 0 0 0 75 74 1 0 0 0 0 74 76 2 0 0 0 0 82 12 1 6 0 0 0 82 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 79 81 2 0 0 0 0 82 77 1 0 0 0 0 77 83 2 0 0 0 0 92 13 1 6 0 0 0 92 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 2 0 0 0 0 87 88 1 0 0 0 0 88 89 2 0 0 0 0 89 90 1 0 0 0 0 90 91 2 0 0 0 0 86 91 1 0 0 0 0 92 84 1 0 0 0 0 84 93 2 0 0 0 0 100 14 1 6 0 0 0 100 95 1 0 0 0 0 95 96 1 0 0 0 0 96 97 1 0 0 0 0 97 98 1 0 0 0 0 97 99 2 0 0 0 0 100 94 1 0 0 0 0 94101 2 0 0 0 0 108 15 1 1 0 0 0 108103 1 0 0 0 0 103104 1 0 0 0 0 104105 1 0 0 0 0 105106 1 0 0 0 0 105107 2 0 0 0 0 108102 1 0 0 0 0 102109 2 0 0 0 0 114115 1 0 0 0 0 115111 1 0 0 0 0 111112 1 1 0 0 0 111113 1 0 0 0 0 113 16 1 6 0 0 0 113110 1 0 0 0 0 110116 2 0 0 0 0 122117 2 0 0 0 0 118117 1 6 0 0 0 118119 1 0 0 0 0 119120 1 0 0 0 0 120121 1 0 0 0 0 121 17 1 0 0 0 0 118 17 1 0 0 0 0 129 18 1 6 0 0 0 129124 1 0 0 0 0 124125 1 0 0 0 0 125126 1 0 0 0 0 126127 1 0 0 0 0 126128 2 0 0 0 0 129123 1 0 0 0 0 123130 2 0 0 0 0 137 19 1 1 0 0 0 137132 1 0 0 0 0 132133 1 0 0 0 0 133134 1 0 0 0 0 134135 1 0 0 0 0 134136 2 0 0 0 0 137131 1 0 0 0 0 131138 2 0 0 0 0 148 20 1 6 0 0 0 148140 1 0 0 0 0 140141 1 0 0 0 0 141142 2 0 0 0 0 142143 1 0 0 0 0 143144 2 0 0 0 0 144145 1 0 0 0 0 144146 1 0 0 0 0 146147 2 0 0 0 0 141147 1 0 0 0 0 148139 1 0 0 0 0 139149 2 0 0 0 0 154155 1 0 0 0 0 155151 1 0 0 0 0 155152 1 0 0 0 0 152153 1 0 0 0 0 153 21 1 6 0 0 0 153150 1 0 0 0 0 150156 2 0 0 0 0 M END " designed to bind to the alpha-thrombin catalytic site and anion-binding exosite for fibrin(ogen) recognition f 18 53 27 0 0 27 66 NA 57 28 InChI=1S/C98H138N24O33/c1-5-52(4)82(96(153)122-39-15-23-70(122)92(149)114-60(30-34-79(134)135)85(142)111-59(29-33-78(132)133)86(143)116-64(43-55-24-26-56(123)27-25-55)89(146)118-67(97(154)155)40-51(2)3)119-87(144)61(31-35-80(136)137)112-84(141)58(28-32-77(130)131)113-88(145)63(42-54-18-10-7-11-19-54)117-90(147)66(45-81(138)139)110-76(129)50-107-83(140)65(44-71(100)124)109-75(128)49-106-73(126)47-104-72(125)46-105-74(127)48-108-91(148)68-21-13-38-121(68)95(152)62(20-12-36-103-98(101)102)115-93(150)69-22-14-37-120(69)94(151)57(99)41-53-16-8-6-9-17-53/h6-11,16-19,24-27,51-52,57-70,82,123H,5,12-15,20-23,28-50,99H2,1-4H3,(H2,100,124)(H,104,125)(H,105,127)(H,106,126)(H,107,140)(H,108,148)(H,109,128)(H,110,129)(H,111,142)(H,112,141)(H,113,145)(H,114,149)(H,115,150)(H,116,143)(H,117,147)(H,118,146)(H,119,144)(H,130,131)(H,132,133)(H,134,135)(H,136,137)(H,138,139)(H,154,155)(H4,101,102,103)/t52-,57+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,82-/m0/s1 CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(O)=O 77 17 OIRCOABEOLEUMC-GEJPAHFPSA-N 5011 C32H34N4O6 570.646 5220 2.82500004768372 -3.4 916072-89-4 141.18 1 naldemedine 3 nal- " -INDIGO-08151712122D 44 51 0 0 0 0 0 0 0 0999 V2000 49.2325 52.6042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 49.2325 51.7789 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 48.8188 51.0723 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 47.9936 51.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.5820 50.3639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.3806 49.7947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 49.2325 50.3639 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 50.0577 50.3639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.4693 51.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.0577 51.7789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.1860 51.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.9007 51.0723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 52.6153 51.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.0269 52.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.2017 52.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.3300 51.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.0118 51.5761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 54.6673 51.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.3989 50.3003 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 53.5676 50.3003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 55.3819 51.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.3819 52.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.0966 52.7228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.8112 52.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.8112 51.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.0966 51.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.1860 52.3091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 50.4571 49.6430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 49.2325 49.5386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 46.7568 50.3639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.3431 49.6492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46.3431 51.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.7568 51.7789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.5820 51.7789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.9936 52.4874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.8188 52.4874 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 49.2304 53.2041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 48.4052 53.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.4093 51.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.9451 53.6157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.6597 53.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.6597 52.3706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.3723 52.7884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.8188 51.6622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 36 2 1 0 0 0 0 3 4 1 6 0 0 0 3 7 1 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 34 2 0 0 0 0 5 6 1 0 0 0 0 5 30 2 0 0 0 0 7 6 1 0 0 0 0 7 8 1 0 0 0 0 7 29 1 1 0 0 0 8 28 1 0 0 0 0 9 8 2 0 0 0 0 9 11 1 0 0 0 0 10 9 1 0 0 0 0 11 12 1 0 0 0 0 11 27 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 20 19 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 25 24 1 0 0 0 0 26 25 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 33 32 2 0 0 0 0 34 33 1 0 0 0 0 35 34 1 0 0 0 0 36 35 1 0 0 0 0 36 37 1 0 0 0 0 36 44 1 6 0 0 0 37 38 1 0 0 0 0 37 40 1 0 0 0 0 39 38 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 42 43 1 0 0 0 0 M END " Naldemedine is an opioid antagonist with binding affinities for mu-, delta-, and kappa-opioid receptors. Naldemedine functions as a peripherally-acting mu-opioid receptor antagonist in tissues such as the gastrointestinal tract, thereby decreasing the constipating effects of opioids. f 14 15 3 0 0 1 6 NA 10 4 InChI=1S/C32H34N4O6/c1-30(2,29-33-27(35-42-29)18-6-4-3-5-7-18)34-28(39)20-15-32(40)22-14-19-10-11-21(37)25-23(19)31(32,26(41-25)24(20)38)12-13-36(22)16-17-8-9-17/h3-7,10-11,17,22,26,37-38,40H,8-9,12-16H2,1-2H3,(H,34,39)/t22-,26+,31+,32-/m1/s1 CC(C)(NC(=O)C1=C(O)[C@@H]2OC3=C(O)C=CC4=C3[C@@]22CCN(CC3CC3)[C@H](C4)[C@]2(O)C1)C1=NC(=NO1)C1=CC=CC=C1 38 3 AXQACEQYCPKDMV-RZAWKFBISA-N ONP 3810 C102H172N36O32S7 2639.14 2878 -3.05 107452-89-1 1133.84 3 ziconotide 6 -tide " -INDIGO-08151712122D 178181 0 0 0 0 0 0 0 0999 V2000 24.1749 -3.2282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.5409 -2.7003 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.8479 -4.6616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.3358 -6.3670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0060 -4.6172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1949 -3.4318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.7825 -1.4943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.9169 0.7190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.2583 2.0011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0880 1.0345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.5632 -1.0040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3241 -2.2371 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0274 -0.4258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0855 2.0485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7114 3.7323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0334 3.7394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.7243 1.6800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5223 -0.1233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.4292 1.6743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.4951 4.1989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0990 6.1842 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.4619 5.1527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0457 5.5264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6638 6.2438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.1346 4.3190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.9606 2.0335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.4835 2.2539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.8203 -3.8189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5221 -1.3326 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 22.9863 -2.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7757 -2.9821 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.5244 -3.9919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5370 -6.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5408 -5.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3419 -5.6252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1993 -5.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0312 -5.4731 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.0920 -5.6696 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.8624 -5.3746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1922 -6.9536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5061 -5.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0958 -6.0212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8252 -5.8114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.6396 -3.9056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3437 -6.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0342 -5.4335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0754 -5.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7710 -4.2793 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.2667 -7.4418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.1443 -6.6259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2221 -4.6396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.2049 -2.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7744 -2.8207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8349 -2.9019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5955 -0.0561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3644 -0.5985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1708 -0.7659 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 31.3990 -0.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.1098 1.9653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4784 1.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6041 1.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7438 1.3857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8441 1.5613 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 34.8570 2.0224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.0459 2.1731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5822 2.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.5672 1.8603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1759 4.2758 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 28.1162 3.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4168 2.3650 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 26.9829 2.3594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.3952 -0.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1014 -0.4338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5954 0.2872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.7037 0.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 26.7305 -1.1154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.4983 -2.4070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7917 -2.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9730 -2.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0329 -2.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0555 -2.6431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.1755 -2.5332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3909 -2.8303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.4751 -2.0144 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0733 -1.6976 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 24.9603 -3.1828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.5803 -1.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1982 -3.9224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1826 -2.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0104 -1.7665 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 27.3783 -4.5765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0528 -3.6415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0433 -1.9169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.3281 1.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6795 -1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1749 -0.0820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3015 0.3685 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 30.5363 -2.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7535 -2.0267 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 28.8861 0.5296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.6445 3.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5718 2.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1172 3.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8445 3.8842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3824 4.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1595 4.4684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6346 5.2604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.4658 3.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9279 2.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7219 2.7973 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.1522 4.5257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.0349 3.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7454 2.7265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5702 2.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2488 2.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.8035 1.3471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.8854 3.6301 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.9216 4.5759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.0743 2.4567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5557 3.9339 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 23.4995 3.7039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2723 3.2992 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 24.5285 1.8840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.8394 0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5147 -0.4940 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 22.7226 0.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2986 0.9487 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.6985 -0.4957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7819 0.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1451 -0.0799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.0945 0.4806 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.2923 0.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2916 0.2920 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 26.6303 0.7004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.6116 3.2753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6966 2.4495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1334 2.5272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4045 5.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8513 5.8856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0509 5.8547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7244 5.0095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 27.5094 5.5408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.8461 5.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3079 5.3095 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 28.6603 6.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9503 6.0845 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.3617 6.5579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7632 4.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7895 4.6215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7734 4.2484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8362 4.3639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7896 4.2508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.5871 4.6215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9295 5.3915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.4197 4.3358 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6899 4.7673 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 26.9705 4.9044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.4955 6.4273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5993 7.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2731 7.9989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.3354 6.1646 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.1424 7.2852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4385 5.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9413 5.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7764 5.7710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5631 2.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7946 3.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0446 3.7551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5887 2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9094 3.4074 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 26.3956 3.4755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.5118 3.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6200 1.7480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3034 1.9382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7165 3.7310 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 21.1236 3.1033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1622 2.2576 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.9216 1.1367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 28 3 1 0 0 0 0 33 4 1 0 0 0 0 41 5 1 0 0 0 0 44 6 1 0 0 0 0 52 7 1 0 0 0 0 55 8 1 0 0 0 0 59 9 1 0 0 0 0 67 10 1 0 0 0 0 72 11 1 0 0 0 0 77 12 1 0 0 0 0 87 13 1 0 0 0 0 94 14 1 0 0 0 0 101 15 1 0 0 0 0 112 16 1 0 0 0 0 119 17 1 0 0 0 0 124 18 1 0 0 0 0 129 19 1 0 0 0 0 135 20 1 0 0 0 0 138 21 1 0 0 0 0 143 22 1 0 0 0 0 148 23 1 0 0 0 0 158 24 1 0 0 0 0 163 25 1 0 0 0 0 166 26 1 0 0 0 0 174 27 1 0 0 0 0 125 29 1 0 0 0 0 120175 1 0 0 0 0 144 68 1 0 0 0 0 31 2 1 1 0 0 0 31 30 1 0 0 0 0 30 29 1 0 0 0 0 31 28 1 0 0 0 0 28 32 2 0 0 0 0 38 39 1 0 0 0 0 39 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 3 1 6 0 0 0 37 33 1 0 0 0 0 33 40 2 0 0 0 0 4 42 1 0 0 0 0 42 41 1 0 0 0 0 41 43 2 0 0 0 0 49 50 1 0 0 0 0 50 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 5 1 6 0 0 0 48 44 1 0 0 0 0 44 51 2 0 0 0 0 6 53 1 0 0 0 0 53 52 1 0 0 0 0 52 54 2 0 0 0 0 56 57 1 0 0 0 0 57 7 1 1 0 0 0 57 55 1 0 0 0 0 55 58 2 0 0 0 0 64 65 1 0 0 0 0 65 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 8 1 6 0 0 0 63 59 1 0 0 0 0 59 66 2 0 0 0 0 70 9 1 6 0 0 0 70 69 1 0 0 0 0 69 68 1 0 0 0 0 70 67 1 0 0 0 0 67 71 2 0 0 0 0 75 10 1 6 0 0 0 75 73 1 0 0 0 0 73 74 1 0 0 0 0 75 72 1 0 0 0 0 72 76 2 0 0 0 0 85 11 1 6 0 0 0 85 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 82 84 2 0 0 0 0 85 77 1 0 0 0 0 77 86 2 0 0 0 0 91 92 1 0 0 0 0 92 88 1 0 0 0 0 92 89 1 0 0 0 0 89 90 1 0 0 0 0 90 12 1 6 0 0 0 90 87 1 0 0 0 0 87 93 2 0 0 0 0 98 99 1 0 0 0 0 99 95 1 0 0 0 0 95 96 1 0 0 0 0 96 97 1 0 0 0 0 97 13 1 6 0 0 0 97 94 1 0 0 0 0 94100 2 0 0 0 0 110 14 1 6 0 0 0 110102 1 0 0 0 0 102103 1 0 0 0 0 103104 2 0 0 0 0 104105 1 0 0 0 0 105106 2 0 0 0 0 106107 1 0 0 0 0 106108 1 0 0 0 0 108109 2 0 0 0 0 103109 1 0 0 0 0 110101 1 0 0 0 0 101111 2 0 0 0 0 117 15 1 1 0 0 0 117113 1 0 0 0 0 113114 1 0 0 0 0 114115 1 0 0 0 0 114116 2 0 0 0 0 117112 1 0 0 0 0 112118 2 0 0 0 0 122 16 1 6 0 0 0 122121 1 0 0 0 0 121120 1 0 0 0 0 122119 1 0 0 0 0 119123 2 0 0 0 0 127 17 1 6 0 0 0 127126 1 0 0 0 0 126125 1 0 0 0 0 127124 1 0 0 0 0 124128 2 0 0 0 0 132133 1 0 0 0 0 133130 1 6 0 0 0 133131 1 0 0 0 0 131 18 1 1 0 0 0 131129 1 0 0 0 0 129134 2 0 0 0 0 19136 1 0 0 0 0 136135 1 0 0 0 0 135137 2 0 0 0 0 141 20 1 1 0 0 0 141139 1 0 0 0 0 139140 1 0 0 0 0 141138 1 0 0 0 0 138142 2 0 0 0 0 146 21 1 1 0 0 0 146145 1 0 0 0 0 145144 1 0 0 0 0 146143 1 0 0 0 0 143147 2 0 0 0 0 156 22 1 6 0 0 0 156149 1 0 0 0 0 149150 1 0 0 0 0 150151 1 0 0 0 0 151152 1 0 0 0 0 152153 1 0 0 0 0 153154 1 0 0 0 0 153155 2 0 0 0 0 156148 1 0 0 0 0 148157 2 0 0 0 0 161 23 1 6 0 0 0 161159 1 0 0 0 0 159160 1 0 0 0 0 161158 1 0 0 0 0 158162 2 0 0 0 0 24164 1 0 0 0 0 164163 1 0 0 0 0 163165 2 0 0 0 0 171172 1 0 0 0 0 172167 1 0 0 0 0 167168 1 0 0 0 0 168169 1 0 0 0 0 169170 1 0 0 0 0 170 25 1 1 0 0 0 170166 1 0 0 0 0 166173 2 0 0 0 0 177 26 1 6 0 0 0 177176 1 0 0 0 0 176175 1 0 0 0 0 177174 1 0 0 0 0 174178 2 0 0 0 0 M END " Ziconotide binds to N-type calcium channels located on the primary nociceptive (A-delta and C) afferent nerves in the superficial layers (Rexed laminae I and II) of the dorsal horn in the spinal cord. Although the mechanism of action of ziconotide has not been established in humans, results in animals suggest that its binding blocks N-type calcium channels, which leads to a blockade of excitatory neurotransmitter release from the primary afferent nerve terminals and antinociception. f 6 68 28 0 0 28 38 NA 68 42 InChI=1S/C102H172N36O32S7/c1-50(2)34-63-91(161)127-62(26-33-171-5)90(160)129-64(35-53-22-24-54(143)25-23-53)92(162)130-65(36-78(148)149)93(163)135-72-48-175-173-45-69(80(108)150)133-86(156)58(18-8-12-29-105)121-76(146)39-117-85(155)66(41-139)131-88(158)61(21-15-32-114-102(111)112)126-96(166)70-46-176-177-47-71(97(167)132-68(43-141)95(165)125-60(87(157)128-63)20-14-31-113-101(109)110)134-89(159)59(19-9-13-30-106)123-81(151)51(3)119-74(144)37-115-83(153)56(16-6-10-27-103)120-75(145)38-116-84(154)57(17-7-11-28-104)124-82(152)55(107)44-172-174-49-73(137-98(72)168)99(169)138-79(52(4)142)100(170)118-40-77(147)122-67(42-140)94(164)136-70/h22-25,50-52,55-73,79,139-143H,6-21,26-49,103-107H2,1-5H3,(H2,108,150)(H,115,153)(H,116,154)(H,117,155)(H,118,170)(H,119,144)(H,120,145)(H,121,146)(H,122,147)(H,123,151)(H,124,152)(H,125,165)(H,126,166)(H,127,161)(H,128,157)(H,129,160)(H,130,162)(H,131,158)(H,132,167)(H,133,156)(H,134,159)(H,135,163)(H,136,164)(H,137,168)(H,138,169)(H,148,149)(H4,109,110,113)(H4,111,112,114)/t51-,52+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,79-/m0/s1 CSCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CSSC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC3=O)C(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC1=O)[C@@H](C)O 87 2 BPKIMPVREBSLAJ-QTBYCLKRSA-N 3811 C130H220N44O40 3039.458 2548 -4.76 108153-74-8 1401.22 3 secretin human 2 " -INDIGO-08151712122D 215216 0 0 0 0 0 0 0 0999 V2000 51.5555 3.7602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 50.9806 4.3519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 50.5306 2.7644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 50.6556 0.5852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 51.5805 -1.3919 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 51.7055 -3.5711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 52.6303 -5.5482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 51.0306 -5.9523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 48.8559 -5.7647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 46.9062 -4.7833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 44.7315 -4.5957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 42.7818 -3.6144 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 40.6072 -3.4268 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.6575 -2.4454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.4828 -2.2578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.5331 -1.2765 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.3584 -1.0888 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.4087 -0.1075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2340 0.0801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2843 1.0615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.1097 1.2491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.1600 2.2304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.9853 2.4180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.0356 3.3994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.8609 3.5870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9112 4.5683 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7366 4.7559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7869 5.7373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6370 6.9207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 49.9557 3.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.6058 4.7415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.8307 5.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.3208 6.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.7801 6.8692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 50.5738 6.6442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.6051 5.8198 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 50.1807 4.1498 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 49.1558 3.1540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 50.8806 1.3790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.5058 1.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.9309 2.3603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 50.3057 1.9706 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 51.6805 1.5810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 51.0056 -0.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.0304 0.1956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.6053 -0.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.4052 -0.1941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 52.3804 -1.1899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 51.2305 -0.0065 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 50.2057 -1.0023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 51.9304 -2.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.3555 -2.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.7303 -2.5753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 52.0554 -4.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.3052 -3.1670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 52.2804 -4.1628 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 53.6552 -4.5524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.0802 -3.9607 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 51.2555 -5.1585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 51.6055 -6.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.9803 -6.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.7801 -6.7316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.0051 -5.9378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.8050 -5.7358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.3799 -6.3275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.1549 -7.1212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.3551 -7.3233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.4053 -6.3419 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 51.3805 -7.3377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 49.6558 -5.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.2058 -7.1501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 50.2307 -6.1543 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 50.5806 -7.5397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.0057 -6.9481 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 49.8807 -4.7689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47.4811 -5.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.5059 -4.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.9310 -3.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48.2810 -5.1730 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 47.2561 -6.1687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 45.5314 -4.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.8813 -5.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.0815 -5.9811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.8565 -6.7749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.4314 -7.3666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44.0566 -6.9769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46.1063 -4.9854 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 45.7564 -3.5999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.3567 -4.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.0316 -1.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.3816 -3.2103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.1566 -4.0040 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 43.0068 -2.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.8067 -2.6186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.1318 -4.9998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41.4070 -3.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.7570 -4.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.9571 -4.8122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41.9819 -3.8164 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 41.6320 -2.4310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.2324 -3.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.2572 -2.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.0571 -1.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.2821 -1.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.0819 -0.8435 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 42.3069 -0.0498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.7320 0.5419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 43.1068 0.1523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 40.0322 -2.8351 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 39.0074 -3.8308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.2827 -2.0558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2578 -3.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.6326 -3.4412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.8576 -2.6474 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 36.6078 -4.4370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.8327 -3.6432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.5076 -1.2620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.1080 -1.8681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1328 -0.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.9327 -0.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1577 0.1234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.9576 0.3254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.1825 1.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.6076 1.7109 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.9824 1.3212 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.9079 -1.6661 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 34.8830 -2.6619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1583 -0.8868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5082 -2.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7084 -2.4743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4834 -3.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0583 -3.8597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.6835 -3.4700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.7332 -1.4785 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 33.3833 -0.0931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.9836 -0.6992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7835 -0.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7587 -1.4929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.0339 0.2822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3839 -1.1033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6088 -0.3095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.2589 1.0759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.8593 0.4698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8841 1.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6840 1.6676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9089 2.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7088 2.6634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.9338 3.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7337 3.6591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.3589 4.0488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6591 0.6718 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 26.6343 -0.3240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9096 1.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8847 0.4553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2595 0.0657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4845 0.8594 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 24.2347 -0.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4596 -0.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1345 2.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7349 1.6387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7597 2.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1848 3.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4098 4.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8349 4.6116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.2097 4.2220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5348 1.8408 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.5099 0.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7852 2.6201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1351 1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3353 1.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1103 0.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3104 0.0368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.0854 -0.7569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6604 -1.3486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.2856 -0.9590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.3601 2.0284 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.0102 3.4138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6105 2.8077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2854 5.1889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6354 3.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4104 3.0097 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.2606 4.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0605 4.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3856 2.0139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6608 3.7890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6360 2.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0108 2.4036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2357 3.1973 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.9859 1.4078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2109 2.2016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8858 4.5828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4862 3.9766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5110 4.9724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9361 5.5641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1610 6.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9609 6.5599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5861 6.9495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2860 4.1787 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.2612 3.1829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5365 4.9580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1114 4.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7614 5.7517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3618 5.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0367 7.5268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3866 6.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1617 5.3476 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0118 6.5310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8117 6.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1368 4.3519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4121 6.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9622 4.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9870 5.5352 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3369 4.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7620 4.7415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6122 5.9249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 30 3 1 0 0 0 0 39 4 1 0 0 0 0 44 5 1 0 0 0 0 51 6 1 0 0 0 0 54 7 1 0 0 0 0 60 8 1 0 0 0 0 70 9 1 0 0 0 0 76 10 1 0 0 0 0 81 11 1 0 0 0 0 89 12 1 0 0 0 0 96 13 1 0 0 0 0 101 14 1 0 0 0 0 111 15 1 0 0 0 0 118 16 1 0 0 0 0 128 17 1 0 0 0 0 136 18 1 0 0 0 0 139 19 1 0 0 0 0 143 20 1 0 0 0 0 153 21 1 0 0 0 0 160 22 1 0 0 0 0 168 23 1 0 0 0 0 178 24 1 0 0 0 0 185 25 1 0 0 0 0 192 26 1 0 0 0 0 200 27 1 0 0 0 0 203 28 1 0 0 0 0 210 29 1 0 0 0 0 37 2 1 6 0 0 0 37 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 32 36 1 0 0 0 0 37 30 1 0 0 0 0 30 38 2 0 0 0 0 42 3 1 6 0 0 0 42 40 1 0 0 0 0 40 41 1 0 0 0 0 42 39 1 0 0 0 0 39 43 2 0 0 0 0 49 4 1 1 0 0 0 49 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 2 0 0 0 0 49 44 1 0 0 0 0 44 50 2 0 0 0 0 5 52 1 0 0 0 0 52 51 1 0 0 0 0 51 53 2 0 0 0 0 57 58 1 0 0 0 0 58 55 1 6 0 0 0 58 56 1 0 0 0 0 56 6 1 1 0 0 0 56 54 1 0 0 0 0 54 59 2 0 0 0 0 68 7 1 1 0 0 0 68 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 65 66 1 0 0 0 0 66 67 2 0 0 0 0 62 67 1 0 0 0 0 68 60 1 0 0 0 0 60 69 2 0 0 0 0 73 74 1 0 0 0 0 74 71 1 1 0 0 0 74 72 1 0 0 0 0 72 8 1 1 0 0 0 72 70 1 0 0 0 0 70 75 2 0 0 0 0 79 9 1 6 0 0 0 79 77 1 0 0 0 0 77 78 1 0 0 0 0 79 76 1 0 0 0 0 76 80 2 0 0 0 0 87 10 1 1 0 0 0 87 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 84 86 2 0 0 0 0 87 81 1 0 0 0 0 81 88 2 0 0 0 0 93 94 1 0 0 0 0 94 90 1 0 0 0 0 94 91 1 0 0 0 0 91 92 1 0 0 0 0 92 11 1 6 0 0 0 92 89 1 0 0 0 0 89 95 2 0 0 0 0 99 12 1 1 0 0 0 99 97 1 0 0 0 0 97 98 1 0 0 0 0 99 96 1 0 0 0 0 96100 2 0 0 0 0 109 13 1 6 0 0 0 109102 1 0 0 0 0 102103 1 0 0 0 0 103104 1 0 0 0 0 104105 1 0 0 0 0 105106 1 0 0 0 0 106107 1 0 0 0 0 106108 2 0 0 0 0 109101 1 0 0 0 0 101110 2 0 0 0 0 115116 1 0 0 0 0 116112 1 0 0 0 0 116113 1 0 0 0 0 113114 1 0 0 0 0 114 14 1 1 0 0 0 114111 1 0 0 0 0 111117 2 0 0 0 0 126 15 1 6 0 0 0 126119 1 0 0 0 0 119120 1 0 0 0 0 120121 1 0 0 0 0 121122 1 0 0 0 0 122123 1 0 0 0 0 123124 1 0 0 0 0 123125 2 0 0 0 0 126118 1 0 0 0 0 118127 2 0 0 0 0 134 16 1 1 0 0 0 134129 1 0 0 0 0 129130 1 0 0 0 0 130131 1 0 0 0 0 131132 1 0 0 0 0 131133 2 0 0 0 0 134128 1 0 0 0 0 128135 2 0 0 0 0 17137 1 0 0 0 0 137136 1 0 0 0 0 136138 2 0 0 0 0 140141 1 0 0 0 0 141 18 1 1 0 0 0 141139 1 0 0 0 0 139142 2 0 0 0 0 151 19 1 6 0 0 0 151144 1 0 0 0 0 144145 1 0 0 0 0 145146 1 0 0 0 0 146147 1 0 0 0 0 147148 1 0 0 0 0 148149 1 0 0 0 0 148150 2 0 0 0 0 151143 1 0 0 0 0 143152 2 0 0 0 0 157158 1 0 0 0 0 158154 1 0 0 0 0 158155 1 0 0 0 0 155156 1 0 0 0 0 156 20 1 1 0 0 0 156153 1 0 0 0 0 153159 2 0 0 0 0 166 21 1 6 0 0 0 166161 1 0 0 0 0 161162 1 0 0 0 0 162163 1 0 0 0 0 163164 1 0 0 0 0 163165 2 0 0 0 0 166160 1 0 0 0 0 160167 2 0 0 0 0 176 22 1 1 0 0 0 176169 1 0 0 0 0 169170 1 0 0 0 0 170171 1 0 0 0 0 171172 1 0 0 0 0 172173 1 0 0 0 0 173174 1 0 0 0 0 173175 2 0 0 0 0 176168 1 0 0 0 0 168177 2 0 0 0 0 182183 1 0 0 0 0 183179 1 0 0 0 0 183180 1 0 0 0 0 180181 1 0 0 0 0 181 23 1 6 0 0 0 181178 1 0 0 0 0 178184 2 0 0 0 0 189190 1 0 0 0 0 190186 1 0 0 0 0 190187 1 0 0 0 0 187188 1 0 0 0 0 188 24 1 1 0 0 0 188185 1 0 0 0 0 185191 2 0 0 0 0 198 25 1 6 0 0 0 198193 1 0 0 0 0 193194 1 0 0 0 0 194195 1 0 0 0 0 195196 1 0 0 0 0 195197 2 0 0 0 0 198192 1 0 0 0 0 192199 2 0 0 0 0 26201 1 0 0 0 0 201200 1 0 0 0 0 200202 2 0 0 0 0 207208 1 0 0 0 0 208204 1 0 0 0 0 208205 1 0 0 0 0 205206 1 0 0 0 0 206 27 1 6 0 0 0 206203 1 0 0 0 0 203209 2 0 0 0 0 213214 1 0 0 0 0 214211 1 0 0 0 0 214212 1 0 0 0 0 212 28 1 1 0 0 0 212210 1 0 0 0 0 210215 2 0 0 0 0 M END " A peptide hormone of about 27 amino acids from the duodenal mucosa that activates pancreatic secretion and lowers the blood sugar level. (USAN and the USP Dictionary of Drug Names, 1994, p597) f 9 85 36 0 0 36 105 NA 84 51 InChI=1S/C130H220N44O40/c1-60(2)43-81(120(208)173-100(66(13)14)103(134)191)153-95(183)54-149-106(194)77(31-35-92(132)180)159-116(204)84(46-63(7)8)166-118(206)85(47-64(9)10)164-111(199)75(29-23-41-146-129(139)140)155-113(201)79(32-36-93(133)181)160-117(205)83(45-62(5)6)162-110(198)73(27-21-39-144-127(135)136)154-104(192)67(15)152-94(182)53-148-107(195)78(33-37-97(185)186)158-109(197)74(28-22-40-145-128(137)138)156-115(203)82(44-61(3)4)163-112(200)76(30-24-42-147-130(141)142)157-122(210)90(57-176)170-119(207)86(48-65(11)12)165-114(202)80(34-38-98(187)188)161-123(211)91(58-177)171-126(214)102(69(17)179)174-121(209)87(49-70-25-19-18-20-26-70)168-125(213)101(68(16)178)172-96(184)55-150-108(196)88(51-99(189)190)167-124(212)89(56-175)169-105(193)72(131)50-71-52-143-59-151-71/h18-20,25-26,52,59-69,72-91,100-102,175-179H,21-24,27-51,53-58,131H2,1-17H3,(H2,132,180)(H2,133,181)(H2,134,191)(H,143,151)(H,148,195)(H,149,194)(H,150,196)(H,152,182)(H,153,183)(H,154,192)(H,155,201)(H,156,203)(H,157,210)(H,158,197)(H,159,204)(H,160,205)(H,161,211)(H,162,198)(H,163,200)(H,164,199)(H,165,202)(H,166,206)(H,167,212)(H,168,213)(H,169,193)(H,170,207)(H,171,214)(H,172,184)(H,173,208)(H,174,209)(H,185,186)(H,187,188)(H,189,190)(H4,135,136,144)(H4,137,138,145)(H4,139,140,146)(H4,141,142,147)/t67-,68+,69+,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,100-,101-,102-/m0/s1 CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC1=CNC=N1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C(C)C)C(N)=O 77 1 OWMZNFCDEHGFEP-NFBCVYDUSA-N 3813 C127H203N45O39S3 3080.48 515 -4.44 89213-87-6 1403.38 3 carperitide -ritide " -INDIGO-03071819422D 215218 0 0 0 0 0 0 0 0999 V2000 23.2656 -1.3400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.9801 -0.9275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.5511 -0.1025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.4077 0.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.2643 -0.1025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.1209 0.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9775 -0.1025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8341 0.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1156 1.5084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0820 3.5945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9025 3.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8344 4.1730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6549 4.0535 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5868 4.7515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4073 4.6320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6609 5.3300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8403 5.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3675 4.5859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1743 2.7581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9948 2.8776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0733 2.1797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2528 2.2991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3209 1.6012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5004 1.7207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2777 0.0857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7073 -2.0543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9006 -3.8820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3302 -6.0221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5234 -7.8498 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -8.4744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2656 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6945 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4090 -0.1025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.9801 -0.1025 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.2656 1.1350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1222 -0.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1222 2.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8367 1.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8367 0.3100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.4077 1.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1222 1.5475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1222 -0.9275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9788 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6932 -0.9275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9788 -1.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9788 -2.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2643 -2.5775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.2643 -3.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9788 -3.8150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.5498 -3.8150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.6932 -0.1025 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.9788 1.1350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8354 -0.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5498 1.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2643 1.5475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2643 2.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9788 2.7850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.9788 3.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2643 4.0225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.6932 4.0225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.5498 0.3100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8354 -0.9275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6919 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4064 -0.9275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6919 -1.3400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4064 -0.1025 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.6919 1.1350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5485 -0.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2630 1.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5485 1.5475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2630 0.3100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.5485 -0.9275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6105 0.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3321 1.3350 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.9844 0.8299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8341 1.1350 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3869 0.5773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7343 3.0894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4501 2.3968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0283 1.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8270 2.0147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4052 1.4261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1846 0.6312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3858 0.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8077 1.0133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6514 2.1904 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.4909 3.4182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6661 3.7874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3184 3.2822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7774 4.6048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4866 3.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2502 3.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3753 2.8504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4185 4.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1821 4.6782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9457 4.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0570 5.8079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8206 6.1202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9320 6.9377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6956 7.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2797 7.4428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0708 3.8607 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5298 5.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2390 4.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4617 5.8813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1140 5.3761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0026 4.5587 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3366 7.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5730 6.6987 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1277 3.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1709 4.9443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9345 5.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6981 5.5690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4745 5.2901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8094 6.3864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8232 4.4392 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2822 5.7618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0086 4.8248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8663 5.9546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2141 6.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3254 7.2772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3269 7.7823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2155 8.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8678 9.1049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5481 8.9121 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7550 5.1372 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1199 4.0074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0767 5.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3131 5.8351 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9654 6.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4245 5.0177 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4382 6.9649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5495 6.1474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4671 6.2496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2562 5.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4926 5.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9085 5.9085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8266 3.2633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9517 4.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7153 4.0807 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5902 2.9510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7584 2.5653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5220 2.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2856 1.9407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3970 1.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7447 0.6181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1606 0.8109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4107 3.0705 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8698 1.7479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4210 2.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4539 1.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1984 1.0499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3426 2.3725 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5324 3.5022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4892 1.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8369 2.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3778 1.1694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6686 2.1063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3347 -0.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7937 0.9765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9050 1.7940 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2096 0.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4460 0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7800 2.9238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7368 1.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0845 1.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6255 0.5909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0413 0.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5685 1.0227 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9163 1.5278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1527 1.2155 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6936 -0.1071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8187 -1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4028 -1.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7505 -0.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8619 0.2786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9869 -0.8512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1664 -0.7317 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5823 -0.9245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2483 -3.3769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1232 -2.2471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7755 -2.7523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3596 -2.5594 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4847 -3.6892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4415 -5.2046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0256 -5.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9143 -5.8293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5666 -6.3344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4552 -7.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6916 -7.4642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0394 -6.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1507 -6.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7892 -4.6995 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2051 -4.8923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8711 -7.3447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7460 -6.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3983 -6.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1619 -6.4077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8142 -6.9129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5778 -6.6006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6891 -5.7831 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2300 -7.1057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9824 -6.5272 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1075 -7.6570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6484 -8.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0643 -9.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9530 -9.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6053 -10.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4939 -11.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7303 -11.6248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6190 -12.4422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0781 -11.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1894 -10.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4120 -8.6673 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5371 -9.7970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 31 3 1 0 0 0 0 36 4 1 0 0 0 0 43 5 1 0 0 0 0 53 6 1 0 0 0 0 63 7 1 0 0 0 0 68 8 1 0 0 0 0 73 9 1 0 0 0 0 78 10 1 0 0 0 0 88 11 1 0 0 0 0 91 12 1 0 0 0 0 94 13 1 0 0 0 0 104 14 1 0 0 0 0 111 15 1 0 0 0 0 118 16 1 0 0 0 0 128 17 1 0 0 0 0 135 18 1 0 0 0 0 138 19 1 0 0 0 0 142 20 1 0 0 0 0 150 21 1 0 0 0 0 155 22 1 0 0 0 0 158 23 1 0 0 0 0 165 24 1 0 0 0 0 168 25 1 0 0 0 0 173 26 1 0 0 0 0 180 27 1 0 0 0 0 185 28 1 0 0 0 0 195 29 1 0 0 0 0 205 30 1 0 0 0 0 74169 1 0 0 0 0 34 2 1 6 0 0 0 34 32 1 0 0 0 0 32 33 1 0 0 0 0 34 31 1 0 0 0 0 31 35 2 0 0 0 0 40 41 1 0 0 0 0 41 37 1 0 0 0 0 41 38 1 0 0 0 0 38 39 1 0 0 0 0 39 3 1 6 0 0 0 39 36 1 0 0 0 0 36 42 2 0 0 0 0 51 4 1 1 0 0 0 51 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 2 0 0 0 0 51 43 1 0 0 0 0 43 52 2 0 0 0 0 61 5 1 6 0 0 0 61 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 58 60 2 0 0 0 0 61 53 1 0 0 0 0 53 62 2 0 0 0 0 66 6 1 1 0 0 0 66 64 1 0 0 0 0 64 65 1 0 0 0 0 66 63 1 0 0 0 0 63 67 2 0 0 0 0 71 7 1 6 0 0 0 71 69 1 0 0 0 0 69 70 1 0 0 0 0 71 68 1 0 0 0 0 68 72 2 0 0 0 0 76 8 1 6 0 0 0 76 75 1 0 0 0 0 75 74 1 0 0 0 0 76 73 1 0 0 0 0 73 77 2 0 0 0 0 86 9 1 6 0 0 0 86 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 2 0 0 0 0 81 82 1 0 0 0 0 82 83 2 0 0 0 0 83 84 1 0 0 0 0 84 85 2 0 0 0 0 80 85 1 0 0 0 0 86 78 1 0 0 0 0 78 87 2 0 0 0 0 10 89 1 0 0 0 0 89 88 1 0 0 0 0 88 90 2 0 0 0 0 11 92 1 0 0 0 0 92 91 1 0 0 0 0 91 93 2 0 0 0 0 102 12 1 6 0 0 0 102 95 1 0 0 0 0 95 96 1 0 0 0 0 96 97 1 0 0 0 0 97 98 1 0 0 0 0 98 99 1 0 0 0 0 99100 1 0 0 0 0 99101 2 0 0 0 0 102 94 1 0 0 0 0 94103 2 0 0 0 0 108109 1 0 0 0 0 109105 1 0 0 0 0 105106 1 0 0 0 0 106107 1 0 0 0 0 107 13 1 6 0 0 0 107104 1 0 0 0 0 104110 2 0 0 0 0 116 14 1 6 0 0 0 116112 1 0 0 0 0 112113 1 0 0 0 0 113114 1 0 0 0 0 113115 2 0 0 0 0 116111 1 0 0 0 0 111117 2 0 0 0 0 126 15 1 6 0 0 0 126119 1 0 0 0 0 119120 1 0 0 0 0 120121 1 0 0 0 0 121122 1 0 0 0 0 122123 1 0 0 0 0 123124 1 0 0 0 0 123125 2 0 0 0 0 126118 1 0 0 0 0 118127 2 0 0 0 0 132133 1 0 0 0 0 133129 1 0 0 0 0 129130 1 1 0 0 0 129131 1 0 0 0 0 131 16 1 6 0 0 0 131128 1 0 0 0 0 128134 2 0 0 0 0 17136 1 0 0 0 0 136135 1 0 0 0 0 135137 2 0 0 0 0 139140 1 0 0 0 0 140 18 1 1 0 0 0 140138 1 0 0 0 0 138141 2 0 0 0 0 148 19 1 6 0 0 0 148143 1 0 0 0 0 143144 1 0 0 0 0 144145 1 0 0 0 0 145146 1 0 0 0 0 145147 2 0 0 0 0 148142 1 0 0 0 0 142149 2 0 0 0 0 153 20 1 6 0 0 0 153151 1 0 0 0 0 151152 1 0 0 0 0 153150 1 0 0 0 0 150154 2 0 0 0 0 21156 1 0 0 0 0 156155 1 0 0 0 0 155157 2 0 0 0 0 162163 1 0 0 0 0 163159 1 0 0 0 0 163160 1 0 0 0 0 160161 1 0 0 0 0 161 22 1 6 0 0 0 161158 1 0 0 0 0 158164 2 0 0 0 0 23166 1 0 0 0 0 166165 1 0 0 0 0 165167 2 0 0 0 0 171 24 1 1 0 0 0 171170 1 0 0 0 0 170169 1 0 0 0 0 171168 1 0 0 0 0 168172 2 0 0 0 0 178 25 1 6 0 0 0 178174 1 0 0 0 0 174175 1 0 0 0 0 175176 1 0 0 0 0 175177 2 0 0 0 0 178173 1 0 0 0 0 173179 2 0 0 0 0 183 26 1 1 0 0 0 183181 1 0 0 0 0 181182 1 0 0 0 0 183180 1 0 0 0 0 180184 2 0 0 0 0 193 27 1 6 0 0 0 193186 1 0 0 0 0 186187 1 0 0 0 0 187188 2 0 0 0 0 188189 1 0 0 0 0 189190 2 0 0 0 0 190191 1 0 0 0 0 191192 2 0 0 0 0 187192 1 0 0 0 0 193185 1 0 0 0 0 185194 2 0 0 0 0 203 28 1 1 0 0 0 203196 1 0 0 0 0 196197 1 0 0 0 0 197198 1 0 0 0 0 198199 1 0 0 0 0 199200 1 0 0 0 0 200201 1 0 0 0 0 200202 2 0 0 0 0 203195 1 0 0 0 0 195204 2 0 0 0 0 214 29 1 1 0 0 0 214206 1 0 0 0 0 206207 1 0 0 0 0 207208 2 0 0 0 0 208209 1 0 0 0 0 209210 2 0 0 0 0 210211 1 0 0 0 0 210212 1 0 0 0 0 212213 2 0 0 0 0 207213 1 0 0 0 0 214205 1 0 0 0 0 205215 2 0 0 0 0 M END " f 18 73 36 0 0 36 70 NA 84 53 InChI=1S/C127H203N45O39S3/c1-9-64(6)99-121(209)150-52-94(182)151-65(7)100(188)155-76(34-35-91(129)179)109(197)167-85(56-174)104(192)149-53-96(184)153-78(43-62(2)3)102(190)148-54-97(185)154-89(119(207)164-82(48-92(130)180)114(202)169-86(57-175)116(204)163-81(46-67-23-14-11-15-24-67)113(201)158-73(27-18-39-143-125(135)136)107(195)166-84(122(210)211)47-68-30-32-69(178)33-31-68)60-213-214-61-90(171-118(206)88(59-177)170-117(205)87(58-176)168-108(196)74(28-19-40-144-126(137)138)156-106(194)72(26-17-38-142-124(133)134)157-112(200)79(44-63(4)5)161-101(189)70(128)55-173)120(208)162-80(45-66-21-12-10-13-22-66)103(191)147-50-93(181)146-51-95(183)152-71(25-16-37-141-123(131)132)105(193)160-77(36-42-212-8)110(198)165-83(49-98(186)187)115(203)159-75(111(199)172-99)29-20-41-145-127(139)140/h10-15,21-24,30-33,62-65,70-90,99,173-178H,9,16-20,25-29,34-61,128H2,1-8H3,(H2,129,179)(H2,130,180)(H,146,181)(H,147,191)(H,148,190)(H,149,192)(H,150,209)(H,151,182)(H,152,183)(H,153,184)(H,154,185)(H,155,188)(H,156,194)(H,157,200)(H,158,201)(H,159,203)(H,160,193)(H,161,189)(H,162,208)(H,163,204)(H,164,207)(H,165,198)(H,166,195)(H,167,197)(H,168,196)(H,169,202)(H,170,205)(H,171,206)(H,172,199)(H,186,187)(H,210,211)(H4,131,132,141)(H4,133,134,142)(H4,135,136,143)(H4,137,138,144)(H4,139,140,145)/t64-,65-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,99-/m0/s1 CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CSSC[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)CNC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO 90 NSQLIUXCMFBZME-MPVJKSABSA-N 5004 5213 167747-19-5 sulesomab -omab Sulesomab recognizes an antigenic structure shared by a surface glycoprotein (NCA-90) of granulocytes and the tumour marker, carcinoembryonic antigen (CEA). Sulesomab is indicated for diagnostic imaging for determining the location and extent of infection/inflammation in bone in patients with suspected osteomyelitis, including patients with diabetic foot ulcers. f NA 5019 C19H27NO3 323.466 5226 3.27 -2.94 1392826-25-3 38.77 0 deutetrabenazine 5 " -INDIGO-08151712122D 30 32 0 0 0 0 0 0 0 0999 V2000 -2.8599 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5744 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5744 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.3860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2893 -2.8003 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 -3.5735 -4.0370 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -3.6245 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 -2.8608 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5757 -5.6852 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 -2.1467 -5.6868 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 -2.8617 -6.0985 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 9 6 1 0 0 0 0 6 10 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 15 1 0 0 0 0 17 14 1 0 0 0 0 17 16 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 9 23 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 7 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 M END " The precise mechanism by which deutetrabenazine exerts its anti-chorea effects is unknown but is believed to be related to its effect as a reversible depletor of monoamines (such as dopamine, serotonin, norepinephrine, and histamine) from nerve terminals. The major circulating metabolites (alpha-dihydrotetrabenazine [HTBZ] and beta-HTBZ) of deutetrabenazine, are reversible inhibitors of VMAT2, resulting in decreased uptake of monoamines into synaptic vesicles and depletion of monoamine stores. t 6 12 1 0 0 1 4 NA 4 0 InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3/i3D3,4D3 [2H]C([2H])([2H])OC1=CC2=C(C=C1OC([2H])([2H])[2H])C1CC(=O)C(CC(C)C)CN1CC2 16 1 MKJIEFSOBYUXJB-LIJFRPJRSA-N ONP 5005 C27H26ClF3N6O3 574.99 5214 6.03 -5.29 1033805-22-9 131.17 2 telotristat ethyl 1 -stat " -INDIGO-08151712122D 40 43 0 0 0 0 0 0 0 0999 V2000 -7.5134 -0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2279 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2279 -2.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5134 -2.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7989 -2.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7989 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9423 -2.4455 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.0845 -2.4455 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9982 -3.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1913 -3.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7788 -2.7231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3308 -2.1100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9583 -2.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0845 -0.7955 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3700 -1.2080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6555 -0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9410 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2265 -0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2265 0.0295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9410 0.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6555 0.0295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0844 0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3700 0.4420 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.7989 0.4420 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0844 0.8545 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9410 1.2670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5121 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5121 -2.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7976 -2.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0831 -2.0331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0831 -1.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7976 -0.7956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3687 -2.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3458 -2.0331 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0603 -2.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3458 -1.2081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7748 -2.0331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0603 -3.2706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4892 -2.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2037 -2.0331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 11 13 1 0 0 0 0 6 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 14 22 1 6 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 20 26 1 0 0 0 0 18 27 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 27 28 1 0 0 0 0 27 32 2 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 6 0 0 0 35 37 1 0 0 0 0 35 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 M END " Telotristat, the active metabolite of telotristat ethyl, is an inhibitor of tryptophan hydroxylase, which mediates the rate limiting step in serotonin biosynthesis. The in vitro inhibitory potency of telotristat towards tryptophan hydroxylase is 29 times higher than that of telotristat ethyl. Serotonin plays a role in mediating secretion, motility, inflammation, and sensation of the gastrointestinal tract, and is over-produced in patients with carcinoid syndrome. Through inhibition of tryptophan hydroxylase, telotristat and telotristat ethyl reduce the production of peripheral serotonin, and the frequency of carcinoid syndrome diarrhea. f 19 7 1 0 4 1 11 NA 9 2 InChI=1S/C27H26ClF3N6O3/c1-3-39-25(38)20(32)12-16-4-6-17(7-5-16)21-14-23(35-26(33)34-21)40-24(27(29,30)31)19-9-8-18(28)13-22(19)37-11-10-15(2)36-37/h4-11,13-14,20,24H,3,12,32H2,1-2H3,(H2,33,34,35)/t20-,24+/m0/s1 CCOC(=O)[C@@H](N)CC1=CC=C(C=C1)C1=NC(N)=NC(O[C@H](C2=C(C=C(Cl)C=C2)N2C=CC(C)=N2)C(F)(F)F)=C1 25 1 MDSQOJYHHZBZKA-GBXCKJPGSA-N ONP 5006 C36H45N5O5S 659.85 5215 6.2 -5.19 958002-33-0 104.19 2 beclabuvir -buvir " -INDIGO-08151712122D 48 55 0 0 0 0 0 0 0 0999 V2000 -2.9759 2.0409 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7192 1.6829 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9027 0.8787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3884 0.2336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5634 0.2336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 0.8787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2326 1.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7186 0.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0200 -0.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5057 -0.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6898 -0.5343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1089 -0.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3137 -0.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2767 0.5887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6184 -0.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1139 -0.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1509 0.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5444 0.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6576 2.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8358 -0.1351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1372 -0.9031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5634 2.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7384 2.7554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3259 2.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5009 2.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0884 2.7554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5009 3.4698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3259 3.4698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1509 3.4698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1509 2.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7366 2.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9759 3.4698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5350 1.8059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3988 -1.2273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2127 -1.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5025 -2.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9786 -2.7721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1647 -2.6369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8748 -1.8645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8831 0.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9201 1.7289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5784 0.4606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3106 0.8406 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0059 0.3965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7381 0.7765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9689 -0.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8981 1.5551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7231 1.5551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 7 1 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 3 8 2 0 0 0 0 4 11 2 0 0 0 0 4 3 1 0 0 0 0 12 13 1 0 0 0 0 5 12 2 0 0 0 0 6 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 15 2 0 0 0 0 14 18 2 0 0 0 0 14 13 1 0 0 0 0 19 1 1 0 0 0 0 2 19 1 0 0 0 0 9 20 1 0 0 0 0 20 21 1 0 0 0 0 1 22 1 1 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 23 24 1 0 0 0 0 23 28 1 0 0 0 0 28 29 1 0 0 0 0 24 30 1 0 0 0 0 29 30 1 0 0 0 0 26 31 1 0 0 0 0 22 32 2 0 0 0 0 2 33 1 1 0 0 0 12 34 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 34 35 1 0 0 0 0 34 39 1 0 0 0 0 17 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 43 47 2 0 0 0 0 43 48 2 0 0 0 0 M END " an NS5B inhibitor and antiviral agent f 14 20 2 0 0 2 4 NA 10 1 InChI=1S/C36H45N5O5S/c1-38(2)47(44,45)37-34(42)23-10-14-28-31(16-23)40-21-36(35(43)41-24-11-12-25(41)20-39(3)19-24)18-30(36)29-17-26(46-4)13-15-27(29)33(40)32(28)22-8-6-5-7-9-22/h10,13-17,22,24-25,30H,5-9,11-12,18-21H2,1-4H3,(H,37,42)/t24?,25?,30-,36-/m0/s1 COC1=CC=C2C3=C(C4CCCCC4)C4=CC=C(C=C4N3C[C@]3(C[C@H]3C2=C1)C(=O)N1C2CCC1CN(C)C2)C(=O)NS(=O)(=O)N(C)C 44 ZTTKEBYSXUCBSE-VSBZUFFNSA-N 3814 C129H215N33O55 3108.315 2643 -4.08 62304-98-7 1456.35 3 thymalfasin " -INDIGO-08151712122D 217216 0 0 0 0 0 0 0 0999 V2000 5.0152 -0.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7297 -0.7459 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8731 -0.3334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0165 -0.7459 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1599 -0.3334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.3034 -0.7459 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.4468 -0.3334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.5902 -0.7459 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.7336 -0.3334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.8770 -0.7459 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0204 -0.3334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1638 -0.7459 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.3072 -0.3334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.4507 -0.7459 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.5941 -0.3334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.7375 -0.7459 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.8809 -0.3334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 40.0243 -0.7459 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 42.1677 -0.3334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 44.3111 -0.7459 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 46.4546 -0.3334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 48.5980 -0.7459 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 50.7414 -0.3334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 52.8848 -0.7459 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 55.0282 -0.3334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 57.1716 -0.7459 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 59.3150 -0.3334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 61.4584 -0.7459 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 63.6019 -0.3334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 63.6019 -1.9834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3008 -0.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0152 0.4916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1586 -0.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4442 0.4916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1586 0.9041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4442 -0.3334 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1586 -1.5709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3021 -0.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5876 -1.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3021 -1.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0165 -1.5709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3021 -2.8084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5876 -0.7459 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3021 0.4916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4455 -0.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7310 0.4916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7310 -0.3334 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4455 -1.5709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5889 -0.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8744 -1.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8744 -0.7459 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5889 0.4916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7323 -0.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3034 0.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0178 -0.3334 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7323 0.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0178 0.4916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7323 -1.5709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8757 -0.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1612 -1.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8757 -1.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5902 -1.5709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8757 -2.8084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1612 -0.7459 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.8757 0.4916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0191 -0.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5902 0.9041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3047 -0.3334 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.0191 0.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3047 0.4916 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.0191 -1.5709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1625 -0.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4481 -1.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1625 -1.9834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4481 -0.7459 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.1625 0.4916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.3060 -0.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5915 0.4916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3060 0.9041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5915 -0.3334 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 24.3060 -1.5709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4494 -0.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7349 -1.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4494 -1.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4494 -2.8084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7349 -3.2209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.1638 -3.2209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7349 -0.7459 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 26.4494 0.4916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.5928 -0.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8783 0.4916 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 27.1638 0.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8783 -0.3334 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.3072 0.4916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5928 0.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5928 -1.5709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7362 -0.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3072 -1.9834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.0217 -0.7459 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 30.7362 -1.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0217 -1.5709 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 30.7362 0.4916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8796 -0.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8796 0.9041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.1651 -0.3334 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 31.4507 0.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1651 0.4916 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 32.8796 -1.5709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.0230 -0.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0230 -2.8084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0230 -1.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3085 -1.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3085 -0.7459 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.7375 -4.0459 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.7375 -3.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0230 0.4916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.1664 -0.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4520 0.4916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1664 0.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1664 1.7291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.8809 0.4916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.4520 -0.3334 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 37.1664 -1.5709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.3098 -0.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.3098 -2.8084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5954 -1.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5954 -0.7459 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 40.0243 -1.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.3098 -1.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.3098 0.4916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41.4533 -0.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.0243 1.7291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.0243 0.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7388 0.4916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7388 -0.3334 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 39.3098 2.9666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39.3098 2.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.4533 -1.5709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.5967 -0.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.8822 -1.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.1677 -1.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.1677 -2.8084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.8822 -3.2209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41.4533 -3.2209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42.8822 -0.7459 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 43.5967 0.4916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 45.7401 -0.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.3111 1.7291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.3111 0.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.0256 0.4916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.0256 -0.3334 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 43.5967 2.9666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 43.5967 2.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.7401 -1.5709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47.8835 -0.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.8835 -2.8084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.8835 -1.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.1690 -1.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.1690 -0.7459 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 48.5980 -4.0459 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 48.5980 -3.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.8835 0.4916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 50.0269 -0.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.3124 0.4916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.0269 0.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.0269 1.7291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.3124 2.1416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 50.7414 2.1416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 49.3124 -0.3334 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 50.0269 -1.5709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 52.1703 -0.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.7414 -1.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.4558 -0.7459 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 52.1703 -1.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.4558 -1.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.1703 0.4916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 54.3137 -0.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.8848 0.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.5993 -0.3334 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 54.3137 0.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.5993 0.4916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.3137 -1.5709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 56.4571 -0.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.7427 -1.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.4571 -1.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.4571 -2.8084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.7427 -3.2209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 57.1716 -3.2209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 55.7427 -0.7459 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 56.4571 0.4916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 58.6006 -0.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.8861 0.4916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.6006 0.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.6006 1.7291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.8861 2.1416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 59.3150 2.1416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 57.8861 -0.3334 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 58.6006 -1.5709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 60.7440 -0.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.0295 -1.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.0295 -0.7459 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 60.7440 0.4916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 62.8874 -0.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 62.1729 0.4916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 62.8874 0.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 62.8874 1.7291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 62.1729 2.1416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 63.6019 2.1416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 62.1729 -0.3334 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 62.8874 -1.5709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 64.3163 -1.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 65.0308 -0.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 65.7453 -0.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 66.4597 -0.3334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 65.7453 -1.5709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 64.3163 -0.7459 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 65.0308 -1.9834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 33 3 1 0 0 0 0 38 4 1 0 0 0 0 45 5 1 0 0 0 0 49 6 1 0 0 0 0 53 7 1 0 0 0 0 59 8 1 0 0 0 0 66 9 1 0 0 0 0 72 10 1 0 0 0 0 77 11 1 0 0 0 0 82 12 1 0 0 0 0 90 13 1 0 0 0 0 97 14 1 0 0 0 0 103 15 1 0 0 0 0 109 16 1 0 0 0 0 117 17 1 0 0 0 0 124 18 1 0 0 0 0 131 19 1 0 0 0 0 139 20 1 0 0 0 0 147 21 1 0 0 0 0 155 22 1 0 0 0 0 163 23 1 0 0 0 0 171 24 1 0 0 0 0 177 25 1 0 0 0 0 183 26 1 0 0 0 0 191 27 1 0 0 0 0 199 28 1 0 0 0 0 203 29 1 0 0 0 0 211 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 2 0 0 0 0 36 2 1 1 0 0 0 36 34 1 0 0 0 0 34 35 1 0 0 0 0 36 33 1 0 0 0 0 33 37 2 0 0 0 0 43 3 1 6 0 0 0 43 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 2 0 0 0 0 43 38 1 0 0 0 0 38 44 2 0 0 0 0 46 47 1 0 0 0 0 47 4 1 1 0 0 0 47 45 1 0 0 0 0 45 48 2 0 0 0 0 50 51 1 0 0 0 0 51 5 1 6 0 0 0 51 49 1 0 0 0 0 49 52 2 0 0 0 0 56 57 1 0 0 0 0 57 54 1 0 0 0 0 57 55 1 0 0 0 0 55 6 1 1 0 0 0 55 53 1 0 0 0 0 53 58 2 0 0 0 0 64 7 1 6 0 0 0 64 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 61 63 2 0 0 0 0 64 59 1 0 0 0 0 59 65 2 0 0 0 0 69 70 1 0 0 0 0 70 67 1 6 0 0 0 70 68 1 0 0 0 0 68 8 1 1 0 0 0 68 66 1 0 0 0 0 66 71 2 0 0 0 0 75 9 1 6 0 0 0 75 73 1 0 0 0 0 73 74 1 0 0 0 0 75 72 1 0 0 0 0 72 76 2 0 0 0 0 80 10 1 1 0 0 0 80 78 1 0 0 0 0 78 79 1 0 0 0 0 80 77 1 0 0 0 0 77 81 2 0 0 0 0 88 11 1 6 0 0 0 88 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 85 87 2 0 0 0 0 88 82 1 0 0 0 0 82 89 2 0 0 0 0 94 95 1 0 0 0 0 95 91 1 0 0 0 0 91 92 1 1 0 0 0 91 93 1 0 0 0 0 93 12 1 1 0 0 0 93 90 1 0 0 0 0 90 96 2 0 0 0 0 100101 1 0 0 0 0 101 98 1 1 0 0 0 101 99 1 0 0 0 0 99 13 1 6 0 0 0 99 97 1 0 0 0 0 97102 2 0 0 0 0 106107 1 0 0 0 0 107104 1 1 0 0 0 107105 1 0 0 0 0 105 14 1 1 0 0 0 105103 1 0 0 0 0 103108 2 0 0 0 0 114115 1 0 0 0 0 115110 1 0 0 0 0 110111 1 0 0 0 0 111112 1 0 0 0 0 112113 1 0 0 0 0 113 15 1 6 0 0 0 113109 1 0 0 0 0 109116 2 0 0 0 0 122 16 1 1 0 0 0 122118 1 0 0 0 0 118119 1 0 0 0 0 119120 1 0 0 0 0 119121 2 0 0 0 0 122117 1 0 0 0 0 117123 2 0 0 0 0 128129 1 0 0 0 0 129125 1 0 0 0 0 129126 1 0 0 0 0 126127 1 0 0 0 0 127 17 1 6 0 0 0 127124 1 0 0 0 0 124130 2 0 0 0 0 136137 1 0 0 0 0 137132 1 0 0 0 0 132133 1 0 0 0 0 133134 1 0 0 0 0 134135 1 0 0 0 0 135 18 1 1 0 0 0 135131 1 0 0 0 0 131138 2 0 0 0 0 145 19 1 6 0 0 0 145140 1 0 0 0 0 140141 1 0 0 0 0 141142 1 0 0 0 0 142143 1 0 0 0 0 142144 2 0 0 0 0 145139 1 0 0 0 0 139146 2 0 0 0 0 152153 1 0 0 0 0 153148 1 0 0 0 0 148149 1 0 0 0 0 149150 1 0 0 0 0 150151 1 0 0 0 0 151 20 1 1 0 0 0 151147 1 0 0 0 0 147154 2 0 0 0 0 160161 1 0 0 0 0 161156 1 0 0 0 0 156157 1 0 0 0 0 157158 1 0 0 0 0 158159 1 0 0 0 0 159 21 1 6 0 0 0 159155 1 0 0 0 0 155162 2 0 0 0 0 169 22 1 1 0 0 0 169164 1 0 0 0 0 164165 1 0 0 0 0 165166 1 0 0 0 0 166167 1 0 0 0 0 166168 2 0 0 0 0 169163 1 0 0 0 0 163170 2 0 0 0 0 174175 1 0 0 0 0 175172 1 0 0 0 0 175173 1 0 0 0 0 173 23 1 6 0 0 0 173171 1 0 0 0 0 171176 2 0 0 0 0 180181 1 0 0 0 0 181178 1 0 0 0 0 181179 1 0 0 0 0 179 24 1 1 0 0 0 179177 1 0 0 0 0 177182 2 0 0 0 0 189 25 1 6 0 0 0 189184 1 0 0 0 0 184185 1 0 0 0 0 185186 1 0 0 0 0 186187 1 0 0 0 0 186188 2 0 0 0 0 189183 1 0 0 0 0 183190 2 0 0 0 0 197 26 1 1 0 0 0 197192 1 0 0 0 0 192193 1 0 0 0 0 193194 1 0 0 0 0 194195 1 0 0 0 0 194196 2 0 0 0 0 197191 1 0 0 0 0 191198 2 0 0 0 0 200201 1 0 0 0 0 201 27 1 6 0 0 0 201199 1 0 0 0 0 199202 2 0 0 0 0 209 28 1 1 0 0 0 209204 1 0 0 0 0 204205 1 0 0 0 0 205206 1 0 0 0 0 206207 1 0 0 0 0 206208 2 0 0 0 0 209203 1 0 0 0 0 203210 2 0 0 0 0 216 29 1 1 0 0 0 216212 1 0 0 0 0 212213 1 0 0 0 0 213214 1 0 0 0 0 213215 2 0 0 0 0 216211 1 0 0 0 0 211217 2 0 0 0 0 M END " A thymus hormone polypeptide found in thymosin fraction 5 (a crude thymus gland extract) but now produced by synthesis. It is used alone or with interferon as an immunomodulator for the treatment of CHRONIC HEPATITIS B and HEPATITIS C. Thymalfasin is also used for the treatment of chemotherapy-induced immunosuppression, and to enhance the efficacy of influenza and hepatitis B vaccines in immunocompromised patients. f 0 90 39 0 0 39 111 NA 88 49 InChI=1S/C129H215N33O55/c1-18-59(10)98(159-114(201)76(36-42-91(181)182)146-120(207)83(53-164)154-121(208)84(54-165)155-127(214)99(63(14)166)160-118(205)80(51-94(187)188)152-123(210)95(56(4)5)156-104(191)62(13)135-102(189)60(11)137-115(202)78(49-92(183)184)151-119(206)82(52-163)138-66(17)169)125(212)161-101(65(16)168)128(215)162-100(64(15)167)126(213)147-70(30-22-26-46-133)109(196)150-79(50-93(185)186)117(204)149-77(47-55(2)3)116(203)142-69(29-21-25-45-132)108(195)144-73(33-39-88(175)176)110(197)141-67(27-19-23-43-130)106(193)140-68(28-20-24-44-131)107(194)145-75(35-41-90(179)180)113(200)157-97(58(8)9)124(211)158-96(57(6)7)122(209)148-74(34-40-89(177)178)111(198)143-71(31-37-86(171)172)105(192)136-61(12)103(190)139-72(32-38-87(173)174)112(199)153-81(129(216)217)48-85(134)170/h55-65,67-84,95-101,163-168H,18-54,130-133H2,1-17H3,(H2,134,170)(H,135,189)(H,136,192)(H,137,202)(H,138,169)(H,139,190)(H,140,193)(H,141,197)(H,142,203)(H,143,198)(H,144,195)(H,145,194)(H,146,207)(H,147,213)(H,148,209)(H,149,204)(H,150,196)(H,151,206)(H,152,210)(H,153,199)(H,154,208)(H,155,214)(H,156,191)(H,157,200)(H,158,211)(H,159,201)(H,160,205)(H,161,212)(H,162,215)(H,171,172)(H,173,174)(H,175,176)(H,177,178)(H,179,180)(H,181,182)(H,183,184)(H,185,186)(H,187,188)(H,216,217)/t59-,60-,61-,62-,63+,64+,65+,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,95-,96-,97-,98-,99-,100-,101-/m0/s1 CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(C)=O)C(C)C)[C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(N)=O)C(O)=O 67 NZVYCXVTEHPMHE-ZSUJOUNUSA-N 3815 C149H246N44O42S 3357.93 2433 -4.75 86168-78-7 1446.9 3 sermorelin -morelin " -INDIGO-08151712122D 237239 0 0 0 0 0 0 0 0999 V2000 49.2533 8.5676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 48.8016 9.2580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 48.0576 7.7852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 47.7653 5.6222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 48.2967 3.5051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 48.0044 1.3420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 48.5359 -0.7751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 48.2436 -2.9381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 48.7750 -5.0552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 48.4827 -7.2183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 49.0142 -9.3354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 47.3667 -9.4274 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 45.2676 -8.8291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 43.5404 -7.4944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41.4413 -6.8961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39.7142 -5.5615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.6150 -4.9632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.8879 -3.6285 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.7887 -3.0302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0616 -1.6955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.9624 -1.0972 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2353 0.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1361 0.8358 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4090 2.1704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.3098 2.7687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.5827 4.1034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.4836 4.7017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.7564 6.0364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6573 6.6347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9301 7.9693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1861 6.4966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 47.6059 8.4756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.5262 9.9023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.8982 10.6387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.4464 11.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.8184 12.0654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.6422 12.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.0142 12.8478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 49.0939 11.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.7219 10.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.9779 9.2120 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 46.7822 8.4296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48.1373 6.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.8619 7.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.6856 7.0489 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 48.9610 6.4046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47.8450 4.1954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.0407 4.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.4925 4.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.1204 3.5511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 50.3162 4.3335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48.2170 4.9318 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 47.0213 4.1494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48.3764 2.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.1010 2.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.9247 2.7687 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 49.2002 2.1244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48.0842 -0.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.2799 0.6977 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 49.6519 1.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.4562 0.6517 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 49.3596 -0.7290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.7316 0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.2604 -0.1307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48.6156 -2.2018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.3402 -1.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.9682 -2.2938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.4199 -2.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.0479 -3.7205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.2242 -3.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.7724 -3.0762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.1444 -2.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.1639 -1.5114 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 49.4393 -2.1557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48.3233 -4.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.9707 -4.2728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48.6953 -3.6285 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 49.8910 -2.8461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.5190 -3.5825 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 47.4996 -4.4109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48.8547 -6.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.5793 -5.8376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.2073 -6.5740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.6590 -7.2643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 46.3836 -6.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48.4030 -5.7916 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 49.6785 -6.4359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48.5624 -8.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.7582 -7.8626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.1302 -7.1262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48.9344 -7.9086 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 47.7387 -8.6910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47.8184 -10.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.0939 -10.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.9176 -10.7160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.2896 -9.9797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.1133 -9.9337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.5650 -10.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.3887 -10.5780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 51.1930 -11.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.3693 -11.4064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.6422 -10.0717 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 47.4464 -10.8541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46.0913 -8.7831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.1710 -10.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.3473 -10.2558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.9753 -10.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.1516 -11.0382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 43.7796 -11.7746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.2313 -12.4649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 42.9559 -11.8206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 46.5430 -9.4734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 46.4633 -8.0467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.9922 -8.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.1082 -5.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.7362 -6.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.1879 -7.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.8159 -8.1388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 45.0284 -4.5490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 44.6564 -5.2853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.6202 -8.9211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42.2650 -6.8501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.5210 -8.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.7167 -7.5405 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 42.7964 -8.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.3447 -8.2768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.6370 -6.1137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.1659 -6.2518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.0862 -4.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.3616 -5.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.9896 -6.2058 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 41.2819 -4.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.9099 -4.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.7939 -6.9882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.4387 -4.9171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.8904 -5.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.8107 -4.1808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3396 -4.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.5353 -3.5364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.0836 -2.8461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.4556 -2.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.2793 -2.0637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.0039 -1.4194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.1633 -4.2728 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.9676 -5.0552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.6124 -2.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4964 -5.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6921 -4.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0641 -3.6745 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 33.4167 -3.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8684 -4.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9844 -2.2478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5133 -2.3859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7090 -1.6035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2573 -0.9131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.3370 -2.3398 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 32.1413 -3.1222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7861 -1.0512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8659 -2.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2379 -1.7415 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 31.1581 -0.3148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.6870 -0.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8827 0.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7064 0.3755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0784 1.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9021 1.1579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.2741 1.8943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8224 2.5846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.0979 1.9403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.5107 -0.4069 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 28.3150 -1.1893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.9599 0.8818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1193 -1.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4913 -1.2353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0396 -0.5449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4116 0.1914 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 27.1990 -3.3984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5710 -2.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3319 1.6181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8607 1.4801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2521 3.0449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0564 2.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6844 1.5261 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 27.6514 2.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8801 2.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4887 0.7437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1336 2.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0176 0.6056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2133 1.3880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5853 2.1244 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.9378 2.0324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3896 1.3420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5056 3.5511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.0344 3.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2301 4.1954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7784 4.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1504 5.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9741 5.6682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.6987 6.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8581 3.4591 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.6624 2.6767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3073 4.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3870 3.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5633 3.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1116 3.9653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1913 2.5386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7590 4.0574 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.6793 5.4841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2081 5.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4038 6.1284 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.9521 6.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0318 5.3920 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.5996 6.9108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2276 6.1744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8361 4.6097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4810 6.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7370 5.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5607 5.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9327 5.9903 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5413 4.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3650 4.4716 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 15.8530 7.4171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3818 7.2790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5776 8.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1258 8.7517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2056 7.3250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.0098 6.5426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7344 7.1869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6547 8.6137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8310 8.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3793 9.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5555 9.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1038 9.9023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2801 9.8563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4758 10.6387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1064 7.9233 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9107 7.1409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 32 1 0 0 0 0 4 43 1 0 0 0 0 5 47 1 0 0 0 0 6 54 1 0 0 0 0 7 58 1 0 0 0 0 8 65 1 0 0 0 0 9 75 1 0 0 0 0 10 81 1 0 0 0 0 11 88 1 0 0 0 0 12 93 1 0 0 0 0 13104 1 0 0 0 0 14114 1 0 0 0 0 15122 1 0 0 0 0 16128 1 0 0 0 0 17135 1 0 0 0 0 18138 1 0 0 0 0 19146 1 0 0 0 0 20153 1 0 0 0 0 21158 1 0 0 0 0 22162 1 0 0 0 0 23172 1 0 0 0 0 24180 1 0 0 0 0 25187 1 0 0 0 0 26194 1 0 0 0 0 27202 1 0 0 0 0 28209 1 0 0 0 0 29216 1 0 0 0 0 30223 1 0 0 0 0 31228 1 0 0 0 0 41 2 1 6 0 0 0 41 32 1 0 0 0 0 32 42 2 0 0 0 0 41 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 40 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 2 0 0 0 0 45 3 1 0 0 0 0 45 43 1 0 0 0 0 43 46 2 0 0 0 0 45 44 1 6 0 0 0 52 4 1 1 0 0 0 52 47 1 0 0 0 0 47 53 2 0 0 0 0 52 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 2 0 0 0 0 56 5 1 0 0 0 0 56 54 1 0 0 0 0 54 57 2 0 0 0 0 56 55 1 6 0 0 0 61 6 1 1 0 0 0 61 58 1 0 0 0 0 58 64 2 0 0 0 0 63 59 1 0 0 0 0 59 60 1 1 0 0 0 59 61 1 0 0 0 0 62 63 1 0 0 0 0 73 7 1 6 0 0 0 73 65 1 0 0 0 0 65 74 2 0 0 0 0 73 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 2 0 0 0 0 67 72 1 0 0 0 0 68 69 1 0 0 0 0 69 70 2 0 0 0 0 70 71 1 0 0 0 0 71 72 2 0 0 0 0 77 8 1 1 0 0 0 77 75 1 0 0 0 0 75 80 2 0 0 0 0 79 76 1 1 0 0 0 79 77 1 0 0 0 0 78 79 1 0 0 0 0 86 9 1 6 0 0 0 86 81 1 0 0 0 0 81 87 2 0 0 0 0 86 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 83 85 2 0 0 0 0 91 10 1 1 0 0 0 91 88 1 0 0 0 0 88 92 2 0 0 0 0 91 89 1 0 0 0 0 89 90 1 0 0 0 0 102 11 1 1 0 0 0 102 93 1 0 0 0 0 93103 2 0 0 0 0 102 94 1 0 0 0 0 94 95 1 0 0 0 0 95 96 2 0 0 0 0 95101 1 0 0 0 0 96 97 1 0 0 0 0 97 98 2 0 0 0 0 98 99 1 0 0 0 0 98100 1 0 0 0 0 100101 2 0 0 0 0 112 12 1 1 0 0 0 112104 1 0 0 0 0 104113 2 0 0 0 0 112105 1 0 0 0 0 105106 1 0 0 0 0 106107 1 0 0 0 0 107108 1 0 0 0 0 108109 1 0 0 0 0 109110 1 0 0 0 0 109111 2 0 0 0 0 118 13 1 6 0 0 0 118114 1 0 0 0 0 114121 2 0 0 0 0 120115 1 0 0 0 0 115116 1 0 0 0 0 116117 1 0 0 0 0 117118 1 0 0 0 0 119120 1 0 0 0 0 124 14 1 1 0 0 0 124122 1 0 0 0 0 122127 2 0 0 0 0 126123 1 0 0 0 0 126124 1 0 0 0 0 125126 1 0 0 0 0 131 15 1 6 0 0 0 131128 1 0 0 0 0 128134 2 0 0 0 0 133129 1 0 0 0 0 133130 1 0 0 0 0 130131 1 0 0 0 0 132133 1 0 0 0 0 16136 1 0 0 0 0 136135 1 0 0 0 0 135137 2 0 0 0 0 144 17 1 6 0 0 0 144138 1 0 0 0 0 138145 2 0 0 0 0 144139 1 0 0 0 0 139140 1 0 0 0 0 140141 1 0 0 0 0 141142 1 0 0 0 0 141143 2 0 0 0 0 149 18 1 1 0 0 0 149146 1 0 0 0 0 146152 2 0 0 0 0 151147 1 0 0 0 0 151148 1 0 0 0 0 148149 1 0 0 0 0 150151 1 0 0 0 0 156 19 1 6 0 0 0 156153 1 0 0 0 0 153157 2 0 0 0 0 156154 1 0 0 0 0 154155 1 0 0 0 0 160 20 1 0 0 0 0 160158 1 0 0 0 0 158161 2 0 0 0 0 160159 1 1 0 0 0 170 21 1 6 0 0 0 170162 1 0 0 0 0 162171 2 0 0 0 0 170163 1 0 0 0 0 163164 1 0 0 0 0 164165 1 0 0 0 0 165166 1 0 0 0 0 166167 1 0 0 0 0 167168 1 0 0 0 0 167169 2 0 0 0 0 176 22 1 1 0 0 0 176172 1 0 0 0 0 172179 2 0 0 0 0 178173 1 0 0 0 0 173174 1 0 0 0 0 174175 1 0 0 0 0 175176 1 0 0 0 0 177178 1 0 0 0 0 183 23 1 6 0 0 0 183180 1 0 0 0 0 180186 2 0 0 0 0 185181 1 0 0 0 0 185182 1 0 0 0 0 182183 1 0 0 0 0 184185 1 0 0 0 0 190 24 1 1 0 0 0 190187 1 0 0 0 0 187193 2 0 0 0 0 192188 1 0 0 0 0 192189 1 0 0 0 0 189190 1 0 0 0 0 191192 1 0 0 0 0 200 25 1 6 0 0 0 200194 1 0 0 0 0 194201 2 0 0 0 0 200195 1 0 0 0 0 195196 1 0 0 0 0 196197 1 0 0 0 0 197198 1 0 0 0 0 197199 2 0 0 0 0 207 26 1 1 0 0 0 207202 1 0 0 0 0 202208 2 0 0 0 0 207203 1 0 0 0 0 203204 1 0 0 0 0 204205 1 0 0 0 0 204206 2 0 0 0 0 212 27 1 6 0 0 0 212209 1 0 0 0 0 209215 2 0 0 0 0 214210 1 0 0 0 0 210211 1 1 0 0 0 210212 1 0 0 0 0 213214 1 0 0 0 0 219 28 1 1 0 0 0 219216 1 0 0 0 0 216222 2 0 0 0 0 221217 1 0 0 0 0 217218 1 0 0 0 0 218219 1 0 0 0 0 220221 1 0 0 0 0 226 29 1 6 0 0 0 226223 1 0 0 0 0 223227 2 0 0 0 0 226224 1 0 0 0 0 224225 1 0 0 0 0 236 30 1 6 0 0 0 236228 1 0 0 0 0 228237 2 0 0 0 0 236229 1 0 0 0 0 229230 1 0 0 0 0 230231 1 0 0 0 0 231232 1 0 0 0 0 232233 1 0 0 0 0 233234 1 0 0 0 0 233235 2 0 0 0 0 M END " The biologically active fragment of human growth hormone-releasing factor, consisting of GHRH(1-29)-amide. This N-terminal sequence is identical in several mammalian species, such as human, pig, and cattle. It is used to diagnose or treat patients with GROWTH HORMONE deficiency. f 18 94 37 0 0 37 115 NA 86 52 InChI=1S/C149H246N44O42S/c1-20-77(13)116(191-122(211)81(17)168-132(221)104(66-113(204)205)178-121(210)79(15)167-123(212)88(152)62-84-39-43-86(198)44-40-84)145(234)185-102(63-83-32-23-22-24-33-83)138(227)193-118(82(18)197)146(235)186-103(65-111(155)202)137(226)189-108(71-196)142(231)182-101(64-85-41-45-87(199)46-42-85)136(225)175-93(38-31-56-165-149(161)162)126(215)174-91(35-26-28-53-151)131(220)190-115(76(11)12)143(232)184-97(58-72(3)4)124(213)166-68-112(203)170-94(47-49-109(153)200)128(217)180-100(61-75(9)10)135(224)188-106(69-194)140(229)169-80(16)120(209)172-92(37-30-55-164-148(159)160)125(214)173-90(34-25-27-52-150)127(216)179-99(60-74(7)8)134(223)181-98(59-73(5)6)133(222)176-95(48-50-110(154)201)129(218)183-105(67-114(206)207)139(228)192-117(78(14)21-2)144(233)177-96(51-57-236-19)130(219)187-107(70-195)141(230)171-89(119(156)208)36-29-54-163-147(157)158/h22-24,32-33,39-46,72-82,88-108,115-118,194-199H,20-21,25-31,34-38,47-71,150-152H2,1-19H3,(H2,153,200)(H2,154,201)(H2,155,202)(H2,156,208)(H,166,213)(H,167,212)(H,168,221)(H,169,229)(H,170,203)(H,171,230)(H,172,209)(H,173,214)(H,174,215)(H,175,225)(H,176,222)(H,177,233)(H,178,210)(H,179,216)(H,180,217)(H,181,223)(H,182,231)(H,183,218)(H,184,232)(H,185,234)(H,186,235)(H,187,219)(H,188,224)(H,189,226)(H,190,220)(H,191,211)(H,192,228)(H,193,227)(H,204,205)(H,206,207)(H4,157,158,163)(H4,159,160,164)(H4,161,162,165)/t77-,78-,79-,80-,81-,82+,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,115-,116-,117-,118-/m0/s1 CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O 86 WGWPRVFKDLAUQJ-MITYVQBRSA-N 5009 C23H30N8O 434.548 5218 2.06 -3.28 1211441-98-3 91.21 0 ribociclib 6 -ciclib " -INDIGO-08151712122D 32 36 0 0 0 0 0 0 0 0999 V2000 -4.5670 1.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2814 0.7072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2814 -0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5670 -0.5304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8525 -0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8525 0.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0679 -0.3728 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5830 0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0679 0.9620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8130 -1.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7580 0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2979 -1.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8130 -2.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0284 -2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0284 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3455 1.0091 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3455 -0.4199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5205 1.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7580 1.7235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9959 -0.5304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7104 -0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7104 0.7071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4249 1.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1393 0.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1393 -0.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4249 -0.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8538 1.1197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.8538 1.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5683 2.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2828 1.9447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.2828 1.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5683 0.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 3 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 24 27 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 27 28 1 0 0 0 0 27 32 1 0 0 0 0 M END " Ribociclib is an inhibitor of cyclin-dependent kinase (CDK) 4 and 6. These kinases are activated upon binding to D-cyclins and play a crucial role in signaling pathways which lead to cell cycle progression and cellular proliferation. The cyclin D-CDK4/6 complex regulates cell cycle progression through phosphorylation of the retinoblastoma protein (pRb). In vitro, ribociclib decreased pRb phosphorylation leading to arrest in the G1 phase of the cell cycle and reduced cell proliferation in breast cancer cell lines. In vivo, treatment with single agent ribociclib in a rat xenograft model with human tumor cells led to decreased tumor volumes, which correlated with inhibition of pRb phosphorylation. In studies using patient-derived estrogen receptor positive breast cancer xenograft models, combination of ribociclib and antiestrogen (e.g. letrozole) resulted in increased tumor growth inhibition compared to each drug alone. f 11 11 1 0 0 1 5 NA 9 2 InChI=1S/C23H30N8O/c1-29(2)22(32)19-13-16-14-26-23(28-21(16)31(19)17-5-3-4-6-17)27-20-8-7-18(15-25-20)30-11-9-24-10-12-30/h7-8,13-15,17,24H,3-6,9-12H2,1-2H3,(H,25,26,27,28) CN(C)C(=O)C1=CC2=C(N=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2)N1C1CCCC1 26 2 RHXHGRAEPCAFML-UHFFFAOYSA-N ONP 3819 C153H225N43O49S 3482.8 2994 -4.71 9007-92-5 1538.74 3 glucagon 17 -glutide " -INDIGO-08151712122D 247253 0 0 0 0 0 0 0 0999 V2000 65.1606 -5.9927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 65.9306 -5.6964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 64.6474 -4.6591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 62.5942 -3.9183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 60.4127 -3.9924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 58.3595 -3.2515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 56.1781 -3.3256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 54.1249 -2.5847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 51.9434 -2.6588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 49.8902 -1.9179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 47.7087 -1.9920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 45.6556 -1.2511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 43.4741 -1.3252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41.4209 -0.5843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39.2394 -0.6584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.1863 0.0824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.0048 0.0084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.9516 0.7492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.7701 0.6751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7170 1.4160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5355 1.3419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4823 2.0828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.3008 2.0087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.2477 2.7496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.0662 2.6755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.0130 3.4164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7564 1.7865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.1413 -0.3621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.2963 -2.2143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.6812 -4.3628 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.8361 -6.2150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 65.4173 -4.3628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 66.8288 -4.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 67.4705 -5.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 68.2672 -4.8894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 68.7171 -5.5809 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 68.1985 -6.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 67.4280 -5.9276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 66.0589 -4.8814 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 65.5456 -3.5478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 63.2358 -4.4369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 64.1341 -3.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 63.4924 -2.8070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 64.0057 -4.1405 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 63.1075 -5.2518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 61.1826 -3.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.6959 -5.0296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.9260 -5.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.7977 -6.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.4393 -6.6595 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 60.0277 -6.4372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 61.8243 -4.2146 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 61.3110 -2.8810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 59.0012 -3.7701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.7711 -3.4737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.8728 -4.5850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 56.9480 -3.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.1029 -4.8814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 57.5896 -3.5478 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 56.6913 -4.6591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.4613 -4.3628 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 57.0763 -2.2143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 54.7665 -3.1033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.6648 -1.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.0231 -1.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.2532 -1.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.6116 -1.2511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.7399 -0.4362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.5099 -0.1398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.1515 -0.6584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.5364 -2.8070 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 54.6382 -3.9183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 52.7133 -2.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.8682 -4.2146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 53.3550 -2.8810 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 52.4567 -3.9924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.2266 -3.6960 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 52.8417 -1.5475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 50.5318 -2.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.4301 -1.3252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.7885 -0.8066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 51.3018 -2.1402 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 50.4035 -3.2515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48.4787 -1.6956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.9920 -3.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.2220 -3.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.5804 -2.8070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48.0937 -4.1405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 49.1203 -2.2143 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 48.6070 -0.8807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46.2972 -1.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.1955 -0.6584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.5538 -0.1398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.7839 -0.4362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.1423 0.0824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.2706 0.8974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.6290 1.4160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46.0406 1.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.6822 0.6751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.0671 -1.4734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 46.1689 -2.5847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44.2440 -1.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.7573 -2.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.9874 -2.6588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44.8856 -1.5475 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 44.3724 -0.2139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42.0625 -1.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.4475 1.3419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.3192 0.5270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.9608 0.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.8325 -0.8066 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 41.9342 2.6755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41.8059 1.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.9342 -1.9179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.0094 -0.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.5227 -1.6956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.7527 -1.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.6244 -2.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.8545 -3.1033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.2129 -2.5847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.4429 -2.8810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.3412 -1.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.1111 -1.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.6510 -0.8807 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 40.1377 0.4529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.8279 -0.4362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.2129 2.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.7262 0.6751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5978 -0.1398 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 37.3146 0.8974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.0845 1.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.6996 -1.2511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.7747 0.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2880 -1.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5181 -1.3252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3898 -2.1402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.8765 -0.8066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.4163 -0.2139 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.9031 1.1197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.5932 0.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4915 1.3419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8499 1.8605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.3632 0.5270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 33.4649 -0.5843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.5401 0.9715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0534 -0.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2834 -0.6584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1551 -1.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3852 -1.7697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.2569 -2.5847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8985 -3.1033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.4869 -2.8810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.1817 0.4529 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 31.6684 1.7865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.3586 0.8974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2569 2.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0268 2.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1551 3.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9250 3.4164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0534 4.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4118 4.7499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.8233 4.5277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.1285 1.1938 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.2303 0.0824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.3054 1.6383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8187 0.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9470 1.1197 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 27.4338 2.4532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.1239 1.5642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0222 2.6755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3806 3.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5089 4.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8673 4.5277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2788 4.3054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.8939 1.8605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 24.9956 0.7492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0708 2.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5841 0.9715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8141 0.6751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6858 -0.1398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1725 1.1938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7124 1.7865 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.1991 3.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8893 2.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7875 3.3423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1459 3.8609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3760 3.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7344 4.0832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8627 4.8981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6326 5.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2743 4.6759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6592 2.5273 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.7610 1.4160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8361 2.9718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9910 1.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4777 2.4532 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.5795 1.3419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3494 1.6383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9644 3.7868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6546 2.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5529 4.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9113 4.5277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0396 5.3426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8095 5.6390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.3980 5.8612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4246 3.1941 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.5263 2.0828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1148 2.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6015 3.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7298 4.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4645 4.8288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3347 5.6435 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5198 5.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1459 5.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3221 4.9925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8721 5.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2460 6.4194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0698 6.4633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2431 3.1200 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.3448 2.0087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2697 0.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9599 -0.4362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8581 0.6751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6281 0.9715 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.3714 -0.6584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7298 -0.1398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0396 0.7492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6546 -1.6956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1945 -1.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5529 -0.5843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7830 -0.8807 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.6061 -1.3252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9644 -0.8066 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 15.8847 -1.9920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8095 -3.5478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3980 -3.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2697 -4.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9113 -4.6591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.4997 -4.4369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1679 -3.0292 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.5795 -3.2515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1945 -5.6964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7344 -5.1037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3228 -4.8814 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.2211 -3.7701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0928 -4.5850 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.4246 -5.9927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 32 1 0 0 0 0 4 41 1 0 0 0 0 5 46 1 0 0 0 0 6 54 1 0 0 0 0 7 57 1 0 0 0 0 8 63 1 0 0 0 0 9 73 1 0 0 0 0 10 79 1 0 0 0 0 11 84 1 0 0 0 0 12 91 1 0 0 0 0 13102 1 0 0 0 0 14107 1 0 0 0 0 15115 1 0 0 0 0 16126 1 0 0 0 0 17133 1 0 0 0 0 18140 1 0 0 0 0 19145 1 0 0 0 0 20155 1 0 0 0 0 21165 1 0 0 0 0 22169 1 0 0 0 0 23177 1 0 0 0 0 24184 1 0 0 0 0 25194 1 0 0 0 0 26200 1 0 0 0 0 27208 1 0 0 0 0 28221 1 0 0 0 0 29228 1 0 0 0 0 30235 1 0 0 0 0 31242 1 0 0 0 0 39 2 1 6 0 0 0 39 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 34 38 1 0 0 0 0 39 32 1 0 0 0 0 32 40 2 0 0 0 0 44 3 1 6 0 0 0 44 42 1 0 0 0 0 42 43 1 0 0 0 0 44 41 1 0 0 0 0 41 45 2 0 0 0 0 52 4 1 1 0 0 0 52 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 2 0 0 0 0 52 46 1 0 0 0 0 46 53 2 0 0 0 0 5 55 1 0 0 0 0 55 54 1 0 0 0 0 54 56 2 0 0 0 0 60 61 1 0 0 0 0 61 58 1 6 0 0 0 61 59 1 0 0 0 0 59 6 1 1 0 0 0 59 57 1 0 0 0 0 57 62 2 0 0 0 0 71 7 1 6 0 0 0 71 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 66 67 1 0 0 0 0 67 68 2 0 0 0 0 68 69 1 0 0 0 0 69 70 2 0 0 0 0 65 70 1 0 0 0 0 71 63 1 0 0 0 0 63 72 2 0 0 0 0 76 77 1 0 0 0 0 77 74 1 6 0 0 0 77 75 1 0 0 0 0 75 8 1 1 0 0 0 75 73 1 0 0 0 0 73 78 2 0 0 0 0 82 9 1 6 0 0 0 82 80 1 0 0 0 0 80 81 1 0 0 0 0 82 79 1 0 0 0 0 79 83 2 0 0 0 0 89 10 1 1 0 0 0 89 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 86 88 2 0 0 0 0 89 84 1 0 0 0 0 84 90 2 0 0 0 0 100 11 1 6 0 0 0 100 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 2 0 0 0 0 94 95 1 0 0 0 0 95 96 2 0 0 0 0 96 97 1 0 0 0 0 96 98 1 0 0 0 0 98 99 2 0 0 0 0 93 99 1 0 0 0 0 100 91 1 0 0 0 0 91101 2 0 0 0 0 105 12 1 1 0 0 0 105103 1 0 0 0 0 103104 1 0 0 0 0 105102 1 0 0 0 0 102106 2 0 0 0 0 112113 1 0 0 0 0 113108 1 0 0 0 0 108109 1 0 0 0 0 109110 1 0 0 0 0 110111 1 0 0 0 0 111 13 1 6 0 0 0 111107 1 0 0 0 0 107114 2 0 0 0 0 124 14 1 1 0 0 0 124116 1 0 0 0 0 116117 1 0 0 0 0 117118 2 0 0 0 0 118119 1 0 0 0 0 119120 2 0 0 0 0 120121 1 0 0 0 0 120122 1 0 0 0 0 122123 2 0 0 0 0 117123 1 0 0 0 0 124115 1 0 0 0 0 115125 2 0 0 0 0 130131 1 0 0 0 0 131127 1 0 0 0 0 131128 1 0 0 0 0 128129 1 0 0 0 0 129 15 1 6 0 0 0 129126 1 0 0 0 0 126132 2 0 0 0 0 138 16 1 1 0 0 0 138134 1 0 0 0 0 134135 1 0 0 0 0 135136 1 0 0 0 0 135137 2 0 0 0 0 138133 1 0 0 0 0 133139 2 0 0 0 0 143 17 1 6 0 0 0 143141 1 0 0 0 0 141142 1 0 0 0 0 143140 1 0 0 0 0 140144 2 0 0 0 0 153 18 1 1 0 0 0 153146 1 0 0 0 0 146147 1 0 0 0 0 147148 1 0 0 0 0 148149 1 0 0 0 0 149150 1 0 0 0 0 150151 1 0 0 0 0 150152 2 0 0 0 0 153145 1 0 0 0 0 145154 2 0 0 0 0 163 19 1 6 0 0 0 163156 1 0 0 0 0 156157 1 0 0 0 0 157158 1 0 0 0 0 158159 1 0 0 0 0 159160 1 0 0 0 0 160161 1 0 0 0 0 160162 2 0 0 0 0 163155 1 0 0 0 0 155164 2 0 0 0 0 167166 1 1 0 0 0 167 20 1 0 0 0 0 167165 1 0 0 0 0 165168 2 0 0 0 0 175 21 1 6 0 0 0 175170 1 0 0 0 0 170171 1 0 0 0 0 171172 1 0 0 0 0 172173 1 0 0 0 0 172174 2 0 0 0 0 175169 1 0 0 0 0 169176 2 0 0 0 0 182 22 1 1 0 0 0 182178 1 0 0 0 0 178179 1 0 0 0 0 179180 1 0 0 0 0 179181 2 0 0 0 0 182177 1 0 0 0 0 177183 2 0 0 0 0 192 23 1 6 0 0 0 192185 1 0 0 0 0 185186 1 0 0 0 0 186187 2 0 0 0 0 187188 1 0 0 0 0 188189 2 0 0 0 0 189190 1 0 0 0 0 190191 2 0 0 0 0 186191 1 0 0 0 0 192184 1 0 0 0 0 184193 2 0 0 0 0 197198 1 0 0 0 0 198195 1 0 0 0 0 198196 1 0 0 0 0 196 24 1 1 0 0 0 196194 1 0 0 0 0 194199 2 0 0 0 0 206 25 1 6 0 0 0 206201 1 0 0 0 0 201202 1 0 0 0 0 202203 1 0 0 0 0 203204 1 0 0 0 0 203205 2 0 0 0 0 206200 1 0 0 0 0 200207 2 0 0 0 0 219 26 1 6 0 0 0 219209 1 0 0 0 0 209210 1 0 0 0 0 210211 2 0 0 0 0 211212 1 0 0 0 0 212213 1 0 0 0 0 213214 2 0 0 0 0 210214 1 0 0 0 0 214215 1 0 0 0 0 215216 2 0 0 0 0 216217 1 0 0 0 0 217218 2 0 0 0 0 213218 1 0 0 0 0 219208 1 0 0 0 0 208220 2 0 0 0 0 225226 1 0 0 0 0 226222 1 0 0 0 0 226223 1 0 0 0 0 223224 1 0 0 0 0 224 27 1 6 0 0 0 224221 1 0 0 0 0 221227 2 0 0 0 0 232233 1 0 0 0 0 233229 1 0 0 0 0 229230 1 0 0 0 0 230231 1 0 0 0 0 231 28 1 1 0 0 0 231228 1 0 0 0 0 228234 2 0 0 0 0 240 29 1 6 0 0 0 240236 1 0 0 0 0 236237 1 0 0 0 0 237238 1 0 0 0 0 237239 2 0 0 0 0 240235 1 0 0 0 0 235241 2 0 0 0 0 245246 1 0 0 0 0 246243 1 1 0 0 0 246244 1 0 0 0 0 244 30 1 1 0 0 0 244242 1 0 0 0 0 242247 2 0 0 0 0 M END " A 29-amino acid pancreatic peptide derived from proglucagon which is also the precursor of intestinal GLUCAGON-LIKE PEPTIDES. Glucagon is secreted by PANCREATIC ALPHA CELLS and plays an important role in regulation of BLOOD GLUCOSE concentration, ketone metabolism, and several other biochemical and physiological processes. (From Gilman et al., Goodman and Gilman's The Pharmacological Basis of Therapeutics, 9th ed, p1511) f 35 80 38 0 0 38 113 NA 92 55 InChI=1S/C153H225N43O49S/c1-72(2)52-97(133(226)176-96(47-51-246-11)132(225)184-104(60-115(159)209)143(236)196-123(78(10)203)151(244)245)179-137(230)103(58-83-64-167-89-29-19-18-28-87(83)89)183-131(224)95(43-46-114(158)208)177-148(241)120(74(5)6)194-141(234)101(54-79-24-14-12-15-25-79)182-138(231)105(61-117(211)212)185-130(223)94(42-45-113(157)207)171-124(217)75(7)170-127(220)91(31-22-49-165-152(160)161)172-128(221)92(32-23-50-166-153(162)163)174-146(239)110(69-199)191-140(233)107(63-119(215)216)186-134(227)98(53-73(3)4)178-135(228)99(56-81-33-37-85(204)38-34-81)180-129(222)90(30-20-21-48-154)173-145(238)109(68-198)190-136(229)100(57-82-35-39-86(205)40-36-82)181-139(232)106(62-118(213)214)187-147(240)111(70-200)192-150(243)122(77(9)202)195-142(235)102(55-80-26-16-13-17-27-80)188-149(242)121(76(8)201)193-116(210)66-168-126(219)93(41-44-112(156)206)175-144(237)108(67-197)189-125(218)88(155)59-84-65-164-71-169-84/h12-19,24-29,33-40,64-65,71-78,88,90-111,120-123,167,197-205H,20-23,30-32,41-63,66-70,154-155H2,1-11H3,(H2,156,206)(H2,157,207)(H2,158,208)(H2,159,209)(H,164,169)(H,168,219)(H,170,220)(H,171,217)(H,172,221)(H,173,238)(H,174,239)(H,175,237)(H,176,226)(H,177,241)(H,178,228)(H,179,230)(H,180,222)(H,181,232)(H,182,231)(H,183,224)(H,184,225)(H,185,223)(H,186,227)(H,187,240)(H,188,242)(H,189,218)(H,190,229)(H,191,233)(H,192,243)(H,193,210)(H,194,234)(H,195,235)(H,196,236)(H,211,212)(H,213,214)(H,215,216)(H,244,245)(H4,160,161,165)(H4,162,163,166)/t75-,76+,77+,78+,88-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,120-,121-,122-,123-/m0/s1 CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC1=CNC=N1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O 107 12 MASNOZXLGMXCHN-ZLPAWPGGSA-N 3817 C145H240N44O48S2 3431.9 2989 -4.12 47931-85-1 1508.21 3 calcitonin (salmon synthetic) 6 " -INDIGO-08151712122D 240244 0 0 0 0 0 0 0 0999 V2000 63.3210 -4.0637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 62.4966 -4.0314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 62.9243 -5.3211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 63.9407 -3.2266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 62.5118 -1.5766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 61.7973 0.4859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 59.6539 0.8984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 59.6539 -0.7516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 58.2249 -1.5766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 56.0815 -1.9891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 53.9381 -1.5766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 51.7947 -1.9891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 49.6513 -1.5766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 47.5079 -1.9891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 45.3645 -1.5766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 43.2210 -1.9891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41.0776 -1.5766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.9342 -1.9891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.7908 -1.5766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.6474 -1.9891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.5040 -1.5766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.3606 -1.9891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2172 -1.5766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0737 -1.9891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.3639 -0.5916 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.2362 1.2773 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.4955 2.5941 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.3678 4.4630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.6270 5.7798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.4993 7.6487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7586 8.9656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6309 10.8345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8901 12.1513 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7846 14.3570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 62.0993 -5.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.0828 -3.2266 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 61.0828 -4.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.8443 -4.5365 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 61.6143 -5.9886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 63.9407 -4.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 63.8315 -5.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 63.7201 -5.8591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 63.1792 -4.5365 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 64.6640 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 63.2262 -1.9891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 63.9407 -2.4016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 64.6552 -2.8141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 64.6552 -3.6391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 65.3696 -2.4016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 63.2262 -2.8141 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 63.9407 -1.5766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 61.7973 -0.3391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 63.9407 0.8984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 63.2262 -0.3391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 62.5118 -0.7516 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 62.5118 0.8984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 63.2262 0.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.0828 -0.7516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 60.3683 0.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.0828 1.7234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.7973 2.1359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 61.0828 0.8984 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 60.3683 -0.3391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 58.9394 -0.3391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.2249 1.7234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 58.9394 0.4859 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 57.5105 0.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.2249 0.8984 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 58.2249 -0.7516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 58.9394 -1.9891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.3683 -2.8141 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 60.3683 -1.9891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.6539 -1.5766 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 58.9394 -2.8141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 56.7960 -1.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.2249 -3.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.5105 -1.9891 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 56.7960 -3.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.5105 -2.8141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.7960 -0.7516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 54.6526 -1.9891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.6526 0.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.3670 -0.7516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.3670 -1.5766 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 53.9381 -0.7516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.6526 -0.3391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.6526 -2.8141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 52.5092 -1.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.2236 -1.9891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.5092 -0.7516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 50.3658 -1.9891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.3658 0.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.3658 -0.3391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.0802 -0.7516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.0802 -1.5766 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 49.6513 1.7234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 49.6513 0.8984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.3658 -2.8141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48.2223 -1.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.5079 -2.8141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.9368 -2.8141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.9368 -1.9891 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 48.2223 -4.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.2223 -3.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.2223 -0.7516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46.0789 -1.9891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.7934 -0.7516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.0789 -0.3391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46.7934 -1.5766 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 46.0789 -2.8141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.9355 -1.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.6500 -2.8141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.3645 -3.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.3645 -4.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.6500 -4.4641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 46.0789 -4.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44.6500 -1.9891 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 43.9355 -0.7516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41.7921 -1.9891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.5066 -0.7516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.2210 -0.3391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.2210 0.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.9355 0.8984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42.5066 0.8984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42.5066 -1.5766 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 41.7921 -2.8141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.6487 -1.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.9342 -2.8141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.3632 -2.8141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.3632 -1.9891 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 39.6487 -4.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.6487 -3.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.6487 -0.7516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.5053 -1.9891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.2197 -0.7516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.5053 -0.3391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.7516 -0.6746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1996 -0.0616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.6121 0.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.4190 0.4814 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.2197 -1.5766 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 37.5053 -2.8141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.3619 -1.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.7908 -4.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.7908 -3.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0763 -2.8141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0763 -1.9891 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 37.5053 -5.2891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.5053 -4.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3619 -0.7516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.2184 -1.9891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2184 0.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9329 -0.7516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9329 -1.5766 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 32.5040 -0.7516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2184 -0.3391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2184 -2.8141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.0750 -1.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7895 -2.8141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0750 -3.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0750 -4.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3606 -4.4641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7895 -4.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.7895 -1.9891 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 31.0750 -0.7516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.9316 -1.9891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9316 -0.3391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.6461 -1.5766 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 30.3606 -0.3391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6461 -0.7516 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 28.9316 -2.8141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.7882 -1.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7576 -2.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2056 -3.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4605 -4.1714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9085 -4.7845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1015 -4.6130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5495 -5.2261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.8466 -3.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3986 -3.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5027 -1.9891 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 26.7882 -0.7516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.1485 -0.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3201 -1.6535 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 24.7680 -2.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1805 -2.9811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9875 -2.8096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7616 -0.2945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4078 0.4703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8055 0.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5901 0.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2032 1.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9878 0.8095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6009 1.3616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3855 1.1066 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.4294 2.1685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.1924 0.2153 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.7947 -0.0817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2801 2.3392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0101 0.1732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4516 1.5322 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.0539 1.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8385 0.9802 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.8932 2.8912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5393 3.6560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9370 3.9531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7655 4.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9809 5.0150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.3786 5.3121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3239 3.4011 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.9262 3.1040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4116 5.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1416 3.3589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5832 4.7179 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.1855 4.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9701 4.1659 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.0247 6.0769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6709 6.8418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4555 6.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0578 6.2897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5432 8.7106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1016 7.3516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3170 7.6066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7147 7.9037 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.1563 9.2627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8024 10.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5870 9.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1893 9.4755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6748 11.8964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4486 10.7923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8463 11.0894 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.4047 9.7304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2332 10.5374 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.2878 12.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1201 13.6034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6352 12.9359 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.8102 12.9359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5553 12.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2227 11.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9406 13.5171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 35 3 1 0 0 0 0 40 4 1 0 0 0 0 45 5 1 0 0 0 0 52 6 1 0 0 0 0 59 7 1 0 0 0 0 64 8 1 0 0 0 0 70 9 1 0 0 0 0 75 10 1 0 0 0 0 81 11 1 0 0 0 0 88 12 1 0 0 0 0 91 13 1 0 0 0 0 99 14 1 0 0 0 0 106 15 1 0 0 0 0 111 16 1 0 0 0 0 119 17 1 0 0 0 0 127 18 1 0 0 0 0 134 19 1 0 0 0 0 143 20 1 0 0 0 0 151 21 1 0 0 0 0 158 22 1 0 0 0 0 166 23 1 0 0 0 0 172 24 1 0 0 0 0 183 25 1 0 0 0 0 189 26 1 0 0 0 0 199 27 1 0 0 0 0 205 28 1 0 0 0 0 212 29 1 0 0 0 0 218 30 1 0 0 0 0 221 31 1 0 0 0 0 226 32 1 0 0 0 0 229 33 1 0 0 0 0 235 34 1 0 0 0 0 36 71 1 0 0 0 0 38 2 1 6 0 0 0 38 37 1 0 0 0 0 37 36 1 0 0 0 0 38 35 1 0 0 0 0 35 39 2 0 0 0 0 43 3 1 6 0 0 0 43 41 1 0 0 0 0 41 42 1 0 0 0 0 43 40 1 0 0 0 0 40 44 2 0 0 0 0 50 4 1 6 0 0 0 50 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 2 0 0 0 0 50 45 1 0 0 0 0 45 51 2 0 0 0 0 56 57 1 0 0 0 0 57 53 1 0 0 0 0 57 54 1 0 0 0 0 54 55 1 0 0 0 0 55 5 1 6 0 0 0 55 52 1 0 0 0 0 52 58 2 0 0 0 0 62 6 1 6 0 0 0 62 60 1 0 0 0 0 60 61 1 0 0 0 0 62 59 1 0 0 0 0 59 63 2 0 0 0 0 67 68 1 0 0 0 0 68 65 1 1 0 0 0 68 66 1 0 0 0 0 66 7 1 6 0 0 0 66 64 1 0 0 0 0 64 69 2 0 0 0 0 73 8 1 1 0 0 0 73 72 1 0 0 0 0 72 71 1 0 0 0 0 73 70 1 0 0 0 0 70 74 2 0 0 0 0 78 79 1 0 0 0 0 79 76 1 0 0 0 0 79 77 1 0 0 0 0 77 9 1 1 0 0 0 77 75 1 0 0 0 0 75 80 2 0 0 0 0 85 86 1 0 0 0 0 86 82 1 0 0 0 0 86 83 1 0 0 0 0 83 84 1 0 0 0 0 84 10 1 6 0 0 0 84 81 1 0 0 0 0 81 87 2 0 0 0 0 11 89 1 0 0 0 0 89 88 1 0 0 0 0 88 90 2 0 0 0 0 96 97 1 0 0 0 0 97 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 94 95 1 0 0 0 0 95 12 1 6 0 0 0 95 91 1 0 0 0 0 91 98 2 0 0 0 0 103104 1 0 0 0 0 104100 1 0 0 0 0 104101 1 0 0 0 0 101102 1 0 0 0 0 102 13 1 1 0 0 0 102 99 1 0 0 0 0 99105 2 0 0 0 0 109 14 1 6 0 0 0 109107 1 0 0 0 0 107108 1 0 0 0 0 109106 1 0 0 0 0 106110 2 0 0 0 0 117 15 1 1 0 0 0 117112 1 0 0 0 0 112113 1 0 0 0 0 113114 1 0 0 0 0 114115 1 0 0 0 0 114116 2 0 0 0 0 117111 1 0 0 0 0 111118 2 0 0 0 0 125 16 1 6 0 0 0 125120 1 0 0 0 0 120121 1 0 0 0 0 121122 1 0 0 0 0 122123 1 0 0 0 0 122124 2 0 0 0 0 125119 1 0 0 0 0 119126 2 0 0 0 0 131132 1 0 0 0 0 132128 1 0 0 0 0 132129 1 0 0 0 0 129130 1 0 0 0 0 130 17 1 1 0 0 0 130127 1 0 0 0 0 127133 2 0 0 0 0 141 18 1 6 0 0 0 141135 1 0 0 0 0 135136 1 0 0 0 0 136137 2 0 0 0 0 137138 1 0 0 0 0 138139 1 0 0 0 0 139140 2 0 0 0 0 136140 1 0 0 0 0 141134 1 0 0 0 0 134142 2 0 0 0 0 148149 1 0 0 0 0 149144 1 0 0 0 0 144145 1 0 0 0 0 145146 1 0 0 0 0 146147 1 0 0 0 0 147 19 1 1 0 0 0 147143 1 0 0 0 0 143150 2 0 0 0 0 155156 1 0 0 0 0 156152 1 0 0 0 0 156153 1 0 0 0 0 153154 1 0 0 0 0 154 20 1 6 0 0 0 154151 1 0 0 0 0 151157 2 0 0 0 0 164 21 1 1 0 0 0 164159 1 0 0 0 0 159160 1 0 0 0 0 160161 1 0 0 0 0 161162 1 0 0 0 0 161163 2 0 0 0 0 164158 1 0 0 0 0 158165 2 0 0 0 0 169170 1 0 0 0 0 170167 1 6 0 0 0 170168 1 0 0 0 0 168 22 1 6 0 0 0 168166 1 0 0 0 0 166171 2 0 0 0 0 181 23 1 1 0 0 0 181173 1 0 0 0 0 173174 1 0 0 0 0 174175 2 0 0 0 0 175176 1 0 0 0 0 176177 2 0 0 0 0 177178 1 0 0 0 0 177179 1 0 0 0 0 179180 2 0 0 0 0 174180 1 0 0 0 0 181172 1 0 0 0 0 172182 2 0 0 0 0 188183 2 0 0 0 0 184183 1 1 0 0 0 184185 1 0 0 0 0 185186 1 0 0 0 0 186187 1 0 0 0 0 187 24 1 0 0 0 0 184 24 1 0 0 0 0 197 25 1 6 0 0 0 197190 1 0 0 0 0 190191 1 0 0 0 0 191192 1 0 0 0 0 192193 1 0 0 0 0 193194 1 0 0 0 0 194195 1 0 0 0 0 194196 2 0 0 0 0 197189 1 0 0 0 0 189198 2 0 0 0 0 202203 1 0 0 0 0 203200 1 6 0 0 0 203201 1 0 0 0 0 201 26 1 1 0 0 0 201199 1 0 0 0 0 199204 2 0 0 0 0 210 27 1 6 0 0 0 210206 1 0 0 0 0 206207 1 0 0 0 0 207208 1 0 0 0 0 207209 2 0 0 0 0 210205 1 0 0 0 0 205211 2 0 0 0 0 215216 1 0 0 0 0 216213 1 6 0 0 0 216214 1 0 0 0 0 214 28 1 1 0 0 0 214212 1 0 0 0 0 212217 2 0 0 0 0 29219 1 0 0 0 0 219218 1 0 0 0 0 218220 2 0 0 0 0 224 30 1 1 0 0 0 224222 1 0 0 0 0 222223 1 0 0 0 0 224221 1 0 0 0 0 221225 2 0 0 0 0 31227 1 0 0 0 0 227226 1 0 0 0 0 226228 2 0 0 0 0 232233 1 0 0 0 0 233230 1 1 0 0 0 233231 1 0 0 0 0 231 32 1 1 0 0 0 231229 1 0 0 0 0 229234 2 0 0 0 0 240235 2 0 0 0 0 236235 1 1 0 0 0 236237 1 0 0 0 0 237238 1 0 0 0 0 238239 1 0 0 0 0 239 33 1 0 0 0 0 236 33 1 0 0 0 0 M END " f 9 98 38 0 0 38 98 NA 92 52 InChI=1S/C145H240N44O48S2/c1-65(2)45-86(175-139(232)110(70(11)12)183-136(229)99-63-239-238-62-79(148)117(210)178-96(59-191)134(227)174-92(52-104(151)202)131(224)172-90(49-69(9)10)129(222)180-98(61-193)135(228)187-114(74(16)197)142(235)181-99)118(211)158-55-106(204)162-80(25-18-20-40-146)120(213)169-89(48-68(7)8)128(221)179-97(60-192)133(226)167-83(34-37-102(149)200)122(215)165-85(36-39-109(207)208)123(216)171-88(47-67(5)6)127(220)173-91(51-77-54-156-64-161-77)130(223)164-81(26-19-21-41-147)121(214)170-87(46-66(3)4)126(219)166-84(35-38-103(150)201)125(218)186-113(73(15)196)141(234)177-94(50-76-30-32-78(199)33-31-76)143(236)189-44-24-29-101(189)137(230)168-82(27-22-42-157-145(154)155)124(217)185-112(72(14)195)140(233)176-93(53-105(152)203)132(225)184-111(71(13)194)138(231)160-56-107(205)163-95(58-190)119(212)159-57-108(206)182-115(75(17)198)144(237)188-43-23-28-100(188)116(153)209/h30-33,54,64-75,79-101,110-115,190-199H,18-29,34-53,55-63,146-148H2,1-17H3,(H2,149,200)(H2,150,201)(H2,151,202)(H2,152,203)(H2,153,209)(H,156,161)(H,158,211)(H,159,212)(H,160,231)(H,162,204)(H,163,205)(H,164,223)(H,165,215)(H,166,219)(H,167,226)(H,168,230)(H,169,213)(H,170,214)(H,171,216)(H,172,224)(H,173,220)(H,174,227)(H,175,232)(H,176,233)(H,177,234)(H,178,210)(H,179,221)(H,180,222)(H,181,235)(H,182,206)(H,183,229)(H,184,225)(H,185,217)(H,186,218)(H,187,228)(H,207,208)(H4,154,155,157)/t71-,72-,73-,74-,75-,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,110+,111+,112+,113+,114+,115+/m1/s1 CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(N)=O 93 6 BBBFJLBPOGFECG-VJVYQDLKSA-N 4158 C160H233N43O47S3 3607.06 4429 -4.54 147983-50-4 1451.73 3 calcitonin (pork natural) " -INDIGO-08151712122D 254263 0 0 0 0 0 0 0 0999 V2000 64.2847 -2.2616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 63.4603 -2.2293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 63.8880 -3.5191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 64.9044 -1.4245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 63.4755 0.2255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 62.7610 2.2880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 60.6176 2.7005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 60.6176 1.0505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 59.1887 0.2255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 57.0452 -0.1870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 54.9018 0.2255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 52.7584 -0.1870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 50.6150 0.2255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 48.4716 -0.1870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 46.3282 0.2255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 44.1848 -0.1870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 42.0414 0.2255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39.8979 -0.1870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.7545 0.2255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.6111 -0.1870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.4677 0.2255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.3243 -0.1870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.1809 0.2255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0375 -0.1870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8941 0.2255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.7506 -0.1870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.6072 0.2255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.4638 -0.1870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.3204 0.2255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1770 -0.1870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4672 1.2104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8979 1.7203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1572 3.0372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0516 5.2429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 63.0630 -3.5191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 62.0465 -1.4245 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 62.0465 -2.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 62.8081 -2.7345 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 62.5781 -4.1865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 64.9044 -2.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 64.7952 -3.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 64.6839 -4.0571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 64.1429 -2.7345 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 65.6277 -2.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 64.1900 -0.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 64.9044 -0.5995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 65.6189 -1.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 65.6189 -1.8370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 66.3334 -0.5995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 64.1900 -1.0120 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 64.9044 0.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 62.7610 1.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 64.9044 2.7005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 64.1900 1.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 63.4755 1.0505 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 63.4755 2.7005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 64.1900 2.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 62.0465 1.0505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 61.3321 2.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 62.0465 3.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 62.7610 3.9380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 62.0465 2.7005 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 61.3321 1.4630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 59.9031 1.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.1887 3.5255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 59.9031 2.2880 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 58.4742 2.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.1887 2.7005 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 59.1887 1.0505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 59.9031 -0.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.3321 -1.0120 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 61.3321 -0.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.6176 0.2255 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 59.9031 -1.0120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 57.7597 0.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.0452 -1.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.4742 -1.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.4742 -0.1870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 57.7597 -2.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.7597 -1.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.7597 1.0505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 55.6163 -0.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.6163 2.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.3308 1.0505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.3308 0.2255 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 54.9018 1.0505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.6163 1.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.6163 -1.0120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 53.4729 0.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.1874 -1.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.4729 -1.4245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 54.1874 -0.1870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 53.4729 1.0505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 51.3295 -0.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.0440 1.0505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.0440 0.2255 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 51.3295 -1.0120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 49.1861 0.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.9005 -1.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.1861 -1.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.1861 -2.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.4716 -2.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.7571 -2.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.0427 -2.6620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47.7571 -1.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.4716 -1.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.9005 -0.1870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 49.6710 0.8929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47.0427 -0.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.7571 1.0505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.4716 1.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.2253 1.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.7773 1.7405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 49.3648 2.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.5578 2.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.0058 2.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.2607 3.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.0677 3.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.6197 3.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.7571 0.2255 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 47.0427 -1.0120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44.8992 0.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.3282 -2.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.3282 -1.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.6137 -1.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.6137 -0.1870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 46.1788 -3.6707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 46.6637 -3.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.8992 1.0505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42.7558 -0.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.4703 1.0505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.7558 1.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.0414 1.0505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42.7558 2.2880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.4703 0.2255 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 42.7558 -1.0120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.6124 0.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.8979 -1.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.3269 -1.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.3269 -0.1870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 40.6124 -2.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.6124 -1.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.6124 1.0505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.4690 -0.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.1835 1.0505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.4690 1.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.7545 1.0505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.4690 2.2880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.1835 0.2255 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 38.4690 -1.0120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3256 0.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.0401 -1.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3256 -1.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6111 -1.0120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.3256 -2.2495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.0401 -0.1870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 36.8105 0.8929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.1822 -0.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8966 1.0505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6111 1.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6111 2.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3256 2.7005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.0401 2.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.7545 2.7005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.0401 1.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3256 1.0505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8966 0.2255 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 34.1822 -1.0120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0388 0.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7532 -1.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0388 -1.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2851 -1.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7331 -1.7021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.1456 -2.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9525 -2.2450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.7532 -0.1870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 32.0388 1.0505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.8954 -0.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6098 1.0505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3243 1.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3243 2.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0388 2.7005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0388 3.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3243 3.9380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.7532 3.9380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.6098 0.2255 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8954 -1.0120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7519 0.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4664 -1.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7519 -1.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7519 -2.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0375 -2.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3230 -2.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3230 -1.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0375 -1.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4664 -0.1870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 27.7519 1.0505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.6085 -0.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3230 1.0505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6085 1.4630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.3230 0.2255 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.6085 -1.0120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4651 0.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1796 -0.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4651 1.0505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3217 -0.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3217 1.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0362 1.0505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0362 0.2255 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.6072 2.7005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3217 2.2880 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 21.3217 -1.0120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1783 0.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8928 -0.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1783 1.0505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0349 -0.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7493 1.0505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0349 1.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3204 1.0505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6059 1.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6059 2.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3204 2.7005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0349 2.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7493 0.2255 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.0349 -1.0120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8915 0.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6059 -0.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8915 1.0505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2518 0.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4233 0.1485 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8713 -0.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2838 -1.1791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0908 -1.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8649 1.5075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0695 0.9133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0256 -0.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4125 -0.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5840 -1.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9709 -2.0596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3687 -1.7625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8541 0.6584 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.4564 0.3613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9418 2.7822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7156 1.6781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1133 1.9752 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6717 0.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5002 1.4232 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5549 3.3342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3871 4.4892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9022 3.8218 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0772 3.8218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8223 3.0372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4897 2.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2076 4.4030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 35 3 1 0 0 0 0 40 4 1 0 0 0 0 45 5 1 0 0 0 0 52 6 1 0 0 0 0 59 7 1 0 0 0 0 64 8 1 0 0 0 0 70 9 1 0 0 0 0 75 10 1 0 0 0 0 82 11 1 0 0 0 0 89 12 1 0 0 0 0 94 13 1 0 0 0 0 98 14 1 0 0 0 0 109 15 1 0 0 0 0 122 16 1 0 0 0 0 130 17 1 0 0 0 0 137 18 1 0 0 0 0 144 19 1 0 0 0 0 151 20 1 0 0 0 0 158 21 1 0 0 0 0 169 22 1 0 0 0 0 178 23 1 0 0 0 0 188 24 1 0 0 0 0 198 25 1 0 0 0 0 203 26 1 0 0 0 0 206 27 1 0 0 0 0 213 28 1 0 0 0 0 216 29 1 0 0 0 0 226 30 1 0 0 0 0 229 31 1 0 0 0 0 235 32 1 0 0 0 0 243 33 1 0 0 0 0 249 34 1 0 0 0 0 36 71 1 0 0 0 0 38 2 1 6 0 0 0 38 37 1 0 0 0 0 37 36 1 0 0 0 0 38 35 1 0 0 0 0 35 39 2 0 0 0 0 43 3 1 6 0 0 0 43 41 1 0 0 0 0 41 42 1 0 0 0 0 43 40 1 0 0 0 0 40 44 2 0 0 0 0 50 4 1 6 0 0 0 50 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 2 0 0 0 0 50 45 1 0 0 0 0 45 51 2 0 0 0 0 56 57 1 0 0 0 0 57 53 1 0 0 0 0 57 54 1 0 0 0 0 54 55 1 0 0 0 0 55 5 1 6 0 0 0 55 52 1 0 0 0 0 52 58 2 0 0 0 0 62 6 1 6 0 0 0 62 60 1 0 0 0 0 60 61 1 0 0 0 0 62 59 1 0 0 0 0 59 63 2 0 0 0 0 67 68 1 0 0 0 0 68 65 1 1 0 0 0 68 66 1 0 0 0 0 66 7 1 6 0 0 0 66 64 1 0 0 0 0 64 69 2 0 0 0 0 73 8 1 1 0 0 0 73 72 1 0 0 0 0 72 71 1 0 0 0 0 73 70 1 0 0 0 0 70 74 2 0 0 0 0 79 80 1 0 0 0 0 80 76 1 0 0 0 0 80 77 1 0 0 0 0 77 78 1 0 0 0 0 78 9 1 1 0 0 0 78 75 1 0 0 0 0 75 81 2 0 0 0 0 86 87 1 0 0 0 0 87 83 1 0 0 0 0 87 84 1 0 0 0 0 84 85 1 0 0 0 0 85 10 1 6 0 0 0 85 82 1 0 0 0 0 82 88 2 0 0 0 0 92 11 1 1 0 0 0 92 90 1 0 0 0 0 90 91 1 0 0 0 0 92 89 1 0 0 0 0 89 93 2 0 0 0 0 95 96 1 0 0 0 0 96 12 1 6 0 0 0 96 94 1 0 0 0 0 94 97 2 0 0 0 0 107 13 1 1 0 0 0 107 99 1 0 0 0 0 99100 1 0 0 0 0 100101 2 0 0 0 0 101102 1 0 0 0 0 102103 2 0 0 0 0 103104 1 0 0 0 0 103105 1 0 0 0 0 105106 2 0 0 0 0 100106 1 0 0 0 0 107 98 1 0 0 0 0 98108 2 0 0 0 0 120 14 1 6 0 0 0 120110 1 0 0 0 0 110111 1 0 0 0 0 111112 2 0 0 0 0 112113 1 0 0 0 0 113114 1 0 0 0 0 114115 2 0 0 0 0 111115 1 0 0 0 0 115116 1 0 0 0 0 116117 2 0 0 0 0 117118 1 0 0 0 0 118119 2 0 0 0 0 114119 1 0 0 0 0 120109 1 0 0 0 0 109121 2 0 0 0 0 127128 1 0 0 0 0 128123 1 0 0 0 0 123124 1 0 0 0 0 124125 1 0 0 0 0 125126 1 0 0 0 0 126 15 1 1 0 0 0 126122 1 0 0 0 0 122129 2 0 0 0 0 135 16 1 6 0 0 0 135131 1 0 0 0 0 131132 1 0 0 0 0 132133 1 0 0 0 0 132134 2 0 0 0 0 135130 1 0 0 0 0 130136 2 0 0 0 0 141142 1 0 0 0 0 142138 1 0 0 0 0 142139 1 0 0 0 0 139140 1 0 0 0 0 140 17 1 1 0 0 0 140137 1 0 0 0 0 137143 2 0 0 0 0 149 18 1 6 0 0 0 149145 1 0 0 0 0 145146 1 0 0 0 0 146147 1 0 0 0 0 146148 2 0 0 0 0 149144 1 0 0 0 0 144150 2 0 0 0 0 156 19 1 1 0 0 0 156152 1 0 0 0 0 152153 1 0 0 0 0 153154 1 0 0 0 0 153155 2 0 0 0 0 156151 1 0 0 0 0 151157 2 0 0 0 0 167 20 1 6 0 0 0 167159 1 0 0 0 0 159160 1 0 0 0 0 160161 2 0 0 0 0 161162 1 0 0 0 0 162163 2 0 0 0 0 163164 1 0 0 0 0 163165 1 0 0 0 0 165166 2 0 0 0 0 160166 1 0 0 0 0 167158 1 0 0 0 0 158168 2 0 0 0 0 176 21 1 1 0 0 0 176170 1 0 0 0 0 170171 1 0 0 0 0 171172 2 0 0 0 0 172173 1 0 0 0 0 173174 1 0 0 0 0 174175 2 0 0 0 0 171175 1 0 0 0 0 176169 1 0 0 0 0 169177 2 0 0 0 0 186 22 1 6 0 0 0 186179 1 0 0 0 0 179180 1 0 0 0 0 180181 1 0 0 0 0 181182 1 0 0 0 0 182183 1 0 0 0 0 183184 1 0 0 0 0 183185 2 0 0 0 0 186178 1 0 0 0 0 178187 2 0 0 0 0 196 23 1 1 0 0 0 196189 1 0 0 0 0 189190 1 0 0 0 0 190191 2 0 0 0 0 191192 1 0 0 0 0 192193 2 0 0 0 0 193194 1 0 0 0 0 194195 2 0 0 0 0 190195 1 0 0 0 0 196188 1 0 0 0 0 188197 2 0 0 0 0 201 24 1 6 0 0 0 201199 1 0 0 0 0 199200 1 0 0 0 0 201198 1 0 0 0 0 198202 2 0 0 0 0 25204 1 0 0 0 0 204203 1 0 0 0 0 203205 2 0 0 0 0 210211 1 0 0 0 0 211207 1 0 0 0 0 207208 1 0 0 0 0 208209 1 0 0 0 0 209 26 1 6 0 0 0 209206 1 0 0 0 0 206212 2 0 0 0 0 27214 1 0 0 0 0 214213 1 0 0 0 0 213215 2 0 0 0 0 224 28 1 6 0 0 0 224217 1 0 0 0 0 217218 1 0 0 0 0 218219 2 0 0 0 0 219220 1 0 0 0 0 220221 2 0 0 0 0 221222 1 0 0 0 0 222223 2 0 0 0 0 218223 1 0 0 0 0 224216 1 0 0 0 0 216225 2 0 0 0 0 29227 1 0 0 0 0 227226 1 0 0 0 0 226228 2 0 0 0 0 234229 2 0 0 0 0 230229 1 1 0 0 0 230231 1 0 0 0 0 231232 1 0 0 0 0 232233 1 0 0 0 0 233 30 1 0 0 0 0 230 30 1 0 0 0 0 241 31 1 1 0 0 0 241236 1 0 0 0 0 236237 1 0 0 0 0 237238 1 0 0 0 0 238239 1 0 0 0 0 238240 2 0 0 0 0 241235 1 0 0 0 0 235242 2 0 0 0 0 246247 1 0 0 0 0 247244 1 1 0 0 0 247245 1 0 0 0 0 245 32 1 1 0 0 0 245243 1 0 0 0 0 243248 2 0 0 0 0 254249 2 0 0 0 0 250249 1 1 0 0 0 250251 1 0 0 0 0 251252 1 0 0 0 0 252253 1 0 0 0 0 253 33 1 0 0 0 0 250 33 1 0 0 0 0 M END " f 35 87 38 0 0 38 97 NA 90 50 InChI=1S/C160H233N43O47S3/c1-78(2)52-100(185-152(243)113(65-128(220)221)194-137(228)96(32-21-22-47-161)179-147(238)108(60-89-66-171-95-31-20-19-30-93(89)95)189-144(235)105(58-87-36-40-91(210)41-37-87)182-132(223)82(9)176-153(244)115(72-205)197-142(233)102(54-80(5)6)183-140(231)101(53-79(3)4)186-156(247)118-76-253-252-75-94(162)133(224)195-116(73-206)154(245)193-112(64-123(165)214)149(240)184-103(55-81(7)8)143(234)198-117(74-207)155(246)200-129(83(10)208)158(249)199-118)141(232)191-111(63-122(164)213)151(242)192-110(62-121(163)212)150(241)188-107(59-88-38-42-92(211)43-39-88)145(236)190-109(61-90-67-169-77-175-90)148(239)180-97(33-23-48-170-160(167)168)138(229)187-106(57-86-28-17-14-18-29-86)146(237)196-114(71-204)136(227)173-68-124(215)177-99(46-51-251-12)134(225)172-69-125(216)178-104(56-85-26-15-13-16-27-85)135(226)174-70-126(217)202-49-25-35-120(202)157(248)181-98(44-45-127(218)219)139(230)201-130(84(11)209)159(250)203-50-24-34-119(203)131(166)222/h13-20,26-31,36-43,66-67,77-84,94,96-120,129-130,171,204-211H,21-25,32-35,44-65,68-76,161-162H2,1-12H3,(H2,163,212)(H2,164,213)(H2,165,214)(H2,166,222)(H,169,175)(H,172,225)(H,173,227)(H,174,226)(H,176,244)(H,177,215)(H,178,216)(H,179,238)(H,180,239)(H,181,248)(H,182,223)(H,183,231)(H,184,240)(H,185,243)(H,186,247)(H,187,229)(H,188,241)(H,189,235)(H,190,236)(H,191,232)(H,192,242)(H,193,245)(H,194,228)(H,195,224)(H,196,237)(H,197,233)(H,198,234)(H,199,249)(H,200,246)(H,201,230)(H,218,219)(H,220,221)(H4,167,168,170)/t82-,83+,84+,94-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,129-,130-/m0/s1 CSCC[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(N)=O 121 IXORWGHGSOABEO-AQZOCZKHSA-N 4159 C5H6CaMgO7 242.479 4430 1173882-48-8 40.13 calcium acetate and magnesium carbonate f NA 5014 5223 637334-45-3 ocrelizumab 1 -zumab The precise mechanism by which ocrelizumab exerts its therapeutic effects in multiple sclerosis is unknown, but is presumed to involve binding to CD20, a cell surface antigen present on pre-B and mature B lymphocytes. Following cell surface binding to B lymphocytes, ocrelizumab results in antibody-dependent cellular cytolysis and complement-mediated lysis. f NA 1 5017 5225 242800-27-7 sodium zirconium cyclosilicate 2 Sodium zirconium cyclosilicate selectively binds potassium in exchange for hydrogen and sodium cations throughout the gastrointestinal (GI) tract and reduces the concentration of free potassium in the GI lumen. This lowers serum potassium levels by drawing potassium into the GI tract and increasing faecal potassium excretion to resolve hyperkalaemia. f NA 1 4165 C3H7CaO6P 210.135 4434 27214-00-2 112.88 calcium glycerylphosphate 2 Any salt or ester of glycerophosphoric acid. f NA 2 4747 C22H19FN4O2 390.418 4973 1.86 -5.22 743420-02-2 97.11 0 tucidinostat -inostat " -INDIGO-08151712122D 29 31 0 0 0 0 0 0 0 0999 V2000 -8.4562 1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1707 1.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1707 0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4562 0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7418 0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7418 1.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0273 0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3128 0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5984 0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8839 0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5984 -0.7366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1694 0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4550 0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7405 0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0260 0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0260 1.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7405 1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4550 1.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3115 1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3115 2.5634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5970 1.3259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5971 2.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1174 2.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8319 2.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8319 3.8010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1174 4.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5971 3.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1174 1.7385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5464 4.2135 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 22 23 1 0 0 0 0 22 27 2 0 0 0 0 23 28 1 0 0 0 0 25 29 1 0 0 0 0 M END " An orally bioavailable benzamide-type inhibitor of histone deacetylase (HDAC) isoenzymes 1, 2, 3 and 10, with potential antineoplastic activity. Chidamide binds to and inhibits HDACs, leading to an increase of acetylation levels of histone proteins. This agent also inhibits the expression of kinases in the PI3K/Akt and MAPK/Ras signaling pathways and may result in cell cycle arrest and the induction of tumor cell apoptosis. This may inhibit tumor cell proliferation in susceptible tumor cells. HDACs, a class of enzymes that deacetylate chromatin histone proteins, are upregulated in many tumor types and play key roles in gene expression. Compared to some other benzamide-type HDAC inhibitors, chidamide is more stable, more resistant to degradation and has a longer half-life. f 17 1 4 0 1 2 6 NA 6 3 InChI=1S/C22H19FN4O2/c23-18-8-9-20(19(24)12-18)27-22(29)17-6-3-16(4-7-17)14-26-21(28)10-5-15-2-1-11-25-13-15/h1-13H,14,24H2,(H,26,28)(H,27,29)/b10-5+ NC1=CC(F)=CC=C1NC(=O)C1=CC=C(CNC(=O)\C=C\C2=CC=CN=C2)C=C1 23 SZMJVTADHFNAIS-BJMVGYQFSA-N 3818 C143H244N50O42S4 3464.07 1901 -4.19 124584-08-3 1512.74 3 nesiritide 1 -ritide " -INDIGO-03071819422D 240243 0 0 0 0 0 0 0 0999 V2000 25.2982 3.7103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.0336 4.0842 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6506 4.9841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.0176 6.4706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.9644 5.7297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.7829 5.8038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.7298 5.0630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5483 5.1371 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4951 4.3962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3136 4.4703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2605 3.7294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6024 5.3559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2842 5.1406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6128 3.0637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2186 1.3843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5472 -0.6926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1529 -2.3720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4815 -4.4490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9128 -6.1283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5841 -8.2053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5498 -9.8549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -9.3979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2559 -7.3210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6502 -5.6416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3216 -3.5646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7159 -1.8853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3873 0.1917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5216 0.6487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6732 0.2809 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8075 0.7379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9591 0.3702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.0934 0.8272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.5564 -0.7927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.8850 -2.8696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.3860 5.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8129 5.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5044 4.8320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.0775 4.9080 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.4299 6.1818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7875 6.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9158 5.3593 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.3970 4.5524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7058 4.0411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5208 4.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4291 6.6929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.6060 6.2484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4025 4.0257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2742 4.8407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5043 5.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3760 5.9520 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 24.3008 2.9144 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.1725 3.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4777 7.0633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5529 5.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7078 7.3597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0662 6.8411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1945 6.0261 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.2211 8.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5794 8.1746 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 19.6812 4.6925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3714 5.5816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0396 4.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1413 5.2852 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.6280 3.9517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2696 4.4703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2430 6.3965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3182 4.8407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8315 6.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0616 6.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9332 7.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5749 7.8042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1633 7.5819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9598 5.3593 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.4465 4.0257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1367 4.9148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9067 4.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0084 5.7297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0836 4.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5968 5.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8269 5.8038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7252 4.6925 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.2119 3.3590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9021 4.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6720 3.9517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7737 5.0630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0297 4.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7644 2.6959 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.4701 3.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4905 4.0257 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8518 4.5810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9900 5.5679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8935 5.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6504 6.3153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7447 7.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5016 7.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1643 6.9716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0700 6.1520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3130 5.8239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7992 5.1676 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9549 6.3921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5957 3.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3014 4.3158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8728 4.2860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9243 1.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2818 2.6978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1670 3.8588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4441 4.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4270 5.0811 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7041 5.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6869 6.3035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9983 5.0514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9071 2.6364 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6472 1.4140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5300 0.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2014 2.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4957 1.7818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5128 0.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2357 0.5595 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4613 3.4315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1842 3.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8071 0.5297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8586 -1.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1014 0.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1186 -0.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8415 -1.1199 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3613 1.3248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3785 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5815 -2.3423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4643 -3.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4472 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4300 -1.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2929 -1.5770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1357 -1.5472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1701 -3.1969 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2586 -3.2266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2070 -5.7011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9471 -4.4787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9643 -3.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6872 -3.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7044 -2.4315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4273 -2.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4444 -1.2092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1330 -2.4613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2242 -4.8762 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5159 -6.0986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6013 -7.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6185 -6.5556 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3242 -6.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8956 -6.9532 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3586 -5.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6357 -5.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4198 -7.4837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2727 -9.4574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0128 -8.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7185 -8.6623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2899 -8.6326 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9784 -9.8847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1212 -9.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8269 -10.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5326 -10.6797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8441 -9.4276 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1040 -10.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2731 -8.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2903 -8.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3075 -9.7954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5674 -8.5731 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9960 -8.5433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9445 -6.0689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6846 -7.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3903 -6.8639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9617 -6.8937 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2216 -5.6713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3388 -4.3895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6331 -4.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0617 -4.7870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0102 -2.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1789 -3.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7502 -3.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0273 -3.1374 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4388 -2.2828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4560 -3.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2873 -1.9150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4044 -0.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6987 -1.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1274 -1.0307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8159 0.2214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7816 1.8711 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0758 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0930 0.6190 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8331 -0.6034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9503 0.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0018 -1.7960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9846 -0.9712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2617 -0.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2445 0.2512 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7419 -3.0184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7247 -2.1935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9331 1.5033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1018 0.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6388 1.9306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3789 0.7082 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.0675 1.9603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3617 1.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1190 -0.5142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2362 0.7677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2877 -1.7068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5476 -0.4844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5304 0.3404 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.9762 -0.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2705 -0.8819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2190 1.5925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3877 0.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6476 1.6223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3533 2.0495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3362 2.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0419 3.3017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.0247 4.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3018 4.5240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.7305 4.5538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6648 0.7974 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.4049 -0.4249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8335 -0.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5221 0.8569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2450 0.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9507 0.8867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6736 0.4891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.3793 0.9164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3621 1.7413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.1022 0.5189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.8163 0.4297 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.1278 -0.8225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8679 -2.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2965 -2.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3137 -2.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6565 -3.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9277 -4.1177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.7525 -4.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9911 -3.3108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.5736 -1.6175 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.1450 -1.6473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 35 3 1 0 0 0 0 40 4 1 0 0 0 0 46 5 1 0 0 0 0 54 6 1 0 0 0 0 61 7 1 0 0 0 0 67 8 1 0 0 0 0 75 9 1 0 0 0 0 78 10 1 0 0 0 0 83 11 1 0 0 0 0 86 12 1 0 0 0 0 91 13 1 0 0 0 0 101 14 1 0 0 0 0 104 15 1 0 0 0 0 114 16 1 0 0 0 0 122 17 1 0 0 0 0 129 18 1 0 0 0 0 136 19 1 0 0 0 0 146 20 1 0 0 0 0 153 21 1 0 0 0 0 158 22 1 0 0 0 0 163 23 1 0 0 0 0 168 24 1 0 0 0 0 173 25 1 0 0 0 0 176 26 1 0 0 0 0 183 27 1 0 0 0 0 186 28 1 0 0 0 0 191 29 1 0 0 0 0 199 30 1 0 0 0 0 205 31 1 0 0 0 0 212 32 1 0 0 0 0 222 33 1 0 0 0 0 232 34 1 0 0 0 0 187 87 1 0 0 0 0 38 2 1 6 0 0 0 38 36 1 0 0 0 0 36 37 1 0 0 0 0 38 35 1 0 0 0 0 35 39 2 0 0 0 0 45 40 2 0 0 0 0 41 40 1 1 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 3 1 0 0 0 0 41 3 1 0 0 0 0 51 52 1 0 0 0 0 52 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 4 1 1 0 0 0 50 46 1 0 0 0 0 46 53 2 0 0 0 0 58 59 1 0 0 0 0 59 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 5 1 6 0 0 0 57 54 1 0 0 0 0 54 60 2 0 0 0 0 64 65 1 0 0 0 0 65 62 1 0 0 0 0 65 63 1 0 0 0 0 63 6 1 1 0 0 0 63 61 1 0 0 0 0 61 66 2 0 0 0 0 73 7 1 6 0 0 0 73 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 70 72 2 0 0 0 0 73 67 1 0 0 0 0 67 74 2 0 0 0 0 8 76 1 0 0 0 0 76 75 1 0 0 0 0 75 77 2 0 0 0 0 81 9 1 6 0 0 0 81 79 1 0 0 0 0 79 80 1 0 0 0 0 81 78 1 0 0 0 0 78 82 2 0 0 0 0 10 84 1 0 0 0 0 84 83 1 0 0 0 0 83 85 2 0 0 0 0 89 11 1 6 0 0 0 89 88 1 0 0 0 0 88 87 1 0 0 0 0 89 86 1 0 0 0 0 86 90 2 0 0 0 0 99 12 1 6 0 0 0 99 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 2 0 0 0 0 94 95 1 0 0 0 0 95 96 2 0 0 0 0 96 97 1 0 0 0 0 97 98 2 0 0 0 0 93 98 1 0 0 0 0 99 91 1 0 0 0 0 91100 2 0 0 0 0 13102 1 0 0 0 0 102101 1 0 0 0 0 101103 2 0 0 0 0 112 14 1 6 0 0 0 112105 1 0 0 0 0 105106 1 0 0 0 0 106107 1 0 0 0 0 107108 1 0 0 0 0 108109 1 0 0 0 0 109110 1 0 0 0 0 109111 2 0 0 0 0 112104 1 0 0 0 0 104113 2 0 0 0 0 119120 1 0 0 0 0 120115 1 0 0 0 0 115116 1 0 0 0 0 116117 1 0 0 0 0 117118 1 0 0 0 0 118 15 1 6 0 0 0 118114 1 0 0 0 0 114121 2 0 0 0 0 126127 1 0 0 0 0 127123 1 0 0 0 0 123124 1 0 0 0 0 124125 1 0 0 0 0 125 16 1 6 0 0 0 125122 1 0 0 0 0 122128 2 0 0 0 0 134 17 1 6 0 0 0 134130 1 0 0 0 0 130131 1 0 0 0 0 131132 1 0 0 0 0 131133 2 0 0 0 0 134129 1 0 0 0 0 129135 2 0 0 0 0 144 18 1 6 0 0 0 144137 1 0 0 0 0 137138 1 0 0 0 0 138139 1 0 0 0 0 139140 1 0 0 0 0 140141 1 0 0 0 0 141142 1 0 0 0 0 141143 2 0 0 0 0 144136 1 0 0 0 0 136145 2 0 0 0 0 150151 1 0 0 0 0 151147 1 0 0 0 0 147148 1 1 0 0 0 147149 1 0 0 0 0 149 19 1 6 0 0 0 149146 1 0 0 0 0 146152 2 0 0 0 0 156 20 1 6 0 0 0 156154 1 0 0 0 0 154155 1 0 0 0 0 156153 1 0 0 0 0 153157 2 0 0 0 0 161 21 1 6 0 0 0 161159 1 0 0 0 0 159160 1 0 0 0 0 161158 1 0 0 0 0 158162 2 0 0 0 0 166 22 1 6 0 0 0 166164 1 0 0 0 0 164165 1 0 0 0 0 166163 1 0 0 0 0 163167 2 0 0 0 0 171 23 1 6 0 0 0 171169 1 0 0 0 0 169170 1 0 0 0 0 171168 1 0 0 0 0 168172 2 0 0 0 0 24174 1 0 0 0 0 174173 1 0 0 0 0 173175 2 0 0 0 0 180181 1 0 0 0 0 181177 1 0 0 0 0 181178 1 0 0 0 0 178179 1 0 0 0 0 179 25 1 6 0 0 0 179176 1 0 0 0 0 176182 2 0 0 0 0 26184 1 0 0 0 0 184183 1 0 0 0 0 183185 2 0 0 0 0 189 27 1 1 0 0 0 189188 1 0 0 0 0 188187 1 0 0 0 0 189186 1 0 0 0 0 186190 2 0 0 0 0 196197 1 0 0 0 0 197192 1 0 0 0 0 192193 1 0 0 0 0 193194 1 0 0 0 0 194195 1 0 0 0 0 195 28 1 6 0 0 0 195191 1 0 0 0 0 191198 2 0 0 0 0 202203 1 0 0 0 0 203200 1 0 0 0 0 203201 1 0 0 0 0 201 29 1 1 0 0 0 201199 1 0 0 0 0 199204 2 0 0 0 0 209210 1 0 0 0 0 210206 1 0 0 0 0 210207 1 0 0 0 0 207208 1 0 0 0 0 208 30 1 6 0 0 0 208205 1 0 0 0 0 205211 2 0 0 0 0 220 31 1 1 0 0 0 220213 1 0 0 0 0 213214 1 0 0 0 0 214215 1 0 0 0 0 215216 1 0 0 0 0 216217 1 0 0 0 0 217218 1 0 0 0 0 217219 2 0 0 0 0 220212 1 0 0 0 0 212221 2 0 0 0 0 230 32 1 1 0 0 0 230223 1 0 0 0 0 223224 1 0 0 0 0 224225 1 0 0 0 0 225226 1 0 0 0 0 226227 1 0 0 0 0 227228 1 0 0 0 0 227229 2 0 0 0 0 230222 1 0 0 0 0 222231 2 0 0 0 0 239 33 1 1 0 0 0 239233 1 0 0 0 0 233234 1 0 0 0 0 234235 2 0 0 0 0 235236 1 0 0 0 0 236237 1 0 0 0 0 237238 2 0 0 0 0 234238 1 0 0 0 0 239232 1 0 0 0 0 232240 2 0 0 0 0 M END " f 9 96 38 0 0 38 87 NA 92 56 InChI=1S/C143H244N50O42S4/c1-13-76(10)112-137(232)189-99(68-199)131(226)188-98(67-198)130(225)187-97(66-197)129(224)186-96(65-196)117(212)166-59-105(202)169-90(52-72(2)3)114(209)163-61-107(204)171-100(132(227)177-83(32-19-22-44-146)124(219)190-111(75(8)9)136(231)184-91(53-73(4)5)127(222)175-84(34-24-46-159-141(151)152)121(216)174-85(35-25-47-160-142(153)154)122(217)185-94(139(234)235)55-78-57-157-71-167-78)69-238-239-70-101(172-108(205)62-165-116(211)95(64-195)170-106(203)60-162-113(208)87(38-39-103(148)200)181-135(230)110(74(6)7)191-126(221)89(41-51-237-12)179-120(215)82(31-18-21-43-145)180-134(229)102-37-27-49-193(102)138(233)79(147)63-194)133(228)182-92(54-77-28-15-14-16-29-77)115(210)164-58-104(201)168-80(33-23-45-158-140(149)150)118(213)173-81(30-17-20-42-144)119(214)178-88(40-50-236-11)123(218)183-93(56-109(206)207)128(223)176-86(125(220)192-112)36-26-48-161-143(155)156/h14-16,28-29,57,71-76,79-102,110-112,194-199H,13,17-27,30-56,58-70,144-147H2,1-12H3,(H2,148,200)(H,157,167)(H,162,208)(H,163,209)(H,164,210)(H,165,211)(H,166,212)(H,168,201)(H,169,202)(H,170,203)(H,171,204)(H,172,205)(H,173,213)(H,174,216)(H,175,222)(H,176,223)(H,177,227)(H,178,214)(H,179,215)(H,180,229)(H,181,230)(H,182,228)(H,183,218)(H,184,231)(H,185,217)(H,186,224)(H,187,225)(H,188,226)(H,189,232)(H,190,219)(H,191,221)(H,192,220)(H,206,207)(H,234,235)(H4,149,150,158)(H4,151,152,159)(H4,153,154,160)(H4,155,156,161)/t76-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,110-,111-,112-/m0/s1 CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CSSC[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC=N1)C(O)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CO)C(C)C 92 1 HPNRHPKXQZSDFX-OAQDCNSJSA-N 5608 5404 1422527-84-1 tafasitamab -tamab " Mrv2001 12102018510D 0 0 0 0 0 999 V3000 M V30 BEGIN CTAB M V30 COUNTS 0 0 0 0 0 M V30 BEGIN ATOM M V30 END ATOM M V30 END CTAB M END " Tafasitamab-cxix is an Fc-modified monoclonal antibody that binds to CD19 antigen expressed on the surface of pre-B and mature B lymphocytes and on several B-cell malignancies, including diffuse large B-cell lymphoma (DLBCL). Upon binding to CD19, tafasitamab-cxix mediates B-cell lysis through apoptosis and immune effector mechanisms, including antibody-dependent cellular cytotoxicity (ADCC) and antibody-dependent cellular phagocytosis (ADCP). f NA 3909 C17H18N6 306.373 4190 2.29 -3.42 941678-49-5 83.18 0 ruxolitinib 5 -tinib " -INDIGO-08151712122D 23 26 0 0 0 0 0 0 0 0999 V2000 -1.6500 -1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3645 -1.4732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3645 -2.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -2.7107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 -1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1653 -1.1775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 -2.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0955 -2.5106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3538 -1.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3725 1.0700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1930 0.9837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3645 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0369 0.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9600 1.7845 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1350 1.7845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3725 2.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3842 2.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3143 1.0926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1112 1.3061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1544 2.1299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9600 3.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5475 3.9279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 7 2 0 0 0 0 6 5 1 0 0 0 0 6 9 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 7 1 0 0 0 0 1 10 1 0 0 0 0 13 10 1 0 0 0 0 10 14 2 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 12 13 2 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 6 0 0 0 18 16 1 0 0 0 0 16 19 1 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 17 22 1 0 0 0 0 22 23 3 0 0 0 0 M END " a kinase inhibitor, inhibits Janus Associated Kinases (JAKs) JAK1 and JAK2 which mediate the signaling of a number of cytokines and growth factors that are important for hematopoiesis and immune function. Although some small studies have suggested possibility of benefit from ruxolitinib in patients with COVID-19, it is not recommended the use of JAK inhibitors other than baricitinib for the treatment of COVID-19. f 9 7 0 1 0 0 4 NA 6 1 InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1 N#CC[C@H](C1CCCC1)N1C=C(C=N1)C1=C2C=CNC2=NC=N1 20 1 HFNKQEVNSGCOJV-OAHLLOKOSA-N ONP 3910 C26H37NO3 411.586 4191 4.36 -5.3 286930-02-7 49.77 0 fesoterodine 14 " -INDIGO-08151712122D 30 31 0 0 0 0 0 0 0 0999 V2000 0.7145 -4.0370 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -6.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8558 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -6.9235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 6 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 2 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 2 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 18 27 2 0 0 0 0 20 28 1 0 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 M END " a muscarinic antagonist for treatment of overactive bladder f 12 13 1 0 0 1 11 NA 4 1 InChI=1S/C26H37NO3/c1-18(2)26(29)30-25-13-12-21(17-28)16-24(25)23(22-10-8-7-9-11-22)14-15-27(19(3)4)20(5)6/h7-13,16,18-20,23,28H,14-15,17H2,1-6H3/t23-/m1/s1 CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(OC(=O)C(C)C)C=CC(CO)=C1)C(C)C 14 8 DCCSDBARQIPTGU-HSZRJFAPSA-N OFP 3911 C14H7Cl2NO3 308.11 4192 5 -3.98 594839-88-0 63.33 0 tafamidis 3 " -INDIGO-08151712122D 20 22 0 0 0 0 0 0 0 0999 V2000 -1.6205 -0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3350 -0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3350 -1.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6205 -2.0331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9061 -0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1359 -0.4999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9061 -1.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0660 -1.8329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3833 -1.1410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2072 -1.0978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4447 -0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6197 -0.3834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6197 -1.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4447 -1.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8572 -1.0978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0495 -0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7639 -0.7955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0495 0.4420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8572 0.3311 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8572 -2.5268 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 7 1 0 0 0 0 1 5 1 0 0 0 0 6 5 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 6 9 1 0 0 0 0 5 7 2 0 0 0 0 9 10 1 0 0 0 0 12 10 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 11 15 2 0 0 0 0 2 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 11 19 1 0 0 0 0 14 20 1 0 0 0 0 M END " may be effective in treating transthyretin amyloid polyneuropathy f 13 0 1 0 2 1 2 NA 4 1 InChI=1S/C14H7Cl2NO3/c15-9-3-8(4-10(16)6-9)13-17-11-2-1-7(14(18)19)5-12(11)20-13/h1-6H,(H,18,19) OC(=O)C1=CC2=C(C=C1)N=C(O2)C1=CC(Cl)=CC(Cl)=C1 17 2 TXEIIPDJKFWEEC-UHFFFAOYSA-N ONP 3912 C29H32Cl2N6 535.52 4193 6.96 -4.51 4085-31-8 38.74 2 piperaquine " -INDIGO-08151712122D 37 42 0 0 0 0 0 0 0 0999 V2000 -1.0771 -4.4600 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7918 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5044 -4.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7918 -3.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2170 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5044 -2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2170 -3.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 -4.4641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 -2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6422 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6422 -3.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 -1.9740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2129 -2.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5003 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2129 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5003 -1.1488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3584 -1.1488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0751 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3584 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7877 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0751 -2.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7877 -1.9740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7877 -2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5023 -3.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0751 -3.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5023 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2149 -2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0751 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2149 -4.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7877 -4.4641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9275 -3.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9275 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6422 -4.4600 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 1 0 0 0 0 28 31 2 0 0 0 0 29 32 1 0 0 0 0 30 33 2 0 0 0 0 30 34 1 0 0 0 0 31 35 1 0 0 0 0 32 34 2 0 0 0 0 33 36 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 M END " The exact mechanism of action of piperaquine is unknown, but it likely mirrors that of chloroquine, a close structural analogue. Chloroquine binds to toxic haeme (derived from the patient’s haemoglobin) within the malaria parasite, preventing its detoxification via a polymerisation step. f 18 11 0 0 2 0 6 NA 6 0 InChI=1S/C29H32Cl2N6/c30-22-2-4-24-26(20-22)32-8-6-28(24)36-16-12-34(13-17-36)10-1-11-35-14-18-37(19-15-35)29-7-9-33-27-21-23(31)3-5-25(27)29/h2-9,20-21H,1,10-19H2 ClC1=CC=C2C(=C1)N=CC=C2N1CCN(CCCN2CCN(CC2)C2=CC=NC3=CC(Cl)=CC=C23)CC1 30 UCRHFBCYFMIWHC-UHFFFAOYSA-N 3913 C15H24O5 284.352 4194 2.45 -1.95 71939-50-9 57.15 0 artenimol arte- " -INDIGO-08151712122D 23 26 0 0 0 0 0 0 0 0999 V2000 -0.7134 -5.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7134 -4.5506 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0019 -4.1376 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4305 -4.1395 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0019 -3.3078 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7153 -4.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0857 -4.5168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4305 -3.3116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7171 -2.8967 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7115 -2.8967 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3060 -2.5475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4286 -4.1338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7171 -2.0707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7115 -2.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4286 -3.3078 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1596 -1.9806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4017 -1.3085 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4243 -1.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0838 -2.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8147 -0.6758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7171 -3.6532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7115 -3.6532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0019 -4.8941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 3 23 1 6 0 0 0 4 7 1 1 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 10 5 1 0 0 0 0 5 11 1 6 0 0 0 6 12 1 0 0 0 0 9 8 1 0 0 0 0 9 13 1 0 0 0 0 9 21 1 1 0 0 0 10 14 1 0 0 0 0 15 10 1 0 0 0 0 10 22 1 6 0 0 0 11 16 1 0 0 0 0 15 12 1 0 0 0 0 17 13 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 6 0 0 0 17 16 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 6 0 0 0 M END " Artenimol is able to reach high concentrations within the parasitized erythrocytes. Its endoperoxide bridge is thought to be essential for its antimalarial activity, causing free-radical damage to parasite membrane systems. f 0 15 0 0 0 0 0 NA 5 1 InChI=1S/C15H24O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-13,16H,4-7H2,1-3H3/t8-,9-,10+,11+,12+,13-,14-,15-/m1/s1 C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4 19 BJDCWCLMFKKGEE-ISOSDAIHSA-N 3914 C31H52O3 472.754 4195 12 -8.21 58-95-7 35.53 1 alpha-tocopherol acetate 132 " -INDIGO-08151712122D 34 35 0 0 0 0 0 0 0 0999 V2000 -4.6442 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6442 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9323 -1.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3562 -1.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9323 -2.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2182 -1.5610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0702 -1.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3562 -2.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6442 -3.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2182 -3.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5062 -1.9764 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0621 -3.2305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6442 -4.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5062 -2.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7922 -1.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7922 -2.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0621 -4.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0782 -1.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7761 -4.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3480 -4.4683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3642 -1.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3499 -1.9764 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0639 -1.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3499 -2.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7779 -1.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4919 -1.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2060 -1.9764 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9200 -1.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2060 -2.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6340 -1.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3480 -1.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0621 -1.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7761 -1.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0621 -2.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 6 0 0 0 11 16 1 1 0 0 0 12 17 1 0 0 0 0 15 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 22 21 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 1 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 27 26 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 1 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 M END " f 6 24 1 0 0 1 14 NA 3 0 InChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h21-23H,10-20H2,1-9H3/t22-,23-,31-/m1/s1 CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=C(C)C(OC(C)=O)=C(C)C(C)=C2O1 12 127 ZAKOWWREFLAJOT-CEFNRUSXSA-N OFP 3930 C2H4O2 60.052 4211 -0.19 0.73 64-19-7 37.3 0 acetic acid 20 " -INDIGO-08151712122D 4 3 0 0 0 0 0 0 0 0999 V2000 -1.3554 0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6409 0.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0736 0.0295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6409 1.2670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 M END " Product of the oxidation of ethanol and of the destructive distillation of wood. It is used locally, occasionally internally, as a counterirritant and also as a reagent. (Stedman, 26th ed) f 0 1 1 0 0 1 0 NA 2 1 InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4) CC(O)=O 1 20 QTBSBXVTEAMEQO-UHFFFAOYSA-N 3821 C171H267N51O53S2 3949.44 2236 151126-32-8 1690.64 pramlintide 2 -tide " -INDIGO-08151712122D 278285 0 0 0 0 0 0 0 0999 V2000 61.2771 -3.5227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 61.2771 -4.3477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 62.7061 -3.5227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 64.8495 -3.1102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 65.5639 -1.0477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 64.1350 0.6023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 62.7061 1.4273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 61.2771 0.6023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 60.5626 0.1898 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 58.4192 -0.2227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 56.2758 0.1898 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 54.1324 -0.2227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 51.9890 0.1898 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 49.8456 -0.2227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 47.7022 0.1898 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 45.5588 -0.2227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 43.4153 0.1898 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41.2719 -0.2227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39.1285 0.1898 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.9851 -0.2227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.8417 0.1898 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.6983 -0.2227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.5549 0.1898 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4115 -0.2227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2680 0.1898 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.1246 -0.2227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.4148 1.1747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.2871 3.0436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.9441 4.6576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.1434 6.7155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.5198 6.1386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.7790 4.8217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.6513 2.9528 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9106 1.6360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7829 -0.2329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0421 -1.5498 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9144 -3.4186 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1737 -4.7355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3999 -5.8396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 62.7061 -4.3477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.2771 -6.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.2771 -5.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.9916 -5.5852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.9916 -4.7602 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 60.5626 -8.0602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 60.5626 -7.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 63.4205 -4.7602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 64.1350 -3.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 62.7061 -1.8727 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 63.4205 -2.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 63.4205 -3.1102 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 64.1350 -4.3477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 65.5639 -1.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 65.5639 -2.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 65.5639 -3.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 66.2784 -3.9352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 64.8495 -3.9352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 64.8495 -2.2852 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 66.2784 -2.2852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 64.8495 0.1898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 66.2784 -0.6352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 64.8495 -0.6352 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 65.5639 0.6023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 65.5639 -0.2227 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 65.1850 0.9434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 63.4205 1.8398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 64.8495 1.8398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 64.1350 1.4273 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 63.4205 2.6648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 61.2771 1.4273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 62.7061 3.0773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 61.9916 1.8398 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 61.2771 3.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.9916 2.6648 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 60.5626 1.8398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 61.2771 -0.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 62.7061 -1.0477 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 61.9916 -0.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.9916 0.1898 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 61.2771 -1.0477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 59.1337 0.1898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.8482 -1.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.8482 -0.2227 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 59.1337 1.0148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 56.9903 -0.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.9903 1.4273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 57.7048 0.1898 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 58.4192 1.4273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.7048 1.0148 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 56.9903 -1.0477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 54.8469 0.1898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.5614 -1.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.8469 -1.4602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.8469 -2.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.5614 -2.6977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 54.1324 -2.6977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 55.5614 -0.2227 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 54.8469 1.0148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 52.7035 -0.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.4179 1.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.1324 1.4273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.1324 2.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.8469 2.6648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 54.8469 3.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.1324 3.9023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 55.5614 3.9023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 53.4179 0.1898 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 52.7035 -1.0477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 50.5601 0.1898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.8456 -1.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.2745 -1.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.2745 -0.2227 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 50.5601 -2.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.5601 -1.4602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.5601 1.0148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48.4166 -0.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.1311 1.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.1311 0.1898 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 48.4166 -1.0477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46.2732 0.1898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.9877 -1.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.2732 -1.4602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.5588 -1.0477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 46.2732 -2.2852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46.9877 -0.2227 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 46.7582 0.8572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44.1298 -0.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.8443 1.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.5588 1.4273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.5588 2.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.2732 2.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.9877 2.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.9877 1.4273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.2732 1.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.8443 0.1898 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 44.1298 -1.0477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41.9864 0.1898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.4153 -2.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.7009 -1.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.7009 -0.2227 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 44.2358 -1.5465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.4153 -1.4602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.9864 1.0148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.8430 -0.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.2719 1.4273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.5575 0.1898 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 39.8430 1.4273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.5575 1.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.8430 -1.0477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.6996 0.1898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.4141 -1.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.6996 -1.4602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.6133 -2.2807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.8064 -2.4522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.3939 -1.7378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.9459 -1.1247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.4141 -0.2227 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 37.6996 1.0148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.5562 -0.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2706 1.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5562 1.4273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.2706 0.1898 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.5562 -1.0477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.4128 0.1898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1272 -1.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4128 -1.4602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.1272 -0.2227 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 33.4128 1.0148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.2693 -0.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9838 1.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2693 1.4273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5549 1.0148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2693 2.2523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.9838 0.1898 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 31.2693 -1.0477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.1259 0.1898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8404 -1.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1259 -1.4602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4115 -1.0477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.1259 -2.2852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.8404 -0.2227 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.1259 1.0148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.9825 -0.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6970 1.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9825 1.4273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2680 1.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5536 1.4273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5536 2.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2680 2.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9825 2.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6970 0.1898 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 26.9825 -1.0477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8391 0.1898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5536 -0.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8391 1.0148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1994 0.9198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3710 0.1128 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.8189 -0.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2314 -1.2147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0384 -1.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8125 1.4718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4587 2.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8564 2.5337 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.6410 2.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2433 1.9817 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.2979 3.8927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6848 3.3407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8456 1.6846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3310 4.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4478 1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8894 2.7465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5025 3.2986 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.5459 1.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0609 1.9396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5464 4.3605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1434 5.8905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8578 5.4780 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.6115 5.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1635 5.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7510 4.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4289 5.4780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6913 6.9455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4759 7.2005 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.7309 7.9851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5559 7.9851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8108 7.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0782 7.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5636 5.0766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2936 7.2426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7352 5.8836 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.3374 6.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1221 6.4356 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.1767 4.5246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8229 3.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2206 3.4627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0491 2.6557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2644 2.4008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.6621 2.1037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6075 4.0147 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.2098 4.3118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6952 1.8909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4251 4.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8667 2.6979 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.4690 2.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2536 3.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3083 1.3389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9544 0.5741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7390 0.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3413 1.1261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8267 -1.2948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3852 0.0642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6006 -0.1908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9983 -0.4879 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.4398 -1.8469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0860 -2.6117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4837 -2.9088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3122 -3.7157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5275 -3.9707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9253 -4.2678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8706 -2.3567 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4729 -2.0596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9583 -4.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6883 -2.3146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1298 -3.6736 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7321 -3.3765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5167 -3.1216 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5714 -5.0326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6152 -6.0945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2175 -5.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0460 -6.6044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6591 -7.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4876 -7.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7029 -8.2183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5314 -9.0253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0898 -7.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2614 -6.8593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0021 -5.5425 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4437 -6.9015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 40 3 1 0 0 0 0 48 4 1 0 0 0 0 53 5 1 0 0 0 0 60 6 1 0 0 0 0 66 7 1 0 0 0 0 70 8 1 0 0 0 0 76 9 1 0 0 0 0 81 10 1 0 0 0 0 85 11 1 0 0 0 0 91 12 1 0 0 0 0 99 13 1 0 0 0 0 109 14 1 0 0 0 0 116 15 1 0 0 0 0 120 16 1 0 0 0 0 127 17 1 0 0 0 0 137 18 1 0 0 0 0 144 19 1 0 0 0 0 150 20 1 0 0 0 0 159 21 1 0 0 0 0 164 22 1 0 0 0 0 169 23 1 0 0 0 0 176 24 1 0 0 0 0 183 25 1 0 0 0 0 193 26 1 0 0 0 0 196 27 1 0 0 0 0 202 28 1 0 0 0 0 209 29 1 0 0 0 0 216 30 1 0 0 0 0 222 31 1 0 0 0 0 228 32 1 0 0 0 0 234 33 1 0 0 0 0 241 34 1 0 0 0 0 247 35 1 0 0 0 0 250 36 1 0 0 0 0 255 37 1 0 0 0 0 262 38 1 0 0 0 0 268 39 1 0 0 0 0 49 77 1 0 0 0 0 45 46 1 0 0 0 0 46 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 2 1 6 0 0 0 44 40 1 0 0 0 0 40 47 2 0 0 0 0 51 3 1 1 0 0 0 51 50 1 0 0 0 0 50 49 1 0 0 0 0 51 48 1 0 0 0 0 48 52 2 0 0 0 0 58 4 1 6 0 0 0 58 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 2 0 0 0 0 58 53 1 0 0 0 0 53 59 2 0 0 0 0 63 64 1 0 0 0 0 64 61 1 1 0 0 0 64 62 1 0 0 0 0 62 5 1 6 0 0 0 62 60 1 0 0 0 0 60 65 2 0 0 0 0 67 68 1 0 0 0 0 68 6 1 6 0 0 0 68 66 1 0 0 0 0 66 69 2 0 0 0 0 73 74 1 0 0 0 0 74 71 1 1 0 0 0 74 72 1 0 0 0 0 72 7 1 6 0 0 0 72 70 1 0 0 0 0 70 75 2 0 0 0 0 79 8 1 1 0 0 0 79 78 1 0 0 0 0 78 77 1 0 0 0 0 79 76 1 0 0 0 0 76 80 2 0 0 0 0 82 83 1 0 0 0 0 83 9 1 1 0 0 0 83 81 1 0 0 0 0 81 84 2 0 0 0 0 88 89 1 0 0 0 0 89 86 1 6 0 0 0 89 87 1 0 0 0 0 87 10 1 6 0 0 0 87 85 1 0 0 0 0 85 90 2 0 0 0 0 97 11 1 1 0 0 0 97 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 94 95 1 0 0 0 0 94 96 2 0 0 0 0 97 91 1 0 0 0 0 91 98 2 0 0 0 0 107 12 1 6 0 0 0 107100 1 0 0 0 0 100101 1 0 0 0 0 101102 1 0 0 0 0 102103 1 0 0 0 0 103104 1 0 0 0 0 104105 1 0 0 0 0 104106 2 0 0 0 0 107 99 1 0 0 0 0 99108 2 0 0 0 0 113114 1 0 0 0 0 114110 1 0 0 0 0 114111 1 0 0 0 0 111112 1 0 0 0 0 112 13 1 1 0 0 0 112109 1 0 0 0 0 109115 2 0 0 0 0 117118 1 0 0 0 0 118 14 1 6 0 0 0 118116 1 0 0 0 0 116119 2 0 0 0 0 125 15 1 1 0 0 0 125121 1 0 0 0 0 121122 1 0 0 0 0 122123 1 0 0 0 0 122124 2 0 0 0 0 125120 1 0 0 0 0 120126 2 0 0 0 0 135 16 1 6 0 0 0 135128 1 0 0 0 0 128129 1 0 0 0 0 129130 2 0 0 0 0 130131 1 0 0 0 0 131132 2 0 0 0 0 132133 1 0 0 0 0 133134 2 0 0 0 0 129134 1 0 0 0 0 135127 1 0 0 0 0 127136 2 0 0 0 0 141142 1 0 0 0 0 142138 1 0 0 0 0 142139 1 0 0 0 0 139140 1 0 0 0 0 140 17 1 1 0 0 0 140137 1 0 0 0 0 137143 2 0 0 0 0 147148 1 0 0 0 0 148145 1 0 0 0 0 148146 1 0 0 0 0 146 18 1 6 0 0 0 146144 1 0 0 0 0 144149 2 0 0 0 0 157 19 1 1 0 0 0 157151 1 0 0 0 0 151152 1 0 0 0 0 152153 2 0 0 0 0 153154 1 0 0 0 0 154155 1 0 0 0 0 155156 2 0 0 0 0 152156 1 0 0 0 0 157150 1 0 0 0 0 150158 2 0 0 0 0 162 20 1 6 0 0 0 162160 1 0 0 0 0 160161 1 0 0 0 0 162159 1 0 0 0 0 159163 2 0 0 0 0 167 21 1 1 0 0 0 167165 1 0 0 0 0 165166 1 0 0 0 0 167164 1 0 0 0 0 164168 2 0 0 0 0 174 22 1 6 0 0 0 174170 1 0 0 0 0 170171 1 0 0 0 0 171172 1 0 0 0 0 171173 2 0 0 0 0 174169 1 0 0 0 0 169175 2 0 0 0 0 181 23 1 1 0 0 0 181177 1 0 0 0 0 177178 1 0 0 0 0 178179 1 0 0 0 0 178180 2 0 0 0 0 181176 1 0 0 0 0 176182 2 0 0 0 0 191 24 1 6 0 0 0 191184 1 0 0 0 0 184185 1 0 0 0 0 185186 2 0 0 0 0 186187 1 0 0 0 0 187188 2 0 0 0 0 188189 1 0 0 0 0 189190 2 0 0 0 0 185190 1 0 0 0 0 191183 1 0 0 0 0 183192 2 0 0 0 0 25194 1 0 0 0 0 194193 1 0 0 0 0 193195 2 0 0 0 0 201196 2 0 0 0 0 197196 1 1 0 0 0 197198 1 0 0 0 0 198199 1 0 0 0 0 199200 1 0 0 0 0 200 26 1 0 0 0 0 197 26 1 0 0 0 0 206207 1 0 0 0 0 207203 1 0 0 0 0 203204 1 6 0 0 0 203205 1 0 0 0 0 205 27 1 6 0 0 0 205202 1 0 0 0 0 202208 2 0 0 0 0 213214 1 0 0 0 0 214210 1 0 0 0 0 214211 1 0 0 0 0 211212 1 0 0 0 0 212 28 1 1 0 0 0 212209 1 0 0 0 0 209215 2 0 0 0 0 221216 2 0 0 0 0 217216 1 6 0 0 0 217218 1 0 0 0 0 218219 1 0 0 0 0 219220 1 0 0 0 0 220 29 1 0 0 0 0 217 29 1 0 0 0 0 227222 2 0 0 0 0 223222 1 6 0 0 0 223224 1 0 0 0 0 224225 1 0 0 0 0 225226 1 0 0 0 0 226 30 1 0 0 0 0 223 30 1 0 0 0 0 231232 1 0 0 0 0 232229 1 1 0 0 0 232230 1 0 0 0 0 230 31 1 6 0 0 0 230228 1 0 0 0 0 228233 2 0 0 0 0 239 32 1 1 0 0 0 239235 1 0 0 0 0 235236 1 0 0 0 0 236237 1 0 0 0 0 236238 2 0 0 0 0 239234 1 0 0 0 0 234240 2 0 0 0 0 244245 1 0 0 0 0 245242 1 0 0 0 0 245243 1 0 0 0 0 243 33 1 6 0 0 0 243241 1 0 0 0 0 241246 2 0 0 0 0 34248 1 0 0 0 0 248247 1 0 0 0 0 247249 2 0 0 0 0 253 35 1 6 0 0 0 253251 1 0 0 0 0 251252 1 0 0 0 0 253250 1 0 0 0 0 250254 2 0 0 0 0 260 36 1 1 0 0 0 260256 1 0 0 0 0 256257 1 0 0 0 0 257258 1 0 0 0 0 257259 2 0 0 0 0 260255 1 0 0 0 0 255261 2 0 0 0 0 265266 1 0 0 0 0 266263 1 1 0 0 0 266264 1 0 0 0 0 264 37 1 6 0 0 0 264262 1 0 0 0 0 262267 2 0 0 0 0 277 38 1 6 0 0 0 277269 1 0 0 0 0 269270 1 0 0 0 0 270271 2 0 0 0 0 271272 1 0 0 0 0 272273 2 0 0 0 0 273274 1 0 0 0 0 273275 1 0 0 0 0 275276 2 0 0 0 0 270276 1 0 0 0 0 277268 1 0 0 0 0 268278 2 0 0 0 0 M END " Pramlintide is an analog of human amylin. Amylin is colocated with insulin in secretory granules and cosecreted with insulin by pancreatic beta cells in response to food intake. Amylin and insulin show similar fasting and postprandial patterns in healthy individuals. In patients with type 1 and type 2 diabetes, there is reduced secretion from pancreatic beta cells of both insulin and amylin in response to food. Amylin affects the rate of postprandial glucose appearance through a variety of mechanisms, as determined by nonclinical studies. Amylin slows gastric emptying (i.e., the rate at which food is released from the stomach to the small intestine) without altering the overall absorption of nutrients. In addition, amylin suppresses glucagon secretion (not normalized by insulin alone), which leads to suppression of endogenous glucose output from the liver. Amylin also regulates food intake due to centrally-mediated modulation of appetite. In human studies, pramlintide, acting as an amylin analog, slows gastric emptying, reduces the postprandial rise in plasma glucagon, and modulates satiety leading to decreased caloric intake. f 21 105 45 0 0 45 109 NA 104 56 InChI=1S/C171H267N51O53S2/c1-21-81(12)130(163(268)207-110(56-78(6)7)169(274)222-53-33-42-118(222)170(275)221-52-32-41-117(221)160(265)219-135(89(20)230)167(272)206-109(66-125(180)238)151(256)212-128(79(8)9)161(266)186-68-126(239)192-111(70-223)154(259)203-107(64-123(178)236)152(257)218-134(88(19)229)166(271)195-98(136(181)241)57-92-43-45-94(231)46-44-92)214-159(264)116-40-31-51-220(116)127(240)69-187-141(246)101(58-90-34-24-22-25-35-90)199-148(253)105(62-121(176)234)201-149(254)106(63-122(177)235)202-155(260)112(71-224)209-156(261)113(72-225)208-146(251)103(60-93-67-184-75-188-93)205-162(267)129(80(10)11)213-150(255)100(55-77(4)5)198-145(250)102(59-91-36-26-23-27-37-91)200-147(252)104(61-120(175)233)196-137(242)82(13)189-144(249)99(54-76(2)3)197-142(247)96(39-30-50-185-171(182)183)193-143(248)97(47-48-119(174)232)194-165(270)132(86(17)227)215-138(243)83(14)190-157(262)114-73-276-277-74-115(210-140(245)95(173)38-28-29-49-172)158(263)204-108(65-124(179)237)153(258)217-131(85(16)226)164(269)191-84(15)139(244)216-133(87(18)228)168(273)211-114/h22-27,34-37,43-46,67,75-89,95-118,128-135,223-231H,21,28-33,38-42,47-66,68-74,172-173H2,1-20H3,(H2,174,232)(H2,175,233)(H2,176,234)(H2,177,235)(H2,178,236)(H2,179,237)(H2,180,238)(H2,181,241)(H,184,188)(H,186,266)(H,187,246)(H,189,249)(H,190,262)(H,191,269)(H,192,239)(H,193,248)(H,194,270)(H,195,271)(H,196,242)(H,197,247)(H,198,250)(H,199,253)(H,200,252)(H,201,254)(H,202,260)(H,203,259)(H,204,263)(H,205,267)(H,206,272)(H,207,268)(H,208,251)(H,209,261)(H,210,245)(H,211,273)(H,212,256)(H,213,255)(H,214,264)(H,215,243)(H,216,244)(H,217,258)(H,218,257)(H,219,265)(H4,182,183,185)/t81-,82-,83-,84-,85+,86+,87+,88+,89+,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,128-,129-,130-,131-,132-,133-,134-,135-/m0/s1 CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(N)=O 121 1 TZIRZGBAFTZREM-MKAGXXMWSA-N 3842 C6H12N2O4Pt 371.256 4133 41575-94-4 107.88 carboplatin 29 -platin An organoplatinum compound that possesses antineoplastic activity. f NA 13 3823 C184H282N50O60S 4186.63 1123 141758-74-9 1749.75 exenatide 6 -tide " -INDIGO-08151712122D 296304 0 0 0 0 0 0 0 0999 V2000 69.4992 -4.6789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 70.2832 -4.4220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 69.0542 -3.3210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 67.0413 -2.4769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 64.8589 -2.4402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 62.8459 -1.5961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 60.6635 -1.5594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 58.6506 -0.7153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 56.4681 -0.6786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 54.4552 0.1655 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 52.2728 0.2022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 50.2599 1.0463 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 48.0774 1.0830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 46.0645 1.9271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 43.8821 1.9638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41.8691 2.8079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39.6867 2.8446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.6738 3.6887 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.4913 3.7254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.4784 4.5695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2960 4.6062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.2830 5.4503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1006 5.4870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0877 6.3311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.9052 6.3678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.8923 7.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.5533 5.5971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.8287 3.4318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.8882 1.5234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.1636 -0.6419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.2231 -2.5503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.4985 -4.7156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.3168 -5.0566 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.0364 -7.1173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.4694 -8.7637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.1891 -10.8244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6221 -12.4708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.3134 -13.5917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.9358 -15.3176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.2966 -17.4962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.3561 -19.4045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 69.8382 -3.0641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 71.2367 -3.3577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 71.8511 -3.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 72.6577 -3.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 73.0720 -4.4481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 72.5215 -5.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 71.7670 -4.7289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 70.4527 -3.6146 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 70.0077 -2.2567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 67.6558 -3.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 68.4398 -2.7705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 67.4863 -3.8348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 65.6429 -2.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 66.0878 -3.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 65.3038 -3.7981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 65.1343 -4.6055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 65.7488 -5.1560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 64.3503 -4.8624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 66.2573 -2.7338 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 65.8124 -1.3759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 63.4604 -2.1466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 64.2444 -1.8897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 63.2909 -2.9540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 61.4475 -1.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.1085 -2.9173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 62.0620 -1.8530 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 62.5069 -3.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.8925 -2.6604 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 62.0592 -0.7489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 59.2651 -1.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.2185 -0.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.0025 0.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.1720 0.8628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.9560 1.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 62.5705 0.5692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 62.4010 -0.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.6170 -0.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.0490 -1.0089 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 59.0955 -2.0732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 57.2521 -0.4217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.3116 -2.3301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 57.8666 -0.9722 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 56.9131 -2.0365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.6971 -1.7796 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 57.4216 0.3857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 55.0697 -0.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.0232 0.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.4087 1.2298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 55.8537 -0.1281 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 54.9002 -1.1924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 53.0568 0.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.5017 -0.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.7177 -1.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.5482 -1.9631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 52.1033 -0.6052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 53.6712 -0.0914 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 53.2263 1.2665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 50.8743 0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.4294 1.8537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.8278 1.5601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.6583 0.7527 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 51.3829 2.9180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.2133 2.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.7048 -0.3116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48.8614 1.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.3064 -0.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.5224 -0.2749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 49.4759 0.7894 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 49.0309 2.1473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46.6790 1.3766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.1875 3.7988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.0180 2.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.6325 2.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.4629 1.6335 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 46.7425 5.1567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 46.5730 4.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.5095 0.5692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44.6660 2.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.1110 0.8628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.3270 0.6059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.1575 -0.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.7720 -0.7520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 43.3735 -0.4584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 45.2805 1.6702 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 44.8355 3.0281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42.4836 2.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.2211 3.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.4371 3.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.2676 2.5143 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 45.1746 4.6429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.3906 4.3860 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 42.3141 1.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.4707 3.1015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.9156 1.7436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.1317 1.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.9621 0.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.5766 0.1288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.1782 0.4224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41.0851 2.5510 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 40.6402 3.9089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.2882 3.1382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.2417 4.2025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.6273 4.7530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.7968 5.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.5808 5.8173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.1823 6.1109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.0722 3.3951 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 38.1187 2.3308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.2753 3.9823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.7203 2.6244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9363 2.3675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7668 1.5601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9828 1.3032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3813 1.0096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.8898 3.4318 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 36.4448 4.7897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.0929 4.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0464 5.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8769 4.2759 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 33.9234 3.2116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0799 4.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7409 3.2483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6944 4.3126 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 33.1394 2.9547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5249 3.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2495 5.6705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.8975 4.8998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8510 5.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6350 6.2210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8045 7.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5885 7.2853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.7580 8.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5420 8.3496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.1435 8.6432 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.6815 5.1567 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.7280 4.0924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.8846 5.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7293 3.5825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3295 4.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4991 5.1934 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 28.7745 3.0281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9440 3.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0541 6.5513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7022 5.7806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6556 6.8449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0412 7.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2572 7.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6427 7.6890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8122 8.4964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5962 8.7533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2107 8.2028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4861 6.0375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5326 4.9732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.6892 6.6247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1342 5.2668 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.3502 5.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3037 6.0742 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 24.5791 3.9089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7487 4.7163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8587 7.4321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5068 6.6614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4603 7.7257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8458 8.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0153 9.0836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4008 9.6341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7993 9.3405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2908 6.9183 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.3373 5.8540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9388 6.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4939 7.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6634 8.3129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4162 8.6503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3279 9.4706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.5205 9.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1098 8.9246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2848 8.9226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8705 9.6360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2812 10.3515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1062 10.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1083 6.9550 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.1548 5.8907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9983 4.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0448 3.1749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5998 4.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3838 4.7897 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.6463 3.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4303 3.7254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7822 4.4961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2737 2.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6722 1.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8417 2.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2272 3.1382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4432 2.8813 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 24.0706 1.4867 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.2866 1.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4897 1.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3331 0.1655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9347 0.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7652 -0.3483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3797 -0.8988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.9812 -0.6052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7187 0.7160 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.1171 0.4224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.6086 -1.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7781 -1.1924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8246 -2.2567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.6680 -3.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0536 -3.3577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4520 -3.6513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0302 -4.6423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7457 -5.0530 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.8340 -5.8733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6414 -6.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0521 -5.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0281 -3.8173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0343 -6.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6054 -6.2959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8899 -5.8851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3188 -5.8816 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.8550 -6.3765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7539 -8.3530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4653 -7.1137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1808 -7.5244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7519 -7.5280 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.0405 -8.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.1870 -9.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4715 -9.5887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9004 -9.5851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9066 -12.0601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6180 -10.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9046 -11.2351 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 24.1932 -12.4744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.0987 -13.8447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7104 -13.2911 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 26.5178 -13.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9285 -12.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3750 -12.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2722 -14.6512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.6493 -14.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6472 -14.0783 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.9786 -13.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2315 -12.8098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0565 -12.8077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3648 -15.3140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4661 -16.6888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8517 -16.1383 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.0451 -16.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6308 -15.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1813 -14.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2501 -16.4319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7416 -18.8540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6951 -17.7897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8646 -16.9824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.9111 -18.0466 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.9576 -19.1109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 42 1 0 0 0 0 4 51 1 0 0 0 0 5 54 1 0 0 0 0 6 62 1 0 0 0 0 7 65 1 0 0 0 0 8 71 1 0 0 0 0 9 81 1 0 0 0 0 10 87 1 0 0 0 0 11 92 1 0 0 0 0 12 99 1 0 0 0 0 13106 1 0 0 0 0 14111 1 0 0 0 0 15119 1 0 0 0 0 16127 1 0 0 0 0 17134 1 0 0 0 0 18142 1 0 0 0 0 19150 1 0 0 0 0 20158 1 0 0 0 0 21162 1 0 0 0 0 22168 1 0 0 0 0 23178 1 0 0 0 0 24185 1 0 0 0 0 25195 1 0 0 0 0 26202 1 0 0 0 0 27210 1 0 0 0 0 28223 1 0 0 0 0 29230 1 0 0 0 0 30238 1 0 0 0 0 31245 1 0 0 0 0 32248 1 0 0 0 0 33251 1 0 0 0 0 34257 1 0 0 0 0 35262 1 0 0 0 0 36267 1 0 0 0 0 37270 1 0 0 0 0 38274 1 0 0 0 0 39280 1 0 0 0 0 40286 1 0 0 0 0 41292 1 0 0 0 0 49 2 1 6 0 0 0 49 42 1 0 0 0 0 42 50 2 0 0 0 0 49 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 44 48 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 3 52 1 0 0 0 0 52 51 1 0 0 0 0 51 53 2 0 0 0 0 60 4 1 1 0 0 0 60 54 1 0 0 0 0 54 61 2 0 0 0 0 60 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 57 59 2 0 0 0 0 5 63 1 0 0 0 0 63 62 1 0 0 0 0 62 64 2 0 0 0 0 67 6 1 1 0 0 0 67 65 1 0 0 0 0 65 70 2 0 0 0 0 69 66 1 1 0 0 0 69 67 1 0 0 0 0 68 69 1 0 0 0 0 79 7 1 6 0 0 0 79 71 1 0 0 0 0 71 80 2 0 0 0 0 79 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 2 0 0 0 0 73 78 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 76 77 1 0 0 0 0 77 78 2 0 0 0 0 83 8 1 1 0 0 0 83 81 1 0 0 0 0 81 86 2 0 0 0 0 85 82 1 6 0 0 0 85 83 1 0 0 0 0 84 85 1 0 0 0 0 90 9 1 6 0 0 0 90 87 1 0 0 0 0 87 91 2 0 0 0 0 90 88 1 0 0 0 0 88 89 1 0 0 0 0 97 10 1 1 0 0 0 97 92 1 0 0 0 0 92 98 2 0 0 0 0 97 93 1 0 0 0 0 93 94 1 0 0 0 0 94 95 1 0 0 0 0 94 96 2 0 0 0 0 102 11 1 6 0 0 0 102 99 1 0 0 0 0 99105 2 0 0 0 0 104100 1 0 0 0 0 104101 1 0 0 0 0 101102 1 0 0 0 0 103104 1 0 0 0 0 109 12 1 1 0 0 0 109106 1 0 0 0 0 106110 2 0 0 0 0 109107 1 0 0 0 0 107108 1 0 0 0 0 115 13 1 6 0 0 0 115111 1 0 0 0 0 111118 2 0 0 0 0 117112 1 0 0 0 0 112113 1 0 0 0 0 113114 1 0 0 0 0 114115 1 0 0 0 0 116117 1 0 0 0 0 125 14 1 1 0 0 0 125119 1 0 0 0 0 119126 2 0 0 0 0 125120 1 0 0 0 0 120121 1 0 0 0 0 121122 1 0 0 0 0 122123 1 0 0 0 0 122124 2 0 0 0 0 130 15 1 6 0 0 0 130127 1 0 0 0 0 127133 2 0 0 0 0 132128 1 0 0 0 0 128129 1 0 0 0 0 129130 1 0 0 0 0 131132 1 0 0 0 0 140 16 1 1 0 0 0 140134 1 0 0 0 0 134141 2 0 0 0 0 140135 1 0 0 0 0 135136 1 0 0 0 0 136137 1 0 0 0 0 137138 1 0 0 0 0 137139 2 0 0 0 0 148 17 1 6 0 0 0 148142 1 0 0 0 0 142149 2 0 0 0 0 148143 1 0 0 0 0 143144 1 0 0 0 0 144145 1 0 0 0 0 145146 1 0 0 0 0 145147 2 0 0 0 0 156 18 1 1 0 0 0 156150 1 0 0 0 0 150157 2 0 0 0 0 156151 1 0 0 0 0 151152 1 0 0 0 0 152153 1 0 0 0 0 153154 1 0 0 0 0 153155 2 0 0 0 0 160 19 1 0 0 0 0 160158 1 0 0 0 0 158161 2 0 0 0 0 160159 1 6 0 0 0 164 20 1 1 0 0 0 164162 1 0 0 0 0 162167 2 0 0 0 0 166163 1 0 0 0 0 166164 1 0 0 0 0 165166 1 0 0 0 0 176 21 1 6 0 0 0 176168 1 0 0 0 0 168177 2 0 0 0 0 176169 1 0 0 0 0 169170 1 0 0 0 0 170171 1 0 0 0 0 171172 1 0 0 0 0 172173 1 0 0 0 0 173174 1 0 0 0 0 173175 2 0 0 0 0 181 22 1 1 0 0 0 181178 1 0 0 0 0 178184 2 0 0 0 0 183179 1 0 0 0 0 183180 1 0 0 0 0 180181 1 0 0 0 0 182183 1 0 0 0 0 193 23 1 6 0 0 0 193185 1 0 0 0 0 185194 2 0 0 0 0 193186 1 0 0 0 0 186187 1 0 0 0 0 187188 2 0 0 0 0 187192 1 0 0 0 0 188189 1 0 0 0 0 189190 2 0 0 0 0 190191 1 0 0 0 0 191192 2 0 0 0 0 198 24 1 1 0 0 0 198195 1 0 0 0 0 195201 2 0 0 0 0 200196 1 0 0 0 0 196197 1 6 0 0 0 196198 1 0 0 0 0 199200 1 0 0 0 0 208 25 1 6 0 0 0 208202 1 0 0 0 0 202209 2 0 0 0 0 208203 1 0 0 0 0 203204 1 0 0 0 0 204205 1 0 0 0 0 205206 1 0 0 0 0 205207 2 0 0 0 0 221 26 1 6 0 0 0 221210 1 0 0 0 0 210222 2 0 0 0 0 221211 1 0 0 0 0 211212 1 0 0 0 0 212213 2 0 0 0 0 212216 1 0 0 0 0 213214 1 0 0 0 0 214215 1 0 0 0 0 215216 2 0 0 0 0 215220 1 0 0 0 0 216217 1 0 0 0 0 217218 2 0 0 0 0 218219 1 0 0 0 0 219220 2 0 0 0 0 226 27 1 6 0 0 0 226223 1 0 0 0 0 223229 2 0 0 0 0 228224 1 0 0 0 0 228225 1 0 0 0 0 225226 1 0 0 0 0 227228 1 0 0 0 0 234 28 1 1 0 0 0 234230 1 0 0 0 0 230237 2 0 0 0 0 236231 1 0 0 0 0 231232 1 0 0 0 0 232233 1 0 0 0 0 233234 1 0 0 0 0 235236 1 0 0 0 0 243 29 1 6 0 0 0 243238 1 0 0 0 0 238244 2 0 0 0 0 243239 1 0 0 0 0 239240 1 0 0 0 0 240241 1 0 0 0 0 240242 2 0 0 0 0 30246 1 0 0 0 0 246245 1 0 0 0 0 245247 2 0 0 0 0 31249 1 0 0 0 0 249248 1 0 0 0 0 248250 2 0 0 0 0 252 32 1 0 0 0 0 255 32 1 0 0 0 0 256251 2 0 0 0 0 252251 1 1 0 0 0 252253 1 0 0 0 0 253254 1 0 0 0 0 254255 1 0 0 0 0 260 33 1 6 0 0 0 260257 1 0 0 0 0 257261 2 0 0 0 0 260258 1 0 0 0 0 258259 1 0 0 0 0 265 34 1 1 0 0 0 265262 1 0 0 0 0 262266 2 0 0 0 0 265263 1 0 0 0 0 263264 1 0 0 0 0 35268 1 0 0 0 0 268267 1 0 0 0 0 267269 2 0 0 0 0 272 36 1 0 0 0 0 272270 1 0 0 0 0 270273 2 0 0 0 0 272271 1 1 0 0 0 275 37 1 0 0 0 0 278 37 1 0 0 0 0 279274 2 0 0 0 0 275274 1 1 0 0 0 275276 1 0 0 0 0 276277 1 0 0 0 0 277278 1 0 0 0 0 281 38 1 0 0 0 0 284 38 1 0 0 0 0 285280 2 0 0 0 0 281280 1 6 0 0 0 281282 1 0 0 0 0 282283 1 0 0 0 0 283284 1 0 0 0 0 287 39 1 0 0 0 0 290 39 1 0 0 0 0 291286 2 0 0 0 0 287286 1 6 0 0 0 287288 1 0 0 0 0 288289 1 0 0 0 0 289290 1 0 0 0 0 295 40 1 1 0 0 0 295292 1 0 0 0 0 292296 2 0 0 0 0 295293 1 0 0 0 0 293294 1 0 0 0 0 M END " A synthetic form of exendin-4, a 39-amino acid peptide isolated from the venom of the Gila monster lizard (Heloderma suspectum). Exenatide increases CYCLIC AMP levels in pancreatic acinar cells and acts as a GLUCAGON-LIKE PEPTIDE-1 RECEPTOR (GLP-1) agonist and incretin mimetic, enhancing insulin secretion in response to increased glucose levels; it also suppresses inappropriate glucagon secretion and slows gastric emptying. It is used an anti-diabetic and anti-obesity agent. f 23 113 48 0 0 48 134 NA 110 58 InChI=1S/C184H282N50O60S/c1-16-94(10)147(178(289)213-114(52-58-144(257)258)163(274)218-121(73-101-77-195-105-39-24-23-38-103(101)105)168(279)215-116(68-90(2)3)165(276)205-107(41-26-28-61-186)158(269)219-122(75-134(189)243)154(265)198-79-135(244)196-83-139(248)231-63-30-43-129(231)175(286)225-127(87-238)174(285)223-125(85-236)155(266)200-80-136(245)202-96(12)181(292)233-65-32-45-131(233)183(294)234-66-33-46-132(234)182(293)232-64-31-44-130(232)176(287)222-124(84-235)150(190)261)229-170(281)119(71-99-34-19-17-20-35-99)217-166(277)117(69-91(4)5)214-159(270)108(42-29-62-194-184(191)192)212-177(288)146(93(8)9)228-151(262)95(11)203-156(267)111(49-55-141(251)252)208-161(272)112(50-56-142(253)254)209-162(273)113(51-57-143(255)256)210-164(275)115(59-67-295-15)211-160(271)110(47-53-133(188)242)207-157(268)106(40-25-27-60-185)206-172(283)126(86-237)224-167(278)118(70-92(6)7)216-169(280)123(76-145(259)260)220-173(284)128(88-239)226-180(291)149(98(14)241)230-171(282)120(72-100-36-21-18-22-37-100)221-179(290)148(97(13)240)227-138(247)82-199-153(264)109(48-54-140(249)250)204-137(246)81-197-152(263)104(187)74-102-78-193-89-201-102/h17-24,34-39,77-78,89-98,104,106-132,146-149,195,235-241H,16,25-33,40-76,79-88,185-187H2,1-15H3,(H2,188,242)(H2,189,243)(H2,190,261)(H,193,201)(H,196,244)(H,197,263)(H,198,265)(H,199,264)(H,200,266)(H,202,245)(H,203,267)(H,204,246)(H,205,276)(H,206,283)(H,207,268)(H,208,272)(H,209,273)(H,210,275)(H,211,271)(H,212,288)(H,213,289)(H,214,270)(H,215,279)(H,216,280)(H,217,277)(H,218,274)(H,219,269)(H,220,284)(H,221,290)(H,222,287)(H,223,285)(H,224,278)(H,225,286)(H,226,291)(H,227,247)(H,228,262)(H,229,281)(H,230,282)(H,249,250)(H,251,252)(H,253,254)(H,255,256)(H,257,258)(H,259,260)(H4,191,192,194)/t94-,95-,96-,97+,98+,104-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,146-,147-,148-,149-/m0/s1 CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H](N)CC1=CNC=N1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O 130 4 HTQBXNHDCUEHJF-XWLPCZSASA-N 3824 C204H301N51O64 4491.945 1010 159519-65-0 1902.89 enfuvirtide 1 -tide " -INDIGO-08151712122D 319327 0 0 0 0 0 0 0 0999 V2000 -2.0360 1.7912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3287 1.3665 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0859 0.5171 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2219 0.0679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3721 0.4436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5081 -0.0056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6583 0.3701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7943 -0.0791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9445 0.2966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0805 -0.1526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.2307 0.2231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.3667 -0.2261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.5169 0.1496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.6529 -0.2996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8031 0.0761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9391 -0.3731 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.0893 0.0026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.2253 -0.4466 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.3755 -0.0709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.5115 -0.5201 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.6617 -0.1444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 40.7977 -0.5936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 42.9479 -0.2179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 45.0839 -0.6671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 47.2341 -0.2915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 49.3701 -0.7406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 51.5203 -0.3650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 53.6563 -0.8141 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 55.8065 -0.4385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 57.9425 -0.8877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 60.0926 -0.5120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 62.2287 -0.9612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 64.3788 -0.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 66.5149 -1.0347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 68.6650 -0.6590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 70.8011 -1.1082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 70.8294 0.5416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 71.5791 2.5915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8548 1.8915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0218 2.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6355 0.1169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0643 0.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7716 0.5661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4930 0.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2003 0.5906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1861 1.4155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8934 1.8402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4647 1.8157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7574 1.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3428 0.5416 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6497 -0.7080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5146 0.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4864 -1.1572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7932 0.0924 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0576 -1.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7791 -0.7325 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5288 1.3175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6507 0.0434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9575 1.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6790 1.6932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9434 0.4681 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6365 -0.7815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8008 0.4191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3297 -2.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0653 -0.8060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0794 0.0189 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5220 -1.2783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3438 -1.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8150 1.2440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9369 -0.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2437 1.2195 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5364 1.6442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2296 0.3946 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9793 2.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9652 1.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9227 -0.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0870 0.3456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3514 -0.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0587 -1.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8181 -0.9816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3595 -1.6041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9348 -2.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1309 -2.1260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3656 -0.0546 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1012 1.1705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2231 -0.1036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5299 1.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2513 1.5461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5158 0.3211 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2089 -0.9285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3732 0.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0664 -0.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6376 -0.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6518 -0.1281 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.3308 -2.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3449 -1.3777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3874 1.0970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5093 -0.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8161 1.0725 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.5375 1.4726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8020 0.2476 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.1230 2.3220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1088 1.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4951 -1.0020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6594 0.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9238 -1.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6311 -1.4512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6170 -2.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8955 -2.6763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3243 -2.7008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9380 -0.2016 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.6736 1.0235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7954 -0.2506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1023 0.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3950 1.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4092 2.2485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7019 2.6732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1306 2.6487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0882 0.1741 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.7813 -1.0755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.9456 0.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2100 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9173 -1.5247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2242 -0.2751 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.9598 0.9499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.0816 -0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3885 0.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1099 1.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1241 2.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4168 2.5752 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8455 2.5507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.3744 0.1006 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.0675 -1.1490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.2318 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4962 -1.1735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2035 -1.5982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9250 -1.1980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1894 -2.4231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.5104 -0.3486 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 27.2460 0.8764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.3678 -0.3976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6747 0.8519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3961 1.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4103 2.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7030 2.5017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.1317 2.4772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.6605 0.0271 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.3537 -1.2225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.5180 -0.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7824 -1.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4897 -1.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4756 -2.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7541 -2.8968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.1829 -2.9213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7966 -0.4221 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 31.5322 0.8029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.6540 -0.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9609 0.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6823 1.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6965 2.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9892 2.4282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.4179 2.4037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.9467 -0.0464 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 33.6399 -1.2960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.8042 -0.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7618 -2.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7759 -1.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0686 -1.3205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0828 -0.4956 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 36.4549 -3.8196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.4691 -2.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8184 0.7294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.9402 -0.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.2471 0.7049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.9685 1.1051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.9827 1.9300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.6758 0.6804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.2329 -0.1199 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 37.9261 -1.3695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.0904 -0.1689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.3548 -1.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.0621 -1.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.0480 -2.6436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.3265 -3.0438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.7553 -3.0683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.3690 -0.5691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 40.1045 0.6559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42.2264 -0.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.5333 0.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.2547 1.0316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.2689 1.8565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.5616 2.2812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 42.9903 2.2567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41.5191 -0.1934 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 42.2123 -1.4430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44.3766 -0.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.6410 -1.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.3483 -1.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.3342 -2.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.6127 -3.1173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 45.0415 -3.1418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.6552 -0.6426 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 44.3907 0.5824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46.5126 -0.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.5551 1.7830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.8195 0.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.8053 -0.2670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 47.2482 0.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.5409 0.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.4985 -1.5165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48.6628 -0.3160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.3559 -1.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.9272 -1.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.9414 -0.7161 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 48.6204 -2.7906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.6345 -1.9657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.6769 0.5089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 50.7988 -0.7651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.1057 0.4844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.8271 0.8846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.8413 1.7095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.1340 2.1342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 51.5627 2.1097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 50.0915 -0.3405 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 50.7847 -1.5900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 52.9490 -0.3895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.6421 -1.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.2134 -1.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.2275 -0.7896 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 52.9066 -2.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.9207 -2.0392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.9631 0.4354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 55.0850 -0.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.3919 0.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.6846 0.8356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.8657 0.9359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 53.6987 1.6605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 54.3777 -0.4140 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 55.0709 -1.6635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 57.2352 -0.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.1927 -2.9376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.2069 -2.1127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.4996 -1.6880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.5137 -0.8632 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 57.8859 -4.1872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 57.9000 -3.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.2493 0.3619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 59.3712 -0.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.6781 0.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.3995 0.7376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.1473 0.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.7098 0.9927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 60.3096 1.7141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.4998 1.5565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.9584 2.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.2267 2.9591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.0365 3.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.5779 2.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.6639 -0.4875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 59.3571 -1.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 61.5214 -0.5365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.7858 -1.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.7999 -0.9367 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 61.5355 0.2884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 63.6574 -0.9857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 62.9643 0.2639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 63.6857 0.6641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 62.9501 -0.5610 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 63.6433 -1.8105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 65.8076 -0.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 66.5007 -1.8595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 65.0720 -1.8350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 65.0861 -1.0102 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 65.7651 -3.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 65.7793 -2.2597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 65.8217 0.2149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 67.9436 -1.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 67.2505 0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 67.9719 0.5906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 68.7197 0.2422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 69.2822 0.8457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 68.8820 1.5671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 68.0722 1.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 67.5307 2.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 67.7991 2.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 68.6089 2.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 69.1503 2.3473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 67.2363 -0.6345 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 67.9295 -1.8840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 70.0938 -0.6835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 69.3582 -1.9085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 70.0655 -2.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 70.7869 -1.9330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 70.0513 -3.1581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 69.3723 -1.0837 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 70.1079 0.1414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 71.5366 0.1169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 72.2298 -1.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 72.2156 -1.9575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 71.5400 -2.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 71.7814 -3.2198 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 72.6063 -3.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 72.8747 -2.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 73.6845 -2.2962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 74.2259 -2.9186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 73.9576 -3.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 73.1478 -3.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 71.5225 -0.7080 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 72.2581 0.5171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 71.5649 1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 70.1362 1.7912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 70.1504 2.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 69.4431 3.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 69.4572 3.8656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 70.1786 4.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 70.8859 3.8411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 70.8718 3.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 70.8435 1.3665 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 72.2722 1.3420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 41 1 0 0 0 0 4 52 1 0 0 0 0 5 58 1 0 0 0 0 6 63 1 0 0 0 0 7 70 1 0 0 0 0 8 77 1 0 0 0 0 9 86 1 0 0 0 0 10 91 1 0 0 0 0 11 98 1 0 0 0 0 12105 1 0 0 0 0 13113 1 0 0 0 0 14121 1 0 0 0 0 15126 1 0 0 0 0 16134 1 0 0 0 0 17141 1 0 0 0 0 18149 1 0 0 0 0 19157 1 0 0 0 0 20165 1 0 0 0 0 21173 1 0 0 0 0 22180 1 0 0 0 0 23188 1 0 0 0 0 24196 1 0 0 0 0 25204 1 0 0 0 0 26211 1 0 0 0 0 27218 1 0 0 0 0 28226 1 0 0 0 0 29233 1 0 0 0 0 30240 1 0 0 0 0 31248 1 0 0 0 0 32261 1 0 0 0 0 33265 1 0 0 0 0 34270 1 0 0 0 0 35277 1 0 0 0 0 36290 1 0 0 0 0 37297 1 0 0 0 0 38310 1 0 0 0 0 1 39 2 0 0 0 0 1 40 1 0 0 0 0 50 2 1 6 0 0 0 50 41 1 0 0 0 0 41 51 2 0 0 0 0 50 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 49 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 48 49 2 0 0 0 0 54 3 1 6 0 0 0 54 52 1 0 0 0 0 52 57 2 0 0 0 0 56 53 1 6 0 0 0 56 54 1 0 0 0 0 55 56 1 0 0 0 0 61 4 1 1 0 0 0 61 58 1 0 0 0 0 58 62 2 0 0 0 0 61 59 1 0 0 0 0 59 60 1 0 0 0 0 66 5 1 6 0 0 0 66 63 1 0 0 0 0 63 69 2 0 0 0 0 68 64 1 0 0 0 0 68 65 1 0 0 0 0 65 66 1 0 0 0 0 67 68 1 0 0 0 0 73 6 1 1 0 0 0 73 70 1 0 0 0 0 70 76 2 0 0 0 0 75 71 1 0 0 0 0 71 72 1 1 0 0 0 71 73 1 0 0 0 0 74 75 1 0 0 0 0 84 7 1 6 0 0 0 84 77 1 0 0 0 0 77 85 2 0 0 0 0 84 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 2 0 0 0 0 79 83 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 2 0 0 0 0 89 8 1 1 0 0 0 89 86 1 0 0 0 0 86 90 2 0 0 0 0 89 87 1 0 0 0 0 87 88 1 0 0 0 0 94 9 1 6 0 0 0 94 91 1 0 0 0 0 91 97 2 0 0 0 0 96 92 1 0 0 0 0 96 93 1 0 0 0 0 93 94 1 0 0 0 0 95 96 1 0 0 0 0 101 10 1 1 0 0 0 101 98 1 0 0 0 0 98104 2 0 0 0 0 103 99 1 0 0 0 0 99100 1 6 0 0 0 99101 1 0 0 0 0 102103 1 0 0 0 0 111 11 1 6 0 0 0 111105 1 0 0 0 0 105112 2 0 0 0 0 111106 1 0 0 0 0 106107 1 0 0 0 0 107108 1 0 0 0 0 108109 1 0 0 0 0 108110 2 0 0 0 0 119 12 1 1 0 0 0 119113 1 0 0 0 0 113120 2 0 0 0 0 119114 1 0 0 0 0 114115 1 0 0 0 0 115116 1 0 0 0 0 116117 1 0 0 0 0 116118 2 0 0 0 0 124 13 1 6 0 0 0 124121 1 0 0 0 0 121125 2 0 0 0 0 124122 1 0 0 0 0 122123 1 0 0 0 0 132 14 1 1 0 0 0 132126 1 0 0 0 0 126133 2 0 0 0 0 132127 1 0 0 0 0 127128 1 0 0 0 0 128129 1 0 0 0 0 129130 1 0 0 0 0 129131 2 0 0 0 0 139 15 1 6 0 0 0 139134 1 0 0 0 0 134140 2 0 0 0 0 139135 1 0 0 0 0 135136 1 0 0 0 0 136137 1 0 0 0 0 136138 2 0 0 0 0 147 16 1 1 0 0 0 147141 1 0 0 0 0 141148 2 0 0 0 0 147142 1 0 0 0 0 142143 1 0 0 0 0 143144 1 0 0 0 0 144145 1 0 0 0 0 144146 2 0 0 0 0 155 17 1 6 0 0 0 155149 1 0 0 0 0 149156 2 0 0 0 0 155150 1 0 0 0 0 150151 1 0 0 0 0 151152 1 0 0 0 0 152153 1 0 0 0 0 152154 2 0 0 0 0 163 18 1 1 0 0 0 163157 1 0 0 0 0 157164 2 0 0 0 0 163158 1 0 0 0 0 158159 1 0 0 0 0 159160 1 0 0 0 0 160161 1 0 0 0 0 160162 2 0 0 0 0 169 19 1 6 0 0 0 169165 1 0 0 0 0 165172 2 0 0 0 0 171166 1 0 0 0 0 166167 1 0 0 0 0 167168 1 0 0 0 0 168169 1 0 0 0 0 170171 1 0 0 0 0 178 20 1 1 0 0 0 178173 1 0 0 0 0 173179 2 0 0 0 0 178174 1 0 0 0 0 174175 1 0 0 0 0 175176 1 0 0 0 0 175177 2 0 0 0 0 186 21 1 6 0 0 0 186180 1 0 0 0 0 180187 2 0 0 0 0 186181 1 0 0 0 0 181182 1 0 0 0 0 182183 1 0 0 0 0 183184 1 0 0 0 0 183185 2 0 0 0 0 194 22 1 1 0 0 0 194188 1 0 0 0 0 188195 2 0 0 0 0 194189 1 0 0 0 0 189190 1 0 0 0 0 190191 1 0 0 0 0 191192 1 0 0 0 0 191193 2 0 0 0 0 202 23 1 6 0 0 0 202196 1 0 0 0 0 196203 2 0 0 0 0 202197 1 0 0 0 0 197198 1 0 0 0 0 198199 1 0 0 0 0 199200 1 0 0 0 0 199201 2 0 0 0 0 207 24 1 1 0 0 0 207204 1 0 0 0 0 204210 2 0 0 0 0 209205 1 0 0 0 0 209206 1 0 0 0 0 206207 1 0 0 0 0 208209 1 0 0 0 0 214 25 1 6 0 0 0 214211 1 0 0 0 0 211217 2 0 0 0 0 216212 1 0 0 0 0 216213 1 0 0 0 0 213214 1 0 0 0 0 215216 1 0 0 0 0 224 26 1 1 0 0 0 224218 1 0 0 0 0 218225 2 0 0 0 0 224219 1 0 0 0 0 219220 1 0 0 0 0 220221 1 0 0 0 0 221222 1 0 0 0 0 221223 2 0 0 0 0 229 27 1 6 0 0 0 229226 1 0 0 0 0 226232 2 0 0 0 0 231227 1 0 0 0 0 231228 1 0 0 0 0 228229 1 0 0 0 0 230231 1 0 0 0 0 238 28 1 1 0 0 0 238233 1 0 0 0 0 233239 2 0 0 0 0 238234 1 0 0 0 0 234235 1 0 0 0 0 235236 1 0 0 0 0 235237 2 0 0 0 0 244 29 1 6 0 0 0 244240 1 0 0 0 0 240247 2 0 0 0 0 246241 1 0 0 0 0 241242 1 0 0 0 0 242243 1 0 0 0 0 243244 1 0 0 0 0 245246 1 0 0 0 0 259 30 1 1 0 0 0 259248 1 0 0 0 0 248260 2 0 0 0 0 259249 1 0 0 0 0 249250 1 0 0 0 0 250251 2 0 0 0 0 250254 1 0 0 0 0 251252 1 0 0 0 0 252253 1 0 0 0 0 253254 2 0 0 0 0 253258 1 0 0 0 0 254255 1 0 0 0 0 255256 2 0 0 0 0 256257 1 0 0 0 0 257258 2 0 0 0 0 263 31 1 0 0 0 0 263261 1 0 0 0 0 261264 2 0 0 0 0 263262 1 6 0 0 0 268 32 1 1 0 0 0 268265 1 0 0 0 0 265269 2 0 0 0 0 268266 1 0 0 0 0 266267 1 0 0 0 0 273 33 1 6 0 0 0 273270 1 0 0 0 0 270276 2 0 0 0 0 275271 1 0 0 0 0 275272 1 0 0 0 0 272273 1 0 0 0 0 274275 1 0 0 0 0 288 34 1 1 0 0 0 288277 1 0 0 0 0 277289 2 0 0 0 0 288278 1 0 0 0 0 278279 1 0 0 0 0 279280 2 0 0 0 0 279283 1 0 0 0 0 280281 1 0 0 0 0 281282 1 0 0 0 0 282283 2 0 0 0 0 282287 1 0 0 0 0 283284 1 0 0 0 0 284285 2 0 0 0 0 285286 1 0 0 0 0 286287 2 0 0 0 0 295 35 1 6 0 0 0 295290 1 0 0 0 0 290296 2 0 0 0 0 295291 1 0 0 0 0 291292 1 0 0 0 0 292293 1 0 0 0 0 292294 2 0 0 0 0 308 36 1 6 0 0 0 308297 1 0 0 0 0 297309 2 0 0 0 0 308298 1 0 0 0 0 298299 1 0 0 0 0 299300 2 0 0 0 0 299303 1 0 0 0 0 300301 1 0 0 0 0 301302 1 0 0 0 0 302303 2 0 0 0 0 302307 1 0 0 0 0 303304 1 0 0 0 0 304305 2 0 0 0 0 305306 1 0 0 0 0 306307 2 0 0 0 0 318 37 1 1 0 0 0 318310 1 0 0 0 0 310319 2 0 0 0 0 318311 1 0 0 0 0 311312 1 0 0 0 0 312313 2 0 0 0 0 312317 1 0 0 0 0 313314 1 0 0 0 0 314315 2 0 0 0 0 315316 1 0 0 0 0 316317 2 0 0 0 0 M END " Enfuvirtide interferes with the entry of HIV-1 into cells by inhibiting fusion of viral and cellular membranes. Enfuvirtide binds to the first heptad-repeat (HR1) in the gp41 subunit of the viral envelope glycoprotein and prevents the conformational changes required for the fusion of viral and cellular membranes. f 39 114 51 0 0 51 151 NA 115 63 InChI=1S/C204H301N51O64/c1-20-102(15)166(253-195(310)137(75-100(11)12)239-200(315)150(93-258)251-190(305)143(82-112-90-215-95-219-112)248-203(318)167(103(16)21-2)254-196(311)138(76-101(13)14)240-201(316)151(94-259)252-204(319)168(105(18)260)255-197(312)139(221-106(19)261)78-108-45-47-113(262)48-46-108)202(317)233-131(58-68-164(280)281)178(293)228-130(57-67-163(278)279)182(297)250-149(92-257)198(313)232-125(52-62-155(210)266)179(294)245-145(84-157(212)268)191(306)229-124(51-61-154(209)265)175(290)224-122(49-59-152(207)263)173(288)226-126(53-63-159(270)271)176(291)222-120(43-31-33-69-205)172(287)244-144(83-156(211)267)192(307)231-127(54-64-160(272)273)177(292)225-123(50-60-153(208)264)174(289)227-128(55-65-161(274)275)180(295)235-134(72-97(5)6)185(300)237-133(71-96(3)4)184(299)230-129(56-66-162(276)277)181(296)236-135(73-98(7)8)187(302)247-147(86-165(282)283)194(309)223-121(44-32-34-70-206)171(286)241-140(79-109-87-216-117-40-28-25-37-114(109)117)183(298)220-104(17)170(285)249-148(91-256)199(314)238-136(74-99(9)10)186(301)242-142(81-111-89-218-119-42-30-27-39-116(111)119)189(304)246-146(85-158(213)269)193(308)243-141(80-110-88-217-118-41-29-26-38-115(110)118)188(303)234-132(169(214)284)77-107-35-23-22-24-36-107/h22-30,35-42,45-48,87-90,95-105,120-151,166-168,216-218,256-260,262H,20-21,31-34,43-44,49-86,91-94,205-206H2,1-19H3,(H2,207,263)(H2,208,264)(H2,209,265)(H2,210,266)(H2,211,267)(H2,212,268)(H2,213,269)(H2,214,284)(H,215,219)(H,220,298)(H,221,261)(H,222,291)(H,223,309)(H,224,290)(H,225,292)(H,226,288)(H,227,289)(H,228,293)(H,229,306)(H,230,299)(H,231,307)(H,232,313)(H,233,317)(H,234,303)(H,235,295)(H,236,296)(H,237,300)(H,238,314)(H,239,315)(H,240,316)(H,241,286)(H,242,301)(H,243,308)(H,244,287)(H,245,294)(H,246,304)(H,247,302)(H,248,318)(H,249,285)(H,250,297)(H,251,305)(H,252,319)(H,253,310)(H,254,311)(H,255,312)(H,270,271)(H,272,273)(H,274,275)(H,276,277)(H,278,279)(H,280,281)(H,282,283)/t102-,103-,104-,105+,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,166-,167-,168-/m0/s1 CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(C)=O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O 134 1 PEASPLKKXBYDKL-FXEVSJAOSA-N 3915 C63H88CoN14O14P 1355.388 4196 68-19-9 512.5 cyanocobalamin 177 f NA 161 3916 C36H60O2 524.874 4197 12 -6.81 79-81-2 26.3 2 vitamin A palmitate 23 " -INDIGO-08151712122D 38 38 0 0 0 0 0 0 0 0999 V2000 -7.8660 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1511 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5809 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4361 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5809 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2937 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7212 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4361 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8660 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5809 -3.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2937 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2937 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0107 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0063 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0107 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2915 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5745 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5745 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5745 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2894 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0043 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7192 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4341 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1490 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8639 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5809 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2957 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0107 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 11 15 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 M END " f 0 25 11 0 0 1 21 NA 2 0 InChI=1S/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3/b23-20+,27-26+,31-22+,32-28+ CCCCCCCCCCCCCCCC(=O)OC\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C 11 19 VYGQUTWHTHXGQB-FFHKNEKCSA-N OFP 4749 4975 174722-31-7 rituximab 8 -ximab A murine-derived monoclonal antibody and ANTINEOPLASTIC AGENT that binds specifically to the CD20 ANTIGEN and is used in the treatment of LEUKEMIA; LYMPHOMA and RHEUMATOID ARTHRITIS. f NA 4 3917 ClNa 58.44 4198 7647-14-5 sodium chloride 492 A ubiquitous sodium salt that is commonly used to season food. f NA 363 3825 C287H440N80O110S6 6963.49 2990 120993-53-5 3086.89 desirudin -irudin recombinant hirudin; has identical amino acid sequence as the natural hirudin variant 1 but lacks the sulphate group on Tyr(63) f NA 3926 CLi2O3 73.89 4207 554-13-2 63.19 lithium carbonate 94 A lithium salt, classified as a mood-stabilizing agent. Lithium ion alters the metabolism of BIOGENIC MONOAMINES in the CENTRAL NERVOUS SYSTEM, and affects multiple neurotransmission systems. f NA 72 3927 C18H26I3N3O9 809.131 4208 131-49-7 98.33 diatrizoate meglumine 4 -io- A versatile contrast medium used for DIAGNOSTIC X-RAY RADIOLOGY. f NA 4 3928 C19H21N5O4 383.408 4209 2.08 -2.74 19216-56-9 106.95 0 prazosin 59 -azosin " -INDIGO-08151712122D 28 31 0 0 0 0 0 0 0 0999 V2000 -1.0280 -5.2852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0280 -4.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7426 -4.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3153 -4.0443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7426 -3.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4552 -4.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3153 -3.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0280 -2.7972 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4552 -2.7972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1679 -4.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3993 -2.7993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1679 -3.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8825 -4.4559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1140 -3.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3993 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8825 -2.7993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5972 -4.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8286 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1140 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5972 -3.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8286 -1.9740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5433 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5433 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2580 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4955 -2.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9419 -1.4682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3269 -2.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5951 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 18 21 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 28 2 0 0 0 0 M END " A selective adrenergic alpha-1 antagonist used in the treatment of HEART FAILURE; HYPERTENSION; PHEOCHROMOCYTOMA; RAYNAUD DISEASE; PROSTATIC HYPERTROPHY; and URINARY RETENTION. f 12 6 1 0 0 1 4 NA 9 1 InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22) COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1=CC=CO1 22 38 IENZQIKPVFGBNW-UHFFFAOYSA-N OFP 3929 C8H14N2O4Pt 397.294 4210 61825-94-3 oxaliplatin 54 -platin An organoplatinum complex in which the platinum atom is complexed with 1,2-diaminocyclohexane, and with an oxalate ligand which is displaced to yield active oxaliplatin derivatives. These derivatives form inter- and intra-strand DNA crosslinks that inhibit DNA replication and transcription. Oxaliplatin is an antineoplastic agent that is often administered with FLUOROURACIL and FOLINIC ACID in the treatment of metastatic COLORECTAL NEOPLASMS. f NA 31 3932 C23H32O6 404.503 4213 2.42 -3.84 50-03-3 100.9 0 hydrocortisone acetate 145 -cort- " -INDIGO-08151712122D 32 35 0 0 0 0 0 0 0 0999 V2000 0.3522 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 -3.2149 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3522 -4.0483 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0669 -2.7992 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3604 -2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3604 -4.4640 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7795 -4.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -2.3876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7795 -3.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -3.2149 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0730 -4.0483 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3604 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3502 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 -2.8033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -4.4640 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0730 -5.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -4.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2108 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -5.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 -4.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9255 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2108 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9255 -5.7070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3604 -3.6388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 -4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 32 1 6 0 0 0 4 8 1 1 0 0 0 4 9 1 6 0 0 0 4 10 1 0 0 0 0 11 5 1 0 0 0 0 12 6 1 0 0 0 0 6 13 1 0 0 0 0 6 30 1 1 0 0 0 7 10 1 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 12 11 1 0 0 0 0 11 16 1 1 0 0 0 12 17 1 0 0 0 0 12 31 1 6 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 17 20 1 1 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 21 1 0 0 0 0 19 23 1 0 0 0 0 21 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 23 27 2 0 0 0 0 24 28 1 0 0 0 0 25 28 1 0 0 0 0 28 29 2 0 0 0 0 M END " The main glucocorticoid secreted by the ADRENAL CORTEX. Its synthetic counterpart is used, either as an injection or topically, in the treatment of inflammation, allergy, collagen diseases, asthma, adrenocortical deficiency, shock, and some neoplastic conditions f 0 18 5 0 0 3 4 NA 6 2 InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1 CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C 24 137 ALEXXDVDDISNDU-JZYPGELDSA-N OFP 3933 C6H11NaO7 218.137 4214 527-07-1 141.28 sodium gluconate 13 f NA 13 3934 C3H8O 60.096 4215 0.07 0.8 67-63-0 20.23 0 isopropanol 1272 " -INDIGO-08151712122D 4 3 0 0 0 0 0 0 0 0999 V2000 1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 M END " An isomer of 1-PROPANOL. It is a colorless liquid having disinfectant properties. It is used in the manufacture of acetone and its derivatives and as a solvent. Topically, it is used as an antiseptic. f 0 3 0 0 0 0 0 NA 1 1 InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3 CC(C)O 0 1192 KFZMGEQAYNKOFK-UHFFFAOYSA-N 4894 C6H13NO4 163.173 5110 -0.4 0.5 108147-54-2 92.95 0 migalastat 1 -stat " -INDIGO-08151712122D 11 11 0 0 0 0 0 0 0 0999 V2000 -4.0366 2.1804 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7511 1.7679 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7511 0.9428 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0366 0.5303 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3221 0.9428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3221 1.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0366 -0.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3221 -0.7072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4655 0.5304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4655 2.1804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0366 3.0054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 1 6 0 0 0 7 8 1 0 0 0 0 3 9 1 6 0 0 0 2 10 1 6 0 0 0 1 11 1 1 0 0 0 M END " Migalastat is a pharmacological chaperone that is designed to selectively and reversibly bind with high affinity to the active sites of certain mutant forms of alpha-Gal A, the genotypes of which are referred to as amenable mutations. Migalastat binding stabilizes these mutant forms of alpha-Gal A in the endoplasmic reticulum and facilitates their proper trafficking to lysosomes where dissociation of migalastat restores alpha-Gal A activity, leading to the catabolism of GL-3 and related substrates. f 0 6 0 0 0 0 1 NA 5 5 InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5+,6-/m1/s1 OC[C@H]1NC[C@H](O)[C@@H](O)[C@H]1O 4 1 LXBIFEVIBLOUGU-DPYQTVNSSA-N ONP 4896 C11H12Cl3N 264.57 5113 4.72 -5.95 5581-35-1 12.36 0 amfecloral " -INDIGO-08151712122D 15 15 0 0 0 0 0 0 0 0999 V2000 -5.1857 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9002 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9002 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1857 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4712 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4712 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7568 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0423 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3278 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6134 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8989 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1844 -1.2375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8989 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1844 -0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.0423 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 8 15 1 0 0 0 0 M END " t 6 4 1 0 3 1 4 NA 1 0 InChI=1S/C11H12Cl3N/c1-9(15-8-11(12,13)14)7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3/b15-8+ CC(CC1=CC=CC=C1)\N=C\C(Cl)(Cl)Cl 7 VBZDETYCYXPOAK-OVCLIPMQSA-N 3826 C287H440N80O111S6 6979.49 2995 138068-37-8 3107.12 lepirudin -irudin f NA 3829 C3H8NO6P 185.072 4120 -4.46 -0.97 407-41-0 130.08 0 dexfosfoserine -fos- " -INDIGO-08151712122D 11 10 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -1.9747 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7149 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -2.8003 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -1.5630 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.1448 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0181 -0.8460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1448 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8436 -0.8460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 1 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 M END " The phosphoric acid ester of serine. f 0 2 1 0 0 1 4 NA 7 4 InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1 N[C@@H](COP(O)(O)=O)C(O)=O 3 BZQFBWGGLXLEPQ-REOHCLBHSA-N 4895 5112 1393-87-9 fusafungine antibiotic from Fusarium lateririum; for treatment of respiratory infections f NA 3832 C20H32F2O5 390.468 4123 3.47 -4.18 333963-40-9 83.83 0 lubiprostone 8 -prost- " -INDIGO-08151712122D 30 31 0 0 1 0 0 0 0 0999 V2000 -3.9252 0.9770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4402 0.3095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0277 1.0240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2208 0.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6077 1.4045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1345 0.0320 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4426 0.4813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4201 -0.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7056 0.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0089 -0.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7233 0.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4378 -0.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1523 0.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8668 -0.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5812 0.0320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8668 -1.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8882 -0.3036 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2751 -0.8556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1432 -1.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9501 -1.2597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5022 -0.6466 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0101 -1.2967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2472 0.1380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2306 -0.2593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8433 0.4691 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.6179 -0.9877 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.9590 0.1280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6587 -0.3092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3871 0.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0867 -0.3590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 1 0 0 0 6 8 1 6 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 6 17 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 6 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 1 0 0 0 21 23 1 0 0 0 0 2 23 1 0 0 0 0 21 24 1 6 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 M END " Member of a bicyclic fatty acid class of compounds derived from PROSTAGLANDIN E1 involved in chloride channel gating. f 0 18 2 0 2 2 11 NA 5 2 InChI=1S/C20H32F2O5/c1-2-3-11-19(21,22)20(26)12-10-15-14(16(23)13-17(15)27-20)8-6-4-5-7-9-18(24)25/h14-15,17,26H,2-13H2,1H3,(H,24,25)/t14-,15-,17-,20-/m1/s1 CCCCC(F)(F)[C@@]1(O)CC[C@H]2[C@@H](CC(=O)[C@@H]2CCCCCCC(O)=O)O1 11 6 WGFOBBZOWHGYQH-MXHNKVEKSA-N OFP 3833 C14H20N2O3 264.325 4124 0.99 -3.57 149647-78-9 78.43 0 vorinostat 1 -inostat " -INDIGO-08151712122D 19 19 0 0 0 0 0 0 0 0999 V2000 -5.0013 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -5.7750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 M END " A hydroxamic acid and anilide derivative that acts as a HISTONE DEACETYLASE inhibitor. It is used in the treatment of CUTANEOUS T-CELL LYMPHOMA and SEZARY SYNDROME. f 6 6 2 0 0 2 8 NA 5 3 InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18) ONC(=O)CCCCCCC(=O)NC1=CC=CC=C1 10 1 WAEXFXRVDQXREF-UHFFFAOYSA-N ONP 3834 C5H9NO2 115.132 4125 -2.41 0.5 147-85-3 49.33 0 proline 57 " -INDIGO-08151712122D 8 8 0 0 0 0 0 0 0 0999 V2000 6.8196 -11.9577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5647 -11.1731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2321 -10.6882 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8996 -11.1731 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6446 -11.9577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2321 -9.8632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5177 -9.4507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9466 -9.4507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 3 6 1 1 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 M END " A non-essential amino acid that is synthesized from GLUTAMIC ACID. It is an essential component of COLLAGEN and is important for proper functioning of joints and tendons. f 0 4 1 0 0 1 1 NA 3 2 InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 OC(=O)[C@@H]1CCCN1 5 21 ONIBWKKTOPOVIA-BYPYZUCNSA-N 3835 C4H8N2O3 132.119 4126 -3.54 0.1 70-47-3 106.41 0 asparagine " -INDIGO-08151712122D 9 8 0 0 0 0 0 0 0 0999 V2000 -1.2262 1.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5117 0.6924 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2027 1.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9407 0.6924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5117 -0.1326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9172 0.6924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6317 1.1049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9172 -0.1326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2262 1.9299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 1 2 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 6 0 0 0 3 6 1 0 0 0 0 6 8 1 0 0 0 0 6 7 2 0 0 0 0 1 9 1 0 0 0 0 M END " A non-essential amino acid that is involved in the metabolic control of cell functions in nerve and brain tissue. It is biosynthesized from ASPARTIC ACID and AMMONIA by asparagine synthetase. (From Concise Encyclopedia Biochemistry and Molecular Biology, 3rd ed) f 0 2 2 0 0 2 3 NA 5 3 InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 N[C@@H](CC(N)=O)C(O)=O 2 DCXYFEDJOCDNAF-REOHCLBHSA-N 3836 C3H7NO3 105.093 4127 -2.81 0.66 56-45-1 83.55 0 serine 57 " -INDIGO-08151712122D 7 6 0 0 0 0 0 0 0 0999 V2000 6.6429 -10.1019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0554 -10.8164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8804 -10.8164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2929 -11.5308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2929 -10.1019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6429 -11.5308 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8179 -10.1019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 2 6 1 0 0 0 0 1 7 1 0 0 0 0 M END " A non-essential amino acid occurring in natural form as the L-isomer. It is synthesized from GLYCINE or THREONINE. It is involved in the biosynthesis of PURINES; PYRIMIDINES; and other amino acids. f 0 2 1 0 0 1 2 NA 4 3 InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 N[C@@H](CO)C(O)=O 1 21 MTCFGRXMJLQNBG-REOHCLBHSA-N 3837 C5H11NO2 117.148 4128 -2.29 0.26 72-18-4 63.32 0 valine 58 " -INDIGO-08151712122D 8 7 0 0 0 0 0 0 0 0999 V2000 5.8032 -11.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5177 -10.6112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5177 -9.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2321 -11.0237 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9466 -10.6112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6611 -11.0237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9466 -9.7862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2321 -11.8487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 2 1 1 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 4 8 1 0 0 0 0 M END " A branched-chain essential amino acid that has stimulant activity. It promotes muscle growth and tissue repair. It is a precursor in the penicillin biosynthetic pathway. f 0 4 1 0 0 1 2 NA 3 2 InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 CC(C)[C@H](N)C(O)=O 1 22 KZSNJWFQEVHDMF-BYPYZUCNSA-N 3838 C6H13NO2 131.175 4129 -1.76 -0.06 73-32-5 63.32 0 isoleucine 59 " -INDIGO-08151712122D 9 8 0 0 0 0 0 0 0 0999 V2000 5.3269 -10.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0414 -11.0351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7558 -10.6226 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7558 -9.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4703 -11.0351 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1848 -10.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8992 -11.0351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1848 -9.7976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4703 -11.8601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 6 0 0 0 3 5 1 0 0 0 0 5 6 1 1 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 5 9 1 0 0 0 0 M END " An essential branched-chain aliphatic amino acid found in many proteins. It is an isomer of LEUCINE. It is important in hemoglobin synthesis and regulation of blood sugar and energy levels. f 0 5 1 0 0 1 3 NA 3 2 InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 CC[C@H](C)[C@H](N)C(O)=O 1 23 AGPKZVBTJJNPAG-WHFBIAKZSA-N 1732 C22H28N 306.472 2264 1.35 -6.36 4630-95-9 0 prifinium " -INDIGO-08151712102D 23 25 0 0 0 0 0 0 0 0999 V2000 -3.8009 -1.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5154 -2.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5154 -3.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8009 -3.5947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0864 -3.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0864 -2.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3720 -3.5946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6575 -3.1821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3719 -4.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0864 -4.8322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0864 -5.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3719 -6.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6575 -5.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6575 -4.8322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9038 -3.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3518 -2.9046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7643 -2.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5712 -2.3617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2316 -2.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2316 -3.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0180 -1.5244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0284 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7323 -4.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 15 8 1 0 0 0 0 8 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 15 23 1 0 0 0 0 M CHG 1 16 1 M END " t 12 8 2 0 0 0 4 NA 1 0 InChI=1S/C22H28N/c1-4-23(5-2)17-16-21(18(23)3)22(19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,18H,4-5,16-17H2,1-3H3/q+1 CC[N+]1(CC)CCC(C1C)=C(C1=CC=CC=C1)C1=CC=CC=C1 17 ZYEPZINLLPPBMI-UHFFFAOYSA-N 3843 C8H9NO3 167.164 4134 1.18 -1.16 65-22-5 70.42 0 pyridoxal " -INDIGO-08151712122D 12 12 0 0 0 0 0 0 0 0999 V2000 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 5 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 2 12 1 0 0 0 0 M END " The 4-carboxyaldehyde form of VITAMIN B 6 which is converted to PYRIDOXAL PHOSPHATE which is a coenzyme for synthesis of amino acids, neurotransmitters (serotonin, norepinephrine), sphingolipids, aminolevulinic acid. f 5 2 1 0 0 1 2 NA 4 2 InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3 CC1=C(O)C(C=O)=C(CO)C=N1 7 RADKZDMFGJYCBB-UHFFFAOYSA-N 3844 C15H25N3O 263.385 4135 0.81 -3.48 608137-32-2 81.14 0 lisdexamfetamine 14 -orex " -INDIGO-08151712122D 19 19 0 0 0 0 0 0 0 0999 V2000 -1.7861 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0721 -1.1477 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5001 -1.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0721 -2.1400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2121 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -2.5533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9281 -1.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2121 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -2.1400 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3580 -3.3778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9281 -1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -2.5533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.3155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7840 -2.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -2.5533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2141 -2.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9281 -2.5533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 6 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 11 8 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 1 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 M END " A dextroamphetamine drug precursor that also functions as a CENTRAL NERVOUS SYSTEM STIMULANT and DOPAMINE UPTAKE INHIBITOR and is used in the treatment of ATTENTION DEFICIT HYPERACTIVITY DISORDER. f 6 8 1 0 0 1 8 NA 4 3 InChI=1S/C15H25N3O/c1-12(11-13-7-3-2-4-8-13)18-15(19)14(17)9-5-6-10-16/h2-4,7-8,12,14H,5-6,9-11,16-17H2,1H3,(H,18,19)/t12-,14-/m0/s1 C[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CCCCN 8 2 VOBHXZCDAVEXEY-JSGCOSHPSA-N ONP 3846 C23H27FN4O3 426.492 4137 1.87 -3.16 144598-75-4 82.17 0 paliperidone 50 -peridone " -INDIGO-08151712122D 31 35 0 0 0 0 0 0 0 0999 V2000 -1.8410 2.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5554 2.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5554 1.4212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8410 1.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1265 1.4212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4120 1.0087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3024 1.4212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0169 1.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0169 0.1837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3024 -0.2288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4120 0.1837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7314 -0.2288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4851 0.1067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0371 -0.5064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6246 -1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8795 -2.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3275 -2.6186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5824 -3.4032 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5205 -2.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2656 -1.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8176 -1.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2699 1.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2699 0.1837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9844 1.4212 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6989 1.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4133 1.4212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4133 2.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6989 2.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6989 3.4837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9844 2.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2699 2.6587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 12 21 1 0 0 0 0 15 21 2 0 0 0 0 3 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 28 27 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 24 30 1 0 0 0 0 30 31 2 0 0 0 0 2 31 1 0 0 0 0 M END " t 7 12 4 0 1 2 4 NA 7 1 InChI=1S/C23H27FN4O3/c1-14-17(23(30)28-9-2-3-19(29)22(28)25-14)8-12-27-10-6-15(7-11-27)21-18-5-4-16(24)13-20(18)31-26-21/h4-5,13,15,19,29H,2-3,6-12H2,1H3 CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1 25 18 PMXMIIMHBWHSKN-UHFFFAOYSA-N OFP 3847 C25H30N3 372.535 4138 0.63 -5.32 548-62-9 9.49 0 gentian violet 9 " -INDIGO-08151712122D 28 30 0 0 0 0 0 0 0 0999 V2000 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 10 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 23 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 M CHG 1 26 1 M END " A dye that is a mixture of violet rosanilinis with antibacterial, antifungal, and anthelmintic properties. f 12 6 7 0 0 1 4 NA 3 0 InChI=1S/C25H30N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18H,1-6H3/q+1 CN(C)C1=CC=C(C=C1)C(C1=CC=C(C=C1)N(C)C)=C1C=CC(C=C1)=[N+](C)C 20 9 LGLFFNDHMLKUMI-UHFFFAOYSA-N OFM 4050 C20H28NO 298.449 4327 0.54 -7.4 5982-52-5 9.23 0 (2-benzhydryloxyethyl)diethyl-methylammonium iodide " -INDIGO-08151712122D 22 23 0 0 0 0 0 0 0 0999 V2000 -0.3603 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0747 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0747 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5037 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5037 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5037 -2.3747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5037 -3.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 M CHG 1 15 1 M END " f 12 8 0 0 0 0 8 NA 2 0 InChI=1S/C20H28NO/c1-4-21(3,5-2)16-17-22-20(18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,20H,4-5,16-17H2,1-3H3/q+1 CC[N+](C)(CC)CCOC(C1=CC=CC=C1)C1=CC=CC=C1 12 IHFMXHPNVAVTCJ-UHFFFAOYSA-N 3849 C21H27N7O14P2 663.43 4140 -7 -2.52 53-84-9 321.09 3 nadide 6 " -INDIGO-08151712122D 44 48 0 0 0 0 0 0 0 0999 V2000 -4.0861 -5.0626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6009 -4.3952 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8384 -3.6234 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7698 -4.3952 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5528 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1567 -3.1198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2969 -5.0728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5036 -3.6234 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9838 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5528 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9838 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6962 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2673 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6962 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4127 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -3.2119 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -6.6962 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4127 -2.3869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7718 -2.4975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0532 -2.4975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -3.2119 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -2.3869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4821 -3.9264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8936 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7830 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -2.3869 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1812 -1.8813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7350 -3.1587 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8343 -2.3869 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2621 -3.8343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5661 -3.1587 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5487 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0513 -3.8261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2611 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5487 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9776 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2611 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6982 -2.3747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9776 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4127 -1.9632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6982 -3.1997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 1 6 0 0 0 3 6 1 0 0 0 0 4 7 1 1 0 0 0 8 4 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 8 6 1 0 0 0 0 8 11 1 6 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 29 28 1 1 0 0 0 29 30 1 0 0 0 0 31 29 1 0 0 0 0 32 30 1 0 0 0 0 31 33 1 6 0 0 0 34 31 1 0 0 0 0 34 32 1 0 0 0 0 32 35 1 1 0 0 0 34 36 1 6 0 0 0 35 37 1 0 0 0 0 35 38 2 0 0 0 0 37 39 2 0 0 0 0 38 40 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 40 42 2 0 0 0 0 41 43 1 0 0 0 0 41 44 2 0 0 0 0 M CHG 2 27 -1 35 1 M END " A coenzyme composed of ribosylnicotinamide 5'-diphosphate coupled to adenosine 5'-phosphate by pyrophosphate linkage. It is found widely in nature and is involved in numerous enzymatic reactions in which it serves as an electron carrier by being alternately oxidized (NAD+) and reduced (NADH). (Dorland, 27th ed) f 10 10 1 0 0 1 11 NA 21 7 InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 NC(=O)C1=C[N+](=CC=C1)[C@@H]1O[C@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2N=CN=C3N)[C@@H](O)[C@H]1O 31 6 BAWFJGJZGIEFAR-NNYOXOHSSA-N 3850 C25H36N6O4S 516.66 4141 3.43 -3.81 268203-93-6 117.92 1 udenafil -afil " -INDIGO-08151712122D 36 39 0 0 0 0 0 0 0 0999 V2000 6.8674 -0.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1530 -0.5233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4385 -0.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7240 -0.5233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0095 -0.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2951 -0.5233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5806 -0.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5806 0.7142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2951 1.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0095 0.7142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7240 1.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7240 1.9517 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4385 2.3642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4385 3.1892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1530 1.9517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9376 2.2067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1925 2.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4225 1.5392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9376 0.8718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1925 0.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9995 -0.0844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2544 -0.8690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1530 1.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4385 0.7142 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8661 1.1267 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2786 1.8412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4536 0.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1517 1.5392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1517 2.3642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4372 2.7767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4372 3.6017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2303 4.0866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0247 4.8713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8497 4.8713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1046 4.0866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8892 3.8317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 19 23 1 0 0 0 0 15 23 2 0 0 0 0 23 24 1 0 0 0 0 11 24 1 0 0 0 0 8 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 31 30 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 31 35 1 0 0 0 0 35 36 1 0 0 0 0 M END " a pyrazolo-pyrimidinone similar to sildenafil; phosphodiesterase type 5 inhibitor t 9 14 2 0 0 2 10 NA 10 2 InChI=1S/C25H36N6O4S/c1-5-8-20-22-23(31(4)29-20)25(32)28-24(27-22)19-16-18(10-11-21(19)35-15-6-2)36(33,34)26-13-12-17-9-7-14-30(17)3/h10-11,16-17,26H,5-9,12-15H2,1-4H3,(H,27,28,32) CCCOC1=CC=C(C=C1C1=NC(=O)C2=C(N1)C(CCC)=NN2C)S(=O)(=O)NCCC1CCCN1C 24 IYFNEFQTYQPVOC-UHFFFAOYSA-N 3851 C10H9AgN4O2S 357.14 4142 22199-08-2 sulfadiazine silver 34 sulfa- Antibacterial used topically in burn therapy. f NA 34 3852 C27H37N3O7S 547.67 4143 2.89 -3.91 206361-99-1 140.42 1 darunavir 12 -navir " -INDIGO-08151712122D 43 46 0 0 0 0 0 0 0 0999 V2000 2.6221 -2.2692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8374 -2.5241 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8374 -3.3491 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6221 -3.6040 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1070 -2.9366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0528 -2.2692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0528 -3.6040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5679 -2.9366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8374 -1.6991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8374 -4.1741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3351 -4.0160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0496 -3.6035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7641 -4.0160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4785 -3.6035 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1930 -4.0160 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0496 -2.7785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8910 -2.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0660 -2.8890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4505 -4.4110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4785 -2.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6535 -2.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2410 -1.4601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6535 -0.7456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4785 -0.7456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8910 -1.4601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9075 -3.6035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6220 -4.0160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7805 -4.7304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6055 -4.7304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6220 -5.2280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3364 -3.6035 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.0509 -4.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7489 -2.8890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9239 -2.8890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7654 -3.6035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4798 -4.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4798 -4.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7654 -5.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0509 -4.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1943 -5.2535 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9075 -5.6405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9075 -6.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1930 -5.2280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 7 8 1 0 0 0 0 6 8 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 2 9 1 1 0 0 0 3 10 1 1 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 12 16 2 0 0 0 0 14 17 1 1 0 0 0 14 18 1 6 0 0 0 4 19 1 1 0 0 0 4 11 1 6 0 0 0 17 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 20 1 0 0 0 0 15 26 1 0 0 0 0 26 27 1 0 0 0 0 15 28 1 6 0 0 0 15 29 1 1 0 0 0 27 30 1 0 0 0 0 27 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 34 31 2 0 0 0 0 32 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 32 1 0 0 0 0 37 40 1 0 0 0 0 30 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 M END " An HIV PROTEASE INHIBITOR that is used in the treatment of AIDS and HIV INFECTIONS. Due to the emergence of ANTIVIRAL DRUG RESISTANCE when used alone, it is administered in combination with other ANTI-HIV AGENTS. There was some evidence of in vitro activity against SARS-CoV-2, but no clinical trial data was found to support use in the treatment of COVID-19. f 12 14 1 0 0 1 11 NA 10 3 InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1 CC(C)CN(C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)C1=CC=C(N)C=C1 27 6 CJBJHOAVZSMMDJ-HEXNFIEUSA-N OFP 3853 C12H25NaO4S 288.38 4144 151-21-3 66.43 sodium lauryl sulfate 4 f NA 4 3854 C40H56O2 568.886 4145 11.23 -5.89 127-40-2 40.46 2 lutein 3 " -INDIGO-08151712122D 42 43 0 0 0 0 0 0 0 0999 V2000 45.4906 51.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.2046 51.3538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.9184 51.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.6324 51.3538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.3464 51.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.0604 51.3538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.7744 51.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.4905 51.3538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.2045 51.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.9185 51.3538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.6325 51.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.3466 51.3538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.0606 51.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.7746 51.3538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.4886 51.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.2026 51.3538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.9164 51.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.6304 51.3538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.3444 51.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.0605 51.3538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.7745 50.9426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.6472 50.6419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.7724 51.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.7724 52.5915 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 59.0605 53.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.3444 52.5915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.6304 53.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.4864 53.0027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 56.2026 50.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.3466 50.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.7744 52.5915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.9184 52.5915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.7766 51.3538 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 44.0605 51.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.7745 52.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.6493 52.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.3486 51.3538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.3486 50.5295 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 44.0605 50.1183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.7766 50.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.4906 50.1183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.6346 50.1183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 32 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 29 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 26 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 24 23 1 0 0 0 0 24 28 1 1 0 0 0 24 25 1 0 0 0 0 26 25 1 0 0 0 0 26 27 1 0 0 0 0 33 1 1 1 0 0 0 33 34 1 0 0 0 0 33 40 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 38 37 1 0 0 0 0 38 42 1 6 0 0 0 38 39 1 0 0 0 0 40 39 2 0 0 0 0 40 41 1 0 0 0 0 M END " A xanthophyll found in the major LIGHT-HARVESTING PROTEIN COMPLEXES of plants. Dietary lutein accumulates in the MACULA LUTEA. f 0 18 22 0 0 0 10 NA 2 2 InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37-/m0/s1 C\C(\C=C\C=C(/C)\C=C\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C 19 3 KBPHJBAIARWVSC-RGZFRNHPSA-N 3855 C22H32O3 344.495 4146 4.88 -4.84 57-85-2 43.37 0 testosterone propionate -testosterone " -INDIGO-08151712122D 28 31 0 0 0 0 0 0 0 0999 V2000 -3.0728 -12.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0728 -13.8232 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3584 -13.4076 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0728 -14.6543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7852 -13.4076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6459 -13.8232 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3584 -12.5765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3584 -15.0699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7852 -15.0699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4976 -13.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9335 -13.4076 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6459 -14.6543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6459 -12.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4976 -14.6543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9335 -12.5765 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4913 -13.4076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2121 -15.0679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9335 -11.7515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2211 -12.1609 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4913 -12.5765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2211 -11.3359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6459 -12.9982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3584 -14.2326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9335 -14.2326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4933 -10.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4933 -10.0984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2078 -11.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9223 -10.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 23 1 6 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 22 1 1 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 9 14 1 0 0 0 0 10 14 1 0 0 0 0 15 11 1 0 0 0 0 11 16 1 0 0 0 0 11 24 1 6 0 0 0 15 13 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 1 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 1 0 0 0 21 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 M END " An ester of TESTOSTERONE with a propionate substitution at the 17-beta position. f 0 18 4 0 0 2 3 NA 3 0 InChI=1S/C22H32O3/c1-4-20(24)25-19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3/h13,16-19H,4-12H2,1-3H3/t16-,17-,18-,19-,21-,22-/m0/s1 CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 23 PDMMFKSKQVNJMI-BLQWBTBKSA-N OFM 3856 C20H34GdN5O10 661.77 4147 131069-91-5 gadoversetamide gado- nonionic, linear chelate used for magnetic resonance imaging of brain and spine f NA 3857 C32H43N5O5 577.726 4148 5.6 -3.32 88660-47-3 118.21 2 epicriptine 2 -erg- " -INDIGO-08151712122D 46 52 0 0 0 0 0 0 0 0999 V2000 53.5556 54.2753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 52.7306 54.2753 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 51.9076 54.2733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 51.9076 52.8461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.7306 52.8482 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 53.1421 53.5606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 52.7306 51.6875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 52.0161 51.2739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.3016 51.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 52.0161 50.4489 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 51.3036 50.0332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.3036 49.2020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 50.5910 48.7864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.5910 47.9551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.3036 47.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.0161 47.9551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.0161 48.7864 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 52.7285 49.2020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 52.7285 50.0332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.4430 48.7884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.0161 49.6114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 51.3036 46.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.8785 46.7064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 49.8785 47.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.1661 47.9551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.1661 48.7864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.8785 49.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.3036 48.3769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 53.5556 52.8482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.9671 53.5606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.9671 52.1336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.3220 52.2628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 51.4940 54.9898 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 50.6669 54.9898 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 50.2554 55.7043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.5409 55.2908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.2554 54.2753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.9076 55.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.7306 55.7062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 53.1421 54.9878 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 53.9671 54.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.9671 56.4207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.1421 56.4207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.3170 54.9878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 51.5062 56.4269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 50.8511 54.4696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 40 2 1 0 0 0 0 3 4 1 0 0 0 0 33 3 1 1 0 0 0 5 4 1 0 0 0 0 4 32 2 0 0 0 0 5 7 1 1 0 0 0 5 29 1 6 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 8 1 1 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 12 11 1 0 0 0 0 12 13 1 0 0 0 0 17 12 1 0 0 0 0 12 28 1 6 0 0 0 13 14 2 0 0 0 0 13 27 1 0 0 0 0 14 15 1 0 0 0 0 14 24 1 0 0 0 0 15 22 2 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 17 21 1 1 0 0 0 17 18 1 0 0 0 0 18 20 1 0 0 0 0 19 18 1 0 0 0 0 22 23 1 0 0 0 0 24 23 1 0 0 0 0 24 25 2 0 0 0 0 26 25 1 0 0 0 0 27 26 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 34 33 1 0 0 0 0 33 38 1 0 0 0 0 33 46 1 6 0 0 0 34 35 1 0 0 0 0 34 37 1 6 0 0 0 35 36 1 0 0 0 0 38 45 2 0 0 0 0 39 38 1 0 0 0 0 39 43 1 0 0 0 0 40 39 1 0 0 0 0 40 41 1 0 0 0 0 40 44 1 6 0 0 0 41 42 1 0 0 0 0 43 42 1 0 0 0 0 M END " a sec-butyl group replaces the isobutyl group of dihydroergocryptine f 8 21 3 0 0 3 5 NA 10 3 InChI=1S/C32H43N5O5/c1-6-18(4)27-29(39)36-12-8-11-25(36)32(41)37(27)30(40)31(42-32,17(2)3)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-24(22)35(5)16-20/h7,9-10,15,17-18,20,22,24-25,27,33,41H,6,8,11-14,16H2,1-5H3,(H,34,38)/t18-,20-,22-,24-,25+,27+,31-,32+/m1/s1 CC[C@@H](C)[C@@H]1N2C(=O)[C@](NC(=O)[C@@H]3C[C@H]4[C@@H](CC5=CNC6=CC=CC4=C56)N(C)C3)(O[C@@]2(O)[C@@H]2CCCN2C1=O)C(C)C 36 2 SBFXHXZNBNFPHV-PXXBSISHSA-N 3858 C15H24N4O6S2 420.5 4149 -2.84 -2.13 148016-81-3 162.06 0 doripenem -penem " -INDIGO-08151712122D 27 29 0 0 0 0 0 0 0 0999 V2000 -10.9249 4.2768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1280 4.4904 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.9145 5.2873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5446 3.9070 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.7196 3.9070 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.9350 4.1619 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.6801 4.9466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4501 3.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6251 3.4945 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.2126 4.2090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5481 4.9627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9351 5.5147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2206 5.1022 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3921 4.2952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4669 5.4377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7995 4.9528 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0458 5.2884 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.9350 2.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7196 3.0820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.5446 3.0820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1280 2.4986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6801 2.0425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2321 1.4294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8731 1.8709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3313 4.8759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4583 6.0029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6333 6.0029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 1 0 0 0 4 2 1 6 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 1 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 10 9 1 6 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 13 15 1 6 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 8 18 2 0 0 0 0 18 19 1 0 0 0 0 5 19 1 1 0 0 0 19 20 1 0 0 0 0 4 20 1 0 0 0 0 20 21 2 0 0 0 0 18 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 17 25 1 0 0 0 0 26 17 2 0 0 0 0 17 27 2 0 0 0 0 M END " A carbapenem derivative antibacterial agent that is more stable to renal dehydropeptidase I than IMIPENEM, but does not need to be given with an enzyme inhibitor such as CILASTATIN. It is used in the treatment of infections such as HOSPITAL-ACQUIRED PNEUMONIA, and complicated intra-abdominal or urinary-tract infections, including PYELONEPHRITIS. f 0 11 4 0 0 2 6 NA 10 5 InChI=1S/C15H24N4O6S2/c1-6-11-10(7(2)20)14(21)19(11)12(15(22)23)13(6)26-9-3-8(17-5-9)4-18-27(16,24)25/h6-11,17-18,20H,3-5H2,1-2H3,(H,22,23)(H2,16,24,25)/t6-,7-,8+,9+,10-,11-/m1/s1 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(S[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)=C(N2C1=O)C(O)=O 17 AVAACINZEOAHHE-VFZPANTDSA-N OFM 4155 C105H198N32O26 2324.937 4425 1066-17-7 490.66 colistin 2 Cyclic polypeptide antibiotic from Bacillus colistinus. It is composed of Polymyxins E1 and E2 (or Colistins A, B, and C) which act as detergents on cell membranes. Colistin is less toxic than Polymyxin B, but otherwise similar; the methanesulfonate is used orally. f NA 2 3860 C25H32F3N3O4 495.543 4151 3.16 -4.65 160970-54-7 97.05 0 silodosin 27 " -INDIGO-08151712122D 35 37 0 0 1 0 0 0 0 0999 V2000 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3149 -3.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1354 -3.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4710 -3.0270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2780 -2.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8300 -3.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6370 -3.2971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1890 -3.9102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.0625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1283 -3.1895 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3033 -1.7605 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 9 14 1 0 0 0 0 6 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 4 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 2 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 24 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 M END " an alpha(1a)-adrenoceptor-selective antagonist; structure given in first source f 12 12 1 0 3 1 14 NA 7 3 InChI=1S/C25H32F3N3O4/c1-17(30-8-12-34-21-5-2-3-6-22(21)35-16-25(26,27)28)13-18-14-19-7-10-31(9-4-11-32)23(19)20(15-18)24(29)33/h2-3,5-6,14-15,17,30,32H,4,7-13,16H2,1H3,(H2,29,33)/t17-/m1/s1 C[C@H](CC1=CC2=C(N(CCCO)CC2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F 17 14 PNCPYILNMDWPEY-QGZVFWFLSA-N OFP 3861 C21H20Cl2O3 391.29 4152 7.31 -6.75 52645-53-1 35.53 1 permethrin 31 " -INDIGO-08151712122D 26 28 0 0 0 0 0 0 0 0999 V2000 6.7603 -0.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1283 -1.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4963 -0.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5408 -2.1263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2552 -2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2552 -3.3638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9697 -3.7763 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.5408 -3.7763 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.1263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.1263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.3638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -3.7763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.6013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -5.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -5.8388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -6.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -5.8388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -6.2513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.8388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.8388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.6013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -5.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 4 9 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 18 26 2 0 0 0 0 14 26 1 0 0 0 0 M END " A pyrethroid insecticide commonly used in the treatment of LICE INFESTATIONS and SCABIES. f 12 6 3 0 2 1 7 NA 3 0 InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3 CC1(C)C(C=C(Cl)Cl)C1C(=O)OCC1=CC=CC(OC2=CC=CC=C2)=C1 18 31 RLLPVAHGXHCWKJ-UHFFFAOYSA-N OFP 3862 C22H21Cl3N4O 463.79 4150 6.12 -5.36 168273-06-1 50.16 1 rimonabant -nabant " -INDIGO-08151712122D 30 33 0 0 0 0 0 0 0 0999 V2000 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -1.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -2.5070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -2.5070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -1.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7376 -1.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3507 -2.0195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9091 -0.6605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6937 -0.4056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3068 -0.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0915 -0.7027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2630 0.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6499 0.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8653 0.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6119 -3.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4324 -3.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9173 -3.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5817 -4.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0667 -5.1768 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7613 -4.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2763 -3.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4559 -4.0144 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1665 -1.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3381 -0.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1227 -0.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7358 -0.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5204 -0.7027 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5642 -1.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7796 -2.0195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 16 22 1 0 0 0 0 22 23 1 0 0 0 0 3 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 24 30 1 0 0 0 0 M END " A pyrazole and piperidine derivative that acts as a selective cannabinoid type-1 receptor (CB1 RECEPTOR) antagonist. It inhibits the proliferation and maturation of ADIPOCYTES, improves lipid and glucose metabolism, and regulates food intake and energy balance. It is used in the management of OBESITY. f 15 6 1 0 3 1 4 NA 5 1 InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30) CC1=C(N(N=C1C(=O)NN1CCCCC1)C1=CC=C(Cl)C=C1Cl)C1=CC=C(Cl)C=C1 23 JZCPYUJPEARBJL-UHFFFAOYSA-N 4015 H4NaO5P 137.991 4295 10049-21-5 sodium phosphate, monobasic, monohydrate 112 f NA 109 3863 C12H20O17Sb2 679.795 4020 -0.4 -1.36 16037-91-5 276.27 3 sodium stibogluconate " -INDIGO-08151712122D 33 34 0 0 0 0 0 0 0 0999 V2000 0.0000 -3.6337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.2222 0.0000 Sb 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.2222 0.0000 Sb 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.0472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 -3.6378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.3890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.8087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4330 -3.6357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.3931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1556 -3.2222 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4330 -1.9734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1536 -3.2222 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4330 -1.9775 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8701 -3.6337 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1556 -2.3890 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4330 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -3.6337 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1536 -2.3931 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4330 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5845 -3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8701 -4.4587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8701 -1.9775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1475 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7185 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5825 -3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -4.4587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -1.9796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1475 -0.7390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7185 -0.7390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2990 -3.6337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2969 -3.6337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1556 -4.0472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1536 -4.0472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 10 5 1 6 0 0 0 11 6 1 0 0 0 0 12 8 1 0 0 0 0 13 9 1 0 0 0 0 14 10 1 0 0 0 0 10 15 1 0 0 0 0 10 32 1 1 0 0 0 15 11 1 0 0 0 0 11 16 1 6 0 0 0 12 17 1 1 0 0 0 18 12 1 0 0 0 0 12 33 1 6 0 0 0 13 18 1 0 0 0 0 13 19 1 1 0 0 0 14 20 1 0 0 0 0 14 21 1 6 0 0 0 15 22 1 6 0 0 0 16 23 1 0 0 0 0 16 24 2 0 0 0 0 17 25 1 0 0 0 0 17 26 1 1 0 0 0 18 27 1 1 0 0 0 19 28 1 0 0 0 0 19 29 2 0 0 0 0 20 30 1 0 0 0 0 25 31 1 0 0 0 0 M END " Antimony complex where the metal may exist in either the pentavalent or trivalent states. The pentavalent gluconate is used in leishmaniasis. The trivalent gluconate is most frequently used in schistosomiasis. f 0 10 2 0 0 2 8 NA 17 8 InChI=1S/2C6H10O7.3O.2Sb/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;;;;;/h2*2-5,7-8,10H,1H2,(H,12,13);;;;;/q2*-2;;;;2*+2/t2*2-,3-,4+,5-;;;;;/m11...../s1 OC[C@@H](O)[C@H]1O[Sb](=O)(O[Sb]2(=O)O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O2)C(O)=O)O[C@H]([C@H]1O)C(O)=O 12 PFOYFBYIHCVQGB-XCCFGPONSA-N 4157 C151H226N40O45S3 3417.88 4427 -8.48999977111816 -4.71 21215-62-3 1359.6 3 calcitonin human " -INDIGO-08151712132D 240247 0 0 0 0 0 0 0 0999 V2000 60.5123 1.7624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 60.4086 0.9439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 62.5681 0.2498 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 63.0849 -0.9809 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 62.0682 -3.0086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 60.4431 -4.4659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 58.9218 -5.1047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 58.4723 -2.9687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 58.6798 -1.3318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 56.6052 -0.6531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 54.4270 -0.7928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 52.3524 -0.1141 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 50.1742 -0.2538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 48.0996 0.4249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 45.9214 0.2852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 43.8468 0.9639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41.6685 0.8241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39.5940 1.5029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4157 1.3631 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.3412 2.0418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.1629 1.9021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0884 2.5808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.9101 2.4411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.3596 0.3051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8214 1.0817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6511 1.3142 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.5495 0.7247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.3792 0.9572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.2776 0.3676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.1073 0.6002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0056 0.0106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8353 0.2432 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7337 -0.3464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9134 0.9039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 61.8262 0.7642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.2011 -0.6930 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 60.9618 -0.3736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.0655 0.4449 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 61.9121 1.5848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 63.7096 -0.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 63.3902 0.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 64.5127 -0.6308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 62.1719 -2.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 63.5785 -2.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 64.3460 -2.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 64.4674 -1.2652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 64.9919 -2.5944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 62.9326 -1.8708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 61.5150 -1.6911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 61.2038 -4.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 63.3821 -4.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.9645 -3.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.3075 -3.3280 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 62.8289 -2.6892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 62.7251 -3.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.8607 -4.6455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 59.5787 -5.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.9963 -5.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.8926 -6.6018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 60.3394 -5.2843 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 59.4750 -6.4222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 58.3686 -3.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.6079 -4.1065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 59.0255 -4.2862 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 58.1611 -5.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.2649 -4.6056 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 57.5655 -3.5984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 58.5760 -2.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.0974 -1.5115 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 59.3367 -1.8308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.2330 -2.6493 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 57.8154 -2.4696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 57.2622 -1.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.4696 0.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.1266 -0.0143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.0228 -0.8327 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 56.9164 1.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.5734 1.3032 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 57.1584 -1.9706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 55.1876 -0.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.3232 -1.6113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.7408 -1.7909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.8446 -0.9725 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 54.8765 -2.9288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.9802 -2.1103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.2914 0.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 53.0094 -0.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.7700 -0.2938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.9056 -1.4316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 50.9348 0.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.7274 -1.5713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 51.5918 -0.4335 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 52.1450 -1.7510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.4880 -1.2519 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 51.0386 0.8840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48.7566 -0.0742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.6209 1.0637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.9640 1.5627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.2033 1.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.5464 1.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.6501 2.5609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.9932 3.0599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48.4108 2.8802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.0677 2.3812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.5172 0.2452 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 48.6528 -0.8926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46.6820 0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.4746 -1.0324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47.3390 0.1055 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 47.8922 -1.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.2352 -0.7130 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 46.7857 1.4230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44.5038 0.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.3681 1.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.7112 2.1017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.8149 2.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.5756 3.2396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 44.1580 3.4192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 45.2644 0.7842 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 44.4474 -0.7004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42.4292 1.1435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.9824 -0.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.6394 -0.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.5356 -1.4915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44.4000 -0.3536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.0861 0.6445 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 42.5329 1.9620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.2509 1.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.1153 2.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.4584 2.6407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.6977 2.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.0408 2.8204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.1445 3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.9052 3.9582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.5621 3.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.0116 1.3232 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 40.1472 0.1853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.1764 1.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.7296 0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.9689 0.0456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.8652 -0.7728 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.3120 0.5447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.8333 1.1835 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 38.2801 2.5010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.9981 1.5428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3093 3.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2056 3.1797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.8625 2.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.7588 1.8622 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.7561 5.3156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.6524 4.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8944 0.7243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.9236 2.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4768 0.9040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7161 0.5846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6124 -0.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8517 -0.5533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1948 -0.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2985 0.7642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0592 1.0836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5805 1.7224 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 34.0273 3.0399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.7453 2.0818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6097 3.2196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9528 3.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1629 3.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6923 4.1582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.1914 4.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9704 4.5435 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.5060 2.4012 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 31.6416 1.2633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.6708 2.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8809 0.9439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3277 2.2614 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.5107 0.7768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2714 1.0962 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7745 3.5789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.4633 1.1236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0457 1.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3888 1.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6281 1.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9712 1.9819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0749 2.8004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8356 3.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3769 2.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8064 1.6226 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 30.2240 1.4430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.8902 0.2595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6365 -0.0920 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 28.7908 -0.9025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6092 -1.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9608 -0.2599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2125 -0.2110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.3975 0.9627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0064 2.2554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6840 2.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6153 3.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8690 3.8996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2930 4.0186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.0751 1.4332 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 26.4662 0.1405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2271 1.1952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7885 -0.3300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9735 0.8437 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 24.3646 -0.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0422 0.0215 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.1584 2.0174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1255 0.6057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7345 1.8984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8032 1.0762 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.1942 -0.2165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9552 0.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7703 -0.3355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.5166 -0.6871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7016 0.4866 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.3463 -0.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0926 -0.8061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8865 1.6603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8536 0.2486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5312 0.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9223 -0.5735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6833 0.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2447 -1.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4296 0.1296 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.8207 -1.1631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4983 -0.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6146 1.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5817 -0.1084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2593 0.3622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6504 -0.9305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4113 0.1242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2264 -1.0495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1577 -0.2274 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.3426 0.9463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7166 0.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9547 -0.0747 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4557 -0.7317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9262 -1.4093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7161 -1.1712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2816 1.3163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 35 3 1 0 0 0 0 40 4 1 0 0 0 0 43 5 1 0 0 0 0 50 6 1 0 0 0 0 57 7 1 0 0 0 0 62 8 1 0 0 0 0 68 9 1 0 0 0 0 73 10 1 0 0 0 0 80 11 1 0 0 0 0 87 12 1 0 0 0 0 90 13 1 0 0 0 0 96 14 1 0 0 0 0 107 15 1 0 0 0 0 113 16 1 0 0 0 0 121 17 1 0 0 0 0 128 18 1 0 0 0 0 138 19 1 0 0 0 0 145 20 1 0 0 0 0 153 21 1 0 0 0 0 163 22 1 0 0 0 0 172 23 1 0 0 0 0 178 24 1 0 0 0 0 188 25 1 0 0 0 0 194 26 1 0 0 0 0 202 27 1 0 0 0 0 208 28 1 0 0 0 0 212 29 1 0 0 0 0 219 30 1 0 0 0 0 222 31 1 0 0 0 0 228 32 1 0 0 0 0 231 33 1 0 0 0 0 235 34 1 0 0 0 0 36 69 1 0 0 0 0 38 2 1 6 0 0 0 38 37 1 0 0 0 0 37 36 1 0 0 0 0 38 35 1 0 0 0 0 35 39 2 0 0 0 0 3 41 1 0 0 0 0 41 40 1 0 0 0 0 40 42 2 0 0 0 0 48 4 1 1 0 0 0 48 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 2 0 0 0 0 48 43 1 0 0 0 0 43 49 2 0 0 0 0 54 55 1 0 0 0 0 55 51 1 0 0 0 0 55 52 1 0 0 0 0 52 53 1 0 0 0 0 53 5 1 1 0 0 0 53 50 1 0 0 0 0 50 56 2 0 0 0 0 60 6 1 1 0 0 0 60 58 1 0 0 0 0 58 59 1 0 0 0 0 60 57 1 0 0 0 0 57 61 2 0 0 0 0 65 66 1 0 0 0 0 66 63 1 1 0 0 0 66 64 1 0 0 0 0 64 7 1 1 0 0 0 64 62 1 0 0 0 0 62 67 2 0 0 0 0 71 8 1 6 0 0 0 71 70 1 0 0 0 0 70 69 1 0 0 0 0 71 68 1 0 0 0 0 68 72 2 0 0 0 0 77 78 1 0 0 0 0 78 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 9 1 6 0 0 0 76 73 1 0 0 0 0 73 79 2 0 0 0 0 84 85 1 0 0 0 0 85 81 1 0 0 0 0 85 82 1 0 0 0 0 82 83 1 0 0 0 0 83 10 1 1 0 0 0 83 80 1 0 0 0 0 80 86 2 0 0 0 0 11 88 1 0 0 0 0 88 87 1 0 0 0 0 87 89 2 0 0 0 0 93 94 1 0 0 0 0 94 91 1 1 0 0 0 94 92 1 0 0 0 0 92 12 1 1 0 0 0 92 90 1 0 0 0 0 90 95 2 0 0 0 0 105 13 1 6 0 0 0 105 97 1 0 0 0 0 97 98 1 0 0 0 0 98 99 2 0 0 0 0 99100 1 0 0 0 0 100101 2 0 0 0 0 101102 1 0 0 0 0 101103 1 0 0 0 0 103104 2 0 0 0 0 98104 1 0 0 0 0 105 96 1 0 0 0 0 96106 2 0 0 0 0 110111 1 0 0 0 0 111108 1 1 0 0 0 111109 1 0 0 0 0 109 14 1 1 0 0 0 109107 1 0 0 0 0 107112 2 0 0 0 0 119 15 1 6 0 0 0 119114 1 0 0 0 0 114115 1 0 0 0 0 115116 1 0 0 0 0 116117 1 0 0 0 0 116118 2 0 0 0 0 119113 1 0 0 0 0 113120 2 0 0 0 0 126 16 1 1 0 0 0 126122 1 0 0 0 0 122123 1 0 0 0 0 123124 1 0 0 0 0 123125 2 0 0 0 0 126121 1 0 0 0 0 121127 2 0 0 0 0 136 17 1 6 0 0 0 136129 1 0 0 0 0 129130 1 0 0 0 0 130131 2 0 0 0 0 131132 1 0 0 0 0 132133 2 0 0 0 0 133134 1 0 0 0 0 134135 2 0 0 0 0 130135 1 0 0 0 0 136128 1 0 0 0 0 128137 2 0 0 0 0 143 18 1 1 0 0 0 143139 1 0 0 0 0 139140 1 0 0 0 0 140141 1 0 0 0 0 140142 2 0 0 0 0 143138 1 0 0 0 0 138144 2 0 0 0 0 150151 1 0 0 0 0 151146 1 0 0 0 0 146147 1 0 0 0 0 147148 1 0 0 0 0 148149 1 0 0 0 0 149 19 1 6 0 0 0 149145 1 0 0 0 0 145152 2 0 0 0 0 161 20 1 1 0 0 0 161154 1 0 0 0 0 154155 1 0 0 0 0 155156 2 0 0 0 0 156157 1 0 0 0 0 157158 2 0 0 0 0 158159 1 0 0 0 0 159160 2 0 0 0 0 155160 1 0 0 0 0 161153 1 0 0 0 0 153162 2 0 0 0 0 170 21 1 6 0 0 0 170164 1 0 0 0 0 164165 1 0 0 0 0 165166 2 0 0 0 0 166167 1 0 0 0 0 167168 1 0 0 0 0 168169 2 0 0 0 0 165169 1 0 0 0 0 170163 1 0 0 0 0 163171 2 0 0 0 0 175176 1 0 0 0 0 176173 1 6 0 0 0 176174 1 0 0 0 0 174 22 1 1 0 0 0 174172 1 0 0 0 0 172177 2 0 0 0 0 186 23 1 6 0 0 0 186179 1 0 0 0 0 179180 1 0 0 0 0 180181 2 0 0 0 0 181182 1 0 0 0 0 182183 2 0 0 0 0 183184 1 0 0 0 0 184185 2 0 0 0 0 180185 1 0 0 0 0 186178 1 0 0 0 0 178187 2 0 0 0 0 193188 2 0 0 0 0 189188 1 1 0 0 0 189190 1 0 0 0 0 190191 1 0 0 0 0 191192 1 0 0 0 0 192 24 1 0 0 0 0 189 24 1 0 0 0 0 200 25 1 6 0 0 0 200195 1 0 0 0 0 195196 1 0 0 0 0 196197 1 0 0 0 0 197198 1 0 0 0 0 197199 2 0 0 0 0 200194 1 0 0 0 0 194201 2 0 0 0 0 205206 1 0 0 0 0 206203 1 6 0 0 0 206204 1 0 0 0 0 204 26 1 1 0 0 0 204202 1 0 0 0 0 202207 2 0 0 0 0 209210 1 0 0 0 0 210 27 1 6 0 0 0 210208 1 0 0 0 0 208211 2 0 0 0 0 216217 1 0 0 0 0 217213 1 0 0 0 0 213214 1 1 0 0 0 213215 1 0 0 0 0 215 28 1 1 0 0 0 215212 1 0 0 0 0 212218 2 0 0 0 0 29220 1 0 0 0 0 220219 1 0 0 0 0 219221 2 0 0 0 0 225226 1 0 0 0 0 226223 1 0 0 0 0 226224 1 0 0 0 0 224 30 1 1 0 0 0 224222 1 0 0 0 0 222227 2 0 0 0 0 31229 1 0 0 0 0 229228 1 0 0 0 0 228230 2 0 0 0 0 232233 1 0 0 0 0 233 32 1 1 0 0 0 233231 1 0 0 0 0 231234 2 0 0 0 0 240235 2 0 0 0 0 236235 1 1 0 0 0 236237 1 0 0 0 0 237238 1 0 0 0 0 238239 1 0 0 0 0 239 33 1 0 0 0 0 236 33 1 0 0 0 0 M END " f 27 87 37 0 0 37 91 NA 85 45 InChI=1S/C151H226N40O45S3/c1-17-75(8)118(144(229)163-67-114(205)183-117(74(6)7)143(228)162-64-112(203)165-77(10)150(235)190-50-29-38-106(190)124(158)209)185-125(210)76(9)166-145(230)120(79(12)194)186-131(216)92(45-47-109(155)200)170-142(227)107-39-30-51-191(107)151(236)103(58-85-35-25-20-26-36-85)180-148(233)122(81(14)196)188-139(224)99(59-87-63-159-71-164-87)176-133(218)96(55-83-31-21-18-22-32-83)174-128(213)90(37-27-28-49-152)168-136(221)101(61-111(157)202)177-134(219)97(56-84-33-23-19-24-34-84)175-137(222)102(62-116(207)208)178-129(214)91(44-46-108(154)199)171-147(232)121(80(13)195)187-138(223)98(57-86-40-42-88(198)43-41-86)179-146(231)119(78(11)193)184-115(206)66-161-127(212)94(53-72(2)3)172-130(215)93(48-52-237-16)169-141(226)105-70-239-238-69-89(153)126(211)160-65-113(204)167-100(60-110(156)201)135(220)173-95(54-73(4)5)132(217)181-104(68-192)140(225)189-123(82(15)197)149(234)182-105/h18-26,31-36,40-43,63,71-82,89-107,117-123,192-198H,17,27-30,37-39,44-62,64-70,152-153H2,1-16H3,(H2,154,199)(H2,155,200)(H2,156,201)(H2,157,202)(H2,158,209)(H,159,164)(H,160,211)(H,161,212)(H,162,228)(H,163,229)(H,165,203)(H,166,230)(H,167,204)(H,168,221)(H,169,226)(H,170,227)(H,171,232)(H,172,215)(H,173,220)(H,174,213)(H,175,222)(H,176,218)(H,177,219)(H,178,214)(H,179,231)(H,180,233)(H,181,217)(H,182,234)(H,183,205)(H,184,206)(H,185,210)(H,186,216)(H,187,223)(H,188,224)(H,189,225)(H,207,208)/t75-,76-,77-,78+,79+,80+,81+,82+,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,117-,118-,119-,120-,121-,122-,123-/m0/s1 CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@@H]1CSSC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(N)=O 109 LDVRMNJZLWXJPL-JKQNMTHDSA-N 3865 C45H57NO14 835.944 4153 4.59 -5.31 183133-96-2 202.45 3 cabazitaxel 1 -taxel " -INDIGO-08151712122D 68 73 0 0 1 0 0 0 0 0999 V2000 -0.2206 -0.3928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1142 -1.1468 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5791 -0.6364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4728 -0.8281 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9373 -0.2318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0897 -0.4866 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3009 -0.2447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6507 0.3773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1763 1.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3035 1.9820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3420 1.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0752 0.4692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9002 0.4746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3080 1.1918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8908 1.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0658 1.8981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0381 -0.5376 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5013 0.0889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7077 -1.0195 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3137 -1.6447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3539 -1.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4995 -2.2424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4856 -1.5544 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0687 -2.1380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 -2.4039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3064 -3.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6462 -1.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9262 -1.5882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8118 -2.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6583 -0.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 0.7539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9085 0.3828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4599 -0.6805 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5916 -1.4949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5424 0.1404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8727 0.6223 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5115 1.1444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5337 1.3744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6166 0.8704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1206 0.2833 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9690 1.2722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6047 2.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0255 2.8029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9694 2.6546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3184 -0.7690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1423 -0.8139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7309 -1.1499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2294 -1.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5202 -2.2566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0132 -2.1462 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8160 -1.3451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5481 -1.5028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2684 -2.9605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8648 -2.3904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0692 -3.2518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3654 -4.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8623 -4.7098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1797 -4.2541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6383 -4.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0715 -5.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3517 -4.5184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9624 -5.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6100 -3.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8366 -3.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2012 -3.7553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3391 -4.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1125 -4.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7479 -4.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 1 0 0 0 4 6 1 0 0 0 0 6 7 1 6 0 0 0 6 8 1 1 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 6 17 1 0 0 0 0 17 18 1 1 0 0 0 17 19 1 0 0 0 0 19 20 1 6 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 1 0 0 0 23 25 1 6 0 0 0 25 26 1 0 0 0 0 23 27 1 0 0 0 0 27 28 2 0 0 0 0 2 28 1 0 0 0 0 28 29 1 0 0 0 0 27 30 1 0 0 0 0 4 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 19 33 1 0 0 0 0 33 34 1 1 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 1 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 17 40 1 0 0 0 0 36 40 1 0 0 0 0 40 41 1 1 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 2 0 0 0 0 33 45 1 6 0 0 0 45 46 1 0 0 0 0 2 47 1 1 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 48 50 1 0 0 0 0 50 51 1 6 0 0 0 50 52 1 1 0 0 0 50 53 1 0 0 0 0 53 54 1 1 0 0 0 53 55 1 6 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 56 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 59 61 1 0 0 0 0 59 62 1 0 0 0 0 53 63 1 0 0 0 0 63 64 2 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 66 67 1 0 0 0 0 67 68 2 0 0 0 0 63 68 1 0 0 0 0 M END " a microtubule inhibitor, cabazitaxel binds to tubulin and promotes its assembly into microtubules while simultaneously inhibiting disassembly. This leads to the stabilization of microtubules, which results in the inhibition of mitotic and interphase cellular functions f 12 26 7 0 0 5 15 NA 15 3 InChI=1S/C45H57NO14/c1-24-28(57-39(51)33(48)32(26-17-13-11-14-18-26)46-40(52)60-41(3,4)5)22-45(53)37(58-38(50)27-19-15-12-16-20-27)35-43(8,36(49)34(55-10)31(24)42(45,6)7)29(54-9)21-30-44(35,23-56-30)59-25(2)47/h11-20,28-30,32-35,37,48,53H,21-23H2,1-10H3,(H,46,52)/t28-,29-,30+,32-,33+,34+,35-,37-,43+,44-,45+/m0/s1 CO[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C4=CC=CC=C4)C(C)=C([C@@H](OC)C(=O)[C@]12C)C3(C)C 41 1 BMQGVNUXMIRLCK-OAGWZNDDSA-N ONP 3869 C10H10N2O 174.203 4156 1.33 -2.27 89-25-8 32.67 0 edaravone 2 " -INDIGO-08151712122D 13 14 0 0 0 0 0 0 0 0999 V2000 -0.9723 1.2027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6397 0.7177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3848 -0.0668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5598 -0.0668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3049 0.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4244 0.9727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4797 0.9727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8697 -0.7343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4348 1.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0181 1.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8046 0.6028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0077 0.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6379 1.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 5 7 1 0 0 0 0 3 8 2 0 0 0 0 12 6 2 0 0 0 0 6 13 1 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 M END " Edaravone protects neurons from oxidative stress by scavenging free radicals that may cause cellular damage, and this mechanism is expected to be effective both in patients with acute cerebral infarction and in those with ALS f 6 2 2 0 0 2 1 NA 3 0 InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3 CC1=NN(C(=O)C1)C1=CC=CC=C1 12 1 QELUYTUMUWHWMC-UHFFFAOYSA-N OFP 3870 C36H41N3O6 611.739 4157 8 -6.59 100427-26-7 111.01 2 lercanidipine -nidipine " -INDIGO-08151712122D 45 48 0 0 0 0 0 0 0 0999 V2000 -4.9174 0.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6970 0.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8529 1.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2292 1.7031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4497 1.4331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2938 0.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7615 -0.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8260 1.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6324 1.4331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3206 -0.1872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1002 0.0828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1647 -0.9973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7883 -1.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4497 -2.3476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2292 -2.0775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3851 -1.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9819 -0.9973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8260 -1.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0465 -2.0775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8906 -2.8876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4228 -1.5374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5142 0.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3583 -0.4572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8906 0.8930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1110 0.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3811 -0.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8410 1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3315 0.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7078 0.8930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8637 1.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0717 0.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6954 1.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4749 0.8930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0986 1.4331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6308 0.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3458 2.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5017 1.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8781 1.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9426 2.2432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5663 2.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0072 -0.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4104 -0.1872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5663 -0.9973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9426 -1.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1631 -1.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 5 8 1 0 0 0 0 3 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 16 7 2 0 0 0 0 7 17 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 6 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 38 34 2 0 0 0 0 34 39 1 0 0 0 0 36 37 2 0 0 0 0 36 40 1 0 0 0 0 37 38 1 0 0 0 0 39 40 2 0 0 0 0 41 35 2 0 0 0 0 35 42 1 0 0 0 0 41 45 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 M CHG 2 19 1 21 -1 M END " t 18 12 6 0 0 2 14 NA 9 1 InChI=1S/C36H41N3O6/c1-24-31(34(40)44-6)33(28-18-13-19-29(22-28)39(42)43)32(25(2)37-24)35(41)45-36(3,4)23-38(5)21-20-30(26-14-9-7-10-15-26)27-16-11-8-12-17-27/h7-19,22,30,33,37H,20-21,23H2,1-6H3 COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1 29 ZDXUKAKRHYTAKV-UHFFFAOYSA-N 3872 C17H19N5O6S2 453.49 4159 -0.38 -4.07 135889-00-8 177.94 1 cefcapene cef- " -INDIGO-08151712122D 32 34 0 0 0 0 0 0 0 0999 V2000 13.5667 -10.2620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8539 -10.6745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1412 -10.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8539 -11.4974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1412 -9.4370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4263 -10.6745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6287 -10.4615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1773 -11.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6953 -11.7974 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.4263 -11.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3523 -11.1536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8539 -9.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8539 -8.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5750 -10.2849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.4000 -10.2849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.4000 -9.4599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5750 -9.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9906 -8.8641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4000 -11.1099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5750 -11.1099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1127 -9.0498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8255 -9.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1127 -10.6953 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 16.8255 -10.2849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1127 -8.2248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8255 -7.8146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4000 -7.8146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5932 -9.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3058 -9.4370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3058 -10.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0208 -10.6745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.5932 -10.6745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 2 0 0 0 0 8 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 15 19 1 1 0 0 0 16 21 1 0 0 0 0 21 22 2 0 0 0 0 15 23 1 0 0 0 0 23 24 1 0 0 0 0 22 24 1 0 0 0 0 21 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 14 20 1 1 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 22 28 1 0 0 0 0 14 1 1 6 0 0 0 M END " f 3 6 8 0 0 4 8 NA 11 4 InChI=1S/C17H19N5O6S2/c1-2-3-8(9-6-30-16(18)20-9)12(23)21-10-13(24)22-11(15(25)26)7(4-28-17(19)27)5-29-14(10)22/h3,6,10,14H,2,4-5H2,1H3,(H2,18,20)(H2,19,27)(H,21,23)(H,25,26)/b8-3-/t10-,14-/m1/s1 CC\C=C(/C(=O)N[C@H]1[C@H]2SCC(COC(N)=O)=C(N2C1=O)C(O)=O)C1=CSC(N)=N1 21 HJJRIJDTIPFROI-NVKITGPLSA-N 3873 C5H9NO4S 179.19 4160 -2.61 -0.92 638-23-3 100.62 0 carbocisteine -steine " -INDIGO-08151712122D 11 10 0 0 0 0 0 0 0 0999 V2000 -5.6866 0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9721 0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4011 0.7955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6866 -0.4420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2577 0.3830 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5432 0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8287 0.3830 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8287 -0.4420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1143 0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3998 0.3830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1143 1.6205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 1 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END " A compound formed when iodoacetic acid reacts with sulfhydryl groups in proteins. It has been used as an anti-infective nasal spray with mucolytic and expectorant action. f 0 3 2 0 0 2 5 NA 5 3 InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 N[C@@H](CSCC(O)=O)C(O)=O 2 GBFLZEXEOZUWRN-VKHMYHEASA-N 3879 C56H87NO16 1030.303 4161 7.46 -5.64 162635-04-3 241.96 3 temsirolimus 4 -rolimus " -INDIGO-08151712122D 87 90 0 0 0 0 0 0 0 0999 V2000 6.1425 -13.1339 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1425 -13.9589 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8569 -14.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5714 -13.9589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5714 -13.1339 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8569 -12.7214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4280 -12.7214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4280 -11.8964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7135 -11.4839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1425 -11.4839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7135 -13.1339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1425 -12.3089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7135 -10.6589 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9991 -10.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2846 -10.6589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2846 -11.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9991 -11.8964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7135 -9.8339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4280 -10.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1425 -10.6589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8569 -10.2464 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6402 -10.6589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4578 -10.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1722 -10.6589 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1425 -9.8339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8569 -9.4214 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1425 -9.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1425 -8.1839 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5550 -7.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1425 -6.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3175 -6.7549 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9050 -7.4694 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3175 -8.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8569 -8.5964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3175 -5.8354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6030 -6.3424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1905 -7.0569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1905 -7.8819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4760 -7.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4280 -14.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1425 -14.7839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2694 -8.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4797 -9.3077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2839 -12.7225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9964 -13.1339 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7069 -12.7237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4174 -13.1339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1259 -12.7248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9891 -13.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6011 -12.7603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4260 -13.1929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2594 -12.7260 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.2594 -11.9124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6719 -13.4404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0844 -12.7260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5549 -11.5056 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5549 -10.6405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8847 -10.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7597 -11.3733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5847 -11.3733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5952 -10.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3057 -10.2475 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5952 -11.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0142 -10.6566 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7182 -9.5330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8932 -9.5330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5714 -12.3112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7069 -11.9032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5839 -13.8483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4089 -13.8483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1444 -9.9881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6581 -11.2953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2330 -11.4521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9806 -12.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2316 -13.8483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5549 -12.1170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0180 -11.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6050 -5.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6050 -4.6036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8945 -5.8343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1840 -5.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8945 -6.5582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8945 -5.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4755 -5.8331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1840 -4.6036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4280 -9.4214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4810 -9.4217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 7 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 7 11 2 0 0 0 0 1 12 1 1 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 9 1 0 0 0 0 13 18 1 6 0 0 0 19 13 1 0 0 0 0 20 19 1 0 0 0 0 21 20 1 0 0 0 0 22 21 1 0 0 0 0 23 22 1 0 0 0 0 24 23 1 0 0 0 0 21 25 1 1 0 0 0 27 26 1 0 0 0 0 28 27 1 1 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 28 1 0 0 0 0 28 34 1 6 0 0 0 31 35 1 6 0 0 0 31 36 1 1 0 0 0 32 37 1 6 0 0 0 32 38 1 1 0 0 0 38 39 1 0 0 0 0 2 40 1 1 0 0 0 2 41 1 6 0 0 0 26 42 1 1 0 0 0 26 43 1 6 0 0 0 5 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 6 0 0 0 52 55 1 1 0 0 0 53 56 1 0 0 0 0 56 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 1 0 0 0 24 60 1 6 0 0 0 58 61 2 0 0 0 0 61 62 1 0 0 0 0 61 63 1 0 0 0 0 62 64 1 0 0 0 0 62 65 1 1 0 0 0 62 66 1 6 0 0 0 64 57 1 0 0 0 0 5 67 1 1 0 0 0 46 68 1 0 0 0 0 45 69 1 6 0 0 0 45 70 1 1 0 0 0 57 71 2 0 0 0 0 64 72 1 1 0 0 0 64 73 1 6 0 0 0 73 74 1 0 0 0 0 70 75 1 0 0 0 0 76 56 1 0 0 0 0 56 77 1 1 0 0 0 35 78 1 0 0 0 0 78 79 2 0 0 0 0 78 80 1 0 0 0 0 80 81 1 0 0 0 0 80 82 1 0 0 0 0 80 83 1 0 0 0 0 81 84 1 0 0 0 0 83 85 1 0 0 0 0 19 86 2 0 0 0 0 23 87 2 0 0 0 0 21 26 1 6 0 0 0 M END " Temsirolimus is an inhibitor of mTOR (mammalian target of rapamycin). Temsirolimus binds to an intracellular protein (FKBP-12), and the protein-drug complex inhibits the activity of mTOR that controls cell division. Inhibition of mTOR activity resulted in a G1 growth arrest in treated tumor cells. When mTOR was inhibited, its ability to phosphorylate p70S6k and S6 ribosomal protein, which are downstream of mTOR in the PI3 kinase/AKT pathway was blocked. In in vitro studies using renal cell carcinoma cell lines, temsirolimus inhibited the activity of mTOR and resulted in reduced levels of the hypoxia-inducible factors HIF-1 and HIF-2 alpha, and the vascular endothelial growth factor. f 0 42 14 0 0 6 11 NA 17 4 InChI=1S/C56H87NO16/c1-33-17-13-12-14-18-34(2)45(68-9)29-41-22-20-39(7)56(67,73-41)51(63)52(64)57-24-16-15-19-42(57)53(65)71-46(30-43(60)35(3)26-38(6)49(62)50(70-11)48(61)37(5)25-33)36(4)27-40-21-23-44(47(28-40)69-10)72-54(66)55(8,31-58)32-59/h12-14,17-18,26,33,35-37,39-42,44-47,49-50,58-59,62,67H,15-16,19-25,27-32H2,1-11H3/b14-12+,17-13+,34-18+,38-26+/t33-,35-,36-,37-,39-,40+,41+,42+,44-,45+,46+,47-,49-,50+,56-/m1/s1 CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)OC)CC[C@H]1OC(=O)C(C)(CO)CO 32 4 CBPNZQVSJQDFBE-FUXHJELOSA-N OFP 3880 C16H14F3N3O2S 369.36 4162 2.79 -3.17 138530-94-6 67.87 0 dexlansoprazole 6 -prazole " -INDIGO-08151712122D 25 27 0 0 0 0 0 0 0 0999 V2000 6.7007 -11.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2882 -11.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4632 -11.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0507 -11.9432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2257 -11.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8132 -12.6576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4007 -13.3721 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5277 -13.0701 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0987 -12.2451 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0507 -10.5142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4632 -9.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2882 -9.7998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7007 -10.5142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5257 -10.5142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9382 -9.7998 0.0000 S 0 0 1 0 0 0 0 0 0 0 0 0 7.5257 -9.0853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7632 -9.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2481 -10.4672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0327 -10.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0327 -9.3873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2481 -9.1323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7472 -8.9748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4617 -9.3873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4617 -10.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7472 -10.6248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 15 14 1 1 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 17 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 19 25 1 0 0 0 0 M END " Dexlansoprazole belongs to a class of antisecretory compounds, the substituted benzimidazoles, that suppress gastric acid secretion by specific inhibition of the (H+, K+)-ATPase at the secretory surface of the gastric parietal cell. Because this enzyme is regarded as the acid (proton) pump within the parietal cell, dexlansoprazole has been characterized as a gastric proton-pump inhibitor, in that it blocks the final step of acid production. f 12 4 0 0 3 0 6 NA 5 1 InChI=1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)/t25-/m1/s1 CC1=C(OCC(F)(F)F)C=CN=C1C[S@@](=O)C1=NC2=C(N1)C=CC=C2 17 5 MJIHNNLFOKEZEW-RUZDIDTESA-N OFP 3881 C5H6N2 94.117 4163 0.32 0.46 504-24-5 38.91 0 fampridine 9 " -INDIGO-08151712122D 7 7 0 0 0 0 0 0 0 0999 V2000 -0.4714 1.1197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1859 0.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1859 -0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4714 -0.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2430 -0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2430 0.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4714 -1.3554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 M END " One of the POTASSIUM CHANNEL BLOCKERS with secondary effect on calcium currents which is used mainly as a research tool and to characterize channel subtypes. f 5 0 0 0 0 0 0 NA 2 1 InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7) NC1=CC=NC=C1 6 9 NUKYPUAOHBNCPY-UHFFFAOYSA-N 3936 C2H3KO2 98.142 4217 127-08-2 potassium acetate 5 A potassium salt used to replenish ELECTROLYTES, for restoration of WATER-ELECTROLYTE BALANCE, as well as a urinary and systemic alkalizer, which can be administered orally or by intravenous infusion. Formerly, it was used in DIURETICS and EXPECTORANTS. f NA 5 4121 C17H16Cl2N2O5 399.22 4393 3.58 -4.66 3576-64-5 95.59 0 clefamide " -INDIGO-08151712122D 26 27 0 0 0 0 0 0 0 0999 V2000 1.0727 -1.4105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -1.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -2.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -2.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -2.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -2.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -3.0605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.6470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -3.8855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -2.6470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -3.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -2.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -3.8855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -3.0605 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -1.8220 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 23 26 1 0 0 0 0 M CHG 2 15 1 18 -1 M END " f 12 4 1 0 2 1 8 NA 7 1 InChI=1S/C17H16Cl2N2O5/c18-16(19)17(23)20(9-10-22)11-12-1-5-14(6-2-12)26-15-7-3-13(4-8-15)21(24)25/h1-8,16,22H,9-11H2 OCCN(CC1=CC=C(OC2=CC=C(C=C2)[N+]([O-])=O)C=C1)C(=O)C(Cl)Cl 15 ODCUSWJXZDHLKV-UHFFFAOYSA-N 3885 C19H33NO2 307.478 4167 5.06 -4.65 162359-55-9 66.48 1 fingolimod 4 -imod " -INDIGO-08151712122D 22 22 0 0 0 0 0 0 0 0999 V2000 -20.3202 2.4204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.6057 2.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.8912 2.4204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.1768 2.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.4623 2.4204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.7478 2.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.0334 2.4204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3189 2.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8900 2.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6044 2.4204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3189 1.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6044 0.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8900 1.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.0347 2.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1755 0.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4610 1.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7465 0.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0321 0.3579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3176 0.7704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1590 0.0560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.3340 1.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5090 1.4849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 10 8 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 1 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 21 22 1 0 0 0 0 M END " A sphingosine-derivative and IMMUNOSUPPRESSIVE AGENT that blocks the migration and homing of LYMPHOCYTES to the CENTRAL NERVOUS SYSTEM through its action on SPHINGOSINE 1-PHOSPHATE RECEPTORS. It is used in the treatment of MULTIPLE SCLEROSIS. f 6 13 0 0 0 0 12 NA 3 3 InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3 CCCCCCCCC1=CC=C(CCC(N)(CO)CO)C=C1 6 3 KKGQTZUTZRNORY-UHFFFAOYSA-N OFP 3937 C12H17NO4 239.271 4218 0.55 -2.31 6014-30-8 92.78 0 methyldopate " -INDIGO-08151712122D 17 17 0 0 0 0 0 0 0 0999 V2000 -1.4732 -0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1877 -0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1877 -1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4732 -1.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7587 -1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7587 -0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0443 -0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9022 -1.9152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9022 -0.2652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6702 -0.6777 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3847 -0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6702 -1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0991 -0.6777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3847 0.5598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8136 -0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5281 -0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3847 -1.0902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 10 17 1 1 0 0 0 M END " f 6 5 1 0 0 1 5 NA 5 3 InChI=1S/C12H17NO4/c1-3-17-11(16)12(2,13)7-8-4-5-9(14)10(15)6-8/h4-6,14-15H,3,7,13H2,1-2H3/t12-/m0/s1 CCOC(=O)[C@@](C)(N)CC1=CC(O)=C(O)C=C1 8 SVEBYYWCXTVYCR-LBPRGKRZSA-N OFM 3938 HNa2O4P 141.957 4219 7558-79-4 83.42 sodium phosphate 85 f NA 84 3882 C172H265N43O51 3751.262 4164 204656-20-2 1513.76 liraglutide 4 -glutide " -INDIGO-08151712122D 267272 0 0 0 0 0 0 0 0999 V2000 69.6452 3.1324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 68.9308 2.7199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 67.5018 1.8949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 65.3584 1.4824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 63.2150 1.8949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 61.0716 1.4824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 58.9282 1.8949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 56.7847 1.4824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 54.6413 1.8949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 52.4979 1.4824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 50.3545 1.8949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 48.2111 1.4824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 46.0677 1.8949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 43.9243 1.4824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41.7809 1.8949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39.6374 1.4824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4940 1.8949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.3506 1.4824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.2072 1.8949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0638 1.4824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.9204 1.8949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7770 1.4824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6336 1.8949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.4901 1.4824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.3467 1.8949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.2033 1.4824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.0599 1.8949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9165 1.4824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7731 1.8949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6297 1.4824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4862 1.8949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4862 0.2449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2007 -1.8176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.6336 -4.7051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6336 -5.5301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7770 -4.2926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 68.2163 1.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 69.6452 1.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 70.3597 1.8949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 70.4459 2.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 71.2529 2.8869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 71.6654 2.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 71.1134 1.5593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 68.9308 1.8949 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 68.2163 0.6574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 66.0729 1.8949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 66.7873 0.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 66.7873 1.4824 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 66.0729 2.7199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 63.9295 1.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 64.6439 2.7199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 63.9295 3.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 63.9295 3.9574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 64.6439 4.3699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 63.2150 4.3699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 64.6439 1.8949 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 63.9295 0.6574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 61.7860 1.8949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 62.5005 1.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.7860 2.7199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 59.6426 1.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.0716 3.1324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 60.3571 1.8949 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 59.6426 3.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.3571 2.7199 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 59.6426 0.6574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 57.4992 1.8949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.2137 0.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.4992 0.2449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.4992 -0.5801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.7847 -0.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.0703 -0.5801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.0703 0.2449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.7847 0.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.2137 1.4824 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 57.4992 2.7199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 55.3558 1.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.7847 3.1324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 56.0703 1.8949 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 55.3558 3.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.0703 2.7199 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 55.3558 0.6574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 53.2124 1.8949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.9269 0.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.2124 0.2449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 53.9269 1.4824 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 53.2124 2.7199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 51.0690 1.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.7834 2.7199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.4979 3.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.4979 3.9574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 53.3184 3.2186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 51.7834 1.8949 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 51.0690 0.6574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48.9256 1.8949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.3545 0.2449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.6400 1.4824 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 48.9256 0.2449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.6400 0.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.9256 2.7199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46.7822 1.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.4966 2.7199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.7822 3.1324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47.4966 1.8949 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 46.7822 0.6574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44.6387 1.8949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.3532 0.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.6387 0.2449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 45.3532 1.4824 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 44.6387 2.7199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42.4953 1.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.2098 2.7199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.4953 3.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.7809 2.7199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.0664 3.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.0664 3.9574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.3519 4.3699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41.7809 4.3699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.4953 3.9574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.2098 1.8949 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 42.4953 0.6574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.3519 1.8949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.6374 0.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.0664 0.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.0664 1.4824 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 40.3519 -0.5801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.3519 0.2449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.3519 2.7199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.2085 1.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.9230 2.7199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.2085 3.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.2085 3.9574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.4940 4.3699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.9230 4.3699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.9230 1.8949 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 38.2085 0.6574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.0651 1.8949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.7796 1.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0651 2.7199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.9217 1.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6361 2.7199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9217 3.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9217 3.9574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6361 4.3699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.2072 4.3699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.6361 1.8949 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 33.9217 0.6574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.7783 1.8949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4927 0.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4927 1.4824 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 31.7783 2.7199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.6348 1.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3493 2.7199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3493 1.8949 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.6348 0.6574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.4914 1.8949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7770 -1.8176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.4914 0.2449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2059 0.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2059 1.4824 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 27.4914 -0.5801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7770 -0.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4914 2.7199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.3480 1.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0625 2.7199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3480 3.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3480 3.9574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0625 4.3699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.6336 4.3699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.0625 1.8949 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.3480 0.6574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2046 1.8949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9191 0.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2046 0.2449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2046 -0.5801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4901 -0.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7757 -0.5801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7757 0.2449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4901 0.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9191 1.4824 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.2046 2.7199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.0612 1.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7757 2.7199 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.4901 3.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7757 1.8949 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.0612 3.9574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0612 3.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0612 0.6574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9178 1.8949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6323 0.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6323 1.4824 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.4027 2.5623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7744 1.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4888 2.7199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2033 3.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9570 2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5090 3.4099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.0965 4.1244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2895 3.9529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7375 4.5659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9925 5.3506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7994 5.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3515 4.9090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4888 1.8949 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.7744 0.6574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6310 1.8949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9165 0.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3454 0.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3454 1.4824 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.6310 -0.5801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6310 0.2449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6310 2.7199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4875 1.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9165 3.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2020 1.8949 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.4875 3.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2020 2.7199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4875 0.6574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3441 1.8949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0586 0.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3441 0.2449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3441 -0.5801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6297 -0.9926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6297 -1.8176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9152 -2.2301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3441 -2.2301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0586 1.4824 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3441 2.7199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2007 1.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9152 1.8949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2007 0.6574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7718 0.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0573 1.8949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3428 1.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6284 1.8949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9139 1.4824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1994 1.8949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4850 1.4824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1994 2.7199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7718 1.4824 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0573 0.2449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2007 -0.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4862 -0.5801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9152 -0.5801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.0625 -4.7051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0625 -2.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0625 -3.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3480 -3.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3480 -1.8176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.3480 -4.2926 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 26.0625 -5.5301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.9191 -5.9426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9191 -6.7676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2046 -7.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2046 -8.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4901 -8.4176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4901 -9.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7757 -9.6551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7757 -10.4801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0612 -10.8926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0612 -11.7176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3467 -12.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3467 -12.9551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6323 -13.3676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6323 -14.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9178 -14.6051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3480 -5.9426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 37 3 1 0 0 0 0 46 4 1 0 0 0 0 50 5 1 0 0 0 0 58 6 1 0 0 0 0 61 7 1 0 0 0 0 67 8 1 0 0 0 0 77 9 1 0 0 0 0 83 10 1 0 0 0 0 88 11 1 0 0 0 0 95 12 1 0 0 0 0 101 13 1 0 0 0 0 106 14 1 0 0 0 0 111 15 1 0 0 0 0 122 16 1 0 0 0 0 129 17 1 0 0 0 0 137 18 1 0 0 0 0 140 19 1 0 0 0 0 148 20 1 0 0 0 0 152 21 1 0 0 0 0 156 22 1 0 0 0 0 164 23 1 0 0 0 0 172 24 1 0 0 0 0 182 25 1 0 0 0 0 189 26 1 0 0 0 0 193 27 1 0 0 0 0 206 28 1 0 0 0 0 213 29 1 0 0 0 0 219 30 1 0 0 0 0 229 31 1 0 0 0 0 232 32 1 0 0 0 0 242 33 1 0 0 0 0 34 35 1 0 0 0 0 245 36 1 0 0 0 0 157246 1 0 0 0 0 44 2 1 1 0 0 0 44 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 39 43 1 0 0 0 0 44 37 1 0 0 0 0 37 45 2 0 0 0 0 47 48 1 0 0 0 0 48 3 1 1 0 0 0 48 46 1 0 0 0 0 46 49 2 0 0 0 0 56 4 1 6 0 0 0 56 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 2 0 0 0 0 56 50 1 0 0 0 0 50 57 2 0 0 0 0 5 59 1 0 0 0 0 59 58 1 0 0 0 0 58 60 2 0 0 0 0 64 65 1 0 0 0 0 65 62 1 1 0 0 0 65 63 1 0 0 0 0 63 6 1 6 0 0 0 63 61 1 0 0 0 0 61 66 2 0 0 0 0 75 7 1 1 0 0 0 75 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 2 0 0 0 0 70 71 1 0 0 0 0 71 72 2 0 0 0 0 72 73 1 0 0 0 0 73 74 2 0 0 0 0 69 74 1 0 0 0 0 75 67 1 0 0 0 0 67 76 2 0 0 0 0 80 81 1 0 0 0 0 81 78 1 1 0 0 0 81 79 1 0 0 0 0 79 8 1 6 0 0 0 79 77 1 0 0 0 0 77 82 2 0 0 0 0 86 9 1 1 0 0 0 86 84 1 0 0 0 0 84 85 1 0 0 0 0 86 83 1 0 0 0 0 83 87 2 0 0 0 0 93 10 1 6 0 0 0 93 89 1 0 0 0 0 89 90 1 0 0 0 0 90 91 1 0 0 0 0 90 92 2 0 0 0 0 93 88 1 0 0 0 0 88 94 2 0 0 0 0 98 99 1 0 0 0 0 99 96 1 0 0 0 0 99 97 1 0 0 0 0 97 11 1 1 0 0 0 97 95 1 0 0 0 0 95100 2 0 0 0 0 104 12 1 6 0 0 0 104102 1 0 0 0 0 102103 1 0 0 0 0 104101 1 0 0 0 0 101105 2 0 0 0 0 109 13 1 1 0 0 0 109107 1 0 0 0 0 107108 1 0 0 0 0 109106 1 0 0 0 0 106110 2 0 0 0 0 120 14 1 6 0 0 0 120112 1 0 0 0 0 112113 1 0 0 0 0 113114 2 0 0 0 0 114115 1 0 0 0 0 115116 2 0 0 0 0 116117 1 0 0 0 0 116118 1 0 0 0 0 118119 2 0 0 0 0 113119 1 0 0 0 0 120111 1 0 0 0 0 111121 2 0 0 0 0 126127 1 0 0 0 0 127123 1 0 0 0 0 127124 1 0 0 0 0 124125 1 0 0 0 0 125 15 1 1 0 0 0 125122 1 0 0 0 0 122128 2 0 0 0 0 135 16 1 6 0 0 0 135130 1 0 0 0 0 130131 1 0 0 0 0 131132 1 0 0 0 0 132133 1 0 0 0 0 132134 2 0 0 0 0 135129 1 0 0 0 0 129136 2 0 0 0 0 17138 1 0 0 0 0 138137 1 0 0 0 0 137139 2 0 0 0 0 146 18 1 6 0 0 0 146141 1 0 0 0 0 141142 1 0 0 0 0 142143 1 0 0 0 0 143144 1 0 0 0 0 143145 2 0 0 0 0 146140 1 0 0 0 0 140147 2 0 0 0 0 149150 1 0 0 0 0 150 19 1 1 0 0 0 150148 1 0 0 0 0 148151 2 0 0 0 0 153154 1 0 0 0 0 154 20 1 6 0 0 0 154152 1 0 0 0 0 152155 2 0 0 0 0 157162 1 0 0 0 0 162161 1 0 0 0 0 161158 1 0 0 0 0 158159 1 0 0 0 0 159160 1 0 0 0 0 160 21 1 1 0 0 0 160156 1 0 0 0 0 156163 2 0 0 0 0 170 22 1 6 0 0 0 170165 1 0 0 0 0 165166 1 0 0 0 0 166167 1 0 0 0 0 167168 1 0 0 0 0 167169 2 0 0 0 0 170164 1 0 0 0 0 164171 2 0 0 0 0 180 23 1 1 0 0 0 180173 1 0 0 0 0 173174 1 0 0 0 0 174175 2 0 0 0 0 175176 1 0 0 0 0 176177 2 0 0 0 0 177178 1 0 0 0 0 178179 2 0 0 0 0 174179 1 0 0 0 0 180172 1 0 0 0 0 172181 2 0 0 0 0 186187 1 0 0 0 0 187183 1 0 0 0 0 183184 1 6 0 0 0 183185 1 0 0 0 0 185 24 1 6 0 0 0 185182 1 0 0 0 0 182188 2 0 0 0 0 190191 1 0 0 0 0 191 25 1 1 0 0 0 191189 1 0 0 0 0 189192 2 0 0 0 0 204 26 1 6 0 0 0 204194 1 0 0 0 0 194195 1 0 0 0 0 195196 2 0 0 0 0 196197 1 0 0 0 0 197198 1 0 0 0 0 198199 2 0 0 0 0 195199 1 0 0 0 0 199200 1 0 0 0 0 200201 2 0 0 0 0 201202 1 0 0 0 0 202203 2 0 0 0 0 198203 1 0 0 0 0 204193 1 0 0 0 0 193205 2 0 0 0 0 210211 1 0 0 0 0 211207 1 0 0 0 0 211208 1 0 0 0 0 208209 1 0 0 0 0 209 27 1 1 0 0 0 209206 1 0 0 0 0 206212 2 0 0 0 0 216217 1 0 0 0 0 217214 1 0 0 0 0 217215 1 0 0 0 0 215 28 1 6 0 0 0 215213 1 0 0 0 0 213218 2 0 0 0 0 227 29 1 1 0 0 0 227220 1 0 0 0 0 220221 1 0 0 0 0 221222 1 0 0 0 0 222223 1 0 0 0 0 223224 1 0 0 0 0 224225 1 0 0 0 0 224226 2 0 0 0 0 227219 1 0 0 0 0 219228 2 0 0 0 0 30230 1 0 0 0 0 230229 1 0 0 0 0 229231 2 0 0 0 0 240 31 1 6 0 0 0 240233 1 0 0 0 0 233234 1 0 0 0 0 234235 1 0 0 0 0 235236 1 0 0 0 0 236237 1 0 0 0 0 237238 1 0 0 0 0 237239 2 0 0 0 0 240232 1 0 0 0 0 232241 2 0 0 0 0 32243 1 0 0 0 0 243242 1 0 0 0 0 242244 2 0 0 0 0 250 34 1 1 0 0 0 250248 1 0 0 0 0 248247 1 0 0 0 0 247246 1 0 0 0 0 246249 2 0 0 0 0 250245 1 0 0 0 0 245251 2 0 0 0 0 35252 1 0 0 0 0 252253 1 0 0 0 0 253254 1 0 0 0 0 254255 1 0 0 0 0 255256 1 0 0 0 0 256257 1 0 0 0 0 257258 1 0 0 0 0 258259 1 0 0 0 0 259260 1 0 0 0 0 260261 1 0 0 0 0 261262 1 0 0 0 0 262263 1 0 0 0 0 263264 1 0 0 0 0 264265 1 0 0 0 0 265266 1 0 0 0 0 267 35 2 0 0 0 0 M END " An analog of GLUCAGON-LIKE PEPTIDE 1 and agonist of the GLUCAGON-LIKE PEPTIDE 1 RECEPTOR that is used as a HYPOGLYCEMIC AGENT and supplemental therapy in the treatment of DIABETES MELLITUS by patients who do not respond to METFORMIN. f 29 102 41 0 0 41 130 NA 94 54 InChI=1S/C172H265N43O51/c1-18-20-21-22-23-24-25-26-27-28-29-30-37-53-129(224)195-116(170(265)266)59-64-128(223)180-68-41-40-50-111(153(248)199-115(62-67-135(232)233)154(249)204-120(73-100-44-33-31-34-45-100)159(254)214-140(93(11)19-2)167(262)192-97(15)146(241)201-122(76-103-79-183-108-49-39-38-48-106(103)108)157(252)203-118(72-90(5)6)158(253)212-138(91(7)8)165(260)200-110(52-43-70-182-172(177)178)149(244)184-81-130(225)193-109(51-42-69-181-171(175)176)148(243)187-84-137(236)237)196-144(239)95(13)189-143(238)94(12)191-152(247)114(58-63-127(174)222)194-131(226)82-185-151(246)113(61-66-134(230)231)198-155(250)117(71-89(3)4)202-156(251)119(75-102-54-56-105(221)57-55-102)205-162(257)124(85-216)208-164(259)126(87-218)209-166(261)139(92(9)10)213-161(256)123(78-136(234)235)206-163(258)125(86-217)210-169(264)142(99(17)220)215-160(255)121(74-101-46-35-32-36-47-101)207-168(263)141(98(16)219)211-132(227)83-186-150(245)112(60-65-133(228)229)197-145(240)96(14)190-147(242)107(173)77-104-80-179-88-188-104/h31-36,38-39,44-49,54-57,79-80,88-99,107,109-126,138-142,183,216-221H,18-30,37,40-43,50-53,58-78,81-87,173H2,1-17H3,(H2,174,222)(H,179,188)(H,180,223)(H,184,244)(H,185,246)(H,186,245)(H,187,243)(H,189,238)(H,190,242)(H,191,247)(H,192,262)(H,193,225)(H,194,226)(H,195,224)(H,196,239)(H,197,240)(H,198,250)(H,199,248)(H,200,260)(H,201,241)(H,202,251)(H,203,252)(H,204,249)(H,205,257)(H,206,258)(H,207,263)(H,208,259)(H,209,261)(H,210,264)(H,211,227)(H,212,253)(H,213,256)(H,214,254)(H,215,255)(H,228,229)(H,230,231)(H,232,233)(H,234,235)(H,236,237)(H,265,266)(H4,175,176,181)(H4,177,178,182)/t93-,94-,95-,96-,97-,98+,99+,107-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,138-,139-,140-,141-,142-/m0/s1 CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CC1=CNC=N1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(O)=O)C(O)=O 108 4 YSDQQAXHVYUZIW-QCIJIYAXSA-N 3883 C19H21N3O 307.397 4165 2.45 -2.97 147084-10-4 38.13 0 alcaftadine 3 -tadine " -INDIGO-08151712122D 23 26 0 0 0 0 0 0 0 0999 V2000 1.4207 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1352 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4207 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7083 -2.3890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1311 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7083 -3.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4135 -1.6172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1311 -3.2181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -3.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4176 -1.6172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -3.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -4.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -3.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7185 -4.8701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -4.8701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1352 -3.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7185 -5.6951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -5.6951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1352 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -6.1087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -6.9337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 M END " Alcaftadine is an H1 histamine receptor antagonist and inhibitor of the release of histamine from mast cells. Decreased chemotaxis and inhibition of eosinophil activation has also been demonstrated. f 9 7 3 0 0 1 1 NA 4 0 InChI=1S/C19H21N3O/c1-21-9-6-15(7-10-21)18-17-5-3-2-4-14(17)8-11-22-16(13-23)12-20-19(18)22/h2-5,12-13H,6-11H2,1H3 CN1CCC(CC1)=C1C2=NC=C(C=O)N2CCC2=C1C=CC=C2 21 3 MWTBKTRZPHJQLH-UHFFFAOYSA-N OFP 3884 C30H37NO4 475.629 4166 4.51 -5.14 126784-99-4 63.68 0 ulipristal 2 -pris- " -INDIGO-08151712122D 37 41 0 0 0 0 0 0 0 0999 V2000 1.7846 -2.3862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7846 -3.2110 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7846 -4.0419 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0724 -2.7935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4967 -2.7935 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0724 -4.4573 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2089 -4.0419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3602 -3.2110 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4967 -1.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2110 -2.3821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2089 -3.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3602 -4.0419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0724 -5.2882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3540 -2.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2110 -1.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -1.5574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3520 -4.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3602 -5.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3540 -1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0683 -3.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3520 -5.2882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0642 -4.0419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0683 -1.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -2.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0642 -5.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7784 -4.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7784 -5.2882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4967 -1.5615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4927 -5.6995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2110 -1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4967 -0.7367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0724 -3.6326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7846 -4.8666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9255 -2.7946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6399 -2.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9255 -3.6196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 34 1 6 0 0 0 8 4 1 0 0 0 0 5 9 1 1 0 0 0 5 10 1 6 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 33 1 1 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 1 0 0 0 9 15 1 0 0 0 0 9 16 2 0 0 0 0 12 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 21 1 0 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 21 25 2 0 0 0 0 22 26 1 0 0 0 0 23 27 2 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 10 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 M END " Ulipristal acetate is a selective progesterone receptor modulator with antagonistic and partial agonistic effects (a progesterone agonist/antagonist) at the progesterone receptor. It binds the human progesterone receptor and prevents progesterone from occupying its receptor. The likely primary mechanism of action of ulipristal acetate for emergency contraception is inhibition or delay of ovulation. f 6 17 7 0 0 3 5 NA 5 0 InChI=1S/C30H37NO4/c1-18(32)30(35-19(2)33)15-14-27-25-12-8-21-16-23(34)11-13-24(21)28(25)26(17-29(27,30)3)20-6-9-22(10-7-20)31(4)5/h6-7,9-10,16,25-27H,8,11-15,17H2,1-5H3/t25-,26+,27-,29-,30-/m0/s1 CN(C)C1=CC=C(C=C1)[C@H]1C[C@@]2(C)[C@@H](CC[C@]2(OC(C)=O)C(C)=O)[C@@H]2CCC3=CC(=O)CCC3=C12 30 2 OOLLAFOLCSJHRE-ZHAKMVSLSA-N OFP 3895 C16H27NO6 329.393 4177 3.31 -3.01 478296-72-9 101.93 0 gabapentin enacarbil 2 -gab- " -INDIGO-08151712122D 24 24 0 0 0 0 0 0 0 0999 V2000 -0.6187 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3332 -1.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3332 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6187 -3.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0957 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0957 -1.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3332 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0957 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8102 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5247 -1.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8102 -2.2687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0477 -1.4437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7622 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4766 -1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7622 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1911 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9056 -1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6200 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3345 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0490 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3345 -2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6200 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6077 -0.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7745 -0.4479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 16 14 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 18 22 2 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 M END " Gabapentin enacarbil is a prodrug of gabapentin and, accordingly, its therapeutic effects in restless legs syndrome and postherpetic neuralgia are attributable to gabapentin. In animal models of analgesia, gabapentin prevents allodynia (pain-related behavior in response to a normally innocuous stimulus) and hyperalgesia (exaggerated response to painful stimuli). t 0 13 3 0 0 3 9 NA 7 2 InChI=1S/C16H27NO6/c1-11(2)14(20)22-12(3)23-15(21)17-10-16(9-13(18)19)7-5-4-6-8-16/h11-12H,4-10H2,1-3H3,(H,17,21)(H,18,19) CC(C)C(=O)OC(C)OC(=O)NCC1(CC(O)=O)CCCCC1 10 1 TZDUHAJSIBHXDL-UHFFFAOYSA-N ONP 3886 C28H36N4O2S 492.68 4168 6.07 -4.8 367514-87-2 56.75 1 lurasidone 13 " -INDIGO-08151712122D 38 44 0 0 0 0 0 0 0 0999 V2000 -36.8510 5.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -36.4857 5.9038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -35.8454 6.3540 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -35.0499 5.8887 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -35.4019 5.1426 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -36.0755 5.6336 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -34.2315 5.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -34.0778 4.9739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -34.8011 4.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -34.9054 3.7588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -33.6661 6.3852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -33.3316 4.6218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -32.6537 5.0919 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -32.7219 5.9141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -32.0439 6.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -31.2978 6.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -31.2296 5.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -31.9076 4.7399 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -31.8394 3.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -32.5174 3.4476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -33.2635 3.7996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -32.4492 2.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -33.1272 2.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -33.8733 2.5073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -33.9414 3.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -34.5512 2.0372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -34.5694 1.2124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -35.3594 0.9748 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -35.8295 1.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -35.6489 3.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -35.3300 2.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -36.6479 1.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -36.9668 2.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -36.4673 3.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -36.0054 7.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -35.9286 4.5076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -34.7841 6.6697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -31.1615 4.3878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 6 1 1 6 0 0 0 3 2 1 1 0 0 0 3 4 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 5 1 0 0 0 0 9 10 2 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 13 12 1 6 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 1 0 0 0 19 20 1 0 0 0 0 21 20 1 0 0 0 0 20 22 1 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 30 34 2 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 31 29 2 0 0 0 0 3 35 1 0 0 0 0 35 6 1 0 0 0 0 5 36 1 6 0 0 0 4 37 1 6 0 0 0 18 38 1 6 0 0 0 M END " The mechanism of action of lurasidone in the treatment of schizophrenia and bipolar depression is unclear. However, its efficacy in schizophrenia and bipolar depression could be mediated through a combination of central dopamine D2 and serotonin Type 2 (5HT2A) receptor antagonism. f 7 19 2 0 0 2 5 NA 6 0 InChI=1S/C28H36N4O2S/c33-27-24-18-9-10-19(15-18)25(24)28(34)32(27)17-21-6-2-1-5-20(21)16-30-11-13-31(14-12-30)26-22-7-3-4-8-23(22)35-29-26/h3-4,7-8,18-21,24-25H,1-2,5-6,9-17H2/t18-,19+,20-,21-,24+,25-/m0/s1 O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(CC1)C1=NSC2=C1C=CC=C2 32 5 PQXKDMSYBGKCJA-CVTJIBDQSA-N OFP 3887 C22H21N8O8PS4 684.67 4169 -6.89 -4.48 402741-13-3 223.24 2 ceftaroline fosamil 2 cef- " -INDIGO-08151712122D 44 48 0 0 1 0 0 0 0 0999 V2000 0.9350 2.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1381 2.6517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0754 1.8548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8723 1.6412 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0858 0.8444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5025 0.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7160 -0.5359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2944 0.4745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8778 -0.1088 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7028 -0.1088 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4173 0.3037 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1317 -0.1088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1317 -0.9338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4173 -1.3463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7028 -0.9338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8778 -0.9338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2944 -1.5172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4173 -2.1713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7028 -2.5838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1317 -2.5838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8462 -1.3463 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5607 -0.9338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6469 -0.1134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4539 0.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8664 -0.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3143 -1.2694 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7894 0.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3045 1.4793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6401 2.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4606 2.3192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7961 3.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9455 1.6517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6099 0.8981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8827 0.6308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1784 -0.1394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0022 -0.0962 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2158 0.7007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9860 0.9963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6271 0.4772 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -5.2683 -0.0420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1463 1.1183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1079 -0.1640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5239 1.1500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7028 0.7162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 9 8 1 1 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 9 16 1 0 0 0 0 16 17 2 0 0 0 0 14 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 13 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 22 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 27 33 1 0 0 0 0 5 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 37 43 2 0 0 0 0 34 43 1 0 0 0 0 10 44 1 6 0 0 0 M CHG 2 20 -1 30 1 M END " Ceftaroline is a cephalosporin antibacterial drug with in vitro activity against Gram-positive and -negative bacteria. The bactericidal action of ceftaroline is mediated through binding to essential penicillin-binding proteins (PBPs). Ceftaroline is bactericidal against S. aureus due to its affinity for PBP2a and against Streptococcus pneumoniae due to its affinity for PBP2x. f 10 6 6 0 0 4 11 NA 16 4 InChI=1S/C22H21N8O8PS4/c1-3-38-26-13(16-25-21(43-28-16)27-39(35,36)37)17(31)24-14-18(32)30-15(20(33)34)12(9-40-19(14)30)42-22-23-11(8-41-22)10-4-6-29(2)7-5-10/h4-8,14,19H,3,9H2,1-2H3,(H4-,24,25,27,28,31,33,34,35,36,37)/b26-13-/t14-,19-/m1/s1 CCO\N=C(/C(=O)N[C@H]1[C@H]2SCC(SC3=NC(=CS3)C3=CC=[N+](C)C=C3)=C(N2C1=O)C([O-])=O)C1=NSC(NP(O)(O)=O)=N1 32 1 ZCCUWMICIWSJIX-NQJJCJBVSA-N OFP 3888 C215H357N71O67S 5040.71 4170 218949-48-5 2330.5 tesamorelin 2 -morelin Growth Hormone-Releasing Factor (GRF), also known as growth hormone-releasing hormone (GHRH), is a hypothalamic peptide that acts on the pituitary somatotroph cells to stimulate the synthesis and pulsatile release of endogenous growth hormone (GH), which is both anabolic and lipolytic. GH exerts its effects by interacting with specific receptors on a variety of target cells, including chondrocytes, osteoblasts, myocytes, hepatocytes, and adipocytes, resulting in a host of pharmacodynamic effects. Some, but not all these effects, are primarily mediated by IGF-1 produced in the liver and in peripheral tissues. In vitro, tesamorelin binds and stimulates human GRF receptors with similar potency as the endogenous GRF. f NA 2 3889 C40H59NO11 729.908 4171 0.14 -3.96 253128-41-5 146.39 2 eribulin 2 -bulin " -INDIGO-08151712122D 66 74 0 0 0 0 0 0 0 0999 V2000 -5.2896 -3.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7078 -3.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7078 -4.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2787 -3.6176 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9932 -4.8568 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2787 -4.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5642 -3.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7078 -6.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8455 -3.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7078 -6.9187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1330 -3.2052 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2787 -6.9187 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4185 -3.6176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1330 -2.3804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2960 -6.4043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5642 -7.3311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2787 -6.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2960 -3.2052 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4185 -1.9660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2960 -5.6816 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8455 -6.9187 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8455 -6.0940 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0106 -3.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2960 -2.3804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4185 -1.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4185 -6.0940 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0106 -6.0940 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4185 -6.9187 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1330 -5.6816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7251 -3.2052 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2515 -1.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0106 -6.9187 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7251 -5.6816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2960 -7.3311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4396 -3.6176 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7251 -2.3804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7251 -7.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4396 -6.0940 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4396 -4.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1542 -3.2052 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1542 -2.3804 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4396 -6.9187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1542 -5.6816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1542 -4.8568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8667 -3.6176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8667 -1.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8667 -4.4444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5792 -3.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8667 -1.1453 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5771 -0.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1542 -0.7349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2896 -1.1453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8455 -7.7415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2960 -4.8588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0599 -5.2998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4185 -7.7415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4185 -5.2712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0106 -5.2712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9932 -5.6795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0106 -7.7415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4396 -5.2712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2787 -2.7949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1330 -4.0279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4396 -2.7949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7251 -4.0279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2960 -4.0279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 62 1 1 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 59 1 6 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 11 9 1 0 0 0 0 12 10 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 63 1 6 0 0 0 12 15 1 1 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 18 13 1 0 0 0 0 19 14 1 0 0 0 0 21 16 1 0 0 0 0 22 17 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 18 66 1 6 0 0 0 19 24 1 0 0 0 0 19 25 1 1 0 0 0 20 15 1 0 0 0 0 26 20 1 0 0 0 0 20 27 1 0 0 0 0 20 54 1 1 0 0 0 21 22 1 0 0 0 0 28 21 1 0 0 0 0 21 53 1 6 0 0 0 22 29 1 0 0 0 0 22 55 1 6 0 0 0 30 23 1 0 0 0 0 24 31 2 0 0 0 0 28 26 1 0 0 0 0 26 29 1 0 0 0 0 26 57 1 6 0 0 0 27 32 1 0 0 0 0 27 33 1 0 0 0 0 27 58 1 6 0 0 0 28 34 1 0 0 0 0 28 56 1 6 0 0 0 30 35 1 0 0 0 0 30 36 1 0 0 0 0 30 65 1 1 0 0 0 32 34 1 0 0 0 0 32 37 1 0 0 0 0 32 60 1 1 0 0 0 38 33 1 0 0 0 0 35 39 1 0 0 0 0 35 40 1 0 0 0 0 35 64 1 6 0 0 0 41 36 1 0 0 0 0 37 42 1 0 0 0 0 38 42 1 0 0 0 0 38 43 1 0 0 0 0 38 61 1 6 0 0 0 39 44 1 0 0 0 0 40 41 1 0 0 0 0 40 45 1 6 0 0 0 41 46 1 6 0 0 0 43 44 1 0 0 0 0 44 47 2 0 0 0 0 45 48 1 0 0 0 0 49 46 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 6 0 0 0 50 52 1 0 0 0 0 M END " Eribulin inhibits the growth phase of microtubules without affecting the shortening phase and sequesters tubulin into nonproductive aggregates. Eribulin exerts its effects via a tubulin-based antimitotic mechanism leading to G2/M cell-cycle block, disruption of mitotic spindles, and, ultimately, apoptotic cell death after prolonged mitotic blockage. In addition, eribulin treatment of human breast cancer cells caused changes in morphology and gene expression as well as decreased migration and invasiveness in vitro. In mouse xenograft models of human breast cancer, eribulin treatment was associated with increased vascular perfusion and permeability in the tumor cores, resulting in reduced tumor hypoxia, and changes in the expression of genes in tumor specimens associated with a change in phenotype. f 0 35 5 0 0 1 4 NA 12 2 InChI=1S/C40H59NO11/c1-19-11-24-5-7-28-20(2)12-26(45-28)9-10-40-17-33-36(51-40)37-38(50-33)39(52-40)35-29(49-37)8-6-25(47-35)13-22(42)14-27-31(16-30(46-24)21(19)3)48-32(34(27)44-4)15-23(43)18-41/h19,23-39,43H,2-3,5-18,41H2,1,4H3/t19-,23+,24+,25-,26+,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+,37+,38-,39+,40+/m1/s1 CO[C@H]1[C@@H](C[C@H](O)CN)O[C@H]2C[C@H]3O[C@H](C[C@@H](C)C3=C)CC[C@@H]3O[C@H](CC3=C)CC[C@@]34C[C@H]5O[C@@H]6[C@@H](O[C@H]7CC[C@H](CC(=O)C[C@H]12)O[C@@H]7[C@@H]6O3)[C@H]5O4 44 2 UFNVPOGXISZXJD-JBQZKEIOSA-N ONP 3890 C27H45N5O5 519.687 4172 3.36 -4.35 394730-60-0 150.7 1 boceprevir -previr " -INDIGO-08151712122D 37 39 0 0 0 0 0 0 0 0999 V2000 -0.8288 -2.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2767 -3.0943 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6892 -3.8088 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4962 -3.6372 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5824 -2.8168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1358 -3.8088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9576 -3.7369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4844 -4.5565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1093 -4.1893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8939 -3.9343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9378 -4.9962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5509 -5.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3355 -5.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3793 -6.3552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5947 -6.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8596 -6.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4851 -6.9707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2202 -7.3453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5070 -4.4864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9486 -5.8454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7771 -6.6523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7332 -5.5904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2969 -2.4043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0114 -2.8168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2969 -1.5793 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0114 -1.1668 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7259 -1.5793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7259 -2.4043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4403 -1.1668 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1548 -1.5793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8693 -1.9918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7423 -2.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5673 -0.8648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5824 -1.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1699 -1.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9949 -0.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -0.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 3 2 1 1 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 4 9 1 1 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 17 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 5 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 25 34 1 1 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 M END " Boceprevir is an inhibitor of the HCV NS3/4A protease that is necessary for the proteolytic cleavage of the HCV encoded polyprotein into mature forms of the NS4A, NS4B, NS5A and NS5B proteins. Boceprevir covalently, yet reversibly, binds to the NS3 protease active site serine (S139) through an (alpha)-ketoamide functional group to inhibit viral replication in HCV-infected host cells. In a biochemical assay, boceprevir inhibited the activity of recombinant HCV genotype 1a and 1b NS3/4A protease enzymes, with Ki values of 14 nM for each subtype. f 0 22 5 0 0 5 10 NA 10 4 InChI=1S/C27H45N5O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-17(27(15,7)8)18(32)22(35)29-16(19(33)21(28)34)12-14-10-9-11-14/h14-18,20H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t15-,16?,17-,18-,20+/m0/s1 CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C 20 LHHCSNFAOIFYRV-DOVBMPENSA-N OFM 3891 C36H53N7O6 679.863 4173 5.39 -4.28 402957-28-2 179.56 3 telaprevir -previr " -INDIGO-08151712122D 51 55 0 0 0 0 0 0 0 0999 V2000 -13.8188 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4063 -0.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9938 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2793 1.0607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.5648 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5648 -0.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8503 1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8503 1.8857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1359 0.6482 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.1359 -0.1768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.4214 1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7069 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9925 1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4214 -0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7069 -0.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4214 -1.4143 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.7069 -1.8268 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.7069 -2.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8503 -1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1358 -1.8268 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.1358 -2.6518 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.5647 -2.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5647 -1.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9925 -1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2780 -1.8268 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.9925 -0.5893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5635 -1.4143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2780 -2.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8491 -1.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8491 -2.6518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5635 -3.0643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9925 -3.0643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2780 -3.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1346 -1.4143 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1346 -0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1346 1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8491 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8491 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4201 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4201 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4201 -1.8268 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7056 -1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9912 -1.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7056 -0.5893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2767 -1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9912 -2.6518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2767 -3.0643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5622 -2.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5622 -1.8268 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.1358 -1.0018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1358 -3.4768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 6 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 10 14 1 0 0 0 0 14 15 2 0 0 0 0 16 14 1 1 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 20 1 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 22 23 1 0 0 0 0 19 23 1 0 0 0 0 21 22 1 0 0 0 0 20 21 1 0 0 0 0 17 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 1 0 0 0 0 25 28 1 1 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 28 31 1 0 0 0 0 28 32 1 0 0 0 0 28 33 1 0 0 0 0 29 34 1 0 0 0 0 34 35 1 6 0 0 0 38 35 1 0 0 0 0 35 39 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 39 40 1 0 0 0 0 36 40 1 0 0 0 0 34 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 2 0 0 0 0 45 43 2 0 0 0 0 43 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 45 49 1 0 0 0 0 20 50 1 1 0 0 0 21 51 1 1 0 0 0 M END " Telaprevir is an inhibitor of the HCV NS3/4A serine protease, necessary for the proteolytic cleavage of the HCV encoded polyprotein into mature forms of the NS4A, NS4B, NS5A and NS5B proteins and essential for viral replication. In a biochemical assay, telaprevir inhibited the proteolytic activity of the recombinant HCV NS3 protease domain with an IC50 value of 10 nM. f 4 26 6 0 0 6 14 NA 13 4 InChI=1S/C36H53N7O6/c1-5-10-25(29(44)34(48)39-23-15-16-23)40-33(47)28-24-14-9-13-22(24)20-43(28)35(49)30(36(2,3)4)42-32(46)27(21-11-7-6-8-12-21)41-31(45)26-19-37-17-18-38-26/h17-19,21-25,27-28,30H,5-16,20H2,1-4H3,(H,39,48)(H,40,47)(H,41,45)(H,42,46)/t22-,24-,25-,27-,28-,30+/m0/s1 CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=CN=CC=N1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1 33 BBAWEDCPNXPBQM-GDEBMMAJSA-N OFM 3892 C22H18N6 366.428 4174 5.45 -4.5 500287-72-9 97.42 1 rilpivirine 6 -virine " -INDIGO-08151712122D 28 30 0 0 0 0 0 0 0 0999 V2000 -4.8027 0.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5171 0.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5171 -0.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8027 -0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0882 -0.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0882 0.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2316 -0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3737 0.7071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8027 1.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3737 -0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9461 -0.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6606 -0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3750 -1.3554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6593 0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9448 0.7072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6593 -0.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9448 -0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2303 -0.5304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2303 0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5159 0.7071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1986 0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9131 0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1986 -0.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9131 -0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6275 -0.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6275 0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3420 -0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0565 -1.3554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 7 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 3 0 0 0 0 8 14 1 0 0 0 0 15 14 2 0 0 0 0 14 16 1 0 0 0 0 15 19 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 22 21 2 0 0 0 0 21 23 1 0 0 0 0 22 26 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 3 0 0 0 0 M END " A diarylpyrimidine derivative and REVERSE TRANSCRIPTASE INHIBITOR with antiviral activity against HIV-1 that is used in the treatment of HIV INFECTIONS. It is also used in combination with other ANTI-HIV AGENTS, since ANTIVIRAL DRUG RESISTANCE emerges rapidly when it is used alone. f 16 2 2 2 0 0 5 NA 6 2 InChI=1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+ CC1=CC(\C=C\C#N)=CC(C)=C1NC1=NC(NC2=CC=C(C=C2)C#N)=NC=C1 21 6 YIBOMRUWOWDFLG-ONEGZZNKSA-N ONP 3893 C25H28N8O2 472.553 4175 2.19 -3.97 668270-12-0 113.48 0 linagliptin 17 -gliptin " -INDIGO-08151712122D 35 39 0 0 0 0 0 0 0 0999 V2000 -6.2759 0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9904 0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9904 -0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2759 -1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5614 -0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5614 0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8470 0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8470 -1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1325 -0.7366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1325 0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8470 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4180 0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7036 0.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9891 0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7036 -0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9891 -1.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2746 0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5044 0.3841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2746 -0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4346 -0.9490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0148 -0.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9891 1.3259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4180 -1.1491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9891 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2909 1.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5060 1.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3029 1.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0998 1.8215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8398 -0.2571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2522 0.4574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2523 -0.9716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0773 -0.9716 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4898 -0.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0772 0.4574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4898 -1.6861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 8 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 7 10 2 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 14 13 1 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 16 19 1 0 0 0 0 18 17 1 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 17 19 2 0 0 0 0 14 22 2 0 0 0 0 15 23 2 0 0 0 0 16 24 1 0 0 0 0 18 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 3 0 0 0 0 27 28 1 0 0 0 0 21 29 1 0 0 0 0 30 29 1 0 0 0 0 29 31 1 0 0 0 0 30 34 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 32 35 1 1 0 0 0 M END " Linagliptin is an inhibitor of DPP-4, an enzyme that degrades the incretin hormones glucagon-like peptide-1 (GLP-1) and glucose-dependent insulinotropic polypeptide (GIP). Thus, linagliptin increases the concentrations of active incretin hormones, stimulating the release of insulin in a glucose-dependent manner and decreasing the levels of glucagon in the circulation. Both incretin hormones are involved in the physiological regulation of glucose homeostasis. Incretin hormones are secreted at a low basal level throughout the day and levels rise immediately after meal intake. GLP-1 and GIP increase insulin biosynthesis and secretion from pancreatic beta cells in the presence of normal and elevated blood glucose levels. Furthermore, GLP-1 also reduces glucagon secretion from pancreatic alpha cells, resulting in a reduction in hepatic glucose output. f 11 10 2 2 0 2 5 NA 10 1 InChI=1S/C25H28N8O2/c1-4-5-13-32-21-22(29-24(32)31-12-8-9-17(26)14-31)30(3)25(35)33(23(21)34)15-20-27-16(2)18-10-6-7-11-19(18)28-20/h6-7,10-11,17H,8-9,12-15,26H2,1-3H3/t17-/m1/s1 CC#CCN1C(=NC2=C1C(=O)N(CC1=NC3=CC=CC=C3C(C)=N1)C(=O)N2C)N1CCC[C@@H](N)C1 28 10 LTXREWYXXSTFRX-QGZVFWFLSA-N OFP 3894 C26H33NO2 391.555 4176 6.11 -5.59 154229-18-2 39.19 1 abiraterone acetate 20 -terone " -INDIGO-08151712122D 33 37 0 0 0 0 0 0 0 0999 V2000 -4.4196 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1341 -0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1341 -1.4143 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4196 -1.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7052 -1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7052 -0.5893 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9907 -0.1768 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9907 -1.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2762 -1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2762 -0.5893 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2762 1.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9907 0.6483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5618 0.6483 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7916 0.9439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5618 -0.1768 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7217 -0.3891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2724 0.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5781 1.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1510 3.3346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9479 3.1211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1614 2.3242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2188 1.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4324 2.7513 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5618 1.4733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5618 -1.0018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2762 0.2357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9907 -1.0018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7052 0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9591 -1.4143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3476 -2.2112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3716 -0.6998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1966 -0.6998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9591 0.0146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 7 6 1 0 0 0 0 6 5 1 0 0 0 0 5 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 15 1 0 0 0 0 7 10 1 0 0 0 0 12 7 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 14 13 1 0 0 0 0 14 17 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 13 15 1 0 0 0 0 14 18 1 0 0 0 0 21 18 2 0 0 0 0 18 22 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 22 23 2 0 0 0 0 13 24 1 1 0 0 0 15 25 1 6 0 0 0 10 26 1 1 0 0 0 7 27 1 6 0 0 0 6 28 1 1 0 0 0 3 29 1 1 0 0 0 3 30 1 6 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 M END " Abiraterone acetate is converted in vivo to abiraterone, an androgen biosynthesis inhibitor, that inhibits 17 alpha-hydroxylase/C17,20-lyase (CYP17). This enzyme is expressed in testicular, adrenal, and prostatic tumor tissues and is required for androgen biosynthesis. CYP17 catalyzes two sequential reactions: 1) the conversion of pregnenolone and progesterone to their 17alpha-hydroxy derivatives by 17alpha-hydroxylase activity and 2) the subsequent formation of dehydroepiandrosterone (DHEA) and androstenedione, respectively, by C17,20 lyase activity. DHEA and androstenedione are androgens and are precursors of testosterone. Inhibition of CYP17 by abiraterone can also result in increased mineralocorticoid production by the adrenals. Androgen sensitive prostatic carcinoma responds to treatment that decreases androgen levels. Androgen deprivation therapies, such as treatment with GnRH agonists or orchiectomy, decrease androgen production in the testes but do not affect androgen production by the adrenals or in the tumor. Abiraterone acetate decreased serum testosterone and other androgens in patients in the placebo-controlled clinical trial. It is not necessary to monitor the effect of abiraterone acetate on serum testosterone levels. f 5 16 5 0 0 1 3 NA 3 0 InChI=1S/C26H33NO2/c1-17(28)29-20-10-12-25(2)19(15-20)6-7-21-23-9-8-22(18-5-4-14-27-16-18)26(23,3)13-11-24(21)25/h4-6,8,14,16,20-21,23-24H,7,9-13,15H2,1-3H3/t20-,21-,23-,24-,25-,26+/m0/s1 CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC=C4C4=CC=CN=C4)[C@@H]3CC=C2C1 27 16 UVIQSJCZCSLXRZ-UBUQANBQSA-N OFP 3900 C19H18ClN3O5S 435.88 4182 2.39 -4.64 366789-02-8 88.18 0 rivaroxaban 12 -xaban " -INDIGO-08151712122D 29 32 0 0 0 0 0 0 0 0999 V2000 -6.4909 1.1781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7063 0.9231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5348 0.1162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1479 -0.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9325 -0.1809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1040 0.6260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7501 -0.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9763 -1.2428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5786 -0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7940 -1.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1809 -0.6487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3524 0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1370 0.4133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3963 -0.9036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -1.6882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3163 -1.6882 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0614 -0.9036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7288 -0.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7288 0.4063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8314 -2.3557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0109 -2.2694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4740 -2.9369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2945 -2.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1384 -3.6905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8465 -3.4637 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6002 -3.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5139 -2.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7070 -2.1362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3146 -3.5407 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 13 7 2 0 0 0 0 9 7 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 18 14 1 0 0 0 0 15 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 16 20 1 1 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 28 23 2 0 0 0 0 25 23 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 26 29 1 0 0 0 0 M END " A morpholine and thiophene derivative that functions as a FACTOR XA INHIBITOR and is used in the treatment and prevention of DEEP-VEIN THROMBOSIS and PULMONARY EMBOLISM. It is also used for the prevention of STROKE and systemic embolization in patients with non-valvular ATRIAL FIBRILLATION, and for the prevention of atherothrombotic events in patients after an ACUTE CORONARY SYNDROME. f 10 6 3 0 1 3 5 NA 8 1 InChI=1S/C19H18ClN3O5S/c20-16-6-5-15(29-16)18(25)21-9-14-10-23(19(26)28-14)13-3-1-12(2-4-13)22-7-8-27-11-17(22)24/h1-6,14H,7-11H2,(H,21,25)/t14-/m0/s1 ClC1=CC=C(S1)C(=O)NC[C@H]1CN(C(=O)O1)C1=CC=C(C=C1)N1CCOCC1=O 25 6 KGFYHTZWPPHNLQ-AWEZNQCLSA-N ONP 3896 C22H24BrFN4O2 475.362 4178 5.69 -4.67 443913-73-3 59.51 1 vandetanib 4 -anib " -INDIGO-08151712122D 30 33 0 0 0 0 0 0 0 0999 V2000 -4.9500 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6645 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6645 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9500 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2355 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2355 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3789 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5211 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8066 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0921 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3777 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0921 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3777 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6632 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6632 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0513 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0513 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7657 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7657 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8066 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8066 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0513 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7657 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4802 2.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7657 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4802 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1947 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1947 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0513 2.8875 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9092 2.8875 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 12 10 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 11 15 2 0 0 0 0 16 15 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 16 19 2 0 0 0 0 12 20 1 0 0 0 0 20 21 1 0 0 0 0 16 22 1 0 0 0 0 22 23 1 0 0 0 0 25 23 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 24 28 2 0 0 0 0 25 29 1 0 0 0 0 28 30 1 0 0 0 0 M END " In vitro studies have shown that vandetanib inhibits the tyrosine kinase activity of the EGFR and VEGFR families, RET, BRK, TIE2, and members of the EPH receptor and Src kinase families. These receptor tyrosine kinases are involved in both normal cellular function and pathologic processes such as oncogenesis, metastasis, tumor angiogenesis, and maintenance of the tumor microenvironment. In addition, the N-desmethyl metabolite of the drug, representing 7 to 17.1% of vandetanib exposure, has similar inhibitory activity to the parent compound for VEGF receptors (KDR and Flt-1) and EGFR. In vitro, vandetanib inhibited epidermal growth factor (EGF)-stimulated receptor tyrosine kinase phosphorylation in tumor cells and endothelial cells and VEGF-stimulated tyrosine kinase phosphorylation in endothelial cells. In vivo, vandetanib administration reduced tumor cell-induced angiogenesis, tumor vessel permeability, and inhibited tumor growth and metastasis in mouse models of cancer. f 14 8 0 0 2 0 6 NA 6 1 InChI=1S/C22H24BrFN4O2/c1-28-7-5-14(6-8-28)12-30-21-11-19-16(10-20(21)29-2)22(26-13-25-19)27-18-4-3-15(23)9-17(18)24/h3-4,9-11,13-14H,5-8,12H2,1-2H3,(H,25,26,27) COC1=C(OCC2CCN(C)CC2)C=C2N=CN=C(NC3=C(F)C=C(Br)C=C3)C2=C1 21 2 UHTHHESEBZOYNR-UHFFFAOYSA-N ONP 3897 C18H31GdN4O9 604.72 4179 770691-21-9 181.08 gadobutrol 1 gado- Gadobutrol is indicated for use with magnetic resonance imaging (MRI) in adult and pediatric patients (including term neonates) to detect and visualize areas with disrupted blood brain barrier and/or abnormal vascularity of the central nervous system. t NA 1 3898 C52H74Cl2O18 1058.05 4180 7.19 -4.93 873857-62-6 266.66 4 fidaxomicin 2 -micin " -INDIGO-08151712122D 75 78 0 0 0 0 0 0 0 0999 V2000 4.6912 -12.1943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3991 -11.7687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9772 -11.7810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6912 -13.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3991 -10.9442 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9772 -13.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4032 -13.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6830 -10.5330 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1111 -10.5330 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2632 -13.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9772 -14.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1172 -13.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4052 -14.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9690 -10.9442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6830 -9.7085 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8251 -10.9442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1111 -9.7085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5430 -13.4176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2632 -14.6657 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6912 -14.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1172 -14.6677 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9690 -9.2952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3991 -9.2952 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6912 -15.4922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2550 -9.7085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3991 -8.4707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6830 -8.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6830 -7.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7694 -6.6090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5967 -6.6090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4834 -7.0202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7694 -4.7035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5124 -7.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6830 -4.0754 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4280 -6.6090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6830 -3.2509 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5967 -4.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3437 -7.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9690 -2.8397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3991 -2.8397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5124 -4.0754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7406 -6.6090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4280 -4.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7406 -7.4682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8249 -7.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 -5.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3437 -4.0754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3813 -6.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7965 -5.8671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7406 -4.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9092 -4.7035 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7406 -5.3627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8249 -4.0754 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6253 -4.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8249 -3.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3393 -4.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5389 -2.7967 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2530 -3.2100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5389 -1.9722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2530 -4.0345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9690 -2.7967 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2530 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6830 -3.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9690 -1.9722 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6830 -1.5610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3970 -1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1111 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3970 -2.7967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8251 -1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1111 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3991 -3.6642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5389 -3.6212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7406 -5.8131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6696 -0.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8364 -0.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 2 1 1 0 0 0 8 5 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 6 0 0 0 15 8 1 0 0 0 0 9 16 1 6 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 2 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 15 22 1 6 0 0 0 23 15 1 0 0 0 0 23 17 1 0 0 0 0 20 24 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 6 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 30 33 1 0 0 0 0 34 32 1 1 0 0 0 33 35 2 0 0 0 0 36 34 1 0 0 0 0 34 37 1 0 0 0 0 34 71 1 6 0 0 0 35 38 1 0 0 0 0 36 39 1 0 0 0 0 36 40 1 1 0 0 0 37 41 1 0 0 0 0 42 38 1 0 0 0 0 41 43 2 0 0 0 0 42 44 1 1 0 0 0 42 45 1 0 0 0 0 42 73 1 1 0 0 0 43 46 1 0 0 0 0 43 47 1 0 0 0 0 45 48 1 0 0 0 0 45 49 2 0 0 0 0 47 50 2 0 0 0 0 51 49 1 0 0 0 0 50 52 1 0 0 0 0 53 50 1 0 0 0 0 53 51 1 0 0 0 0 51 54 1 6 0 0 0 53 55 1 1 0 0 0 54 56 1 0 0 0 0 57 55 1 1 0 0 0 58 57 1 0 0 0 0 57 59 1 0 0 0 0 57 72 1 6 0 0 0 58 60 1 1 0 0 0 61 58 1 0 0 0 0 59 62 1 0 0 0 0 61 63 1 1 0 0 0 64 61 1 0 0 0 0 64 62 1 0 0 0 0 64 65 1 6 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 66 68 2 0 0 0 0 67 69 1 0 0 0 0 67 70 1 0 0 0 0 62 74 1 0 0 0 0 62 75 1 0 0 0 0 M END " Fidaxomicin is a fermentation product obtained from the Actinomycete Dactylosporangium aurantiacum. In vitro, fidaxomicin is active primarily against species of clostridia, including Clostridium difficile by inhibiting RNA synthesis by RNA polymerases. f 6 33 13 0 2 3 15 NA 18 7 InChI=1S/C52H74Cl2O18/c1-13-30-22-26(6)33(56)18-16-15-17-31(23-66-51-45(65-12)42(61)44(29(9)67-51)69-49(64)35-32(14-2)36(53)39(58)37(54)38(35)57)48(63)68-34(28(8)55)20-19-25(5)21-27(7)43(30)70-50-41(60)40(59)46(52(10,11)72-50)71-47(62)24(3)4/h15-17,19,21-22,24,28-30,33-34,40-46,50-51,55-61H,13-14,18,20,23H2,1-12H3/b16-15+,25-19+,26-22+,27-21+,31-17+/t28-,29-,30+,33+,34+,40-,41+,42+,43+,44-,45+,46+,50-,51-/m1/s1 CC[C@H]1\C=C(C)\[C@@H](O)C\C=C\C=C(CO[C@@H]2O[C@H](C)[C@@H](OC(=O)C3=C(CC)C(Cl)=C(O)C(Cl)=C3O)[C@H](O)[C@@H]2OC)\C(=O)O[C@@H](C\C=C(/C)\C=C(C)\[C@@H]1O[C@@H]1OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]1O)[C@@H](C)O 29 1 ZVGNESXIJDCBKN-UUEYKCAUSA-N ONP 3899 C16H18FN3O2 303.337 4181 2 -3.99 150812-12-7 76.38 0 retigabine -gab- " -INDIGO-08151712122D 22 23 0 0 0 0 0 0 0 0999 V2000 -3.7661 -0.5605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0517 -0.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3372 -0.5605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3372 -1.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0517 -1.7980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7661 -1.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6227 -0.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9083 -0.5605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1938 -0.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2352 -0.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2352 0.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5207 1.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1938 0.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5207 -0.5605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5207 1.9145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9496 1.0895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6641 0.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6641 -0.1480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3786 1.0895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0930 0.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8075 1.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4806 -1.7980 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 13 9 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 6 22 1 0 0 0 0 M END " It is a first-in-class anticonvulsant that works by activating KCNQ2/3 channels. In vitro studies indicate that ezogabine enhances transmembrane potassium currents mediated by the KCNQ (Kv7.2 to 7.5) family of ion channels. By activating KCNQ channels, ezogabine is thought to stabilize the resting membrane potential and reduce brain excitability. f 12 3 1 0 1 1 6 NA 5 3 InChI=1S/C16H18FN3O2/c1-2-22-16(21)20-15-8-7-13(9-14(15)18)19-10-11-3-5-12(17)6-4-11/h3-9,19H,2,10,18H2,1H3,(H,20,21) CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1 15 PCOBBVZJEWWZFR-UHFFFAOYSA-N OFM 3901 C24H28N2O3 392.499 4183 2.97 -4.69 312753-06-3 81.59 0 indacaterol 2 -terol " -INDIGO-08151712122D 29 32 0 0 0 0 0 0 0 0999 V2000 -9.8128 -0.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9878 -0.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5753 -1.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9878 -1.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8128 -1.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2253 -1.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0503 -1.1510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.2253 -2.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0503 -2.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4628 -1.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2878 -1.8654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2253 0.2780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5753 -2.5799 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.9878 -3.2944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7503 -2.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3378 -3.2944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0279 -3.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5128 -3.2944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0279 -2.6269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2432 -2.8819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2432 -3.7069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5288 -4.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8143 -3.7069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8143 -2.8819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5288 -2.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0998 -4.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3854 -3.7069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0998 -2.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0998 -1.6444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 7 6 1 0 0 0 0 6 5 2 0 0 0 0 5 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 1 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 1 6 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 18 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 22 21 2 0 0 0 0 20 21 1 0 0 0 0 25 20 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 24 28 1 0 0 0 0 28 29 1 0 0 0 0 M END " Indacaterol is a long-acting beta2-adrenergic agonist. The pharmacological effects of beta2-adrenoceptor agonist drugs, including indacaterol, are at least in part attributable to stimulation of intracellular adenyl cyclase, the enzyme that catalyzes the conversion of adenosine triphosphate (ATP) to cyclic-3’, 5’-adenosine monophosphate (cyclic monophosphate). Increased cyclic AMP levels cause relaxation of bronchial smooth muscle. f 12 9 3 0 0 1 6 NA 5 4 InChI=1S/C24H28N2O3/c1-3-14-9-16-11-18(12-17(16)10-15(14)4-2)25-13-22(28)19-5-7-21(27)24-20(19)6-8-23(29)26-24/h5-10,18,22,25,27-28H,3-4,11-13H2,1-2H3,(H,26,29)/t22-/m0/s1 CCC1=C(CC)C=C2CC(CC2=C1)NC[C@H](O)C1=CC=C(O)C2=C1C=CC(=O)N2 22 2 QZZUEBNBZAPZLX-QFIPXVFZSA-N OFM 3902 C23H28F2N6O4S 522.57 4184 3.35 -3.92 274693-27-5 138.44 1 ticagrelor 4 -grel- " -INDIGO-08151712122D 36 40 0 0 0 0 0 0 0 0999 V2000 -5.0146 0.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3001 -0.0869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3001 -0.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0146 -1.3244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7291 -0.0869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5137 0.1680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7291 -0.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5137 -1.1668 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9986 -0.4994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5857 -1.3244 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5857 -2.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8712 -2.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8712 -3.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0146 1.1506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3001 1.5631 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8876 2.2776 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4751 1.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8876 3.1026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1732 3.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1732 4.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8876 4.7526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6021 4.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6021 3.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8876 5.5776 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.3166 4.7526 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.7686 -1.9515 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.5532 -2.2064 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2837 -2.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7686 -3.2863 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.5532 -3.0314 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.2207 -1.7215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2207 -3.5163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5137 -4.0710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7067 -4.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4518 -5.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6448 -5.1986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 7 2 0 0 0 0 1 5 2 0 0 0 0 6 5 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 6 9 2 0 0 0 0 5 7 1 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 1 14 1 0 0 0 0 15 14 1 1 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 15 1 0 0 0 0 16 18 1 6 0 0 0 23 18 2 0 0 0 0 19 18 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 26 8 1 6 0 0 0 27 26 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 27 30 1 0 0 0 0 27 31 1 1 0 0 0 30 32 1 1 0 0 0 29 33 1 6 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 M END " a cyclopentyltriazolopyrimidine, inhibitor of platelet activation and aggregation mediated by the P2Y12 ADP-receptor indicated to reduce the rate of cardiovascular death, myocardial infarction, and stroke in patients with acute coronary syndrome or a history of myocardial infarction f 10 13 0 0 2 0 10 NA 10 4 InChI=1S/C23H28F2N6O4S/c1-2-7-36-23-27-21(26-15-9-12(15)11-3-4-13(24)14(25)8-11)18-22(28-23)31(30-29-18)16-10-17(35-6-5-32)20(34)19(16)33/h3-4,8,12,15-17,19-20,32-34H,2,5-7,9-10H2,1H3,(H,26,27,28)/t12-,15+,16+,17-,19-,20+/m0/s1 CCCSC1=NC(N[C@@H]2C[C@H]2C2=CC(F)=C(F)C=C2)=C2N=NN([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)C2=N1 23 3 OEKWJQXRCDYSHL-FNOIDJSQSA-N OFP 3968 C10H8N2O2S2Zn 317.69 4248 13463-41-7 pyrithione zinc 659 dimer of two pyrithione molecules bound by zinc; ingredient of commercial anti-dandruff shampoos; Do not confuse zinc pyrithione with Raman spectrum probe dye known as zincon; antifungal and antibacterial f NA 659 3903 C23H18ClF2N3O3S 489.92 4185 4.57 -6.13 918504-65-1 91.92 0 vemurafenib 1 -rafenib " -INDIGO-08151712122D 33 36 0 0 0 0 0 0 0 0999 V2000 0.3582 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -3.2120 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -0.7370 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -1.9735 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6470 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3420 -1.2590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5170 -1.2590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6470 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3595 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3595 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3595 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0739 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0739 -3.6235 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 9 11 1 0 0 0 0 9 16 2 0 0 0 0 10 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 22 26 2 0 0 0 0 22 27 2 0 0 0 0 23 28 1 0 0 0 0 24 29 2 0 0 0 0 25 30 1 0 0 0 0 28 31 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 M END " Vemurafenib is a low molecular weight, orally available inhibitor of some mutated forms of BRAF serine- threonine kinase, including BRAF V600E. Vemurafenib also inhibits other kinases in vitro such as CRAF, ARAF, wild-type BRAF, SRMS, ACK1, MAP4K5, and FGR at similar concentrations. Some mutations in the BRAF gene including V600E result in constitutively activated BRAF proteins, which can cause cell proliferation in the absence of growth factors that would normally be required for proliferation. Vemurafenib has anti-tumor effects in cellular and animal models of melanomas with mutated BRAF V600E. f 19 3 1 0 3 1 6 NA 6 2 InChI=1S/C23H18ClF2N3O3S/c1-2-9-33(31,32)29-19-8-7-18(25)20(21(19)26)22(30)17-12-28-23-16(17)10-14(11-27-23)13-3-5-15(24)6-4-13/h3-8,10-12,29H,2,9H2,1H3,(H,27,28) CCCS(=O)(=O)NC1=CC=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C1F 26 1 GPXBXXGIAQBQNI-UHFFFAOYSA-N ONP 3946 C19H14Cl2N2O3S 421.29 4227 2.74 -5.39 879085-55-9 76.13 0 vismodegib 1 -degib " -INDIGO-08151712122D 27 29 0 0 0 0 0 0 0 0999 V2000 -2.8578 -4.3378 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -3.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -3.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.3378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -3.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -3.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -3.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.8629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2887 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -3.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2887 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -3.9264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -3.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -3.9264 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -1.4514 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2866 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9857 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1607 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 24 27 2 0 0 0 0 M END " inhibits the hedgehog pathway and ABC transporters; has antineoplastic activity f 17 1 1 0 2 1 4 NA 5 1 InChI=1S/C19H14Cl2N2O3S/c1-27(25,26)13-6-7-14(17(21)11-13)19(24)23-12-5-8-16(20)15(10-12)18-4-2-3-9-22-18/h2-11H,1H3,(H,23,24) CS(=O)(=O)C1=CC(Cl)=C(C=C1)C(=O)NC1=CC=C(Cl)C(=C1)C1=CC=CC=N1 22 1 BPQMGSKTAYIVFO-UHFFFAOYSA-N ONP 3967 C58H118N16O32 1551.662 4247 1405-10-3 neomycin 715 -mycin Aminoglycoside antibiotic complex produced by Streptomyces fradiae. It is composed of neomycins A, B, and C, and acts by inhibiting translation during protein synthesis. f NA 636 3947 C24H28N2O3 392.499 4228 3.82 -5.29 873054-44-5 78.43 0 ivacaftor 11 -caftor " -INDIGO-08151712122D 29 31 0 0 0 0 0 0 0 0999 V2000 1.4260 -1.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.3155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1400 -1.3155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4260 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4260 -3.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7099 -3.6377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1380 -3.6377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -3.2264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7099 -4.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1380 -4.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -2.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4260 -4.8754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8520 -4.8754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7099 -1.9887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7181 -1.9887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4260 -5.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5661 -4.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8520 -5.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5661 -5.2867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4301 -2.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7181 -1.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4301 -3.2285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -1.9887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4301 -0.7427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -1.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8561 -2.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8561 -0.7427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5681 -1.9887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5681 -1.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 15 20 1 0 0 0 0 15 21 2 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 24 25 1 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 29 2 0 0 0 0 M END " Ivacaftor is a potentiator of the CFTR protein. The CFTR protein is a chloride channel present at the surface of epithelial cells in multiple organs. Ivacaftor facilitates increased chloride transport by potentiating the channel-open probability (or gating) of the CFTR protein. f 12 8 4 0 0 2 4 NA 5 3 InChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29) CC(C)(C)C1=CC(=C(NC(=O)C2=CNC3=CC=CC=C3C2=O)C=C1O)C(C)(C)C 20 4 PURKAOJPTOLRMP-UHFFFAOYSA-N ONP 3951 C222H428N27O42P2 4209.96 4232 825600-90-6 lucinactant a pulmonary surfactant composed of sinapultide, colfosceril palmitate, palmitoyloleaoylphosphatidylglycerol, and palmitic acid; Aerosurf is for inhalation f NA 3952 C72H112O48S8 2002.12 4233 -11.8999996185303 -1.88 343306-71-8 769.76 3 sugammadex 3 " -INDIGO-08151712122D 128136 0 0 0 0 0 0 0 0999 V2000 -0.4136 3.2663 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4114 3.2663 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8239 3.9808 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4114 4.6953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4136 4.6953 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8261 3.9808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6483 3.9808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8247 5.4073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4136 6.1194 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5992 2.0111 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0158 2.5944 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2293 3.3913 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0262 3.6048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6096 3.0215 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3961 2.2246 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9775 1.6432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4038 3.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6166 4.0285 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0162 2.6006 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5996 2.0172 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3964 2.2307 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6100 3.0276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0266 3.6110 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2297 3.3974 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6483 3.9788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2394 4.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0336 4.6180 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2649 -0.4187 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2649 0.4063 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9794 0.8188 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6939 0.4063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6939 -0.4187 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9794 -0.8312 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9794 -1.6534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4059 -0.8298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1180 -0.4187 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2715 0.4150 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2715 -0.4100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9859 -0.8225 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7004 -0.4100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7004 0.4150 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9859 0.8275 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9859 1.6497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4125 0.8261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1245 0.4150 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0097 -2.6043 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5930 -2.0209 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3899 -2.2345 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6035 -3.0314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0201 -3.6147 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2232 -3.4012 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6418 -3.9826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2329 -4.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0271 -4.6217 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6057 -2.0148 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0223 -2.5982 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2359 -3.3951 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0327 -3.6086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6161 -3.0252 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4026 -2.2283 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9840 -1.6469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4103 -3.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6231 -4.0322 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4201 -3.2701 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4049 -3.2701 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8174 -3.9846 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4049 -4.6990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4201 -4.6990 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8326 -3.9846 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6548 -3.9846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8312 -5.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4201 -6.1231 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0158 1.4277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4325 2.0111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4399 -0.4187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4399 0.4063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4263 -2.0209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0097 -1.4376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4201 -2.4451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4049 -2.4451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0223 -1.4314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4390 -2.0148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4465 0.4150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4465 -0.4100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4328 2.0172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0162 1.4338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4136 2.4413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4114 2.4413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4114 6.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8225 5.4073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6150 4.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4022 3.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1245 -0.4072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0417 -4.6136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2475 -4.4008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0352 4.6099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2410 4.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1180 0.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8301 0.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4021 -6.1231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8132 -5.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6085 -4.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3957 -3.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8366 -0.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8355 -1.6429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1229 -2.0531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5471 -2.0549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8301 1.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1156 2.0493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5445 2.0493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6377 -5.4099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0478 -4.6972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0499 -6.1214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8930 -2.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8580 -1.7778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6220 -2.9796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6442 5.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0573 4.6987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0534 6.1228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8961 2.5990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8604 1.7775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6253 2.9788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6007 -4.8947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7793 -4.8569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9786 -5.6249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5976 4.8944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7760 4.8615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9798 5.6224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 6 7 1 6 0 0 0 5 8 1 1 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 10 1 0 0 0 0 15 16 1 6 0 0 0 14 17 1 1 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 19 1 0 0 0 0 24 25 1 6 0 0 0 23 26 1 1 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 28 1 0 0 0 0 33 34 1 6 0 0 0 32 35 1 1 0 0 0 35 36 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 37 1 0 0 0 0 42 43 1 6 0 0 0 41 44 1 1 0 0 0 44 45 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 46 1 0 0 0 0 51 52 1 6 0 0 0 50 53 1 1 0 0 0 53 54 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 55 1 0 0 0 0 60 61 1 6 0 0 0 59 62 1 1 0 0 0 62 63 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 64 1 0 0 0 0 69 70 1 6 0 0 0 68 71 1 1 0 0 0 71 72 1 0 0 0 0 10 73 1 1 0 0 0 11 74 1 6 0 0 0 28 75 1 1 0 0 0 29 76 1 6 0 0 0 46 77 1 1 0 0 0 47 78 1 6 0 0 0 64 79 1 1 0 0 0 65 80 1 6 0 0 0 55 81 1 1 0 0 0 56 82 1 6 0 0 0 37 83 1 1 0 0 0 38 84 1 6 0 0 0 19 85 1 1 0 0 0 20 86 1 6 0 0 0 1 87 1 1 0 0 0 2 88 1 6 0 0 0 9 89 1 0 0 0 0 89 90 1 0 0 0 0 27 91 1 0 0 0 0 91 92 1 0 0 0 0 45 93 1 0 0 0 0 63 94 1 0 0 0 0 94 95 1 0 0 0 0 18 96 1 0 0 0 0 96 97 1 0 0 0 0 36 98 1 0 0 0 0 98 99 1 0 0 0 0 72100 1 0 0 0 0 100101 1 0 0 0 0 54102 1 0 0 0 0 102103 1 0 0 0 0 93104 1 0 0 0 0 3 25 1 6 0 0 0 21 43 1 6 0 0 0 57 70 1 6 0 0 0 66 52 1 6 0 0 0 48 34 1 6 0 0 0 30 16 1 6 0 0 0 12 7 1 6 0 0 0 39 61 1 6 0 0 0 104105 1 0 0 0 0 99108 1 0 0 0 0 101111 1 0 0 0 0 103114 1 0 0 0 0 90117 1 0 0 0 0 92120 1 0 0 0 0 95123 1 0 0 0 0 97126 1 0 0 0 0 105106 2 0 0 0 0 105107 1 0 0 0 0 108109 2 0 0 0 0 108110 1 0 0 0 0 111112 2 0 0 0 0 111113 1 0 0 0 0 114115 2 0 0 0 0 114116 1 0 0 0 0 117118 2 0 0 0 0 117119 1 0 0 0 0 120121 2 0 0 0 0 120122 1 0 0 0 0 123124 2 0 0 0 0 123125 1 0 0 0 0 126127 2 0 0 0 0 126128 1 0 0 0 0 M END " Sugammadex is a modified gamma cyclodextrin which is a Selective Relaxant Binding Agent. It forms a complex with the neuromuscular blocking agents rocuronium or vecuronium in plasma and thereby reduces the amount of neuromuscular blocking agent available to bind to nicotinic receptors in the neuromuscular junction. This results in the reversal of neuromuscular blockade induced by rocuronium or vecuronium. f 0 64 8 0 0 8 40 NA 48 24 InChI=1S/C72H112O48S8/c73-33(74)1-9-121-17-25-57-41(89)49(97)65(105-25)114-58-26(18-122-10-2-34(75)76)107-67(51(99)43(58)91)116-60-28(20-124-12-4-36(79)80)109-69(53(101)45(60)93)118-62-30(22-126-14-6-38(83)84)111-71(55(103)47(62)95)120-64-32(24-128-16-8-40(87)88)112-72(56(104)48(64)96)119-63-31(23-127-15-7-39(85)86)110-70(54(102)46(63)94)117-61-29(21-125-13-5-37(81)82)108-68(52(100)44(61)92)115-59-27(19-123-11-3-35(77)78)106-66(113-57)50(98)42(59)90/h25-32,41-72,89-104H,1-24H2,(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)/t25-,26-,27-,28-,29-,30-,31-,32-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-/m1/s1 O[C@@H]1[C@@H](O)[C@@H]2O[C@H]3O[C@H](CSCCC(O)=O)[C@@H](O[C@H]4O[C@H](CSCCC(O)=O)[C@@H](O[C@H]5O[C@H](CSCCC(O)=O)[C@@H](O[C@H]6O[C@H](CSCCC(O)=O)[C@@H](O[C@H]7O[C@H](CSCCC(O)=O)[C@@H](O[C@H]8O[C@H](CSCCC(O)=O)[C@@H](O[C@H]9O[C@H](CSCCC(O)=O)[C@@H](O[C@H]1O[C@@H]2CSCCC(O)=O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O 60 2 WHRODDIHRRDWEW-VTHZAVIASA-N 4970 C364H569N177O122P30 10305.886 5182 1173755-55-9 3305.26 eteplirsen 2 -rsen Eteplirsen is designed to bind to exon 51 of dystrophin pre-mRNA, resulting in exclusion of this exon during mRNA processing in patients with genetic mutations that are amenable to exon 51 skipping. Exon skipping is intended to allow for production of an internally truncated dystrophin protein. f NA 1 3953 C233H354N62O58S6(CH2O)a(CH2O)b 4234 1350810-60-4 peginesatide -tide an erythropoiesis stimulating agent f NA 5785 5478 1418205-77-2 bimekizumab -kizumab " Mrv2114 11092110420D 0 0 0 0 0 999 V3000 M V30 BEGIN CTAB M V30 COUNTS 0 0 0 0 0 M V30 BEGIN ATOM M V30 END ATOM M V30 END CTAB M END " Bimekizumab is a humanised IgG1/kappa monoclonal antibody that selectively binds with high affinity to IL-17A, IL-17F and IL-17AF cytokines, blocking their interaction with the IL-17RA/IL-17RC receptor complex. Elevated concentrations of IL-17A and IL-17F have been implicated in the pathogenesis of several immune-mediated inflammatory diseases including plaque psoriasis. Bimekizumab inhibits these proinflammatory cytokines, resulting in the normalization of skin inflammation and as a consequence improvement in clinical symptoms associated with psoriasis. From in vitro models, bimekizumab was shown to inhibit psoriasis-related gene expression and cytokine production to a greater extent than inhibition of IL-17A alone. f NA 3974 C4H9NO3 119.12 4254 -2.5 0.6 72-19-5 83.55 0 threonine 58 " -INDIGO-08151712122D 8 7 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.9747 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7149 -1.5630 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7149 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.8002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 2 5 1 0 0 0 0 2 6 1 1 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 M END " An essential amino acid occurring naturally in the L-form, which is the active form. It is found in eggs, milk, gelatin, and other proteins. f 0 3 1 0 0 1 2 NA 4 3 InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 C[C@@H](O)[C@H](N)C(O)=O 1 22 AYFVYJQAPQTCCC-GBXIJSLDSA-N 3975 C3H7NO2 89.094 4255 -3.12 0.7 56-41-7 63.32 0 alanine 56 " -INDIGO-08151712122D 6 5 0 0 0 0 0 0 0 0999 V2000 -3.5946 -1.2964 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8802 -0.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1657 -1.2964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8802 -0.0589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3091 -0.8839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5946 -2.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 1 5 1 6 0 0 0 1 6 1 0 0 0 0 M END " A non-essential amino acid that occurs in high levels in its free state in plasma. It is produced from pyruvate by transamination. It is involved in sugar and acid metabolism, increases IMMUNITY, and provides energy for muscle tissue, BRAIN, and the CENTRAL NERVOUS SYSTEM. f 0 2 1 0 0 1 1 NA 3 2 InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 C[C@H](N)C(O)=O 1 21 QNAYBMKLOCPYGJ-REOHCLBHSA-N 3976 CO2 44.009 4256 0.83 0.63 124-38-9 34.14 carbon dioxide 103 " -INDIGO-08151712122D 3 2 0 0 0 0 0 0 0 0999 V2000 -2.0330 0.4420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2080 0.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3830 0.4420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 M END " A solid form of carbon dioxide used as a refrigerant. f 0 0 0 1 0 0 0 NA 2 0 InChI=1S/CO2/c2-1-3 O=C=O 2 103 CURLTUGMZLYLDI-UHFFFAOYSA-N 3977 C7H5BiO4 362.093 4257 0.34 -0.78 14882-18-9 55.76 0 bismuth subsalicylate 286 " -INDIGO-08151712122D 12 13 0 0 0 0 0 0 0 0999 V2000 -2.5045 0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2189 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2189 -1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5045 -1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7900 -1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7900 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0755 -1.4143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0755 0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0755 1.0607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3611 -0.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3611 -1.0018 0.0000 Bi 0 0 0 0 0 0 0 0 0 0 0 0 0.3534 -1.4143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 M END " bismuth subsalicylate is the active ingredient of Pepto-Bismol and in Kaopectate; used to treat nausea, heartburn, indigestion, upset stomach, diarrhea and other temporary discomforts of the stomach; used with Azoles and other drugs to treat Helicobacter f 6 0 1 0 0 1 0 NA 4 1 InChI=1S/C7H6O3.Bi.H2O/c8-6-4-2-1-3-5(6)7(9)10;;/h1-4,8H,(H,9,10);;1H2/q;+3;/p-3 O[Bi]1OC(=O)C2=CC=CC=C2O1 12 286 ZREIPSZUJIFJNP-UHFFFAOYSA-K OFP 3978 C10H14O 150.221 4258 3.2 -2.37 89-83-8 20.23 0 thymol 277 " -INDIGO-08151712122D 11 11 0 0 0 0 0 0 0 0999 V2000 1.0727 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 M END " A phenol obtained from thyme oil or other volatile oils used as a stabilizer in pharmaceutical preparations, and as an antiseptic (antibacterial or antifungal) agent. f 6 4 0 0 0 0 1 NA 1 1 InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3 CC(C)C1=C(O)C=C(C)C=C1 6 276 MGSRCZKZVOBKFT-UHFFFAOYSA-N 3979 C10H18O 154.253 4259 2.83 -3.84 470-82-6 9.23 0 cineole 265 " -INDIGO-08151712122D 11 12 0 0 0 0 0 0 0 0999 V2000 -0.3584 -3.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -2.3938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -2.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6553 -2.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1208 -1.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -1.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7668 -0.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1793 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 9 1 0 0 0 0 8 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 M END " A monoterpene and cyclohexanol derivative that is the major component of EUCALYPTUS OIL. It is used in mouthwash, insect repellent, and as a cough suppressant, and also is widely used as a flavoring agent and solvent. It has antimicrobial properties. f 0 10 0 0 0 0 0 NA 1 0 InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3 CC12CCC(CC1)C(C)(C)O2 9 265 WEEGYLXZBRQIMU-UHFFFAOYSA-N 3986 C6H6O 94.113 4266 1.48 -0.31 108-95-2 20.23 0 phenol 134 " -INDIGO-08151712122D 7 7 0 0 0 0 0 0 0 0999 V2000 -1.3259 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0404 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0404 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3259 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6114 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6114 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3259 0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 M END " An antiseptic and disinfectant aromatic alcohol. f 6 0 0 0 0 0 0 NA 1 1 InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H OC1=CC=CC=C1 6 126 ISWSIDIOOBJBQZ-UHFFFAOYSA-N 3987 C12H16O7 272.253 4267 -1 -0.84 497-76-7 119.61 0 arbutin 46 " -INDIGO-08151712122D 19 20 0 0 0 0 0 0 0 0999 V2000 0.0000 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.2119 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.3869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 -3.6234 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 -1.9734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4268 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -3.2119 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4309 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -2.3869 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8578 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 1 1 1 0 0 0 2 4 1 0 0 0 0 5 2 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 8 4 1 0 0 0 0 5 9 1 6 0 0 0 10 5 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 1 0 0 0 14 8 1 0 0 0 0 14 10 1 0 0 0 0 10 15 1 1 0 0 0 11 16 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 6 0 0 0 16 19 1 0 0 0 0 M END " f 6 6 0 0 0 0 3 NA 7 5 InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1 OC[C@H]1O[C@@H](OC2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O 10 44 BJRNKVDFDLYUGJ-RMPHRYRLSA-N 4044 4321 9005-32-7 alginic acid A polysaccharide and linear copolymer, consisting mainly of beta-1,4-linked D-mannuronic acid and alpha-1,4-linked L-glucuronic acid, that occurs in marine algae such as LAMINARIA, and in BIOFILMS produced by PSEUDOMONAS AERUGINOSA. f NA 3988 C4H6N4O3 158.117 4268 -1.91 -1.52 97-59-6 113.32 0 allantoin 381 -toin " -INDIGO-08151712122D 11 11 0 0 0 0 0 0 0 0999 V2000 0.7023 -0.8292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4168 -1.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0123 -1.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1314 -0.8292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4168 -2.0679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6654 -0.7371 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2784 -2.0147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3493 -1.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1945 -2.6903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1097 -2.0147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1334 -0.9869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 M END " A urea hydantoin that is found in URINE and PLANTS and is used in dermatological preparations. f 0 1 3 0 0 3 1 NA 7 4 InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11) NC(=O)NC1NC(=O)NC1=O 9 375 POJWUDADGALRAB-UHFFFAOYSA-N 3989 C4H6O4Zn 183.47 4269 557-34-6 40.13 zinc acetate 153 A salt produced by the reaction of zinc oxide with acetic acid and used as an astringent, styptic, and emetic. f NA 152 3990 C17H27NO2 277.408 4270 6.16 -3.89 21245-02-3 29.54 1 Padimate O 80 " -INDIGO-08151712122D 20 20 0 0 0 0 0 0 0 0999 V2000 -0.7149 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1426 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1426 -3.2139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -3.2139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5745 -3.2139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5745 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2894 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5745 -4.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2894 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 M END " f 6 10 1 0 0 1 9 NA 3 0 InChI=1S/C17H27NO2/c1-5-7-8-14(6-2)13-20-17(19)15-9-11-16(12-10-15)18(3)4/h9-12,14H,5-8,13H2,1-4H3 CCCCC(CC)COC(=O)C1=CC=C(C=C1)N(C)C 8 77 WYWZRNAHINYAEF-UHFFFAOYSA-N 3991 H2NaO4P 119.976 4271 7558-80-7 sodium phosphate, monobasic 61 f NA 61 3992 C5H9NO3 131.131 4272 -1.91 0.57 51-35-4 69.56 0 hydroxyproline 8 " -INDIGO-08151712122D 9 9 0 0 0 0 0 0 0 0999 V2000 0.7927 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5077 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7927 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0778 -1.9747 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1905 -2.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5777 -1.4687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0222 -2.7470 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2598 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5077 -3.4147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 1 1 6 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 7 5 1 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 1 0 0 0 M END " A hydroxylated form of the imino acid proline. A deficiency in ASCORBIC ACID can result in impaired hydroxyproline formation. f 0 4 1 0 0 1 1 NA 4 3 InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1 O[C@H]1CN[C@@H](C1)C(O)=O 5 8 PMMYEEVYMWASQN-DMTCNVIQSA-N 3995 O4SZn 161.44 4275 7733-02-0 zinc sulfate 43 A compound given in the treatment of conditions associated with zinc deficiency such as acrodermatitis enteropathica. Externally, zinc sulfate is used as an astringent in lotions and eye drops. (Reynolds JEF(Ed): Martindale: The Extra Pharmacopoeia (electronic version). Micromedex, Inc, Englewood, CO, 1995) f NA 40 3996 C19H30O5 338.444 4276 4.4 -4.74 51-03-6 46.15 0 piperonyl butoxide 84 " -INDIGO-08151712122D 24 25 0 0 0 0 0 0 0 0999 V2000 2.1401 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4260 -1.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8541 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5701 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8541 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2821 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1401 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5701 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7161 -2.3855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2821 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7122 -1.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4260 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4301 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9982 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7122 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1441 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8582 -1.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2862 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0003 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7143 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 M END " An insecticide synergist, especially for pyrethroids and ROTENONE. f 6 13 0 0 0 0 13 NA 5 0 InChI=1S/C19H30O5/c1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18(23-15-24-19)12-16(17)6-4-2/h12-13H,3-11,14-15H2,1-2H3 CCCCOCCOCCOCC1=CC2=C(OCO2)C=C1CCC 10 84 FIPWRIJSWJWJAI-UHFFFAOYSA-N OFM 3998 (C6H9NO)n 4278 9003-39-8 crospovidone 66 A polyvinyl polymer of variable molecular weight; used as suspending and dispersing agent and vehicle for pharmaceuticals; also used as blood volume expander. f NA 65 3999 (C2H4O)n 4279 9002-89-5 polyvinyl alcohol 23 A polymer prepared from polyvinyl acetates by replacement of the acetate groups with hydroxyl groups. It is used as a pharmaceutic aid and ophthalmic lubricant as well as in the manufacture of surface coatings artificial sponges, cosmetics, and other products. f NA 23 4000 C29H50O2 430.717 4280 12 -7.79 59-02-9 29.46 1 tocofersolan 32 " -INDIGO-08151712122D 31 32 0 0 0 0 0 0 0 0999 V2000 -4.9962 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9962 -1.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2842 -1.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7102 -1.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2842 -2.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -1.5611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4242 -1.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7102 -2.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -3.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9962 -3.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8602 -1.9764 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4242 -3.2182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8602 -2.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9962 -4.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1462 -1.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1462 -2.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4321 -1.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7181 -1.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -1.9764 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7099 -1.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -2.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 -1.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1380 -1.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8520 -1.9764 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5681 -1.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8520 -2.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2821 -1.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9962 -1.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7102 -1.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4242 -1.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7102 -2.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 11 6 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 6 0 0 0 11 16 1 1 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 19 18 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 1 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 24 23 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 1 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 M END " A natural tocopherol and one of the most potent antioxidant tocopherols. It exhibits antioxidant activity by virtue of the phenolic hydrogen on the 2H-1-benzopyran-6-ol nucleus. It has four methyl groups on the 6-chromanol nucleus. The natural d form of alpha-tocopherol is more active than its synthetic dl-alpha-tocopherol racemic mixture. f 6 23 0 0 0 0 12 NA 2 1 InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1 CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=C(C)C(O)=C(C)C(C)=C2O1 10 30 GVJHHUAWPYXKBD-IEOSBIPESA-N OFP 4001 C12H10Mg3O14 451.113 4281 3344-18-1 140.62 magnesium citrate 154 f NA 154 4003 C14H23NO 221.344 4283 3.15 -2.45 175591-09-0 23.47 0 tapentadol 28 -adol " -INDIGO-08151712122D 16 16 0 0 0 0 0 0 0 0999 V2000 -0.0020 -1.9734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7124 -2.3869 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0020 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -2.3869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8598 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 6 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 2 0 0 0 0 12 16 1 0 0 0 0 M END " An opioid analgesic, MU OPIOID RECEPTOR agonist, and noradrenaline reuptake inhibitor that is used in the treatment of moderate to severe pain, and of pain associated with DIABETIC NEUROPATHIES. f 6 8 0 0 0 0 5 NA 2 1 InChI=1S/C14H23NO/c1-5-14(11(2)10-15(3)4)12-7-6-8-13(16)9-12/h6-9,11,14,16H,5,10H2,1-4H3/t11-,14+/m0/s1 CC[C@H]([C@@H](C)CN(C)C)C1=CC(O)=CC=C1 6 12 KWTWDQCKEHXFFR-SMDDNHRTSA-N ONP 4002 CuO4S 159.6 4282 7758-99-8 copper sulfate 28 A sulfate salt of copper. It is a potent emetic and is used as an antidote for poisoning by phosphorus. It also can be used to prevent the growth of algae. f NA 24 4004 O2Si 60.083 4284 -1.75 7631-86-9 34.14 silicon dioxide 55 " -INDIGO-08151712122D 3 2 0 0 0 0 0 0 0 0999 V2000 0.7366 -0.7955 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 -0.0884 -0.7955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5616 -0.7955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 M END " A non-crystalline form of silicon oxide that has absorptive properties. It is commonly used as a desiccating agent and as a stationary phase for CHROMATOGRAPHY. The fully hydrated form of silica gel has distinct properties and is referred to as SILICIC ACID. f 0 0 0 0 0 0 0 NA 2 0 InChI=1S/O2Si/c1-3-2 O=[Si]=O 2 55 VYPSYNLAJGMNEJ-UHFFFAOYSA-N 4005 C20H25FN2O3 359.432 4285 3.34 -4.79 956103-76-7 52.61 0 Florbetapir F-18 1 " -INDIGO-08151712122D 26 27 0 0 0 0 0 0 0 0999 V2000 2.5016 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9306 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9306 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3595 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3595 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0740 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7884 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9306 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6451 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3595 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0740 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7884 -3.0810 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 13 2 0 0 0 0 11 14 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M ISO 1 26 18 M END " a PET agent for Abeta plaques f 11 7 2 0 1 0 12 NA 5 1 InChI=1S/C20H25FN2O3/c1-22-19-7-4-17(5-8-19)2-3-18-6-9-20(23-16-18)26-15-14-25-13-12-24-11-10-21/h2-9,16,22H,10-15H2,1H3/b3-2+/i21-1 CNC1=CC=C(\C=C\C2=CN=C(OCCOCCOCC[18F])C=C2)C=C1 13 1 YNDIAUKFXKEXSV-CRYLGTRXSA-N ONP 4007 C4H6CaO4 158.166 4287 62-54-4 40.13 calcium acetate 55 a principal compound used as phosphate binders in patients with chronic renal failure; used like sevelamer f NA 53 4009 C22H32O2 328.496 4289 7.48 -6.25 6217-54-5 37.3 1 doconexent 33 " -INDIGO-08151712122D 24 23 0 0 0 0 0 0 0 0999 V2000 2.2553 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5404 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0808 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8255 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7957 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5106 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3361 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0510 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2553 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7659 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9702 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4808 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6851 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1957 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4808 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5106 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2255 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9425 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7680 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4829 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1978 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 M END " a mixture of fish oil and primrose oil; used as a high-docosahexaenoic acid fatty acid supplement f 0 9 13 0 0 1 14 NA 2 1 InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18- CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(O)=O 7 33 MBMBGCFOFBJSGT-KUBAVDMBSA-N 4006 Mo 98.908 4286 -1.32 14119-15-4 Molybdenum Mo-99 " -INDIGO-08151712122D 1 0 0 0 0 0 0 0 0 0999 V2000 0.1473 -0.5009 0.0000 Mo 0 0 0 0 0 0 0 0 0 0 0 0 M ISO 1 1 99 M END " f 0 0 0 0 0 0 0 NA 0 0 InChI=1S/Mo/i1+3 [99Mo] 0 ZOKXTWBITQBERF-AKLPVKDBSA-N 4011 CuO 79.545 4291 -1.75 0.53 1317-38-0 17.07 cupric oxide 38 " -INDIGO-08151712122D 2 1 0 0 0 0 0 0 0 0999 V2000 -0.5598 -0.4125 0.0000 Cu 0 0 0 0 0 0 0 0 0 0 0 0 0.2652 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 M END " see also Copper(I) oxide (cuprous oxide, Cu2O) f 0 0 0 0 0 0 0 NA 1 0 InChI=1S/Cu.O O=[Cu] 1 38 QPLDLSVMHZLSFG-UHFFFAOYSA-N 4012 C18H22O 254.373 4292 5.02 -4.7 36861-47-9 17.07 1 enzacamene 13 " -INDIGO-08151712122D 20 22 0 0 0 0 0 0 0 0999 V2000 -10.2536 -4.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9680 -4.6455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9680 -5.4705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2536 -5.8831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5391 -5.4705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5391 -4.6455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2536 -3.4080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8246 -4.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1102 -4.6455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3957 -4.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1102 -5.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3957 -5.8831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6812 -5.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6812 -4.6455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9668 -5.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8246 -5.8830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6825 -4.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4966 -5.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2111 -5.8904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4966 -6.3029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 10 9 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 10 14 2 0 0 0 0 13 15 1 0 0 0 0 5 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 5 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 M END " camphor derivative used as sunscreen t 6 9 3 0 0 1 1 NA 1 0 InChI=1S/C18H22O/c1-12-5-7-13(8-6-12)11-14-15-9-10-18(4,16(14)19)17(15,2)3/h5-8,11,15H,9-10H2,1-4H3/b14-11+ CC1=CC=C(\C=C2/C3CCC(C)(C2=O)C3(C)C)C=C1 16 13 HEOCBCNFKCOKBX-SDNWHVSQSA-N 4018 C25H25N5O4 459.506 4298 1.99 -3.83 503612-47-3 110.76 0 apixaban 8 -xaban " -INDIGO-08151712122D 34 38 0 0 0 0 0 0 0 0999 V2000 0.7145 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -4.8620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -4.4485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -4.8620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -6.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -5.6870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -6.9235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 11 2 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 17 22 1 0 0 0 0 17 23 2 0 0 0 0 18 24 2 0 0 0 0 19 24 1 0 0 0 0 20 25 2 0 0 0 0 21 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 28 31 2 0 0 0 0 28 32 1 0 0 0 0 29 33 1 0 0 0 0 32 34 1 0 0 0 0 33 34 1 0 0 0 0 M END " Apixaban is a selective inhibitor of FXa. It does not require antithrombin III for antithrombotic activity. Apixaban inhibits free and clot-bound FXa, and prothrombinase activity. Apixaban has no direct effect on platelet aggregation, but indirectly inhibits platelet aggregation induced by thrombin. By inhibiting FXa, apixaban decreases thrombin generation and thrombus development. f 15 7 3 0 0 3 5 NA 9 1 InChI=1S/C25H25N5O4/c1-34-19-11-9-18(10-12-19)30-23-20(22(27-30)24(26)32)13-15-29(25(23)33)17-7-5-16(6-8-17)28-14-3-2-4-21(28)31/h5-12H,2-4,13-15H2,1H3,(H2,26,32) COC1=CC=C(C=C1)N1N=C(C(N)=O)C2=C1C(=O)N(CC2)C1=CC=C(C=C1)N1CCCCC1=O 30 5 QNZCBYKSOIHPEH-UHFFFAOYSA-N OFP 4019 C40H53N7O5S2 776.03 4299 4.66 -5.79 1004316-88-4 138.02 2 cobicistat 10 -stat " -INDIGO-08151712122D 54 58 0 0 0 0 0 0 0 0999 V2000 2.1413 -4.8620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8558 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4187 -6.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2847 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -4.4484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7124 -5.6870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4187 -6.9112 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2847 -6.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9991 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7185 -4.8620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 -7.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1331 -7.3226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9991 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0102 -6.9112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8455 -6.9112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1475 -4.8620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0102 -6.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7247 -7.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5682 -7.3103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8455 -6.0862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8619 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1475 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7247 -5.6726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4391 -6.9112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2826 -6.8989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5764 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4391 -6.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0032 -7.2981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2294 -4.3563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8425 -5.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2407 -8.0699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6870 -6.7924 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.9131 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6736 -5.6337 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0718 -8.0699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3400 -7.2981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6276 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3421 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6276 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 1 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 10 6 1 0 0 0 0 6 11 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 10 16 1 1 0 0 0 12 7 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 1 0 0 0 13 19 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 21 26 2 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 23 30 2 0 0 0 0 24 31 1 0 0 0 0 24 32 1 0 0 0 0 25 33 1 0 0 0 0 25 34 1 0 0 0 0 27 35 1 0 0 0 0 28 36 2 0 0 0 0 29 37 1 0 0 0 0 31 38 1 0 0 0 0 32 39 1 0 0 0 0 33 40 1 0 0 0 0 35 41 2 0 0 0 0 36 41 1 0 0 0 0 37 42 1 0 0 0 0 38 43 1 0 0 0 0 39 43 1 0 0 0 0 40 44 1 0 0 0 0 40 45 2 0 0 0 0 42 46 2 0 0 0 0 42 47 1 0 0 0 0 44 48 2 0 0 0 0 45 49 1 0 0 0 0 46 50 1 0 0 0 0 47 51 1 0 0 0 0 48 49 1 0 0 0 0 48 52 1 0 0 0 0 50 51 2 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 M END " A carbamate and thiazole derivative that functions as a CYTOCHROME P450 CYP3A INHIBITOR to enhance the concentration of ANTI-HIV AGENTS, with which it is used in combination, for the treatment of HIV INFECTIONS. f 18 19 3 0 0 3 20 NA 12 3 InChI=1S/C40H53N7O5S2/c1-29(2)38-43-34(27-53-38)25-46(3)39(49)45-36(16-17-47-18-20-51-21-19-47)37(48)42-32(22-30-10-6-4-7-11-30)14-15-33(23-31-12-8-5-9-13-31)44-40(50)52-26-35-24-41-28-54-35/h4-13,24,27-29,32-33,36H,14-23,25-26H2,1-3H3,(H,42,48)(H,44,50)(H,45,49)/t32-,33-,36+/m1/s1 CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1 34 10 ZCIGNRJZKPOIKD-CQXVEOKZSA-N ONP 4020 C23H23ClFNO5 447.89 4300 4.56 -4.84 697761-98-1 87.07 0 elvitegravir 6 -vir- " -INDIGO-08151712122D 31 33 0 0 0 0 0 0 0 0999 V2000 1.7851 -1.9734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4996 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -2.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -4.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3603 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -4.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3603 -4.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -4.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3521 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 -4.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3521 -4.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -5.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0666 -2.8025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9264 -4.0452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 -5.2837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0666 -4.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0666 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 -4.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -4.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 -3.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -5.2837 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2099 -4.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9264 -4.4587 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2099 -3.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 6 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 2 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 17 22 1 0 0 0 0 19 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 29 2 0 0 0 0 28 30 1 0 0 0 0 28 31 2 0 0 0 0 29 31 1 0 0 0 0 M END " Elvitegravir inhibits the strand transfer activity of HIV-1 integrase (integrase strand transfer inhibitor; INSTI), an HIV-1 encoded enzyme that is required for viral replication. Inhibition of integrase prevents the integration of HIV-1 DNA into host genomic DNA, blocking the formation of the HIV-1 provirus and propagation of the viral infection. Elvitegravir does not inhibit human topoisomerases I or II. f 12 7 4 0 2 2 7 NA 6 2 InChI=1S/C23H23ClFNO5/c1-12(2)19(11-27)26-10-16(23(29)30)22(28)15-8-14(20(31-3)9-18(15)26)7-13-5-4-6-17(24)21(13)25/h4-6,8-10,12,19,27H,7,11H2,1-3H3,(H,29,30)/t19-/m1/s1 COC1=C(CC2=C(F)C(Cl)=CC=C2)C=C2C(=O)C(=CN([C@H](CO)C(C)C)C2=C1)C(O)=O 19 6 JUZYLCPPVHEVSV-LJQANCHMSA-N ONP 4021 C14H11FN2OS 273.32 4301 4.3 -4.31 765922-62-1 45.15 0 Flutemetamol (18F) 1 " -INDIGO-08151712122D 19 21 0 0 0 0 0 0 0 0999 V2000 1.4289 -0.7370 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.9295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.6930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.9295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -2.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.9295 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -3.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -4.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.9295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -4.5795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -3.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -4.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -2.9295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 9 2 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 M ISO 1 1 18 M END " used for PET imaging of brain fibrillar amyloid beta f 13 1 0 0 1 0 2 NA 3 2 InChI=1S/C14H11FN2OS/c1-16-11-4-2-8(6-10(11)15)14-17-12-5-3-9(18)7-13(12)19-14/h2-7,16,18H,1H3/i15-1 CNC1=C([18F])C=C(C=C1)C1=NC2=CC=C(O)C=C2S1 16 1 VVECGOCJFKTUAX-HUYCHCPVSA-N ONP 5787 5479 1044515-88-9 tralokinumab -kinumab " Mrv2114 11092114220D 0 0 0 0 0 999 V3000 M V30 BEGIN CTAB M V30 COUNTS 0 0 0 0 0 M V30 BEGIN ATOM M V30 END ATOM M V30 END CTAB M END " Tralokinumab is a fully human IgG4 monoclonal antibody that specifically binds to the type 2 cytokine interleukin-13 (IL-13) and inhibits its interaction with the IL-13 receptors. Tralokinumab neutralises the biological activity of IL-13 by blocking its interaction with the IL-13Ralpha1/IL-4Ralpha receptor complex. IL-13 is a major driver of human type 2 inflammatory disease, such as atopic dermatitis and inhibiting the IL-13 pathway with tralokinumab in patients decreases many of the mediators of type 2 inflammation. f NA 5632 C22H32NO5 390.499 5428 1.91 -5.81 1628106-94-4 72.83 0 sofpironium bromide " -INDIGO-07192114522D 28 30 0 0 1 0 0 0 0 0999 V2000 -4.2982 -3.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5838 -4.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8693 -3.7958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1548 -4.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1548 -5.0333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4404 -3.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7259 -4.2083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0587 -4.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0587 -5.2882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7259 -5.5432 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2108 -4.8757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9808 -6.3278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4288 -6.9409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6837 -7.7255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3782 -6.7693 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5497 -7.5763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3034 -7.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2171 -8.7324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4102 -8.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0023 -8.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1851 -6.5978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4401 -5.8132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2471 -5.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7991 -6.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5441 -7.0394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7372 -7.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2066 -5.9624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3903 -3.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 10 12 1 1 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 15 13 1 6 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 16 20 1 0 0 0 0 15 21 1 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 21 26 4 0 0 0 0 15 27 1 1 0 0 0 7 28 1 0 0 0 0 M CHG 1 7 1 M END " Sofpironium bromide gel is a topical anticholinergic agent developed for the treatment of hyperhidrosis. The drug is designed to reduce sweating by inhibiting M3 muscarinic receptors in eccrine glands at the application site. f 6 14 2 0 0 2 9 NA 6 1 InChI=1S/C22H32NO5/c1-3-27-20(24)16-23(2)14-13-19(15-23)28-21(25)22(26,18-11-7-8-12-18)17-9-5-4-6-10-17/h4-6,9-10,18-19,26H,3,7-8,11-16H2,1-2H3/q+1/t19-,22+,23?/m1/s1 CCOC(=O)C[N+]1(CC[C@H](C1)OC(=O)[C@@](C2CCCC2)(C3=CC=CC=C3)O)C 18 SEVCTUCCZYBJER-BSJAROSPSA-N 4022 C19H28NO3 318.436 4302 0.12 -5.57 596-51-0 46.53 0 glycopyrronium bromide 145 " -INDIGO-08151712122D 23 25 0 0 0 0 0 0 0 0999 V2000 -3.5357 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2502 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2502 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5357 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8212 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8212 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1068 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3923 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6778 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3923 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0366 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1229 -6.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9298 -6.3545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3423 -5.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7903 -5.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7163 -7.1514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6443 -6.7670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6901 -4.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5234 -4.3666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5611 -3.5518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2961 -3.1773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8795 -3.7606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5050 -4.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 7 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 11 9 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 18 20 1 0 0 0 0 18 23 1 0 0 0 0 M CHG 1 13 1 M END " Glycopyrrolate is a long-acting muscarinic antagonist, which is often referred to as an anticholinergic. It has similar affinity to the subtypes of muscarinic receptors M1 to M5. In the airways, it exhibits pharmacological effects through inhibition of M3 receptor at the smooth muscle leading to bronchodilation. The competitive and reversible nature of antagonism was shown with human and animal origin receptors and isolated organ preparations. In preclinical in vitro as well as in vivo studies, prevention of methacholine and acetylcholine induced bronchoconstrictive effects was dose-dependent and lasted longer than 24 hours. The clinical relevance of these findings is unknown. The bronchodilation following inhalation of glycopyrrolate is predominantly a site-specific effect. t 6 12 1 0 0 1 5 NA 4 1 InChI=1S/C19H28NO3/c1-20(2)13-12-17(14-20)23-18(21)19(22,16-10-6-7-11-16)15-8-4-3-5-9-15/h3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3/q+1 C[N+]1(C)CCC(C1)OC(=O)C(O)(C1CCCC1)C1=CC=CC=C1 16 81 ANGKOCUUWGHLCE-UHFFFAOYSA-N OFP 4024 C17H16N2O3 296.326 4303 1.5 -3.43 236395-14-5 72.63 0 eslicarbazepine acetate 5 " -INDIGO-08151712122D 22 24 0 0 0 0 0 0 0 0999 V2000 1.1286 -1.9710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1286 -1.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4151 -2.3840 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8402 -0.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4151 -0.7361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7115 -3.1549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4151 -2.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7115 -3.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4231 -2.7398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7115 -3.1549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.4001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4231 -4.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1346 -3.1549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7115 -3.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4251 -2.7398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.2240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1346 -3.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4251 -4.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1367 -3.1549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7136 -5.6350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7136 -5.6350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1367 -3.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 1 1 6 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 18 22 2 0 0 0 0 19 22 1 0 0 0 0 M END " Eslicarbazepine acetate is extensively converted to eslicarbazepine, which is considered to be responsible for therapeutic effects in humans. The precise mechanism(s) by which eslicarbazepine exerts anticonvulsant activity is unknown but is thought to involve inhibition of voltage-gated sodium channels. f 12 3 2 0 0 2 2 NA 5 1 InChI=1S/C17H16N2O3/c1-11(20)22-16-10-12-6-2-4-8-14(12)19(17(18)21)15-9-5-3-7-13(15)16/h2-9,16H,10H2,1H3,(H2,18,21)/t16-/m0/s1 CC(=O)O[C@H]1CC2=C(C=CC=C2)N(C(N)=O)C2=CC=CC=C12 20 1 QIALRBLEEWJACW-INIZCTEOSA-N OFP 4026 C23H26ClN7O3 483.96 4305 2.71 -4.21 330784-47-9 125.39 0 avanafil 3 -afil " -INDIGO-08151712122D 34 37 0 0 0 0 0 0 0 0999 V2000 3.5866 -3.5313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8722 -3.1199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5866 -4.3563 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9029 -4.8620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2397 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1884 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1424 -5.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9735 -5.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4760 -4.8620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1884 -3.6235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7595 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4760 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0450 -4.8620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7595 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6694 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0450 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3839 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6694 -3.6235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0450 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3839 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1004 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3839 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1004 -6.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8128 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3839 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1004 -6.9235 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8128 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6694 -1.9755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0983 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5272 -6.0985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6694 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0983 -1.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2417 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3839 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 6 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 8 1 0 0 0 0 9 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 23 27 2 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 25 29 2 0 0 0 0 27 30 1 0 0 0 0 28 31 2 0 0 0 0 29 32 1 0 0 0 0 30 33 1 0 0 0 0 31 34 1 0 0 0 0 32 34 2 0 0 0 0 M END " a selective inhibitor of cGMP-specific PDE5 has no direct relaxant effect on isolated human corpus cavernosum, but enhances the effect of NO by inhibiting PDE5, which is responsible for degradation of cGMP in the corpus cavernosum f 14 8 1 0 1 1 9 NA 10 3 InChI=1S/C23H26ClN7O3/c1-34-19-6-5-15(10-18(19)24)11-27-21-17(22(33)28-13-20-25-7-3-8-26-20)12-29-23(30-21)31-9-2-4-16(31)14-32/h3,5-8,10,12,16,32H,2,4,9,11,13-14H2,1H3,(H,28,33)(H,27,29,30)/t16-/m0/s1 COC1=C(Cl)C=C(CNC2=NC(=NC=C2C(=O)NCC2=NC=CC=N2)N2CCC[C@H]2CO)C=C1 24 1 WEAJZXNPAWBCOA-INIZCTEOSA-N ONP 4027 C3H7NO2 89.094 4306 -3.12 0.7 302-72-7 63.32 0 DL-Alanine " -INDIGO-08151712122D 6 5 0 0 0 0 0 0 0 0999 V2000 -4.3313 -0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6168 -0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9023 -0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6168 0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1878 -0.3241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9023 -1.5616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 M END " f 0 2 1 0 0 1 1 NA 3 2 InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6) CC(N)C(O)=O 1 QNAYBMKLOCPYGJ-UHFFFAOYSA-N 5601 5397 1299440-37-1 inebilizumab -zumab " Mrv2001 12032017440D 0 0 0 0 0 999 V3000 M V30 BEGIN CTAB M V30 COUNTS 0 0 0 0 0 M V30 BEGIN ATOM M V30 END ATOM M V30 END CTAB M END " Inebilizumab-cdon is a CD19-directed humanized afucosylated IgG1 monoclonal antibody produced by recombinant DNA technology in Chinese hamster ovary (CHO) cell suspension culture. The precise mechanism by which inebilizumab-cdon exerts its therapeutic effects in NMOSD is unknown but is presumed to involve binding to CD19, a cell surface antigen presents on pre-B and mature B lymphocytes. Following cell surface binding to B lymphocytes, inebilizumab-cdon results in antibody-dependent cellular cytolysis (ADCC). f NA 4888 5104 1338-54-1 undecoylium chloride iodine f NA 4863 5083 1143503-69-8 ixekizumab 2 -zumab A humanized anti-interleukin 17 monoclonal antibody used for the treatment of PSORIASIS. f NA 1 4864 5084 1270012-74-2 eftrenonacog alfa -nonacog consists of factor IX fused to the Fc fragment of human IgG1 f NA 5631 C17H16N4O4 340.339 5427 0.94 -3.29 1262132-81-9 116.82 0 enarodustat -dustat " -INDIGO-07192114522D 25 27 0 0 0 0 0 0 0 0999 V2000 0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4584 -1.6680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2788 -1.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6144 -2.3355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 17 22 4 0 0 0 0 14 23 1 0 0 0 0 23 24 2 0 0 0 0 8 24 1 0 0 0 0 24 25 1 0 0 0 0 M END " Enarodustat is an orally active inhibitor of hypoxia inducible factor-proly hydroxylase (HIF-PH) being developed for the treatment of anaemia associated with chronic kidney disease (CKD). f 6 4 7 0 0 3 6 NA 8 4 InChI=1S/C17H18N4O4/c22-13-8-12(7-6-11-4-2-1-3-5-11)21-16(19-10-20-21)15(13)17(25)18-9-14(23)24/h1-5,8,10,12,22H,6-7,9H2,(H,18,25)(H,19,20)(H,23,24) OC(=O)CNC(=O)C1=C2N=CNN2C(CCC2=CC=CC=C2)C=C1O 21 DQTXKMATEZTTTQ-UHFFFAOYSA-N 4070 C22H33N3O3 387.524 4345 4388-82-3 75.27 barbexaclone barb- f NA 5634 C30H26F4N6O 562.573 5430 3.84 -5.37 1809010-50-1 108.76 2 berotralstat -stat " -INDIGO-07192114522D 41 45 0 0 1 0 0 0 0 0999 V2000 -1.4289 -2.1263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2539 -2.1263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 -1.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 -0.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 -0.1743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 0.6507 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4125 1.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 1.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 2.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0164 1.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0164 1.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 0.6507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7309 2.3007 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 3.1257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0164 3.5382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7309 3.1257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0164 4.3632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3490 4.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6039 5.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 5.6327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6839 4.8481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4685 4.5931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0816 5.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8662 4.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0377 4.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4247 3.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6400 3.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5962 2.7243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3808 2.4693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1190 6.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3659 6.9676 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7865 6.7851 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5484 5.8152 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 1.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5559 0.6507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2704 1.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2704 1.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5559 2.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 1.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5559 3.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5559 3.9507 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 5 1 6 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 10 13 1 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 17 21 4 0 0 0 0 21 22 1 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 22 27 4 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 19 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 6 34 1 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 36 37 4 0 0 0 0 37 38 4 0 0 0 0 38 39 4 0 0 0 0 34 39 4 0 0 0 0 38 40 1 0 0 0 0 40 41 3 0 0 0 0 M END " Berotralstat is a plasma kallikrein inhibitor that binds to plasma kallikrein and inhibits its proteolytic activity. Plasma kallikrein is a protease that cleaves high-molecular-weight-kininogen (HMWK) to generate cleaved HMWK (cHMWK) and bradykinin, a potent vasodilator that increases vascular permeability resulting in swelling and pain associated with HAE. In patients with HAE due to C1-inhibitor (C1-INH) deficiency or dysfunction, normal regulation of plasma kallikrein activity is not present, which leads to uncontrolled increases in plasma kallikrein activity and results in angioedema attacks. Berotralstat decreases plasma kallikrein activity to control excess bradykinin generation in patients with HAE. f 21 7 1 1 4 1 10 NA 7 3 InChI=1S/C30H26F4N6O/c31-24-10-9-22(28(37-17-18-7-8-18)21-5-1-3-19(11-21)15-35)13-25(24)38-29(41)26-14-27(30(32,33)34)39-40(26)23-6-2-4-20(12-23)16-36/h1-6,9-14,18,28,37H,7-8,16-17,36H2,(H,38,41)/t28-/m1/s1 C1CC1CN[C@@H](C2=CC(=C(C=C2)F)NC(=O)C3=CC(=NN3C4=CC=CC(=C4)CN)C(F)(F)F)C5=CC=CC(=C5)C#N 28 UXNXMBYCBRBRFD-MUUNZHRXSA-N ONP 4028 C84H76O40 1725.492 4307 104428-88-8 sennosides 414 Medications derived from SENNA EXTRACT that are used to treat CONSTIPATION. f NA 409 4051 C8H9ClO2 172.61 4328 2.04 -1.52 1892-43-9 29.46 0 2-(4-chlorphenoxy)-ethanol " -INDIGO-08151712122D 11 11 0 0 0 0 0 0 0 0999 V2000 0.3562 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4995 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.3869 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 M END " f 6 2 0 0 1 0 3 NA 2 1 InChI=1S/C8H9ClO2/c9-7-1-3-8(4-2-7)11-6-5-10/h1-4,10H,5-6H2 OCCOC1=CC=C(Cl)C=C1 6 GEGSSUSEWOHAFE-UHFFFAOYSA-N 4029 C28H31NO2 413.561 4308 6.71 -6.02 180916-16-9 32.7 1 lasofoxifene -oxifene " -INDIGO-08151712122D 33 37 0 0 0 0 0 0 0 0999 V2000 -3.5652 -3.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2796 -3.9482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2796 -4.7732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5652 -5.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8507 -4.7732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8507 -3.9482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5652 -6.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8507 -6.4233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1362 -6.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1362 -5.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4218 -4.7732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4218 -6.4232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7073 -5.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0072 -4.7732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0072 -3.9482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7073 -3.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4218 -3.9482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4218 -7.2482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7073 -7.6608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0072 -7.2483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0072 -6.4233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7073 -6.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9941 -3.5357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7217 -3.5357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4361 -3.9482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1506 -3.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8651 -3.9482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9513 -4.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7583 -4.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1708 -4.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6188 -3.6127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1362 -4.3607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4218 -5.5983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 7 8 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 4 7 1 0 0 0 0 10 5 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 11 13 2 0 0 0 0 11 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 12 18 2 0 0 0 0 12 22 1 0 0 0 0 2 23 1 0 0 0 0 15 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 27 28 1 0 0 0 0 27 31 1 0 0 0 0 10 32 1 0 0 0 0 9 33 1 0 0 0 0 M END " a SERM whose biological actions are largely mediated through binding to estrogen receptors, this binding results in the activation of some estrogenic pathways and a blockade of others, Lasofoxifene produces tissue and cell-specific effects in estrogen-responsive tissues t 18 10 0 0 0 0 6 NA 3 1 InChI=1S/C28H31NO2/c30-24-11-15-27-23(20-24)10-14-26(21-6-2-1-3-7-21)28(27)22-8-12-25(13-9-22)31-19-18-29-16-4-5-17-29/h1-3,6-9,11-13,15,20,26,28,30H,4-5,10,14,16-19H2 OC1=CC=C2C(C(CCC2=C1)C1=CC=CC=C1)C1=CC=C(OCCN2CCCC2)C=C1 26 GXESHMAMLJKROZ-UHFFFAOYSA-N 4030 C62H89CoN13O15P 1346.377 4309 13422-51-0 508.94 hydroxocobalamin 1 Injectable form of VITAMIN B 12 that has been used therapeutically to treat VITAMIN B 12 DEFICIENCY. f NA 1 4031 C13H18N2O3 250.298 4310 0.39 -2.73 175481-36-4 67.43 0 lacosamide 15 " -INDIGO-08151712122D 18 18 0 0 0 0 0 0 0 0999 V2000 -1.0727 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.9734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3562 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 7 4 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 1 0 0 0 7 12 1 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 M END " a functionalized amino acid, selectively enhances slow inactivation of voltage-gated sodium channels, resulting in stabilization of hyperexcitable neuronal membranes and inhibition of repetitive neuronal firing, indicated for partial-onset seizures f 6 5 2 0 0 2 6 NA 5 2 InChI=1S/C13H18N2O3/c1-10(16)15-12(9-18-2)13(17)14-8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,14,17)(H,15,16)/t12-/m1/s1 COC[C@@H](NC(C)=O)C(=O)NCC1=CC=CC=C1 10 6 VPPJLAIAVCUEMN-GFCCVEGCSA-N OFP 4032 C27H58N2O3 458.772 4311 8.57 -5.43 6818-37-7 67.17 1 olaflur " -INDIGO-08151712122D 32 31 0 0 0 0 0 0 0 0999 V2000 -3.9281 -1.9722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6422 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2141 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9281 -1.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3582 -1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2141 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0722 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -1.1477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7863 -1.9722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0720 -1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5003 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7863 -1.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2143 -1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5003 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9283 -2.3855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2143 -1.1477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7840 -1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4980 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2121 -1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9261 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6401 -1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3541 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 -1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7822 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4983 -1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2123 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9262 -1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 M END " cariostatic agent f 0 27 0 0 0 0 27 NA 5 3 InChI=1S/C27H58N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-28(22-25-30)20-18-21-29(23-26-31)24-27-32/h30-32H,2-27H2,1H3 CCCCCCCCCCCCCCCCCCN(CCO)CCCN(CCO)CCO 0 KRZCNRGNPAESDC-UHFFFAOYSA-N 4080 C19H26O3 302.414 4354 4.68 -4.18 28434-00-6 43.37 0 bioallethrin " -INDIGO-08151712122D 22 23 0 0 0 0 0 0 0 0999 V2000 2.8719 -2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5868 -2.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1570 -2.0341 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3017 -2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5868 -1.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3253 -2.0341 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7412 -1.3192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6104 -2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4561 -0.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1574 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 -2.0341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6104 -3.2714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8194 -2.4458 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4728 -1.9399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0877 -3.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4728 -1.1144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1570 -2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9194 -3.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8719 -2.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4049 -3.8859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5868 -2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3017 -2.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 1 1 6 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 1 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 13 11 1 1 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 M END " Synthetic analogs of the naturally occurring insecticides cinerin, jasmolin, and pyrethrin. (From Merck Index, 11th ed) f 0 11 8 0 0 2 6 NA 3 0 InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16+,17+/m1/s1 CC(C)=C[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(CC=C)=C2C)C1(C)C 13 ZCVAOQKBXKSDMS-PVAVHDDUSA-N 4033 C8H11NO 137.182 4312 1.64 0.13 619-60-3 23.47 0 4-dimethylaminophenol " -INDIGO-08151712122D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.7089 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4234 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4234 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7089 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9945 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9945 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1379 -1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2800 -0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2800 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4345 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 M END " in combination with SODIUM NITRITE antagonizes experimental cyanide poisoning; RN given refers to parent cpd f 6 2 0 0 0 0 1 NA 2 1 InChI=1S/C8H11NO/c1-9(2)7-3-5-8(10)6-4-7/h3-6,10H,1-2H3 CN(C)C1=CC=C(O)C=C1 6 JVVRCYWZTJLJSG-UHFFFAOYSA-N 4059 C33H41ClN4O4 593.17 4335 17449-96-6 clofezone was MH 1975-92 (see under PHENYLBUTAZONE 1975-90); use PHENYLBUTAZONE to search CLOFEZONE 1975-92; an analgesic & antipyretic with anti-inflammatory properties used in treatment of rheumatism f NA 4035 C9H15NO2 169.224 4314 0.74 0.13 827-61-2 29.54 0 aceclidine -clidine " -INDIGO-08151712122D 12 13 0 0 0 0 0 0 0 0999 V2000 0.3543 -2.3959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3604 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7856 -2.3959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -1.1590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3604 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3699 -1.8061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -0.7372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8355 -1.3597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 M END " cholinomimetic used to reduce intraocular pressure in glaucoma t 0 8 1 0 0 1 2 NA 3 0 InChI=1S/C9H15NO2/c1-7(11)12-9-6-10-4-2-8(9)3-5-10/h8-9H,2-6H2,1H3 CC(=O)OC1CN2CCC1CC2 11 WRJPSSPFHGNBMG-UHFFFAOYSA-N 4037 C6H11Cl3N2O4 281.51 4316 17427-14-4 acetylglycinamide chloral hydrate f NA 4038 C27H25ClN6 468.99 4317 69235-50-3 55.92 euflavine -crine 3,6-Diamino-10-methylacridinium chloride mixt. with 3,6-acridinediamine. Fluorescent dye used as a local antiseptic and also as a biological stain. It intercalates into nucleic acids thereby inhibiting bacterial and viral replication. f NA 4039 C24H25ClFN5O3 485.94 4318 4.34 -4.58 850140-72-6 88.61 0 afatinib 3 -tinib " -INDIGO-08151712122D 34 37 0 0 0 0 0 0 0 0999 V2000 1.7769 -3.3143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7769 -2.4893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4914 -3.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0645 -2.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4893 -2.0738 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4914 -4.5508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2079 -3.3143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0645 -1.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3521 -2.4893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4893 -1.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2079 -4.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9203 -3.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3521 -0.8270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7769 -0.8270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -2.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2079 -5.7893 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9203 -4.5508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -1.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -2.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6347 -4.9643 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0748 -0.8291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -3.3225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -1.2426 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7810 -3.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 -3.7360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0574 -2.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4443 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4955 -3.3225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8885 -2.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1260 -1.2426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2099 -3.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9244 -3.3225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6368 -3.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9244 -2.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 14 2 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 23 21 1 1 0 0 0 23 26 1 0 0 0 0 23 27 1 0 0 0 0 24 28 2 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 M END " A quinazoline and butenamide derivative that acts as a tyrosine kinase inhibitor of epidermal growth factor receptors (ERBB RECEPTORS) and is used in the treatment of metastatic NON-SMALL CELL LUNG CANCER. f 14 7 3 0 2 1 8 NA 8 2 InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1 CN(C)C\C=C\C(=O)NC1=CC2=C(C=C1O[C@H]1CCOC1)N=CN=C2NC1=CC(Cl)=C(F)C=C1 24 1 ULXXDDBFHOBEHA-CWDCEQMOSA-N ONP 4040 C8H15N3O4 217.225 4319 -4.12 -1.23 39537-23-0 135.51 0 alanyl glutamine " -INDIGO-08151712122D 15 14 0 0 0 0 0 0 0 0999 V2000 0.7149 -1.9747 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7149 -3.1362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0082 -3.5377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7211 -3.1239 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0082 -4.3632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4441 -3.5233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7211 -2.2983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 9 5 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 6 0 0 0 11 14 1 0 0 0 0 11 15 2 0 0 0 0 M END " f 0 5 3 0 0 3 6 NA 7 4 InChI=1S/C8H15N3O4/c1-4(9)7(13)11-5(8(14)15)2-3-6(10)12/h4-5H,2-3,9H2,1H3,(H2,10,12)(H,11,13)(H,14,15)/t4-,5-/m0/s1 C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(O)=O 4 HJCMDXDYPOUFDY-WHFBIAKZSA-N 4061 C22H22N2O4 378.428 4337 3.35 -3.88 177036-94-1 81.54 0 ambrisentan 18 -entan " -INDIGO-08151712122D 28 30 0 0 0 0 0 0 0 0999 V2000 -0.9519 -2.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2375 -2.9397 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9519 -1.7012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6664 -2.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9079 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4790 -2.5262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2375 -3.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2375 -1.2897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3788 -2.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6664 -3.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9079 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6203 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1935 -2.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4790 -4.1761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9519 -4.1761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0953 -2.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3788 -4.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6203 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3368 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9059 -2.5262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1935 -3.7647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0953 -3.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3368 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6224 -2.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9059 -4.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3368 -2.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6224 -3.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9059 -5.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 6 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 2 0 0 0 0 9 16 1 0 0 0 0 10 17 2 0 0 0 0 11 18 1 0 0 0 0 12 19 2 0 0 0 0 13 20 1 0 0 0 0 13 21 2 0 0 0 0 16 22 2 0 0 0 0 17 22 1 0 0 0 0 18 23 2 0 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 M END " an endothelin receptor antagonist that is selective for the endothelin type-A (ETA) receptor f 16 5 1 0 0 1 7 NA 6 1 InChI=1S/C22H22N2O4/c1-15-14-16(2)24-21(23-15)28-19(20(25)26)22(27-3,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-14,19H,1-3H3,(H,25,26)/t19-/m1/s1 COC([C@H](OC1=NC(C)=CC(C)=N1)C(O)=O)(C1=CC=CC=C1)C1=CC=CC=C1 19 9 OUJTZYPIHDYQMC-LJQANCHMSA-N OFP 4045 C30H24N4O8 568.542 4322 5 -4.91 863031-21-4 139.57 2 azilsartan medoxomil -sartan " -INDIGO-08151712122D 42 47 0 0 0 0 0 0 0 0999 V2000 1.3450 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6305 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0594 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8004 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6305 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0594 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7739 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8004 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5128 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3429 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0839 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7739 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4883 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5128 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5128 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2293 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3429 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4883 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2293 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2273 -4.8620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7984 -4.8620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0574 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2028 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9418 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9152 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2028 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6562 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6317 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9152 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9152 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3113 -4.3563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9244 -5.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6317 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5703 -3.7156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2335 -3.7156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9930 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4515 -6.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7555 -5.6338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3021 -4.4874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4710 -4.4874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7770 -4.6061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7750 -5.1629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 11 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 12 18 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 15 21 2 0 0 0 0 16 19 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 20 24 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 26 30 2 0 0 0 0 27 31 1 0 0 0 0 27 32 2 0 0 0 0 28 33 2 0 0 0 0 29 34 1 0 0 0 0 29 35 2 0 0 0 0 30 33 1 0 0 0 0 31 36 1 0 0 0 0 32 37 1 0 0 0 0 32 38 1 0 0 0 0 34 39 1 0 0 0 0 35 40 1 0 0 0 0 36 38 1 0 0 0 0 36 41 2 0 0 0 0 39 40 1 0 0 0 0 39 42 2 0 0 0 0 M END " an angiotensin type 1 receptor blocker; receptor blocker f 19 5 6 0 0 4 10 NA 12 1 InChI=1S/C30H24N4O8/c1-3-38-28-31-23-10-6-9-22(27(35)39-16-24-17(2)40-30(37)41-24)25(23)34(28)15-18-11-13-19(14-12-18)20-7-4-5-8-21(20)26-32-29(36)42-33-26/h4-14H,3,15-16H2,1-2H3,(H,32,33,36) CCOC1=NC2=CC=CC(C(=O)OCC3=C(C)OC(=O)O3)=C2N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NOC(=O)N1 36 QJFSABGVXDWMIW-UHFFFAOYSA-N ONP 4046 CH4N2O 61.048 4323 -1.66 0.84 58069-82-2 69.11 0 UREA C-13 2 " -INDIGO-08151712122D 4 3 0 0 0 0 0 0 0 0999 V2000 -1.4437 -0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7293 0.3536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1582 0.3536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4437 -0.8839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 M ISO 1 1 13 M END " f 0 0 1 0 0 1 0 NA 3 2 InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)/i1+1 N[13C](N)=O 1 2 XSQUKJJJFZCRTK-OUBTZVSYSA-N 4047 (H2N)a()b(C15H31ClN3O)n(ClH)n(ClH)n(ClH)n 4324 52757-95-6 sevelamer 10 -mer A polymeric amine that binds phosphate and is used to treat HYPERPHOSPHATEMIA in patients with kidney disease. f NA 8 4048 AlH24KO20S2 474.37 4325 7784-24-9 alum f NA 4049 C21H19ClFNO4S 435.89 4326 3.87 -5.01 571170-77-9 76.37 0 laropiprant -piprant " -INDIGO-08151712122D 29 32 0 0 0 0 0 0 0 0999 V2000 -0.7165 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -3.6234 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7124 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -2.3869 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8598 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7319 -1.6705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3204 -2.3869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8557 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -0.7370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -4.8619 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8557 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 11 5 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 10 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 1 0 0 0 11 19 1 0 0 0 0 12 20 2 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 15 23 2 0 0 0 0 15 24 2 0 0 0 0 16 21 2 0 0 0 0 17 19 1 0 0 0 0 18 25 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 25 28 1 0 0 0 0 25 29 2 0 0 0 0 M END " a potent orally active human prostaglandin D(2) receptor 1 antagonist f 14 6 1 0 2 1 5 NA 5 1 InChI=1S/C21H19ClFNO4S/c1-29(27,28)18-10-15(23)9-17-16-7-4-13(8-19(25)26)20(16)24(21(17)18)11-12-2-5-14(22)6-3-12/h2-3,5-6,9-10,13H,4,7-8,11H2,1H3,(H,25,26)/t13-/m1/s1 CS(=O)(=O)C1=C2N(CC3=CC=C(Cl)C=C3)C3=C(CC[C@@H]3CC(O)=O)C2=CC(F)=C1 23 NXFFJDQHYLNEJK-CYBMUJFWSA-N 4909 5126 329042-31-1 omega-3-carboxylic acids Fish oil-derived free fatty acids including multiple omega-3 fatty acids, eicosapentaenoic acid [EPA] and docosahexaenoic acid [DHA] being the most abundant. The mechanism of action of omega-3-carboxylic acids is not completely understood. Potential mechanisms of action include inhibition of acyl-CoA:1,2-diacylglycerol acyltransferase, increased mitochondrial and peroxisomal beta-oxidation in the liver, decreased lipogenesis in the liver, and increased plasma lipoprotein lipase activity. Omega-3-carboxylic acids may reduce the synthesis of triglycerides in the liver because EPA and DHA are poor substrates for the enzymes responsible for TG synthesis, and EPA and DHA inhibit esterification of other fatty acids. f NA 5633 C44H58GaN6O17 1010.902 5429 -13.56 -5.15 1906894-20-9 319.59 3 gallium (68Ga) gozetotide " -INDIGO-07192114522D 69 68 0 0 1 0 0 0 0 0999 V2000 -6.4302 -4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -7.0125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -6.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -7.0125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.7171 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -6.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -6.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -7.0125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.2894 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -5.7750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -6.1875 0.0000 Ga 0 0 0 0 0 0 0 0 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 25 29 1 6 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 33 32 1 1 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 33 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 5 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 4 0 0 0 0 49 50 4 0 0 0 0 50 51 4 0 0 0 0 51 52 4 0 0 0 0 52 53 4 0 0 0 0 48 53 4 0 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 56 58 1 0 0 0 0 49 59 1 0 0 0 0 46 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 61 63 1 0 0 0 0 43 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 65 67 1 0 0 0 0 4 68 1 0 0 0 0 M CHG 6 1 1 59 -1 63 -1 67 -1 68 -1 69 3 M ISO 1 69 68 M END " Ga-68 PSMA-11 is a radioactive diagnostic agent indicated for positron emission tomography (PET) of prostate-specific membrane antigen (PSMA) positive lesions in men with prostate cancer. Ga-68 PSMA-11 binds to cells that express PSMA, including malignant prostate cancer cells, which usually overexpress PSMA. f 12 23 9 0 0 9 35 NA 23 8 InChI=1S/C44H62N6O17.Ga/c51-34-13-8-28(22-30(34)24-49(26-40(59)60)20-21-50(27-41(61)62)25-31-23-29(9-14-35(31)52)11-16-38(55)56)10-15-37(54)46-18-4-1-2-7-36(53)45-19-5-3-6-32(42(63)64)47-44(67)48-33(43(65)66)12-17-39(57)58;/h8-9,13-14,22-23,32-33,51-52H,1-7,10-12,15-21,24-27H2,(H,45,53)(H,46,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H2,47,48,67);/q;+3/p-3/t32-,33-;/m0./s1/i;1-2 [H+].C1=CC(=C(C=C1CCC(=O)NCCCCCC(=O)NCCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)CN(CCN(CC2=C(C=CC(=C2)CCC(=O)O)[O-])CC(=O)[O-])CC(=O)[O-])[O-].[68Ga+3] 21 AEBYHKKMCWUMKX-LNTZDJBBSA-K ONP 4053 C58H66N10O9 1047.227 4329 6.74 -5.71 396091-73-9 281.2 4 pasireotide 16 -tide " -INDIGO-08151712122D 77 84 0 0 0 0 0 0 0 0999 V2000 -1.6368 -2.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8124 -2.4561 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8364 -2.5188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7151 -1.1222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9450 0.3370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7038 0.3997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4273 -3.1858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3971 -3.2171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7822 -3.9467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6609 -2.5501 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0459 -3.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8703 -3.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3802 -2.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1546 -2.9471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1233 -3.7715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3296 -3.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1275 -4.7963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7192 -5.3713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5129 -5.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7150 -4.3464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1002 -1.8518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9246 -1.8832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0761 -3.1231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0218 -1.6952 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8217 -1.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8767 -0.6700 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1964 -0.4426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5825 -0.9969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5750 -0.2307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3046 -0.6157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3360 -1.4401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0029 -0.1764 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7325 -0.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4308 -0.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1605 -0.5072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8666 -3.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7453 -5.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9209 -5.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4816 -4.6137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6910 -3.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1304 -4.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3654 4.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7505 5.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9600 6.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5749 5.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3112 6.1426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6962 6.8723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5206 6.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7694 0.3057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2426 0.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4182 0.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9789 -0.4553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1545 -0.4239 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5063 0.8787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6819 0.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2087 1.0040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2645 1.0980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5410 4.6834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6142 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2102 2.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5953 3.2555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1560 3.9538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9992 1.7649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6684 3.9225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0535 3.1928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5599 1.0666 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6496 1.8276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9676 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9133 1.1606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7377 1.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1770 0.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0014 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3865 1.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9472 1.9529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1228 1.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5282 0.4310 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7920 -0.2360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 8 3 1 0 0 0 0 21 4 1 0 0 0 0 49 5 1 0 0 0 0 57 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 3 1 1 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 10 21 1 0 0 0 0 21 22 2 0 0 0 0 1 23 2 0 0 0 0 24 1 1 6 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 24 25 1 0 0 0 0 24 28 1 0 0 0 0 26 29 1 1 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 28 68 1 0 0 0 0 7 36 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 40 41 2 0 0 0 0 37 41 1 0 0 0 0 39 36 2 0 0 0 0 36 40 1 0 0 0 0 58 42 1 0 0 0 0 42 43 1 0 0 0 0 44 45 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 44 48 2 0 0 0 0 45 43 2 0 0 0 0 43 46 1 0 0 0 0 54 55 1 0 0 0 0 55 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 4 1 6 0 0 0 53 49 1 0 0 0 0 49 56 2 0 0 0 0 66 5 1 6 0 0 0 66 63 1 0 0 0 0 63 59 1 0 0 0 0 59 60 2 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 62 58 1 0 0 0 0 62 64 1 0 0 0 0 64 65 2 0 0 0 0 59 65 1 0 0 0 0 66 57 1 0 0 0 0 57 67 2 0 0 0 0 76 6 1 6 0 0 0 76 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 2 0 0 0 0 71 72 1 0 0 0 0 72 73 2 0 0 0 0 73 74 1 0 0 0 0 74 75 2 0 0 0 0 70 75 1 0 0 0 0 76 68 1 0 0 0 0 68 77 2 0 0 0 0 M END " a somatostatin analog with pharmacologic properties mimicking those of the natural hormone somatostatin binds and activates the SSTRs resulting in inhibition of ACTH secretion, which leads to decreased cortisol secretion f 32 19 7 0 0 7 18 NA 19 9 InChI=1S/C58H66N10O9/c59-27-13-12-22-46-52(69)64-47(30-38-23-25-42(26-24-38)76-36-39-16-6-2-7-17-39)53(70)66-49(31-37-14-4-1-5-15-37)57(74)68-35-43(77-58(75)61-29-28-60)33-50(68)55(72)67-51(40-18-8-3-9-19-40)56(73)65-48(54(71)63-46)32-41-34-62-45-21-11-10-20-44(41)45/h1-11,14-21,23-26,34,43,46-51,62H,12-13,22,27-33,35-36,59-60H2,(H,61,75)(H,63,71)(H,64,69)(H,65,73)(H,66,70)(H,67,72)/t43-,46+,47+,48-,49+,50+,51?/m1/s1 NCCCC[C@@H]1NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)C(NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=C(OCC3=CC=CC=C3)C=C2)NC1=O)OC(=O)NCCN)C1=CC=CC=C1 58 4 VMZMNAABQBOLAK-SLLFKNDXSA-N ONP 4054 C17H19N5O2 325.372 4330 1.91 -2.82 144675-97-8 123.13 0 pixantrone -antrone " -INDIGO-08151712122D 24 26 0 0 0 0 0 0 0 0999 V2000 -0.7144 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8598 -4.8619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4268 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4268 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8598 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 11 2 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 M END " an immunosuppressant; structure given in first source f 11 4 2 0 0 2 6 NA 7 4 InChI=1S/C17H19N5O2/c18-4-7-21-12-1-2-13(22-8-5-19)15-14(12)16(23)10-3-6-20-9-11(10)17(15)24/h1-3,6,9,21-22H,4-5,7-8,18-19H2 NCCNC1=CC=C(NCCN)C2=C1C(=O)C1=CC=NC=C1C2=O 18 PEZPMAYDXJQYRV-UHFFFAOYSA-N 4055 CHO3(C3H8N)a(C9H18N2O)c(C3H7N)b 4331 845273-93-0 sevelamer carbonate 37 -mer f NA 31 4371 H3N 17.031 4625 7664-41-7 13.59 ammonia 127 " -INDIGO-08151712122D 1 0 0 0 0 0 0 0 0 0999 V2000 -0.0884 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 M END " A colorless alkaline gas. It is formed in the body during decomposition of organic materials during a large number of metabolically important reactions. Note that the aqueous form of ammonia is referred to as AMMONIUM HYDROXIDE. f 0 0 0 0 0 0 0 NA 1 1 InChI=1S/H3N/h1H3 N 0 103 QGZKDVFQNNGYKY-UHFFFAOYSA-N 4372 C6H3N3O7 229.104 4626 1.64 -3.07 88-89-1 157.69 0 trinitrophenol 2 " -INDIGO-08151712122D 16 16 0 0 0 0 0 0 0 0999 V2000 1.4289 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -4.0370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 M CHG 6 1 1 2 -1 10 1 12 1 13 -1 16 -1 M END " used as antiseptic, astringent & stimulant for epitheliazation; structure f 6 0 0 0 0 0 3 NA 10 1 InChI=1S/C6H3N3O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H OC1=C(C=C(C=C1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O 9 2 OXNIZHLAWKMVMX-UHFFFAOYSA-N 4373 C49H62N10O16S3 1143.27 4627 -6.94 -5.41 25126-32-3 426.8 3 sincalide 2 " -INDIGO-08151712122D 79 82 0 0 0 0 0 0 0 0999 V2000 13.2768 0.5384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0879 -4.2667 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.6915 0.0807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3689 2.1400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3505 1.2248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5302 1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1983 4.1994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6731 2.1400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8713 2.9409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5118 0.1951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1891 2.2545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2952 -4.4956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3167 -5.0594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8590 -3.4741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2860 -0.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8805 -4.0379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4750 -1.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0694 -2.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8713 -3.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0786 -3.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6731 -0.8345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4842 -2.6650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6823 -1.8642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0786 -0.2625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.0879 -1.2922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3044 0.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9081 -1.1778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7007 -0.9489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8989 -0.1481 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9173 -2.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7100 -1.9786 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.5026 1.2248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9818 2.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3781 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5854 0.8816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3873 0.0807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9910 1.4536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5762 1.9112 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1799 3.2841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9634 1.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3597 3.1697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9541 2.5977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7560 1.7968 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9726 3.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5670 2.9409 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7652 0.7672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1431 1.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5394 0.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7468 -0.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0958 0.3587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4126 -0.1039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6414 -0.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4660 -0.9238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8546 -1.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4187 -2.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5941 -2.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2055 -1.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7376 0.8816 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3413 2.2545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0694 0.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0602 1.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2584 2.5977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0510 2.8265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6639 3.1697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2676 1.5680 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.6639 0.1951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1247 0.5384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9173 0.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9265 -0.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7928 3.6273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1980 2.5977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7925 3.1697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5851 2.9409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1796 3.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9814 4.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1888 4.5426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5943 3.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5947 2.8265 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5854 3.8562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9 8 1 0 0 0 0 60 1 1 0 0 0 0 15 3 1 0 0 0 0 26 10 1 0 0 0 0 67 6 1 0 0 0 0 33 11 1 0 0 0 0 70 7 1 0 0 0 0 47 5 1 0 0 0 0 40 4 1 0 0 0 0 16 2 1 0 0 0 0 2 12 2 0 0 0 0 2 13 2 0 0 0 0 2 14 1 0 0 0 0 24 1 1 1 0 0 0 24 21 1 0 0 0 0 21 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 16 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 17 23 1 0 0 0 0 24 15 1 0 0 0 0 15 25 2 0 0 0 0 30 31 1 0 0 0 0 31 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 3 1 1 0 0 0 29 26 1 0 0 0 0 26 32 2 0 0 0 0 38 4 1 1 0 0 0 38 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 38 33 1 0 0 0 0 33 39 2 0 0 0 0 44 45 1 0 0 0 0 45 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 5 1 6 0 0 0 43 40 1 0 0 0 0 40 46 2 0 0 0 0 58 6 1 1 0 0 0 58 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 49 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 52 57 1 0 0 0 0 58 47 1 0 0 0 0 47 59 2 0 0 0 0 65 8 1 1 0 0 0 65 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 62 64 2 0 0 0 0 65 60 1 0 0 0 0 60 66 2 0 0 0 0 10 68 1 0 0 0 0 68 67 1 0 0 0 0 67 69 2 0 0 0 0 78 11 1 1 0 0 0 78 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 2 0 0 0 0 73 74 1 0 0 0 0 74 75 2 0 0 0 0 75 76 1 0 0 0 0 76 77 2 0 0 0 0 72 77 1 0 0 0 0 78 70 1 0 0 0 0 70 79 2 0 0 0 0 M END " An octapeptide hormone present in the intestine and brain. When secreted from the gastric mucosa, it stimulates the release of bile from the gallbladder and digestive enzymes from the pancreas. f 20 19 10 0 0 10 33 NA 26 13 InChI=1S/C49H62N10O16S3/c1-76-18-16-34(55-47(69)37(58-44(66)32(50)23-41(61)62)21-28-12-14-30(15-13-28)75-78(72,73)74)45(67)53-26-40(60)54-38(22-29-25-52-33-11-7-6-10-31(29)33)48(70)56-35(17-19-77-2)46(68)59-39(24-42(63)64)49(71)57-36(43(51)65)20-27-8-4-3-5-9-27/h3-15,25,32,34-39,52H,16-24,26,50H2,1-2H3,(H2,51,65)(H,53,67)(H,54,60)(H,55,69)(H,56,70)(H,57,71)(H,58,66)(H,59,68)(H,61,62)(H,63,64)(H,72,73,74)/t32-,34-,35-,36-,37-,38-,39-/m0/s1 CSCC[C@H](NC(=O)[C@H](CC1=CC=C(OS(O)(=O)=O)C=C1)NC(=O)[C@@H](N)CC(O)=O)C(=O)NCC(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O 42 2 IZTQOLKUZKXIRV-YRVFCXMDSA-N OFP 4056 C3H8O 60.096 4332 0.29 0.81 71-23-8 20.23 0 propanol " -INDIGO-08151712122D 4 3 0 0 0 0 0 0 0 0999 V2000 -5.4509 -2.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7364 -2.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0220 -2.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3075 -2.1509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 M END " A colorless liquid made by oxidation of aliphatic hydrocarbons that is used as a solvent and chemical intermediate. f 0 3 0 0 0 0 1 NA 1 1 InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3 CCCO 0 BDERNNFJNOPAEC-UHFFFAOYSA-N 4057 C25H46N4O4 466.667 4333 8015-51-8 prethcamide mixture of cropropamide & crotethamide used as respiratory stimulant & analgesic; major descriptor (66-85); on-line search AMINOBUTYRIC ACIDS (66-85); Index Medicus search PRETHCAMIDE (66-85) f NA 4058 C30H34N2O3 470.613 4334 7.15 -5.92 198481-32-2 57.86 1 bazedoxifene 3 -oxifene " -INDIGO-08151712122D 35 39 0 0 0 0 0 0 0 0999 V2000 1.0727 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -6.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -6.9235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -7.3370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -6.9235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0789 -7.3227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2611 -8.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5927 -6.6779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0062 -8.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4177 -6.6779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7473 -8.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9336 -7.3227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 2 0 0 0 0 12 19 2 0 0 0 0 13 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 17 22 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 34 35 1 0 0 0 0 M END " an estrogen agonist/antagonist that acts as an agonist in some estrogen-sensitive tissues and an antagonist in others f 20 10 0 0 0 0 7 NA 5 2 InChI=1S/C30H34N2O3/c1-22-28-20-26(34)12-15-29(28)32(30(22)24-8-10-25(33)11-9-24)21-23-6-13-27(14-7-23)35-19-18-31-16-4-2-3-5-17-31/h6-15,20,33-34H,2-5,16-19,21H2,1H3 CC1=C(N(CC2=CC=C(OCCN3CCCCCC3)C=C2)C2=C1C=C(O)C=C2)C1=CC=C(O)C=C1 26 3 UCJGJABZCDBEDK-UHFFFAOYSA-N ONP 4918 5135 143831-71-4 dornase alfa 1 -ase "A recombinant human deoxyribonuclease I (rhDNAse) with selective DNA cleaving activity. Upon intrapleural administration, dornase alfa catalyzes the degradation of extracellular DNA in airway secretions, which can reduce their viscosity. Thus, dornase alfa may both promote the clearing of airway mucus and improve pulmonary function. " f NA 1 4060 C5H7N3 109.132 4336 0.39 0.16 54-96-6 64.93 0 amifampridine 2 " -INDIGO-08151712122D 8 8 0 0 0 0 0 0 0 0999 V2000 -1.0727 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 M END " 4-Aminopyridine derivative that acts as a POTASSIUM CHANNEL blocker to increase release of ACETYLCHOLINE from nerve terminals. It is used in the treatment of CONGENITAL MYASTHENIC SYNDROMES. f 5 0 0 0 0 0 0 NA 3 2 InChI=1S/C5H7N3/c6-4-1-2-8-3-5(4)7/h1-3H,7H2,(H2,6,8) NC1=CC=NC=C1N 6 2 OYTKINVCDFNREN-UHFFFAOYSA-N ONP 4062 C49H70N14O11 1031.186 4338 -5.05 -4.79 38027-96-2 412.13 3 angiotensinamide -tide " -INDIGO-08151712122D 75 78 0 0 0 0 0 0 0 0999 V2000 15.0583 4.5043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4638 3.9322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2749 2.7882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2933 1.8729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1135 1.7585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1320 0.8432 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9522 0.7288 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9706 -0.1864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9752 0.7595 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7171 2.9269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0675 2.5594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4546 2.9026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0491 3.4746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8417 3.2458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.8509 4.2755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6620 3.1314 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.2657 1.7585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8878 2.4449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8786 1.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6712 1.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8694 0.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6620 0.1568 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.8601 -0.6440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2657 -1.2161 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.6528 -0.8729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6804 2.2161 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.6896 3.2458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9062 1.5297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8970 3.4746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5007 2.1017 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5099 3.1314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3025 2.9026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1043 0.7288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7264 1.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9550 0.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5664 -0.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0023 -0.9421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6137 -1.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7892 -1.6972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4006 -2.4249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3532 -0.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7418 -0.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5191 1.1865 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5283 2.2161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7448 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7356 2.4449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3393 1.0721 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3485 2.1017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1412 1.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3759 -0.0314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5651 0.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5559 -0.6440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3485 -0.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6293 -1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4539 -1.6213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6827 -0.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9995 -0.3661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3577 0.1568 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3669 1.1865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7981 0.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1584 -0.0417 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7698 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3418 -1.3639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0840 -1.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2606 1.3836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0774 2.1847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2080 1.5606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6706 0.8775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3102 0.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7728 -0.5478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5957 -0.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9560 0.2534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4935 0.9365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6149 1.5016 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9003 2.1257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 11 3 1 0 0 0 0 18 4 1 0 0 0 0 28 5 1 0 0 0 0 34 6 1 0 0 0 0 45 7 1 0 0 0 0 51 8 1 0 0 0 0 60 9 1 0 0 0 0 66 10 1 0 0 0 0 16 2 1 1 0 0 0 16 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 16 11 1 0 0 0 0 11 17 2 0 0 0 0 26 3 1 1 0 0 0 26 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 26 18 1 0 0 0 0 18 27 2 0 0 0 0 31 32 1 0 0 0 0 32 29 1 0 0 0 0 32 30 1 0 0 0 0 30 4 1 6 0 0 0 30 28 1 0 0 0 0 28 33 2 0 0 0 0 43 5 1 1 0 0 0 43 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 2 0 0 0 0 36 42 1 0 0 0 0 43 34 1 0 0 0 0 34 44 2 0 0 0 0 48 49 1 0 0 0 0 49 46 1 0 0 0 0 49 47 1 0 0 0 0 47 6 1 6 0 0 0 47 45 1 0 0 0 0 45 50 2 0 0 0 0 58 7 1 1 0 0 0 58 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 53 57 1 0 0 0 0 58 51 1 0 0 0 0 51 59 2 0 0 0 0 65 60 2 0 0 0 0 61 60 1 1 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 8 1 0 0 0 0 61 8 1 0 0 0 0 74 9 1 1 0 0 0 74 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 2 0 0 0 0 69 70 1 0 0 0 0 70 71 2 0 0 0 0 71 72 1 0 0 0 0 72 73 2 0 0 0 0 68 73 1 0 0 0 0 74 66 1 0 0 0 0 66 75 2 0 0 0 0 M END " f 15 24 10 0 0 10 28 NA 25 14 InChI=1S/C49H70N14O11/c1-26(2)39(61-42(67)33(12-8-18-55-49(52)53)57-41(66)32(50)23-38(51)65)45(70)58-34(20-29-14-16-31(64)17-15-29)43(68)62-40(27(3)4)46(71)59-35(22-30-24-54-25-56-30)47(72)63-19-9-13-37(63)44(69)60-36(48(73)74)21-28-10-6-5-7-11-28/h5-7,10-11,14-17,24-27,32-37,39-40,64H,8-9,12-13,18-23,50H2,1-4H3,(H2,51,65)(H,54,56)(H,57,66)(H,58,70)(H,59,71)(H,60,69)(H,61,67)(H,62,68)(H,73,74)(H4,52,53,55)/t32-,33-,34-,35-,36-,37-,39-,40-/m0/s1 CC(C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O 39 JYPVVOOBQVVUQV-CGHBYZBKSA-N 4081 C12H10BiK3O14 704.473 4355 57644-54-9 140.62 bismuth subcitrate 2 contains tripotassium di-citratobismuthate used in gastric & duodenal ulcer therapy; do not confuse with colloidal bismuth subnitrate f NA 2 4064 C29H32ClN5O2 518.06 4339 6.9 -4.59 74847-35-1 73.75 2 pyronaridine " -INDIGO-08151712122D 37 42 0 0 0 0 0 0 0 0999 V2000 1.0256 -4.3952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -5.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3112 -3.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3091 -5.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7380 -5.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3112 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4033 -4.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3091 -6.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4053 -5.2202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7380 -6.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4545 -5.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4033 -2.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1177 -3.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -6.8702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4053 -6.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1198 -5.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4545 -6.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1669 -5.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4033 -1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1177 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8322 -4.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1198 -6.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8343 -5.2202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1669 -6.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1177 -1.5087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8322 -2.7452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5467 -3.9837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5487 -5.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8814 -6.8702 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7994 -2.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3552 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2304 -4.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7862 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4545 -1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1864 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8834 -3.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6173 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 9 16 1 0 0 0 0 10 14 2 0 0 0 0 10 17 1 0 0 0 0 11 18 2 0 0 0 0 12 19 1 0 0 0 0 12 20 2 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 15 22 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 24 2 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 25 31 1 0 0 0 0 27 32 1 0 0 0 0 27 33 1 0 0 0 0 30 34 1 0 0 0 0 31 35 1 0 0 0 0 32 36 1 0 0 0 0 33 37 1 0 0 0 0 34 35 1 0 0 0 0 36 37 1 0 0 0 0 M END " f 18 11 0 0 1 0 7 NA 7 2 InChI=1S/C29H32ClN5O2/c1-37-26-9-8-24-28(33-26)27(23-7-6-21(30)16-25(23)32-24)31-22-14-19(17-34-10-2-3-11-34)29(36)20(15-22)18-35-12-4-5-13-35/h6-9,14-16,36H,2-5,10-13,17-18H2,1H3,(H,31,32) COC1=CC=C2N=C3C=C(Cl)C=CC3=C(NC3=CC(CN4CCCC4)=C(O)C(CN4CCCC4)=C3)C2=N1 30 DJUFPMUQJKWIJB-UHFFFAOYSA-N 4071 BaO4S 233.38 4346 7727-43-7 80.26 barium sulfate 25 A compound used as an x-ray contrast medium that occurs in nature as the mineral barite. It is also used in various manufacturing applications and mixed into heavy concrete to serve as a radiation shield. f NA 21 4065 C18H21N5O2 339.399 4340 1.27 -2.77 850649-61-5 93.67 0 alogliptin 23 -gliptin " -INDIGO-08151712122D 25 27 0 0 0 0 0 0 0 0999 V2000 0.3009 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4135 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0154 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1259 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4135 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7298 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0154 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8424 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1259 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3009 -4.8619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1259 -4.8619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7298 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4463 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7298 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8424 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8424 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4135 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1259 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7298 -1.5030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4463 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5569 -4.8619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8424 -1.1484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4135 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5569 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1259 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 11 15 1 0 0 0 0 11 18 1 0 0 0 0 12 19 3 0 0 0 0 13 20 2 0 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 22 16 1 0 0 0 0 17 23 1 0 0 0 0 22 24 1 6 0 0 0 22 25 1 0 0 0 0 23 25 1 0 0 0 0 M END " a selective, orally bioavailable inhibitor of the enzymatic activity of dipeptidyl peptidase-4 (DPP-4) that slows the inactivation of the incretin hormones, thereby increasing their bloodstream concentrations and reducing fasting and postprandial glucose concentrations in a glucose-dependent manner in patients with type 2 diabetes mellitus f 6 7 4 1 0 2 3 NA 7 1 InChI=1S/C18H21N5O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3/t15-/m1/s1 CN1C(=O)C=C(N2CCC[C@@H](N)C2)N(CC2=C(C=CC=C2)C#N)C1=O 19 7 ZSBOMTDTBDDKMP-OAHLLOKOSA-N ONP 4066 Al2MgO8Si2 262.43 4341 71205-22-6 27.69 almasilate 2 antacid containing Al-H3-O3.Mg2-O8-Si3 f NA 2 4067 C18H27NO3 305.418 4342 3.75 -4.56 25775-90-0 58.56 0 zucapsaicin " -INDIGO-08151712122D 22 22 0 0 0 0 0 0 0 0999 V2000 2.8580 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1436 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1436 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8580 -2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5725 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5725 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2870 -2.2688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2870 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0014 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4291 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7146 -1.0312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0002 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7143 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4288 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8577 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8577 -2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8577 -3.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 M END " the cis-isomer of alkyl vanillylamide f 6 9 3 0 0 1 9 NA 4 2 InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6- COC1=CC(CNC(=O)CCCC\C=C/C(C)C)=CC=C1O 9 YKPUWZUDDOIDPM-VURMDHGXSA-N 4068 C12H22O14Zn 455.67 4343 4468-02-4 141.28 zinc gluconate 7 zinc gluconate has anti-inflammatory activity; RN given refers to (D)-isomer; all RRs refers to (D)-isomer unless otherwise noted f NA 7 4072 C48H56N6O8S2 909.13 4347 1538-09-6 89.54 benzathine benzylpenicillin 12 -cillin Semisynthetic antibiotic prepared by combining the sodium salt of penicillin G with N,N'-dibenzylethylenediamine. f NA 8 4069 Cl2Zn 136.28 4344 7646-85-7 zinc chloride 30 f NA 30 4073 C12H22CaO14 430.372 4348 299-28-5 141.28 calcium gluconate 9 The calcium salt of gluconic acid. The compound has a variety of uses, including its use as a calcium replenisher in hypocalcemic states. f NA 8 4074 C6H11AuO5S 392.18 4349 12192-57-3 aurothioglucose A thioglucose derivative used as an antirheumatic and experimentally to produce obesity in animals. f NA 4078 C6HBiBr4O3 649.667 4352 3.19 -3.24 6915-57-7 38.69 1 bibrocathol " -INDIGO-08151712122D 14 15 0 0 0 0 0 0 0 0999 V2000 -0.7147 -0.7351 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.7147 -1.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4315 -1.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -2.7956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7168 -1.5581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1442 -1.5581 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.4315 -2.7956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7147 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4294 -2.7956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4294 -1.9706 0.0000 Bi 0 0 0 0 0 0 0 0 0 0 0 0 -2.1442 -3.2081 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.7147 -4.0331 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -1.5581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 11 14 1 0 0 0 0 M END " eye ointment; structure f 6 0 0 0 4 0 0 NA 3 1 InChI=1S/C6H2Br4O2.Bi.H2O/c7-1-2(8)4(10)6(12)5(11)3(1)9;;/h11-12H;;1H2/q;+3;/p-3 O[Bi]1OC2=C(O1)C(Br)=C(Br)C(Br)=C2Br 10 VTAVFIZOZUAKKE-UHFFFAOYSA-K 4079 C28H37N3O3 463.622 4353 1.95 -5.36 202189-78-4 67.59 0 bilastine -astine " -INDIGO-08151712122D 34 37 0 0 0 0 0 0 0 0999 V2000 -1.8833 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1689 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5978 -5.2734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4545 -5.6869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5978 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0267 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2620 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3102 -4.0369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8833 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0267 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7411 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9765 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8833 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1669 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7411 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4556 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1669 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4545 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4556 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4545 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2620 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9765 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6909 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6909 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4054 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4054 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1198 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1198 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8343 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7391 -2.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7391 -2.8885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4535 -1.6520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4218 -0.8475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2468 -0.8475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 29 33 1 0 0 0 0 29 34 1 0 0 0 0 M END " f 13 14 1 0 0 1 10 NA 6 1 InChI=1S/C28H37N3O3/c1-4-34-20-19-31-25-8-6-5-7-24(25)29-26(31)22-14-17-30(18-15-22)16-13-21-9-11-23(12-10-21)28(2,3)27(32)33/h5-12,22H,4,13-20H2,1-3H3,(H,32,33) CCOCCN1C(=NC2=C1C=CC=C2)C1CCN(CCC2=CC=C(C=C2)C(C)(C)C(O)=O)CC1 21 ACCMWZWAEFYUGZ-UHFFFAOYSA-N 4075 ClH4N 53.49 4350 12125-02-9 ammonium chloride 1 An acidifying agent that has expectorant and diuretic effects. Also used in etching and batteries and as a flux in electroplating. f NA 1 4082 C20H15NO4 333.343 4356 2.77 -4.22 17692-24-9 78.79 0 bisoxatin " -INDIGO-08151712122D 25 28 0 0 0 0 0 0 0 0999 V2000 0.7063 -0.7390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0082 -1.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0082 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7206 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7206 -2.3993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0082 -3.0892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 -1.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7206 -3.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7063 -3.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -3.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -1.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -2.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7206 -4.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7063 -4.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -3.6214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -2.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0082 -4.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0082 -5.5642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8558 -3.6194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 14 20 2 0 0 0 0 15 21 2 0 0 0 0 16 22 2 0 0 0 0 17 22 1 0 0 0 0 18 23 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 M END " f 18 1 1 0 0 1 2 NA 5 3 InChI=1S/C20H15NO4/c22-15-9-5-13(6-10-15)20(14-7-11-16(23)12-8-14)19(24)21-17-3-1-2-4-18(17)25-20/h1-12,22-23H,(H,21,24) OC1=CC=C(C=C1)C1(OC2=C(NC1=O)C=CC=C2)C1=CC=C(O)C=C1 24 BPKUDUSVDVLOPY-UHFFFAOYSA-N 4083 C58H73N7O17 1140.254 4357 2.8 -4.31 166663-25-8 377.42 3 anidulafungin 2 -fungin " -INDIGO-08151712122D 85 91 0 0 0 0 0 0 0 0999 V2000 3.4105 -5.1189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4105 -5.9434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3844 -5.3746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4346 -5.3746 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3583 -5.9434 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3844 -4.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4346 -4.5501 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4608 -5.9434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3342 -5.3746 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3583 -7.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3342 -4.2371 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1487 -4.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7206 -4.1368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4849 -5.3746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0482 -5.7859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0723 -7.4921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3844 -7.6476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9172 -3.6540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4849 -4.5501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4890 -5.9434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4105 -7.0789 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4890 -4.4458 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4628 -5.3746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4105 -6.2851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4346 -7.6476 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2030 -4.0346 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2250 -4.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4387 -5.9434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4346 -8.4721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4608 -7.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9170 -4.4458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2030 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6515 -5.1455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3885 -5.9434 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4849 -7.6476 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9170 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4890 -2.7988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3885 -7.0789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3623 -5.3746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4849 -8.4721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4890 -7.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9170 -1.9743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4869 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4126 -7.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3362 -7.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3362 -5.9434 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2414 -8.8588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4890 -7.9034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4628 -7.6476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2009 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4126 -8.4721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4387 -7.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0502 -5.5301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9554 -8.4476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2414 -9.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2009 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4387 -8.5765 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9554 -10.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4726 -10.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1528 -8.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7247 -8.9877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9554 -10.9211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4726 -10.9211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2414 -11.3323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2414 -12.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9554 -12.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4726 -12.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9554 -13.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4726 -13.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2414 -13.8058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2414 -14.6304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9554 -15.0436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4726 -15.0436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9554 -15.8681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4726 -15.8681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2414 -16.2793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2414 -17.1039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4644 -17.5294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1805 -17.1161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8945 -17.5294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6086 -17.1161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3226 -17.5294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3885 -5.1189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7227 -4.9613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3583 -5.1189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 2 1 6 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 7 4 1 0 0 0 0 4 8 1 0 0 0 0 4 84 1 6 0 0 0 9 5 1 0 0 0 0 5 10 1 0 0 0 0 5 85 1 6 0 0 0 11 6 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 6 0 0 0 8 14 1 0 0 0 0 11 9 1 0 0 0 0 9 15 1 6 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 18 1 6 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 21 17 1 0 0 0 0 22 20 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 1 0 0 0 25 21 1 0 0 0 0 26 22 1 0 0 0 0 22 27 1 1 0 0 0 23 28 1 0 0 0 0 25 29 1 6 0 0 0 25 30 1 0 0 0 0 26 31 1 1 0 0 0 26 32 1 0 0 0 0 28 33 2 0 0 0 0 34 28 1 0 0 0 0 35 30 1 0 0 0 0 32 36 2 0 0 0 0 32 37 1 0 0 0 0 34 38 1 0 0 0 0 34 39 1 0 0 0 0 34 83 1 6 0 0 0 35 40 1 6 0 0 0 35 41 1 0 0 0 0 36 42 1 0 0 0 0 37 43 2 0 0 0 0 38 44 1 0 0 0 0 38 45 1 0 0 0 0 46 39 1 0 0 0 0 40 47 1 0 0 0 0 41 48 2 0 0 0 0 41 49 1 0 0 0 0 42 50 2 0 0 0 0 43 50 1 0 0 0 0 44 51 2 0 0 0 0 44 52 1 0 0 0 0 46 45 1 0 0 0 0 46 53 1 6 0 0 0 47 54 2 0 0 0 0 47 55 1 0 0 0 0 49 52 1 0 0 0 0 50 56 1 0 0 0 0 57 52 1 0 0 0 0 55 58 2 0 0 0 0 55 59 1 0 0 0 0 57 60 1 0 0 0 0 57 61 1 6 0 0 0 58 62 1 0 0 0 0 59 63 2 0 0 0 0 62 64 2 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 65 67 1 0 0 0 0 66 68 1 0 0 0 0 67 69 2 0 0 0 0 68 70 2 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 72 74 1 0 0 0 0 73 75 2 0 0 0 0 74 76 2 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 M END " Echinocandin antifungal agent that is used in the treatment of CANDIDEMIA and CANDIDIASIS. f 24 27 7 0 0 7 14 NA 24 14 InChI=1S/C58H73N7O17/c1-5-6-7-24-82-40-22-18-35(19-23-40)33-10-8-32(9-11-33)34-12-14-37(15-13-34)51(74)59-41-26-43(70)54(77)63-56(79)47-48(71)29(2)27-65(47)58(81)45(31(4)67)61-55(78)46(50(73)49(72)36-16-20-38(68)21-17-36)62-53(76)42-25-39(69)28-64(42)57(80)44(30(3)66)60-52(41)75/h8-23,29-31,39,41-50,54,66-73,77H,5-7,24-28H2,1-4H3,(H,59,74)(H,60,75)(H,61,78)(H,62,76)(H,63,79)/t29-,30+,31+,39+,41-,42-,43+,44?,45-,46?,47-,48-,49-,50-,54+/m0/s1 CCCCCOC1=CC=C(C=C1)C1=CC=C(C=C1)C1=CC=C(C=C1)C(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](NC(=O)C(NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)C1=CC=C(O)C=C1)[C@@H](C)O 52 1 JHVAMHSQVVQIOT-FUVWCVBOSA-N OFP 4084 C11H23N5O6 321.334 4358 4320-30-3 125.22 arginine glutamate f NA 4085 C26H29Cl2N5O3 530.45 4359 4.94 -4.75 380843-75-4 82.88 1 bosutinib 4 -tinib " -INDIGO-08151712122D 36 39 0 0 0 0 0 0 0 0999 V2000 2.4975 -5.1301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -3.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2119 -5.5436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2099 -3.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2119 -6.3686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9284 -5.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9264 -3.6296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2099 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9284 -6.7801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9284 -4.3051 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6429 -5.5436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -1.9714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3603 -3.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7514 -3.6296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9284 -7.6051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6429 -6.3686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3603 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3541 -3.6296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -8.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3573 -6.7801 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3541 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -3.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7830 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2119 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2119 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6408 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6408 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3573 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 2 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 2 0 0 0 0 10 18 3 0 0 0 0 11 16 2 0 0 0 0 12 19 1 0 0 0 0 12 20 2 0 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 M END " a 4-anilino-3-quinolinecarbonitrile dual inhibitor of Src and Abl kinases f 15 10 0 1 2 0 9 NA 8 1 InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31) COC1=CC2=C(C=C1OCCCN1CCN(C)CC1)N=CC(C#N)=C2NC1=CC(OC)=C(Cl)C=C1Cl 22 2 UBPYILGKFZZVDX-UHFFFAOYSA-N ONP 4086 C4H11BrN(CH3)11,13,15 4360 8044-71-1 cetrimide f NA 4087 C24H40O4 392.58 4361 4.51 -4.3 474-25-9 77.76 0 chenodiol 3 " -INDIGO-08151712122D 33 36 0 0 0 0 0 0 0 0999 V2000 0.3543 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -3.2150 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3543 -4.0484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0669 -2.7993 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3584 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -4.4641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7795 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -1.9740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7795 -3.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -3.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -4.0484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3584 -5.2955 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7815 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -4.4641 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3563 -5.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -5.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -5.2955 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4982 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2109 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -5.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2109 -4.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9255 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2109 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2109 -5.2955 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9255 -5.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -3.6388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -6.1207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -2.3877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 31 1 6 0 0 0 4 8 1 1 0 0 0 4 9 1 0 0 0 0 4 33 1 6 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 29 1 1 0 0 0 7 9 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 6 0 0 0 11 10 1 0 0 0 0 15 11 1 0 0 0 0 11 30 1 6 0 0 0 12 16 1 6 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 15 19 1 1 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 20 17 1 0 0 0 0 18 22 1 0 0 0 0 20 23 1 0 0 0 0 20 32 1 1 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 22 26 2 0 0 0 0 27 23 1 0 0 0 0 27 24 1 0 0 0 0 27 28 1 6 0 0 0 M END " A bile acid, usually conjugated with either glycine or taurine. It acts as a detergent to solubilize fats for intestinal absorption and is reabsorbed by the small intestine. It is used as cholagogue, a choleretic laxative, and to prevent or dissolve gallstones. f 0 23 1 0 0 1 4 NA 4 3 InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 20 3 RUDATBOHQWOJDD-BSWAIDMHSA-N OFP 4088 C10H7INNaO7S 435.12 4362 8002-90-2 87.49 chiniofon The 8-hydroxy derivatives inhibit various enzymes and their halogenated derivatives, though neurotoxic, are used as topical anti-infective agents, among other uses. f NA 5735 C29H27F2N7O5S 623.64 5432 3.16 -5.5 737789-87-6 129.23 2 relugolix " -INDIGO-07192114522D 44 48 0 0 0 0 0 0 0 0999 V2000 0.9606 1.1957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1536 1.3672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1014 2.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -0.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -1.3654 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.9521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -0.2854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 -1.5229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -2.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 -2.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 -3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 -3.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -3.9979 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2694 -1.6805 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 -0.2854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 0.1271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 0.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 1.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 0.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9279 1.3646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9279 2.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1034 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 -0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3409 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 0.7310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1659 0.0165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5784 0.7310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4034 0.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 5 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 8 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 17 22 4 0 0 0 0 22 23 1 0 0 0 0 18 24 1 0 0 0 0 12 25 1 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 25 30 4 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 6 33 1 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 36 37 4 0 0 0 0 37 38 4 0 0 0 0 33 38 4 0 0 0 0 36 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 M END " Relugolix is a nonpeptide GnRH receptor antagonist that competitively binds to pituitary GnRH receptors, thereby, reducing the release of luteinizing hormone (LH) and follicle-stimulating hormone (FSH), and consequently testosterone. f 20 6 3 0 2 3 9 NA 12 2 InChI=1S/C29H27F2N7O5S/c1-36(2)14-19-24-26(39)38(22-12-13-23(42-3)34-33-22)29(41)37(15-18-20(30)6-5-7-21(18)31)27(24)44-25(19)16-8-10-17(11-9-16)32-28(40)35-43-4/h5-13H,14-15H2,1-4H3,(H2,32,35,40) CN(C)CC1=C(SC2=C1C(=O)N(C(=O)N2CC3=C(C=CC=C3F)F)C4=NN=C(C=C4)OC)C5=CC=C(C=C5)NC(=O)NOC 31 AOMXMOCNKJTRQP-UHFFFAOYSA-N ONP 4103 C30H40N4 456.677 4376 -2.95 -9.04 6707-58-0 59.8 0 dequalinium " -INDIGO-08151712122D 34 37 0 0 0 0 0 0 0 0999 V2000 -1.7876 -9.4131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0709 -9.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7876 -10.2383 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0709 -8.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5002 -10.6540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -10.6540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -7.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5002 -11.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2128 -10.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -10.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -11.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -6.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7876 -11.9011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2128 -11.9011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9254 -10.6540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -6.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7876 -12.7263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9254 -11.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -5.7007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0730 -5.2871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0730 -4.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7876 -4.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7876 -3.2251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5002 -2.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0750 -2.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5002 -1.9780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2128 -3.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3604 -3.2210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0750 -1.9780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7876 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2128 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9254 -2.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7876 -0.7372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9254 -1.9780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 11 13 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 26 31 2 0 0 0 0 27 32 1 0 0 0 0 29 30 2 0 0 0 0 30 33 1 0 0 0 0 31 34 1 0 0 0 0 32 34 2 0 0 0 0 M CHG 2 3 1 23 1 M END " A topical bacteriostat that is available as various salts. It is used in wound dressings and mouth infections and may also have antifungal action, but may cause skin ulceration. f 18 12 0 0 0 0 11 NA 4 2 InChI=1S/C30H38N4/c1-23-21-27(31)25-15-9-11-17-29(25)33(23)19-13-7-5-3-4-6-8-14-20-34-24(2)22-28(32)26-16-10-12-18-30(26)34/h9-12,15-18,21-22,31-32H,3-8,13-14,19-20H2,1-2H3/p+2 CC1=[N+](CCCCCCCCCC[N+]2=C(C)C=C(N)C3=CC=CC=C23)C2=CC=CC=C2C(N)=C1 22 PCSWXVJAIHCTMO-UHFFFAOYSA-P 4091 C20H31NO4 349.471 4365 2.53 -3.35 794466-70-9 51.16 0 vernakalant -kalant " -INDIGO-08151712122D 25 27 0 0 0 0 0 0 0 0999 V2000 1.4289 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -3.2119 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0020 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8557 -3.6234 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1433 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8557 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8557 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5088 -4.9541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1720 -4.9541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2426 -5.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4115 -5.7258 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4309 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9263 -6.3932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8598 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 3 1 1 6 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 1 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 14 18 1 0 0 0 0 19 15 1 0 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 17 21 1 0 0 0 0 19 18 1 0 0 0 0 19 22 1 1 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 M END " Vernakalant is an antiarrhythmic medicine that acts preferentially in the atria to prolong atrial refractoriness and to rate-dependently slow impulse conduction. These anti-fibrillatory actions on refractoriness and conduction are thought to suppress re-entry, and are potentiated in the atria during atrial fibrillation. The relative selectivity of vernakalant on atrial versus ventricular refractoriness is postulated to result from the block of currents that are expressed in the atria, but not in the ventricles, as well as the unique electrophysiologic condition of the fibrillating atria. However, blockade of cationic currents, including hERG channels and cardiac voltage-dependent sodium channels, which are present in the ventricles has been documented. f 6 14 0 0 0 0 7 NA 5 1 InChI=1S/C20H31NO4/c1-23-19-8-7-15(13-20(19)24-2)10-12-25-18-6-4-3-5-17(18)21-11-9-16(22)14-21/h7-8,13,16-18,22H,3-6,9-12,14H2,1-2H3/t16-,17-,18-/m1/s1 COC1=C(OC)C=C(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)C=C1 14 VBHQKCBVWWUUKN-KZNAEPCWSA-N 4092 C63H111N11O12 1214.646 4366 12 -5.48 515814-01-4 278.8 3 voclosporin " -INDIGO-08151712122D 89 89 0 0 0 0 0 0 0 0999 V2000 9.2225 -6.1619 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9369 -5.7505 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2225 -6.9869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5080 -5.7505 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6514 -6.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9369 -4.9255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5080 -4.2008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1691 -6.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3679 -5.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2225 -3.7893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1691 -3.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1691 -7.3493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8242 -5.7505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0823 -6.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1691 -2.5999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8242 -4.2008 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4833 -6.5243 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.7968 -5.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8242 -5.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4833 -3.4249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4833 -7.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1424 -5.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5112 -6.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1158 -5.4516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5448 -5.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4833 -2.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1424 -4.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7688 -7.7628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1424 -6.5755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7974 -6.5243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1424 -3.3758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7974 -3.4249 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7974 -7.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4565 -5.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7974 -2.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4565 -4.2008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8885 -6.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5119 -2.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4565 -3.3758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8885 -3.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8885 -7.3493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2294 -5.7505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -2.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5119 -1.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8885 -2.5999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2294 -4.2008 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2294 -6.5755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 -6.5243 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2294 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 -3.4249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 -7.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9173 -5.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5149 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 -2.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9173 -4.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2847 -7.7628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9173 -6.5755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2561 -6.5243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8086 -1.9857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5149 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9173 -3.3758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2561 -3.4249 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9992 -7.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2847 -8.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6031 -5.7505 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2561 -2.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6031 -4.2008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7464 -7.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9419 -6.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9419 -3.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4609 -7.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0320 -7.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9419 -7.3493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2870 -5.7505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.9419 -2.5999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2870 -4.2008 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.3299 -6.5734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7363 -6.3789 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.1764 -4.9889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8223 -3.8732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.7363 -7.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6882 -5.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4508 -7.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5132 -5.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.1652 -7.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4508 -8.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5080 -6.5755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6031 -4.9255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8242 -3.3758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 1 0 0 0 4 1 1 1 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 87 1 6 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 11 15 2 0 0 0 0 16 11 1 0 0 0 0 17 13 1 0 0 0 0 14 18 1 0 0 0 0 16 19 1 1 0 0 0 16 20 1 0 0 0 0 16 89 1 1 0 0 0 17 21 1 1 0 0 0 17 22 1 0 0 0 0 18 23 2 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 20 27 1 0 0 0 0 21 28 1 0 0 0 0 22 29 2 0 0 0 0 22 30 1 0 0 0 0 27 31 2 0 0 0 0 32 27 1 0 0 0 0 30 33 1 0 0 0 0 30 34 1 0 0 0 0 32 35 1 1 0 0 0 32 36 1 0 0 0 0 34 37 1 0 0 0 0 35 38 1 0 0 0 0 36 39 1 0 0 0 0 36 40 1 0 0 0 0 37 41 2 0 0 0 0 37 42 1 0 0 0 0 38 43 1 0 0 0 0 38 44 1 0 0 0 0 40 45 2 0 0 0 0 40 46 1 0 0 0 0 42 47 1 0 0 0 0 48 42 1 0 0 0 0 46 49 1 6 0 0 0 46 50 1 0 0 0 0 48 51 1 1 0 0 0 48 52 1 0 0 0 0 49 53 1 0 0 0 0 50 54 1 0 0 0 0 50 55 1 0 0 0 0 51 56 1 0 0 0 0 52 57 2 0 0 0 0 52 58 1 0 0 0 0 53 59 1 0 0 0 0 53 60 1 0 0 0 0 55 61 2 0 0 0 0 62 55 1 0 0 0 0 56 63 1 0 0 0 0 56 64 1 0 0 0 0 65 58 1 0 0 0 0 62 66 1 6 0 0 0 62 67 1 0 0 0 0 65 68 1 6 0 0 0 65 69 1 0 0 0 0 65 88 1 6 0 0 0 67 70 1 0 0 0 0 68 71 1 0 0 0 0 68 72 1 0 0 0 0 69 73 2 0 0 0 0 69 74 1 0 0 0 0 70 75 2 0 0 0 0 76 70 1 0 0 0 0 74 77 1 0 0 0 0 78 74 1 0 0 0 0 76 79 1 6 0 0 0 76 80 1 0 0 0 0 78 81 1 1 0 0 0 78 82 1 0 0 0 0 80 82 1 0 0 0 0 81 83 1 0 0 0 0 82 84 2 0 0 0 0 83 85 1 0 0 0 0 83 86 1 0 0 0 0 M END " Voclosporin is a calcineurin-inhibitor immunosuppressant. The mechanism of voclosporin suppression of calcineurin has not been fully established. Activation of lymphocytes involves an increase in intracellular calcium concentrations that bind to the calcineurin regulatory site and activate calmodulin binding catalytic subunit and through dephosphorylation activates the transcription factor, Nuclear Factor of Activated T-Cell Cytoplasmic (NFATc). The immunosuppressant activity results in inhibition of lymphocyte proliferation, T-cell cytokine production, and expression of T-cell activation surface antigens. f 0 48 15 0 0 11 16 NA 23 5 InChI=1S/C63H111N11O12/c1-25-27-28-29-41(15)53(76)52-57(80)66-44(26-2)59(82)68(18)34-49(75)69(19)45(30-35(3)4)56(79)67-50(39(11)12)62(85)70(20)46(31-36(5)6)55(78)64-42(16)54(77)65-43(17)58(81)71(21)47(32-37(7)8)60(83)72(22)48(33-38(9)10)61(84)73(23)51(40(13)14)63(86)74(52)24/h25,27-28,35-48,50-53,76H,1,26,29-34H2,2-24H3,(H,64,78)(H,65,77)(H,66,80)(H,67,79)/b28-27+/t41-,42+,43-,44+,45+,46+,47+,48+,50+,51+,52+,53-/m1/s1 CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C=C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C 28 BICRTLVBTLFLRD-PTWUADNWSA-N ONP 4094 C13H21N5O4 311.342 4368 -1.14 -1.25 437-74-1 102.14 0 xantinol -fylline " -INDIGO-08151712122D 22 23 0 0 0 0 0 0 0 0999 V2000 0.0000 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -2.7968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -1.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -2.7968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8561 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4260 -1.5610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8561 -1.5610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8561 -4.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 -2.7968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8561 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2862 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2842 -3.2101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2862 -1.5610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 19 22 2 0 0 0 0 M END " A vasodilator used in peripheral vascular disorders and insufficiency. It may cause gastric discomfort and hypotension. t 3 8 2 0 0 2 6 NA 9 2 InChI=1S/C13H21N5O4/c1-15(4-5-19)6-9(20)7-18-8-14-11-10(18)12(21)17(3)13(22)16(11)2/h8-9,19-20H,4-7H2,1-3H3 CN(CCO)CC(O)CN1C=NC2=C1C(=O)N(C)C(=O)N2C 12 DSFGXPJYDCSWTA-UHFFFAOYSA-N 4099 C7H5NaO2 144.105 4373 532-32-1 40.13 sodium benzoate 9 The sodium salt of BENZOIC ACID. It is used as an antifungal preservative in pharmaceutical preparations and foods. It may also be used as a test for liver function. f NA 9 4101 C11H14ClN 195.69 4374 3.24 -3.44 616202-92-7 12.03 0 lorcaserin " -INDIGO-08151712122D 13 14 0 0 0 0 0 0 0 0999 V2000 -0.1822 -3.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6448 -2.7370 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3583 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4719 -2.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -2.3870 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 M END " a serotonin 2C receptor agonist for oral administration used for chronic weight management f 6 5 0 0 1 0 0 NA 1 1 InChI=1S/C11H14ClN/c1-8-7-13-5-4-9-2-3-10(12)6-11(8)9/h2-3,6,8,13H,4-5,7H2,1H3/t8-/m0/s1 C[C@H]1CNCCC2=CC=C(Cl)C=C12 10 XTTZERNUQAFMOF-QMMMGPOBSA-N 4102 C21H25NO5 371.433 4375 1.86 -4.06 477-30-5 66.02 0 demecolcine " -INDIGO-08151712122D 27 29 0 0 0 0 0 0 0 0999 V2000 -0.3583 -1.9756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.3891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -2.3891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0666 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0666 -3.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0666 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7770 -2.3891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -4.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0666 -3.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7770 -3.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0666 -4.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7811 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4914 -1.9756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0594 -5.2326 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6531 -5.2326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7790 -3.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 -5.2326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2080 -2.3891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7656 -5.6585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4822 -5.2326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7790 -4.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7656 -6.4835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9428 -5.9164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4935 -4.8744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2080 -4.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 16 10 1 0 0 0 0 10 17 2 0 0 0 0 11 18 1 0 0 0 0 13 19 1 0 0 0 0 15 20 1 0 0 0 0 16 19 1 0 0 0 0 16 21 1 6 0 0 0 17 22 1 0 0 0 0 18 23 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 25 2 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 M END " An alkaloid isolated from Colchicum autumnale L. and used as an antineoplastic. f 6 8 7 0 0 1 5 NA 6 1 InChI=1S/C21H25NO5/c1-22-15-8-6-12-10-18(25-3)20(26-4)21(27-5)19(12)13-7-9-17(24-2)16(23)11-14(13)15/h7,9-11,15,22H,6,8H2,1-5H3/t15-/m0/s1 CN[C@H]1CCC2=CC(OC)=C(OC)C(OC)=C2C2=CC=C(OC)C(=O)C=C12 18 NNJPGOLRFBJNIW-HNNXBMFYSA-N 4104 C24H30O8 446.496 4377 4.09 -3.82 114-43-2 141.36 0 desaspidin " -INDIGO-08151712122D 32 33 0 0 0 0 0 0 0 0999 V2000 0.0041 -4.7084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7083 -5.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7083 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7185 -2.8005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7083 -5.9469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4228 -4.7084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4228 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7083 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4330 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7185 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0061 -6.3584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4228 -6.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4228 -3.8834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -5.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4228 -7.1834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -5.9469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 -7.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7083 -7.5969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8537 -6.3584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8598 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8517 -7.1834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5661 -1.9857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5661 -7.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3528 -4.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9361 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 2 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 2 0 0 0 0 15 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 23 2 0 0 0 0 19 24 1 0 0 0 0 19 25 2 0 0 0 0 20 26 1 0 0 0 0 22 27 1 0 0 0 0 24 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 M END " f 6 11 7 0 0 3 9 NA 8 4 InChI=1S/C24H30O8/c1-6-8-14(25)18-16(27)11-17(32-5)12(20(18)28)10-13-21(29)19(15(26)9-7-2)23(31)24(3,4)22(13)30/h11,27-28,30-31H,6-10H2,1-5H3 CCCC(=O)C1=C(O)C(CC2=C(O)C(C)(C)C(O)=C(C(=O)CCC)C2=O)=C(OC)C=C1O 15 GAHOBHHMYUYJDT-UHFFFAOYSA-N 4105 C22H19Br2NO3 505.206 4378 6.93 -5.61 52918-63-5 59.32 2 decamethrin " -INDIGO-08151712122D 28 30 0 0 0 0 0 0 0 0999 V2000 -1.3695 -2.4443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6551 -2.0328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3695 -3.2692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0840 -2.0328 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0594 -2.4443 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9151 -2.0328 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4995 -1.3183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0594 -3.2692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7738 -2.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6295 -2.4443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -0.9069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0830 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0594 -4.0648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4862 -2.4443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7738 -1.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3460 -2.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2027 -2.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4862 -0.7943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0605 -2.4443 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.3460 -1.2078 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.9171 -2.4443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2027 -1.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6316 -2.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6316 -1.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3481 -2.4443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3481 -0.7943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0605 -2.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0605 -1.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 5 2 1 1 0 0 0 4 1 1 6 0 0 0 6 4 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 6 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 3 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 2 0 0 0 0 18 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 M END " A synthetic pyrethroid insecticide with contact and residual activity, also used as an acaricide. f 12 6 3 1 2 1 7 NA 4 0 InChI=1S/C22H19Br2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18+,20-/m0/s1 CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)C1=CC(OC2=CC=CC=C2)=CC=C1 19 OWZREIFADZCYQD-NSHGMRRFSA-N 4106 C82H103ClN18O16 1632.29 4379 -0.74 -5.6 214766-78-6 512.87 3 degarelix 2 -relix " -INDIGO-08151712122D 118125 0 0 0 0 0 0 0 0999 V2000 0.0904 2.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4282 2.7046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2017 2.9613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3502 2.5763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2024 1.4214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3509 1.0364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2031 -0.1185 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3517 -0.5035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2038 -1.6584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.3524 -2.0433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.4461 -3.9617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.7274 -5.0012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2059 1.2931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9054 2.1913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6831 3.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1319 3.4746 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9794 4.3728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6505 4.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4654 3.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9840 4.6295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7990 4.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0953 3.7312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5767 3.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7618 3.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9103 3.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4289 4.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1326 5.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3176 5.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5353 2.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3130 3.8595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1280 3.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4243 4.7578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2393 4.8861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7579 4.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4615 3.4746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6466 3.3462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 3.0896 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2389 1.6780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5729 4.3728 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6838 2.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5725 1.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8688 1.9347 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9802 2.8329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0911 0.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9061 0.6515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4247 0.0098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1283 -0.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3134 -0.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7948 -0.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5360 0.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3137 2.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1287 2.4480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0174 1.5497 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2396 0.1382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6845 0.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5732 -0.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0918 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9068 -0.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4254 -1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1290 -2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3141 -2.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7955 -1.7867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8696 0.3948 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9809 1.2931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6476 -2.9416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3513 -3.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8699 -4.3531 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5363 -3.8398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5736 -5.1231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0922 -5.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9071 -5.6364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2035 -4.8664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6849 -4.2248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7958 -6.5346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0184 -4.7381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0549 -4.4815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5367 -0.6318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3144 0.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1294 0.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4257 1.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2407 1.8064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7593 1.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4630 0.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6480 0.2665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0181 0.0098 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2403 -1.4017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2913 1.4991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5876 2.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4026 2.3973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0690 2.9106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6852 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7962 -3.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5739 -1.9150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8703 -1.1451 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.9075 -2.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0925 -2.5566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9816 -0.2468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5374 -2.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0929 0.6515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7965 -0.1185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3151 -0.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0188 -1.5300 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.8706 2.0630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5743 1.2931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2411 -2.9416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3520 2.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5370 2.5763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6484 3.4746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8054 -3.4419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9352 -2.6272 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.6706 -2.2533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5423 -1.4384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7276 -1.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0349 -3.7369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9570 -5.2962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5458 -5.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3163 -4.7764 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8272 -6.1109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 15 3 1 0 0 0 0 29 4 1 0 0 0 0 40 5 1 0 0 0 0 50 6 1 0 0 0 0 55 7 1 0 0 0 0 77 8 1 0 0 0 0 91 9 1 0 0 0 0 98 10 1 0 0 0 0 109 11 1 0 0 0 0 115 12 1 0 0 0 0 1 13 2 0 0 0 0 1 14 1 0 0 0 0 16 2 1 6 0 0 0 16 15 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 21 28 1 0 0 0 0 22 25 1 0 0 0 0 37 3 1 6 0 0 0 37 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 31 36 1 0 0 0 0 37 29 1 0 0 0 0 29 38 2 0 0 0 0 34 39 1 0 0 0 0 41 42 1 0 0 0 0 42 4 1 1 0 0 0 42 40 1 0 0 0 0 40 43 2 0 0 0 0 41 44 1 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 44 45 2 0 0 0 0 44 49 1 0 0 0 0 53 5 1 1 0 0 0 53 51 1 0 0 0 0 51 52 1 0 0 0 0 53 50 1 0 0 0 0 50 54 2 0 0 0 0 63 6 1 6 0 0 0 63 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 57 62 1 0 0 0 0 63 55 1 0 0 0 0 55 64 2 0 0 0 0 60 65 1 0 0 0 0 65 66 1 0 0 0 0 67 66 1 1 0 0 0 66 68 2 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 67 69 1 0 0 0 0 67 73 1 0 0 0 0 70 74 2 0 0 0 0 72 75 2 0 0 0 0 67 76 1 6 0 0 0 85 7 1 6 0 0 0 85 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 2 0 0 0 0 80 81 1 0 0 0 0 81 82 2 0 0 0 0 82 83 1 0 0 0 0 83 84 2 0 0 0 0 79 84 1 0 0 0 0 85 77 1 0 0 0 0 77 86 2 0 0 0 0 82 87 1 0 0 0 0 87 88 1 0 0 0 0 88 89 1 0 0 0 0 88 90 2 0 0 0 0 95 96 1 0 0 0 0 96 92 1 0 0 0 0 96 93 1 0 0 0 0 93 94 1 0 0 0 0 94 8 1 6 0 0 0 94 91 1 0 0 0 0 91 97 2 0 0 0 0 103104 1 0 0 0 0 104 99 1 0 0 0 0 99100 1 0 0 0 0 100101 1 0 0 0 0 101102 1 0 0 0 0 102 9 1 1 0 0 0 102 98 1 0 0 0 0 98105 2 0 0 0 0 103106 1 0 0 0 0 106107 1 0 0 0 0 106108 1 0 0 0 0 114109 2 0 0 0 0 110109 1 1 0 0 0 110111 1 0 0 0 0 111112 1 0 0 0 0 112113 1 0 0 0 0 113 10 1 0 0 0 0 110 10 1 0 0 0 0 116117 1 0 0 0 0 117 11 1 1 0 0 0 117115 1 0 0 0 0 115118 2 0 0 0 0 M END " FE-200486 is the acetate salt f 33 34 15 0 1 15 41 NA 34 17 InChI=1S/C82H103ClN18O16/c1-45(2)35-60(72(107)92-59(16-9-10-33-87-46(3)4)80(115)101-34-12-17-68(101)79(114)88-47(5)70(84)105)93-74(109)63(38-51-23-30-58(31-24-51)91-81(85)116)95-76(111)64(39-50-21-28-57(29-22-50)90-71(106)66-42-69(104)100-82(117)99-66)97-78(113)67(44-102)98-77(112)65(41-53-13-11-32-86-43-53)96-75(110)62(37-49-19-26-56(83)27-20-49)94-73(108)61(89-48(6)103)40-52-18-25-54-14-7-8-15-55(54)36-52/h7-8,11,13-15,18-32,36,43,45-47,59-68,87,102H,9-10,12,16-17,33-35,37-42,44H2,1-6H3,(H2,84,105)(H,88,114)(H,89,103)(H,90,106)(H,92,107)(H,93,109)(H,94,108)(H,95,111)(H,96,110)(H,97,113)(H,98,112)(H3,85,91,116)(H2,99,100,104,117)/t47-,59+,60+,61-,62-,63-,64+,65-,66+,67+,68+/m1/s1 CC(C)C[C@H](NC(=O)[C@@H](CC1=CC=C(NC(N)=O)C=C1)NC(=O)[C@H](CC1=CC=C(NC(=O)[C@@H]2CC(=O)NC(=O)N2)C=C1)NC(=O)[C@H](CO)NC(=O)[C@@H](CC1=CN=CC=C1)NC(=O)[C@@H](CC1=CC=C(Cl)C=C1)NC(=O)[C@@H](CC1=CC2=C(C=CC=C2)C=C1)NC(C)=O)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O 72 1 MEUCPCLKGZSHTA-XYAYPHGZSA-N 4107 C16H25NO2 263.381 4380 2.68 -2.27 93413-62-8 43.7 0 desvenlafaxine 46 " -INDIGO-08151712122D 19 20 0 0 0 0 0 0 0 0999 V2000 -2.6813 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3957 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3957 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6813 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9668 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9668 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1102 -5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2523 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2523 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5378 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1766 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8911 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1766 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2523 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9668 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9668 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5378 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5378 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5378 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 3 7 1 0 0 0 0 8 6 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 16 9 1 0 0 0 0 9 17 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 14 18 1 0 0 0 0 9 19 1 0 0 0 0 M END " The exact mechanism of the antidepressant action of desvenlafaxine is unknown, but is thought to be related to the potentiation of serotonin and norepinephrine in the central nervous system, through inhibition of their reuptake. Non-clinical studies have shown that desvenlafaxine is a potent and selective serotonin and norepinephrine reuptake inhibitor (SNRI). t 6 10 0 0 0 0 4 NA 3 2 InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3 CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1 10 25 KYYIDSXMWOZKMP-UHFFFAOYSA-N OFP 4108 C21H23NO 305.421 4381 5.34 -5.56 119356-77-3 12.47 1 dapoxetine -oxetine " -INDIGO-08151712122D 23 25 0 0 0 0 0 0 0 0999 V2000 0.7165 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -4.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 -4.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -1.9735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4310 -5.6952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 -5.6952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -6.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -6.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8558 -4.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8558 -5.6952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 7 4 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 1 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 13 2 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 14 20 2 0 0 0 0 15 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 M END " selective serotonin reuptake inhibitor (SSRI) that was designed specifically for premature ejaculation f 16 5 0 0 0 0 6 NA 2 0 InChI=1S/C21H23NO/c1-22(2)20(18-10-4-3-5-11-18)15-16-23-21-14-8-12-17-9-6-7-13-19(17)21/h3-14,20H,15-16H2,1-2H3/t20-/m0/s1 CN(C)[C@@H](CCOC1=CC=CC2=C1C=CC=C2)C1=CC=CC=C1 17 USRHYDPUVLEVMC-FQEVSTJZSA-N 4109 C21H24N4O2S 396.51 4382 1.32 -4.98 223673-61-8 100.27 0 mirabegron 5 -begron " -INDIGO-08151712122D 28 30 0 0 0 0 0 0 0 0999 V2000 -2.1570 -2.0669 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1570 -1.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4421 -2.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8719 -0.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4421 -0.8296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4421 -3.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7272 -2.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5868 -1.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7272 -3.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0123 -2.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8551 -2.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2423 -0.7374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0123 -3.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6868 -2.0136 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.9244 -1.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7026 -3.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7090 -0.9873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4175 -3.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1324 -3.7179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8473 -3.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5622 -3.7179 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5622 -4.5434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2771 -3.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2771 -2.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9941 -3.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9941 -2.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7070 -3.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7070 -2.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 21 20 1 0 0 0 0 21 22 1 1 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 M END " a beta-3 adrenergic agonist, relaxes the detrusor smooth muscle during the storage phase of the urinary bladder fill-void cycle by activation of beta-3 AR which increases bladder capacity f 15 5 1 0 0 1 9 NA 6 4 InChI=1S/C21H24N4O2S/c22-21-25-18(14-28-21)12-20(27)24-17-8-6-15(7-9-17)10-11-23-13-19(26)16-4-2-1-3-5-16/h1-9,14,19,23,26H,10-13H2,(H2,22,25)(H,24,27)/t19-/m0/s1 NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O)C3=CC=CC=C3)C=C2)=CS1 19 3 PBAPPPCECJKMCM-IBGZPJMESA-N ONP 4110 C6H10CaO6 218.218 4383 814-80-2 60.36 calcium lactate f NA 4111 C20H23N7O7 473.446 4384 -1.98 -3.2 80433-71-2 215.55 2 levofolinic acid 20 " -INDIGO-08151712122D 34 36 0 0 0 0 0 0 0 0999 V2000 -3.2162 -2.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5022 -1.9702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2162 -3.2060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9282 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5042 -3.6213 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9282 -4.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6402 -3.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7902 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5042 -4.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2162 -4.8673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6402 -4.8673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6402 -2.3815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3522 -3.6213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0762 -3.6213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3522 -4.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3621 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0662 -4.8652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3621 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3539 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3539 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7820 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4960 -2.3856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7820 -1.1478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2101 -1.9723 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9241 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2101 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9241 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4960 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3522 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0662 -1.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3522 -3.2101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 5 3 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 1 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 11 15 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 26 24 1 6 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 2 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 M END " A folate analog consisting of the pharmacologically active isomer of LEUCOVORIN. f 6 6 8 0 0 6 9 NA 14 7 InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12-,13-/m0/s1 NC1=NC(=O)C2=C(NC[C@H](CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N2C=O)N1 23 13 VVIAGPKUTFNRDU-STQMWFEESA-N OFP 4112 C20H36CaN2O16 600.584 4385 20310-61-6 150.59 calcium pangamate controversial variable preparation containing CALCIUM GLUCONATE and either dimethylglycine or diisopropylamine so the literature is divided among these; was MH 1975-97 (see under VITAMIN B COMPLEX 1975-90); use PANGAMIC ACID (NM) to search PANGAMIC ACID 1975-97; has been called vitamin B15 f NA 4114 C19H18CaN2O9 458.436 4387 5749-67-7 66.43 carbasalate calcium f NA 4117 C12H21N5O3 283.332 4390 4499-40-5 66.4 choline theophyllinate f NA 4120 Cl2H6N2Pt 300.05 4392 15663-27-1 cisplatin 14 -platin An inorganic and water-soluble platinum complex. After undergoing hydrolysis, it reacts with DNA to produce both intra and interstrand crosslinks. These crosslinks appear to impair replication and transcription of DNA. The cytotoxicity of cisplatin correlates with cellular arrest in the G2 phase of the cell cycle. f NA 9 4126 C22H25ClN2OS 400.97 4397 4.13 -5.19 982-24-1 26.71 0 clopenthixol " -INDIGO-08151712122D 27 30 0 0 0 0 0 0 0 0999 V2000 -3.4768 -1.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1913 -1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1913 -2.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4768 -2.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7623 -2.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7623 -1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4768 -3.8009 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7623 -4.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0479 -3.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0479 -2.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7623 -5.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0479 -5.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3334 -5.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3334 -4.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3334 -2.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6189 -2.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0956 -2.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8100 -2.1509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5245 -0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8100 -1.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5245 -2.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2390 -2.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2390 -1.3259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9534 -0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6679 -1.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3824 -0.9134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6189 -5.4510 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 4 7 1 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 8 11 2 0 0 0 0 9 14 2 0 0 0 0 9 8 1 0 0 0 0 10 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 19 23 1 0 0 0 0 20 18 1 0 0 0 0 18 21 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 13 27 1 0 0 0 0 M END " A thioxanthene with therapeutic actions similar to the phenothiazine antipsychotics. It is an antagonist at D1 and D2 dopamine receptors. f 12 8 2 0 1 0 5 NA 3 1 InChI=1S/C22H25ClN2OS/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26/h1-2,4-8,16,26H,3,9-15H2 OCCN1CCN(CCC=C2C3=CC=CC=C3SC3=CC=C(Cl)C=C23)CC1 21 WFPIAZLQTJBIFN-UHFFFAOYSA-N 4127 C8H9FN2O3 200.169 4398 -0.06 -1.16 17902-23-7 58.64 0 tegafur -uridine " -INDIGO-08151712122D 14 15 0 0 0 0 0 0 0 0999 V2000 -0.4420 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1564 -1.6205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1564 -2.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4420 -2.8581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2725 -2.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2725 -1.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9870 -1.2080 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4420 -0.3830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8709 -2.8580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4420 -3.6831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1094 -4.1680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8545 -4.9526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0295 -4.9526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2255 -4.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 1 8 2 0 0 0 0 3 9 2 0 0 0 0 10 4 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 M END " Congener of FLUOROURACIL with comparable antineoplastic action. It has been suggested especially for the treatment of breast neoplasms. t 0 4 4 0 1 2 1 NA 5 1 InChI=1S/C8H9FN2O3/c9-5-4-11(6-2-1-3-14-6)8(13)10-7(5)12/h4,6H,1-3H2,(H,10,12,13) FC1=CN(C2CCCO2)C(=O)NC1=O 12 WFWLQNSHRPWKFK-UHFFFAOYSA-N 4128 C25H22N4O4 442.475 4399 5.25 -4.63 496775-61-2 114.59 1 eltrombopag 6 " -INDIGO-08151712122D 33 36 0 0 0 0 0 0 0 0999 V2000 1.8480 -2.2981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2761 -3.0035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0791 -2.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1474 -1.9924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3870 -1.6734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8509 -1.5657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5700 -1.9608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2960 -1.5327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0124 -1.9420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7251 -1.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7215 -0.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0051 -0.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2924 -0.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0161 -2.7647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4392 -1.9346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4429 -2.7596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1593 -3.1689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8720 -2.7532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8683 -1.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1519 -1.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7020 -3.3518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1986 -0.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9575 -3.7620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1390 -3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8200 -4.6269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3191 -5.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1377 -5.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4567 -4.4188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0005 -6.0422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6354 -5.8346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5809 -1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5772 -0.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2972 -1.9218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 1 2 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 8 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 15 2 0 0 0 0 3 21 2 0 0 0 0 5 22 1 0 0 0 0 2 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 23 2 0 0 0 0 26 29 1 0 0 0 0 7 8 1 0 0 0 0 27 30 1 0 0 0 0 19 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 M END " an oral, nonpeptide thrombopoietin receptor agonist f 18 3 4 0 0 4 5 NA 8 3 InChI=1S/C25H22N4O4/c1-14-10-11-19(12-15(14)2)29-24(31)22(16(3)28-29)27-26-21-9-5-8-20(23(21)30)17-6-4-7-18(13-17)25(32)33/h4-13,26,30H,1-3H3,(H,32,33)/b27-22- CC1=NN(C(=O)\C1=N/NC1=CC=CC(C2=CC(=CC=C2)C(O)=O)=C1O)C1=CC(C)=C(C)C=C1 26 1 XDXWLKQMMKQXPV-QYQHSDTDSA-N ONP 4129 C9H10ClNO3 215.63 4400 0.96 -2 194085-75-1 72.55 0 carisbamate -bamate " -INDIGO-08151712122D 14 14 0 0 0 0 0 0 0 0999 V2000 -0.3583 -1.5620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3562 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -0.7370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -2.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 6 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 M END " experimental anticonvulsant and neuromodulator f 6 2 1 0 1 1 4 NA 4 2 InChI=1S/C9H10ClNO3/c10-7-4-2-1-3-6(7)8(12)5-14-9(11)13/h1-4,8,12H,5H2,(H2,11,13)/t8-/m1/s1 NC(=O)OC[C@@H](O)C1=C(Cl)C=CC=C1 8 OLBWFRRUHYQABZ-MRVPVSSYSA-N 4145 C22H48ClN 362.08 4416 7173-51-5 didecyldimethylammonium chloride f NA 4130 C30H35F7N4O2 616.625 4401 5.62 -5.14 414910-27-3 47.1 2 casopitant -pitant " -INDIGO-08151712132D 43 46 0 0 0 0 0 0 0 0999 V2000 -3.0053 -2.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8303 -2.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2429 -3.5357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8304 -4.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0054 -4.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5929 -3.5357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0679 -3.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4804 -4.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4804 -2.8212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7679 -3.5357 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3554 -4.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5303 -4.2502 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1178 -3.5357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5303 -2.8213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3553 -2.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1178 -4.9647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7072 -3.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5303 -5.6791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1178 -6.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7072 -6.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1197 -5.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7072 -4.9647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3553 -5.6791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1196 -7.1081 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1197 -2.8213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1197 -4.2502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9447 -2.8213 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7072 -2.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3572 -2.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3572 -3.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1822 -2.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5947 -1.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1822 -0.6778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3572 -0.6778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9447 -1.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9447 0.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4197 -1.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8322 -0.6778 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8322 -2.1068 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2447 -1.3923 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1197 0.0366 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3572 0.7511 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5322 0.7511 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 10 6 1 1 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 12 16 1 1 0 0 0 13 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 16 18 2 0 0 0 0 16 22 1 0 0 0 0 18 23 1 0 0 0 0 20 24 1 0 0 0 0 17 25 1 0 0 0 0 17 26 2 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 1 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 29 31 1 0 0 0 0 29 35 2 0 0 0 0 34 36 1 0 0 0 0 32 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 36 41 1 0 0 0 0 36 42 1 0 0 0 0 36 43 1 0 0 0 0 M END " f 12 16 2 0 7 2 6 NA 6 0 InChI=1S/C30H35F7N4O2/c1-18-13-24(31)5-6-26(18)27-17-25(40-11-9-39(10-12-40)20(3)42)7-8-41(27)28(43)38(4)19(2)21-14-22(29(32,33)34)16-23(15-21)30(35,36)37/h5-6,13-16,19,25,27H,7-12,17H2,1-4H3/t19-,25+,27-/m1/s1 C[C@@H](N(C)C(=O)N1CC[C@@H](C[C@@H]1C1=C(C)C=C(F)C=C1)N1CCN(CC1)C(C)=O)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F 25 XGGTZCKQRWXCHW-WMTVXVAQSA-N 4131 C26H26N8O11S2 690.66 4402 -0.67 -3.72 376653-43-9 256.48 2 ceftobiprole medocaril cef- " -INDIGO-08151712132D 50 55 0 0 0 0 0 0 0 0999 V2000 0.3536 0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3609 -0.3241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3609 -1.1491 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3536 -1.5616 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1859 -1.1491 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1859 -0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7693 0.2593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3536 0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 1.3259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3609 1.3259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4970 -0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5832 -1.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3902 -1.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8027 -0.6016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2507 0.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4222 0.8184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6231 -0.5154 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1752 -1.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9288 -0.7930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8426 0.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0357 0.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2106 -1.2299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9004 -1.5616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6148 -1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3293 -1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6148 -0.3241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0438 -1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3293 -2.3866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6148 -2.7991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1300 -0.3286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9370 -0.1571 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.3495 -0.8716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7975 -1.4846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1699 -0.9578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3609 -1.9741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1859 -1.9741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6433 -1.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3578 -0.7930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6433 -2.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0722 -1.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7867 -0.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6015 -0.9220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9761 -0.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3927 0.3964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6577 0.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9226 0.3964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7909 -0.0579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 2 1 0 0 0 0 3 7 1 0 0 0 0 8 9 2 0 0 0 0 1 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 6 13 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 18 19 2 0 0 0 0 20 17 1 6 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 20 21 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 1 0 0 0 7 26 1 6 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 1 0 0 0 0 28 31 2 0 0 0 0 31 32 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 30 33 2 0 0 0 0 30 36 1 0 0 0 0 35 37 1 0 0 0 0 3 38 1 1 0 0 0 7 39 1 1 0 0 0 22 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 2 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 44 45 1 0 0 0 0 44 48 2 0 0 0 0 48 49 1 0 0 0 0 46 50 2 0 0 0 0 M END " a ceftobiprole prodrug f 2 11 13 0 0 7 9 NA 19 4 InChI=1S/C26H26N8O11S2/c1-10-14(45-26(41)44-10)8-43-25(40)32-4-3-13(7-32)33-5-2-11(20(33)36)6-12-9-46-22-16(21(37)34(22)17(12)23(38)39)28-19(35)15(30-42)18-29-24(27)47-31-18/h6,13,16,22,42H,2-5,7-9H2,1H3,(H,28,35)(H,38,39)(H2,27,29,31)/b11-6+,30-15-/t13-,16-,22-/m1/s1 CC1=C(COC(=O)N2CC[C@H](C2)N2CC\C(=C/C3=C(N4[C@H](SC3)[C@H](NC(=O)C(=N/O)\C3=NSC(N)=N3)C4=O)C(O)=O)C2=O)OC(=O)O1 39 HFTSMHTWUFCYMJ-YIOMYIDASA-N 4132 C6Ce2O12 544.286 4403 139-42-4 cerium oxalate f NA 4133 C72H100CoN18O17P 1579.607 4404 13870-90-1 608.02 cobamamide 3 f NA 3 4134 C12H26Cl5N2O(C5H12N)a(C15H32N)c(C14H32ClN2)d 4405 182815-43-6 colesevelam 26 An allylamine derivative that binds BILE ACIDS in the intestine and is used as an ANTICHOLESTEREMIC AGENT in the treatment of HYPERCHOLESTEROLEMIA and HYPERLIPIDEMIAS. f NA 18 4136 C22H18Cl2FNO3 434.29 4407 6.7 -5.82 68359-37-5 59.32 1 cyfluthrin " -INDIGO-08151712132D 29 31 0 0 0 0 0 0 0 0999 V2000 -1.3696 -2.4443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6551 -2.0328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3696 -3.2693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0840 -2.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0594 -2.4443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9152 -2.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0594 -3.2693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7738 -2.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6296 -2.4443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4862 -2.4443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7738 -1.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3461 -2.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2028 -2.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4862 -0.7943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0606 -2.4443 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.3461 -1.2078 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9172 -2.4443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2028 -1.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6317 -2.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9172 -0.7943 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6317 -1.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3482 -2.4443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3482 -0.7943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0606 -2.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0606 -1.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0594 -4.0943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0871 -0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9121 -0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 19 2 0 0 0 0 15 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 8 27 3 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 M END " effective against mosquitoes f 12 6 3 1 3 1 7 NA 4 0 InChI=1S/C22H18Cl2FNO3/c1-22(2)15(11-19(23)24)20(22)21(27)29-18(12-26)13-8-9-16(25)17(10-13)28-14-6-4-3-5-7-14/h3-11,15,18,20H,1-2H3 CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)C1=CC(OC2=CC=CC=C2)=C(F)C=C1 19 QQODLKZGRKWIFG-UHFFFAOYSA-N 4137 C30H44O9 548.673 4408 0.22 -3.83 508-77-0 131.75 1 cymarin " -INDIGO-08151712132D 42 47 0 0 0 0 0 0 0 0999 V2000 1.0721 -4.3497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -3.9364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 -5.1742 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7840 -4.7588 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0721 -6.0048 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3601 -4.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4981 -5.1742 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7840 -3.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 -6.8293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3601 -6.4201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7840 -6.4201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3519 -5.1742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2101 -4.7588 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4981 -6.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4981 -3.5108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3519 -6.0048 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2101 -5.5833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2101 -3.9282 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6340 -4.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0659 -6.4181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2101 -3.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9220 -3.5108 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6340 -3.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 -6.0048 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9220 -2.6863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4940 -6.4181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 -5.1803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6033 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2673 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2080 -6.0048 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4940 -4.7691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3660 -1.4117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5354 -1.4117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9220 -6.4181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2080 -5.1803 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4940 -3.9445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0628 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6361 -6.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9220 -4.7691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4981 -4.3497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7840 -5.5833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 -6.8293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 1 1 1 0 0 0 4 3 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 7 4 1 0 0 0 0 4 8 1 0 0 0 0 4 41 1 6 0 0 0 5 9 1 1 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 13 7 1 0 0 0 0 7 14 1 0 0 0 0 7 40 1 1 0 0 0 8 15 1 0 0 0 0 16 10 1 0 0 0 0 11 14 1 0 0 0 0 16 12 1 0 0 0 0 13 17 1 1 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 18 15 1 0 0 0 0 16 20 1 1 0 0 0 18 21 1 1 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 24 20 1 1 0 0 0 22 23 1 1 0 0 0 22 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 42 1 6 0 0 0 25 28 1 0 0 0 0 25 29 2 0 0 0 0 30 26 1 0 0 0 0 31 27 1 0 0 0 0 28 32 1 0 0 0 0 29 33 1 0 0 0 0 30 34 1 6 0 0 0 30 35 1 0 0 0 0 35 31 1 0 0 0 0 31 36 1 1 0 0 0 32 33 1 0 0 0 0 33 37 2 0 0 0 0 34 38 1 0 0 0 0 35 39 1 6 0 0 0 M END " f 0 26 4 0 0 2 5 NA 9 3 InChI=1S/C30H44O9/c1-17-26(33)23(36-3)13-25(38-17)39-19-4-9-28(16-31)21-5-8-27(2)20(18-12-24(32)37-15-18)7-11-30(27,35)22(21)6-10-29(28,34)14-19/h12,16-17,19-23,25-26,33-35H,4-11,13-15H2,1-3H3/t17-,19+,20-,21+,22-,23+,25+,26-,27-,28+,29+,30+/m1/s1 CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C2=CC(=O)OC2)O[C@H](C)[C@H]1O 30 XQCGNURMLWFQJR-ZNDDOCHDSA-N 4138 C22H19Cl2NO3 416.3 4409 6.75 -5.68 52315-07-8 59.32 1 cypermethrin " -INDIGO-08151712132D 28 30 0 0 0 0 0 0 0 0999 V2000 -1.3695 -2.4443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6551 -2.0328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3695 -3.2692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0840 -2.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0594 -2.4443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9151 -2.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4995 -1.3183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0594 -3.2692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7738 -2.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6295 -2.4443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -0.9069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0830 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8844 -3.2692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4862 -2.4443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7738 -1.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3460 -2.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2027 -2.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4862 -0.7943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0605 -2.4443 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.3460 -1.2078 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9171 -2.4443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2027 -1.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6316 -2.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6316 -1.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3481 -2.4443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3481 -0.7943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0605 -2.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0605 -1.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 3 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 2 0 0 0 0 18 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 M END " f 12 6 3 1 2 1 7 NA 4 0 InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3 CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)C1=CC(OC2=CC=CC=C2)=CC=C1 19 KAATUXNTWXVJKI-UHFFFAOYSA-N 4139 C28H54N8 502.796 4410 -0.25 -4.03 110078-46-1 78.66 2 plerixafor 1 " -INDIGO-08151712132D 36 38 0 0 0 0 0 0 0 0999 V2000 1.4267 -1.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7134 -2.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1401 -2.4017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -1.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7134 -3.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1401 -3.2337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8515 -1.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7134 -2.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -3.6384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8515 -3.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8515 -1.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7134 -3.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8515 -4.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5648 -0.7420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4267 -3.6384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5648 -4.8934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2761 -1.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1401 -3.2255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2761 -4.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2761 -1.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1401 -2.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8515 -3.6425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2761 -3.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9875 -2.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8515 -1.9807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8515 -4.4724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9875 -3.2337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8515 -1.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5628 -4.8873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5628 -0.7359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2741 -4.4724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2741 -1.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2741 -3.6425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2741 -1.9807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9875 -3.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9875 -2.3956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 35 36 1 0 0 0 0 M END " Plerixafor is an inhibitor of the CXCR4 chemokine receptor and blocks binding of its cognate ligand, stromal cell-derived factor-1alpha (SDF-1alpha). SDF-1alpha and CXCR4 are recognized to play a role in the trafficking and homing of human hematopoietic stem cells (HSCs) to the marrow compartment. Once in the marrow, stem cell CXCR4 can act to help anchor these cells to the marrow matrix, either directly via SDF-1α or through the induction of other adhesion molecules. Treatment with plerixafor resulted in leukocytosis and elevations in circulating hematopoietic progenitor cells in mice, dogs and humans. CD34+ cells mobilized by plerixafor were capable of engraftment with long-term repopulating capacity up to one year in canine transplantation models. f 6 22 0 0 0 0 4 NA 8 6 InChI=1S/C28H54N8/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36/h5-8,29-34H,1-4,9-26H2 C(N1CCCNCCNCCCNCC1)C1=CC=C(CN2CCCNCCNCCCNCC2)C=C1 14 1 YIQPUIGJQJDJOS-UHFFFAOYSA-N OFP 4141 C21H23NO5 369.417 4412 1.57 -3.14 561-27-3 65.07 0 diamorphine -orphine " -INDIGO-08151712132D 30 34 0 0 0 0 0 0 0 0999 V2000 2.3645 -4.3994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0789 -3.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -3.9858 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7934 -4.3994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0789 -3.1608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -3.9858 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0635 -3.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4135 -3.2796 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0266 -4.5549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -2.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4115 -3.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -2.5712 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0020 -2.5671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -3.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -2.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4135 -1.8650 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0020 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -3.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4115 -1.8650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -2.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8230 -1.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3645 -4.3994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0615 -3.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5374 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0789 -3.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7934 -4.3994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0789 -3.1608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2385 -1.8588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -4.8108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2488 -1.3818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 1 1 6 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 8 6 1 0 0 0 0 6 9 1 0 0 0 0 6 29 1 1 0 0 0 7 10 2 0 0 0 0 8 11 1 6 0 0 0 12 8 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 12 10 1 0 0 0 0 11 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 12 28 1 1 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 19 1 0 0 0 0 16 21 1 0 0 0 0 16 30 1 6 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 20 23 2 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 M END " A narcotic analgesic that may be habit-forming. It is a controlled substance (opium derivative) listed in the U.S. Code of Federal Regulations, Title 21 Parts 329.1, 1308.11 (1987). Sale is forbidden in the United States by Federal statute. (Merck Index, 11th ed) f 6 11 4 0 0 2 4 NA 6 0 InChI=1S/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2,1-3H3/t14-,15+,17-,20-,21-/m0/s1 CN1CC[C@]23[C@H]4OC5=C(OC(C)=O)C=CC(C[C@@H]1[C@@H]2C=C[C@@H]4OC(C)=O)=C35 26 GVGLGOZIDCSQPN-PVHGPHFFSA-N OFP 4142 C9H9Br2NO3 338.983 4413 -0.66 -3.45 300-38-9 83.55 0 dibromotyrosine " -INDIGO-08151712132D 15 15 0 0 0 0 0 0 0 0999 V2000 -1.0607 0.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7752 -0.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7752 -0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0607 -1.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3462 -0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3462 -0.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4897 -1.3554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0607 -2.1804 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.4897 0.2946 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.3682 0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 -0.1179 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7972 0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 -0.9429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5116 -0.1179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7972 1.1196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 2 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 1 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 M END " f 6 2 1 0 2 1 3 NA 4 3 InChI=1S/C9H9Br2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1 N[C@@H](CC1=CC(Br)=C(O)C(Br)=C1)C(O)=O 7 COESHZUDRKCEPA-ZETCQYMHSA-N 4143 C16H22O4 278.348 4414 4.73 -4.67 84-74-2 52.6 0 dibutylphthalate " -INDIGO-08151712132D 20 20 0 0 0 0 0 0 0 0999 V2000 0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 M END " A plasticizer used in most plastics and found in water, air, soil, plants and animals. It may have some adverse effects with long-term exposure. f 6 8 2 0 0 2 10 NA 4 0 InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 CCCCOC(=O)C1=C(C=CC=C1)C(=O)OCCCC 10 DOIRQSBPFJWKBE-UHFFFAOYSA-N 4144 C12H22O4 230.304 4415 3.6 -2.83 141-03-7 52.6 0 dibutylsuccinate " -INDIGO-08151712132D 16 15 0 0 0 0 0 0 0 0999 V2000 1.0734 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7883 -1.5630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -2.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9330 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6480 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9330 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6480 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 M END " f 0 10 2 0 0 2 11 NA 4 0 InChI=1S/C12H22O4/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2/h3-10H2,1-2H3 CCCCOC(=O)CCC(=O)OCCCC 4 YUXIBTJKHLUKBD-UHFFFAOYSA-N 5612 5408 2055732-84-6 viltolarsen -rsen " Mrv2001 12112018160D 0 0 0 0 0 999 V3000 M V30 BEGIN CTAB M V30 COUNTS 0 0 0 0 0 M V30 BEGIN ATOM M V30 END ATOM M V30 END CTAB M END " Viltolarsen is an antisense oligonucleotide indicated for the treatment of Duchenne muscular dystrophy (DMD) in patients. It is designed to bind to exon 53 of dystrophin pre-mRNA resulting in exclusion of this exon during mRNA processing in patients with genetic mutations that are amenable to exon 53 skipping. Exon 53 skipping is intended to allow for production of an internally truncated dystrophin protein in patients with genetic mutations that are amenable to exon 53 skipping. f NA 4146 C4H10O 74.123 4417 0.87 -0.28 60-29-7 9.23 0 diethyl ether " -INDIGO-08151712132D 5 4 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.1492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 M END " f 0 4 0 0 0 0 2 NA 1 0 InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3 CCOCC 0 RTZKZFJDLAIYFH-UHFFFAOYSA-N 4148 C12H17NO 191.274 4418 2.16 -2.06 134-62-3 20.31 0 diethyltoluamide 2 " -INDIGO-08151712132D 14 14 0 0 0 0 0 0 0 0999 V2000 0.3582 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 14 1 0 0 0 0 M END " A compound used as a topical insect repellent that may cause irritation to eyes and mucous membranes, but not to the skin. f 6 5 1 0 0 1 3 NA 2 0 InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 CCN(CC)C(=O)C1=CC(C)=CC=C1 8 2 MMOXZBCLCQITDF-UHFFFAOYSA-N 4149 C14H18As2N2O6 460.149 4419 -1.05 -3.44 3639-19-8 139.12 1 difetarsone " -INDIGO-08151712132D 24 25 0 0 0 0 0 0 0 0999 V2000 -3.9305 -4.3379 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 -3.5170 -5.0524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -3.9264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3420 -5.0524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -3.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -3.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -4.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -2.6879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.1014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -1.4514 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 3.5170 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -1.8629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3420 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 M END " f 12 2 0 0 0 0 7 NA 8 6 InChI=1S/C14H18As2N2O6/c19-15(20,21)11-1-5-13(6-2-11)17-9-10-18-14-7-3-12(4-8-14)16(22,23)24/h1-8,17-18H,9-10H2,(H2,19,20,21)(H2,22,23,24) O[As](O)(=O)C1=CC=C(NCCNC2=CC=C(C=C2)[As](O)(O)=O)C=C1 14 YQVALJGIKVYRNI-UHFFFAOYSA-N 4150 C32H43N5O5 577.726 4420 5.6 -3.34 25447-66-9 118.21 2 dihydroergocryptine 2 -erg- " -INDIGO-08151712132D 45 51 0 0 0 0 0 0 0 0999 V2000 1.9877 -2.8885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1628 -2.8885 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3398 -2.8905 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5763 -2.1761 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5763 -3.6029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0737 -2.1740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3398 -4.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1628 -1.4575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3992 -2.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1628 -4.3153 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8987 -2.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3398 -1.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2457 -4.9008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5763 -0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3992 -0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1628 -5.4760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9877 -4.3153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6131 -2.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0614 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4504 -5.8895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4012 -3.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4012 -5.0297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3276 -2.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6131 -3.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2641 -5.4760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4504 -6.7145 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2641 -7.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1628 -7.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2641 -7.9612 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1628 -7.9612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9765 -8.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4504 -8.3768 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8772 -8.3748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9765 -9.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6889 -7.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4504 -9.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2641 -9.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6889 -9.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4012 -8.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2641 -10.4567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6889 -10.4567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4012 -9.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2641 -8.7862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4504 -7.5518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7513 -2.1761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 45 1 6 0 0 0 10 5 1 0 0 0 0 6 11 1 1 0 0 0 6 12 1 0 0 0 0 10 7 1 0 0 0 0 7 13 2 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 1 0 0 0 10 17 1 6 0 0 0 11 18 1 0 0 0 0 12 19 2 0 0 0 0 14 15 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 20 25 2 0 0 0 0 26 20 1 1 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 29 27 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 43 1 6 0 0 0 32 30 1 0 0 0 0 30 33 1 0 0 0 0 31 34 2 0 0 0 0 31 35 1 0 0 0 0 32 36 1 0 0 0 0 32 44 1 1 0 0 0 34 37 1 0 0 0 0 34 38 1 0 0 0 0 35 39 2 0 0 0 0 36 37 1 0 0 0 0 37 40 2 0 0 0 0 38 41 1 0 0 0 0 38 42 2 0 0 0 0 39 42 1 0 0 0 0 40 41 1 0 0 0 0 M END " A 9,10alpha-dihydro derivative of ERGOTAMINE that contains an isopropyl sidechain at the 2' position and an alpha-isobutyl sidechain at 5'alpha position of the molecule. f 8 21 3 0 0 3 5 NA 10 3 InChI=1S/C32H43N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,15,17-18,20,22,24-26,33,41H,7,10-14,16H2,1-5H3,(H,34,38)/t20-,22-,24-,25+,26+,31-,32+/m1/s1 CC(C)C[C@@H]1N2C(=O)[C@](NC(=O)[C@@H]3C[C@H]4[C@@H](CC5=CNC6=CC=CC4=C56)N(C)C3)(O[C@@]2(O)[C@@H]2CCCN2C1=O)C(C)C 36 2 PBUNVLRHZGSROC-VTIMJTGVSA-N 4151 C3H6I2O 311.889 4421 1.26 -2.74 534-08-7 20.23 0 diiodohydroxypropane " -INDIGO-08151712132D 6 5 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.1492 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -1.1492 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 M END " f 0 3 0 0 2 0 2 NA 1 1 InChI=1S/C3H6I2O/c4-1-3(6)2-5/h3,6H,1-2H2 OC(CI)CI 0 DNKPFCQEGBJJTE-UHFFFAOYSA-N 4152 C11H15NO4 225.244 4422 0.24 -2.1 37178-37-3 92.78 0 etilevodopa -dopa " -INDIGO-08151712132D 16 16 0 0 0 0 0 0 0 0999 V2000 -0.3585 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -1.9747 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0734 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -2.8002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5011 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -1.5630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -3.2140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 1 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 M END " is the ethyl ester of levodopa; an antiparkinson drug f 6 4 1 0 0 1 5 NA 5 3 InChI=1S/C11H15NO4/c1-2-16-11(15)8(12)5-7-3-4-9(13)10(14)6-7/h3-4,6,8,13-14H,2,5,12H2,1H3/t8-/m0/s1 CCOC(=O)[C@@H](N)CC1=CC(O)=C(O)C=C1 8 NULMGOSOSZBEQL-QMMMGPOBSA-N 4432 C10H14NO6P 275.197 4683 1.88 -2.28 311-45-5 90.58 0 paraoxon " -INDIGO-08151712132D 18 18 0 0 0 0 0 0 0 0999 V2000 1.0707 -1.1485 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 M CHG 2 16 1 17 -1 M END " An organophosphate cholinesterase inhibitor that is used as a pesticide. f 6 4 0 0 0 0 7 NA 7 0 InChI=1S/C10H14NO6P/c1-3-15-18(14,16-4-2)17-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3 CCOP(=O)(OCC)OC1=CC=C(C=C1)[N+]([O-])=O 11 WYMSBXTXOHUIGT-UHFFFAOYSA-N 4153 C22H27NO 321.464 4423 4.05 -5.45 524-83-4 12.47 0 etybenzatropine -trop- " -INDIGO-08151712132D 24 27 0 0 0 0 0 0 0 0999 V2000 52.5461 51.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.8317 50.7385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 51.1172 51.1500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 50.6014 50.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.7764 50.5051 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 50.1899 51.3587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 50.1899 52.3129 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 50.9351 51.9546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.4468 51.9546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.2606 51.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.1480 51.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.4356 51.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.2606 50.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.2606 49.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.9771 49.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.6895 49.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.6895 50.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.9771 51.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.5461 51.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.8317 52.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.8317 53.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.5461 53.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.2606 53.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.2606 52.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 1 19 1 0 0 0 0 3 2 1 1 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 6 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 6 1 6 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 10 9 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 17 16 1 0 0 0 0 18 17 2 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 23 22 1 0 0 0 0 24 23 2 0 0 0 0 M END " minor descriptor (65-66); major descriptor (66-79); on-line search ETHYBENZTROPINE (65-79); Index Medicus search ETHYBENZTROPINE (66-79); RN given refers to (endo)-isomer of parent cpd f 12 10 0 0 0 0 5 NA 2 0 InChI=1S/C22H27NO/c1-2-23-19-13-14-20(23)16-21(15-19)24-22(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19-22H,2,13-16H2,1H3/t19-,20+,21+ CCN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(C1=CC=CC=C1)C1=CC=CC=C1 21 PHTMLLGDZBZXMW-AERCQKQUSA-N 4154 C59H84N2O18 1109.317 4424 -1.46 -5.07 1403-17-4 356.38 3 candicidin -tricin " -INDIGO-08151712132D 80 83 0 0 1 0 0 0 0 0999 V2000 -5.2146 1.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5002 2.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7857 1.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7857 1.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5002 0.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0712 0.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0712 -0.2149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7857 -0.6274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5002 -0.2149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7857 -1.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0712 -1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0712 -2.6899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3568 -1.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6423 -1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9278 -1.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2133 -1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2133 -2.6899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5011 -1.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2156 -1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2156 -2.6899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9301 -1.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6445 -1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6445 -2.6899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3590 -1.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0735 -1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0735 -2.6899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7880 -1.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5024 -1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7880 -2.2774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5024 -2.6899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2169 -3.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2169 -3.9274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9314 -2.6899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9314 -1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6458 -1.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6458 -0.6274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3603 -0.2149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0748 -0.6274 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0748 -1.4524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7892 -1.8649 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7892 -2.6899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5037 -1.4524 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2182 -1.8649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5037 -0.6274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2182 -0.2149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7892 -0.2149 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7892 0.6101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9314 -0.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9314 0.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2169 1.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5024 0.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7880 1.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0735 0.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3590 1.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6445 0.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9301 1.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2156 0.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5011 1.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2133 0.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9278 1.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6423 0.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3568 1.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3568 1.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2169 -1.4524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6458 -3.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3603 -2.6899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6458 -3.9274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5002 3.0851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7857 3.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2146 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2146 4.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5002 4.7351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9291 4.7351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9291 5.5601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6436 5.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3581 5.5601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0725 5.9726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3581 4.7351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6436 4.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6423 -2.6899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 38 37 1 1 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 1 0 0 0 40 42 1 0 0 0 0 42 43 1 6 0 0 0 42 44 1 0 0 0 0 44 45 1 6 0 0 0 44 46 1 0 0 0 0 38 46 1 0 0 0 0 46 47 1 1 0 0 0 48 36 1 0 0 0 0 48 49 2 0 0 0 0 50 49 1 0 0 0 0 50 51 2 0 0 0 0 52 51 1 0 0 0 0 52 53 2 0 0 0 0 54 53 1 0 0 0 0 54 55 2 0 0 0 0 56 55 1 0 0 0 0 56 57 2 0 0 0 0 58 57 1 0 0 0 0 58 59 2 0 0 0 0 60 59 1 0 0 0 0 60 61 2 0 0 0 0 61 62 1 0 0 0 0 6 62 1 0 0 0 0 62 63 1 0 0 0 0 34 64 1 0 0 0 0 28 64 1 0 0 0 0 33 65 1 0 0 0 0 65 66 1 0 0 0 0 65 67 2 0 0 0 0 2 68 1 0 0 0 0 68 69 1 0 0 0 0 68 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 73 74 2 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 76 77 1 0 0 0 0 76 78 1 0 0 0 0 78 79 2 0 0 0 0 73 79 1 0 0 0 0 14 80 1 0 0 0 0 M END " Mixture of antifungal heptaene macrolides from Streptomyces griseus or Actinomyces levoris used topically in candidiasis. The antibiotic complex is composed of candicidins A, B, C, and D, of which D is the major component. f 6 34 19 0 0 5 10 NA 20 11 InChI=1S/C59H84N2O18/c1-35-18-15-13-11-9-7-5-6-8-10-12-14-16-21-46(77-58-55(72)53(61)54(71)38(4)76-58)31-50-52(57(73)74)49(69)34-59(75,79-50)33-45(66)29-44(65)28-43(64)27-41(62)19-17-20-42(63)30-51(70)78-56(35)37(3)26-36(2)47(67)32-48(68)39-22-24-40(60)25-23-39/h5-16,18,21-25,35-38,43-47,49-50,52-56,58,64-67,69,71-72,75H,17,19-20,26-34,60-61H2,1-4H3,(H,73,74)/b6-5+,9-7+,10-8+,13-11+,14-12+,18-15+,21-16+/t35?,36?,37?,38-,43?,44?,45?,46?,47?,49?,50?,52?,53-,54-,55+,56?,58+,59?/m1/s1 CC(CC(C)C1OC(=O)CC(=O)CCCC(=O)CC(O)CC(O)CC(O)CC2(O)CC(O)C(C(CC(O[C@@H]3O[C@H](C)[C@@H](O)[C@@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\C1C)O2)C(O)=O)C(O)CC(=O)C1=CC=C(N)C=C1 33 YKSVGLFNJPQDJE-YDMQLZBCSA-N OFM 4156 C11H19N5O3 269.305 4426 5634-34-4 69.3 bufylline -fylline f NA 5613 5409 1535963-91-7 satralizumab -zumab " Mrv2001 12112022530D 0 0 0 0 0 999 V3000 M V30 BEGIN CTAB M V30 COUNTS 0 0 0 0 0 M V30 BEGIN ATOM M V30 END ATOM M V30 END CTAB M END " Satralizumab-mwge is a recombinant humanized anti-human interleukin 6 (IL-6) receptor monoclonal antibody based on a human IgG2 framework. It is an interleukin-6 (IL-6) receptor antagonist indicated for the treatment of neuromyelitis optica spectrum disorder (NMOSD) in adult patients. The precise mechanism by which satralizumab-mwge exerts therapeutic effects in NMOSD is unknown but is presumed to involve inhibition of IL-6-mediated signaling through binding to soluble and membrane-bound IL-6 receptors. f NA 4166 CH11AlMg3O12 314.984 4435 66827-12-1 63.19 almagate crystalline cpd with empirical formula Al2Mg6(OH)14(CO3)2 f NA 4168 C20H21AlCl2O7 471.26 4437 24818-79-9 aluminium clofibrate -fibrate f NA 4170 Al2O3 101.96 4438 -1.75 1344-28-1 27.69 aluminium oxide " -INDIGO-08151712132D 5 6 0 0 0 0 0 0 0 0999 V2000 -2.3277 -1.0018 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 0.2062 -1.0018 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 -1.1196 -1.0018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0372 -0.3006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0666 -1.6735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 3 2 1 0 0 0 0 1 4 1 0 0 0 0 4 2 1 0 0 0 0 1 5 1 0 0 0 0 5 2 1 0 0 0 0 M END " f 0 0 0 0 0 0 0 NA 3 0 InChI=1S/2Al.3O O1[Al]2O[Al]1O2 6 TWNQGVIAIRXVLR-UHFFFAOYSA-N 4171 AlO4P 121.951 4439 7784-30-7 86.25 aluminium phosphate 3 gel used as immunologic adjuvent; RN given refers to Al salt f NA 3 4172 C48H56N6O10S2 941.13 4440 5928-84-7 95.94 benzathine phenoxymethylpenicillin -cillin f NA 1929 C14H10Cl4 320.03 1820 6.06 -7.53 53-19-0 1 mitotane 2 mito- " -INDIGO-08151712102D 18 19 0 0 0 0 0 0 0 0999 V2000 0.3583 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -0.7370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -0.7370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.1484 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.6234 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 12 16 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 M END " A derivative of the insecticide DICHLORODIPHENYLDICHLOROETHANE that specifically inhibits cells of the adrenal cortex and their production of hormones. It is used to treat adrenocortical tumors and causes CNS damage, but no bone marrow depression. f 12 2 0 0 4 0 3 NA 0 0 InChI=1S/C14H10Cl4/c15-10-7-5-9(6-8-10)13(14(17)18)11-3-1-2-4-12(11)16/h1-8,13-14H ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=C(Cl)C=CC=C1 12 2 JWBOIMRXGHLCPP-UHFFFAOYSA-N OFP 4173 Ca3O8P2 310.174 4441 7758-87-4 86.25 calcium phosphate 3 refers to unspecified salt; see other calcium phosphates f NA 3 4174 C13H21NO6 287.312 4442 2174-16-5 60.36 trolamine salicylate 42 f NA 42 4175 Fe2O3 159.687 4443 -1.75 1309-37-1 43.37 ferric oxide 65 " -INDIGO-08151712132D 5 4 0 0 0 0 0 0 0 0999 V2000 -3.4709 -0.3433 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 -2.2334 -1.0578 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 -3.8834 0.3712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4084 -1.0578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0584 -1.0578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 4 2 0 0 0 0 1 5 1 0 0 0 0 5 2 1 0 0 0 0 M END " A glucaric acid-iron conjugate that is used in the treatment of IRON-DEFICIENCY ANEMIA, including in patients with chronic kidney disease, when oral iron therapy is ineffective or impractical. f 0 0 0 0 0 0 2 NA 3 0 InChI=1S/2Fe.3O O=[Fe]O[Fe]=O 2 64 JEIPFZHSYJVQDO-UHFFFAOYSA-N 4176 C17H25NO2 275.392 4444 6.12 -4.67 134-09-8 52.32 1 meradimate 33 " -INDIGO-08151712132D 20 21 0 0 0 0 0 0 0 0999 V2000 -1.4269 -4.7085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1475 -5.1077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7186 -5.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -5.6870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 M END " f 6 10 1 0 0 1 4 NA 3 1 InChI=1S/C17H25NO2/c1-11(2)13-9-8-12(3)10-16(13)20-17(19)14-6-4-5-7-15(14)18/h4-7,11-13,16H,8-10,18H2,1-3H3 CC(C)C1CCC(C)CC1OC(=O)C1=C(N)C=CC=C1 12 26 SOXAGEOHPCXXIO-UHFFFAOYSA-N 4177 CH6N2O3 94.07 4445 124-43-6 69.11 carbamide peroxide 86 A urea peroxide compound that is commonly used in tooth whitening agents; topical anti-infective agents, and earwax remover. f NA 86 4183 C23H16O3 340.378 4450 3.54 -5.65 82-66-6 51.21 0 diphenadione " -INDIGO-08151712132D 26 29 0 0 0 0 0 0 0 0999 V2000 1.0727 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5036 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -4.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -4.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5036 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -5.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -5.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2272 -3.7954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -5.4229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 13 21 2 0 0 0 0 14 21 1 0 0 0 0 15 22 2 0 0 0 0 16 22 1 0 0 0 0 18 20 2 0 0 0 0 18 23 1 0 0 0 0 20 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 M END " major descriptor (66-86); on-line search PHENINDIONE (66-74); PHENINDIONE/AA (75-86); INDEX MEDICUS search DIPHENADIONE (66-86); RN given refers to parent cpd f 18 2 3 0 0 3 4 NA 3 0 InChI=1S/C23H16O3/c24-21-17-13-7-8-14-18(17)22(25)20(21)23(26)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19-20H O=C(C(C1=CC=CC=C1)C1=CC=CC=C1)C1C(=O)C2=C(C=CC=C2)C1=O 25 JYGLAHSAISAEAL-UHFFFAOYSA-N 4184 C21H29O8P 440.429 4451 -0.05 -3.01 125-02-0 141.36 0 prednisolone sodium phosphate 33 pred- " -INDIGO-08151712132D 33 36 0 0 0 0 0 0 0 0999 V2000 0.3543 -2.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -3.1044 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3543 -3.9378 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0669 -2.6887 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3584 -2.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -4.3535 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7795 -3.9378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -1.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -2.2771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7795 -3.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -3.1044 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0710 -3.9378 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3584 -5.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -1.4518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 -1.4518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -2.6928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7836 -4.3535 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0710 -5.6006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -1.8634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7836 -3.5283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7836 -5.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -3.9378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2109 -1.4518 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -5.6006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2109 -4.3535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7993 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9255 -1.8634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6245 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2109 -5.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9255 -5.5965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -3.5283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -4.7631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -4.7631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 33 1 6 0 0 0 4 8 1 1 0 0 0 4 9 1 6 0 0 0 4 10 1 0 0 0 0 11 5 1 0 0 0 0 12 6 1 0 0 0 0 6 13 1 0 0 0 0 6 31 1 1 0 0 0 7 10 1 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 12 11 1 0 0 0 0 11 16 1 1 0 0 0 12 17 1 0 0 0 0 12 32 1 6 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 17 20 1 1 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 21 1 0 0 0 0 19 23 1 0 0 0 0 21 24 2 0 0 0 0 22 25 2 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 25 29 1 0 0 0 0 29 30 2 0 0 0 0 M END " f 0 15 6 0 0 2 4 NA 8 4 InChI=1S/C21H29O8P/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19/h5,7,9,14-16,18,23,25H,3-4,6,8,10-11H2,1-2H3,(H2,26,27,28)/t14-,15-,16-,18+,19-,20-,21-/m0/s1 C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)COP(O)(O)=O 24 28 JDOZJEUDSLGTLU-VWUMJDOOSA-N OFP 4185 C25H32ClFO5 466.97 4452 3.49 -5.05 25122-46-7 80.67 0 clobetasol propionate 154 -betasol " -INDIGO-08151712132D 34 37 0 0 0 0 0 0 0 0999 V2000 1.4559 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1228 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7413 -1.9740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5344 -0.8478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5344 -2.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7413 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0287 -2.3897 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4539 -2.3897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2491 -1.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4559 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0266 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0287 -1.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0287 -3.2231 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6839 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1686 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4539 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1706 -1.1488 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6839 -3.6388 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3966 -2.3897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3966 -3.2231 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6839 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1112 -1.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3966 -4.0484 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1092 -3.6388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3966 -4.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1092 -2.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1092 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8238 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8238 -4.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5364 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5364 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2511 -4.8818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6839 -2.8136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0287 -4.0484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 1 1 6 0 0 0 3 6 1 1 0 0 0 7 3 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 1 0 0 0 13 7 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 1 0 0 0 8 16 1 0 0 0 0 10 17 1 0 0 0 0 13 16 1 0 0 0 0 13 18 1 0 0 0 0 13 34 1 6 0 0 0 19 14 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 33 1 1 0 0 0 20 19 1 0 0 0 0 19 22 1 1 0 0 0 20 23 1 6 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 24 26 1 1 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 25 27 1 0 0 0 0 27 29 2 0 0 0 0 28 30 2 0 0 0 0 29 31 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 M END " A derivative of PREDNISOLONE with high glucocorticoid activity and low mineralocorticoid activity. Absorbed through the skin faster than FLUOCINONIDE, it is used topically in treatment of PSORIASIS but may cause marked adrenocortical suppression. f 0 18 7 0 2 3 5 NA 5 1 InChI=1S/C25H32ClFO5/c1-5-21(31)32-25(20(30)13-26)14(2)10-18-17-7-6-15-11-16(28)8-9-22(15,3)24(17,27)19(29)12-23(18,25)4/h8-9,11,14,17-19,29H,5-7,10,12-13H2,1-4H3/t14-,17-,18-,19-,22-,23-,24-,25-/m0/s1 CCC(=O)O[C@@]1([C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(=O)CCl 24 145 CBGUOGMQLZIXBE-XGQKBEPLSA-N OFP 4186 C8H18N2O4 206.242 4453 52315-76-1 89.34 lysine acetate 22 f NA 16 4187 C27H40O3 412.614 4454 6.97 -5.98 58-20-8 43.37 1 testosterone cypionate 36 -testosterone " -INDIGO-08151712132D 33 37 0 0 0 0 0 0 0 0999 V2000 -2.4532 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4532 -4.4641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7406 -4.0484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4532 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1658 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0280 -4.4641 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7406 -3.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7406 -5.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1658 -5.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8784 -4.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3153 -4.0484 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0280 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0280 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8784 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3153 -3.2149 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1119 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5931 -5.7070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3153 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3973 -2.7993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1119 -3.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3973 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1119 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8266 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1119 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5433 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2580 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4955 -2.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9398 -1.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3269 -2.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5931 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0280 -3.6388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7406 -4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3153 -4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 32 1 6 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 31 1 1 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 9 14 1 0 0 0 0 10 14 1 0 0 0 0 15 11 1 0 0 0 0 11 16 1 0 0 0 0 11 33 1 6 0 0 0 15 13 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 1 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 1 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 30 1 0 0 0 0 M END " cypionate ester of the androgenic hormone testosterone f 0 23 4 0 0 2 5 NA 3 0 InChI=1S/C27H40O3/c1-26-15-13-20(28)17-19(26)8-9-21-22-10-11-24(27(22,2)16-14-23(21)26)30-25(29)12-7-18-5-3-4-6-18/h17-18,21-24H,3-16H2,1-2H3/t21-,22-,23-,24-,26-,27-/m0/s1 C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1 27 29 HPFVBGJFAYZEBE-ZLQWOROUSA-N OFP 4188 C6H11FO5 181.15 4455 -2.01 0.15 105851-17-0 90.15 0 fludeoxyglucose (18F) 41 " -INDIGO-08151712132D 12 12 0 0 0 0 0 0 0 0999 V2000 1.0700 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7840 -2.7968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -2.7968 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3560 -3.2100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3560 -1.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -4.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0721 -2.7968 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3560 -1.5610 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7861 -3.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0721 -1.9723 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3560 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -1.4301 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 6 0 0 0 4 3 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 1 0 0 0 7 4 1 0 0 0 0 8 5 1 0 0 0 0 7 9 1 6 0 0 0 10 7 1 0 0 0 0 10 8 1 0 0 0 0 8 11 1 1 0 0 0 10 12 1 1 0 0 0 M ISO 1 12 18 M END " f 0 6 0 0 1 0 1 NA 5 4 InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4-,5-,6+/m1/s1/i7-1 OC[C@H]1O[C@H](O)[C@H]([18F])[C@@H](O)[C@@H]1O 4 40 ZCXUVYAZINUVJD-AHXZWLDOSA-N OFP 4199 C20H8Br4O5 647.895 4466 5.49 -5.53 17372-87-1 75.99 2 eosin " -INDIGO-08151712132D 29 33 0 0 0 0 0 0 0 0999 V2000 1.2914 -5.8746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7090 -5.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7090 -4.4627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7131 -5.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -3.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7131 -4.4627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4242 -5.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7131 -2.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7090 -2.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4242 -4.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1353 -5.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7131 -1.9739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4242 -3.2183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7090 -1.9739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4201 -3.2183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1353 -4.4627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -1.5591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4242 -1.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1353 -2.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4201 -1.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1333 -2.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4242 -0.7356 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.1353 -1.9739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8484 -3.2162 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.4201 -0.7356 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.1333 -1.9739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8464 -3.2162 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.8484 -1.5611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8464 -1.5611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 14 17 1 0 0 0 0 14 20 2 0 0 0 0 15 21 1 0 0 0 0 18 22 1 0 0 0 0 18 23 2 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 23 28 1 0 0 0 0 26 29 1 0 0 0 0 M END " f 18 1 1 0 4 1 0 NA 5 2 InChI=1S/C20H8Br4O5/c21-11-5-9-17(13(23)15(11)25)28-18-10(6-12(22)16(26)14(18)24)20(9)8-4-2-1-3-7(8)19(27)29-20/h1-6,25-26H OC1=C(Br)C2=C(C=C1Br)C1(OC(=O)C3=C1C=CC=C3)C1=CC(Br)=C(O)C(Br)=C1O2 27 DBZJJPROPLPMSN-UHFFFAOYSA-N 4189 C25H34O8 462.539 4456 2.19 -3.85 125-04-2 138.2 0 hydrocortisone succinate 8 -cort- " -INDIGO-08151712132D 36 39 0 0 0 0 0 0 0 0999 V2000 -0.7208 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7208 -3.2150 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7208 -4.0484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0061 -2.7993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4334 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4334 -4.4641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7065 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -2.3877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7065 -3.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1460 -3.2150 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1460 -4.0484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4334 -5.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7208 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8607 -2.8034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8587 -4.4641 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1460 -5.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8587 -3.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8587 -5.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5713 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1379 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5713 -5.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2839 -4.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1379 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2839 -5.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5672 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9986 -5.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2818 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9965 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2818 -2.7993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4334 -3.6389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1460 -4.8737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7208 -4.8737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 36 1 6 0 0 0 4 8 1 1 0 0 0 4 9 1 6 0 0 0 4 10 1 0 0 0 0 11 5 1 0 0 0 0 12 6 1 0 0 0 0 6 13 1 0 0 0 0 6 34 1 1 0 0 0 7 10 1 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 12 11 1 0 0 0 0 11 16 1 1 0 0 0 12 17 1 0 0 0 0 12 35 1 6 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 17 20 1 1 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 21 1 0 0 0 0 19 23 1 0 0 0 0 21 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 23 27 2 0 0 0 0 24 28 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 M END " f 0 19 6 0 0 4 7 NA 8 3 InChI=1S/C25H34O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1 C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(O)=O 25 4 VWQWXZAWFPZJDA-CGVGKPPMSA-N OFP 4190 C22H38O4Zn 431.92 4457 557-08-4 40.13 zinc undecylenate 9 f NA 9 4191 C13H15N3O4S 309.34 4458 1.03 -3.36 80-74-0 106.5 0 sulfisoxazole acetyl 2 " -INDIGO-08151712132D 21 22 0 0 0 0 0 0 0 0999 V2000 -0.5016 -2.4259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2129 -2.0124 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5016 -3.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2160 -2.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6244 -1.2979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2006 -1.2979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9274 -2.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2129 -3.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2160 -3.6624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0472 -2.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9499 -1.2406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9274 -3.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6439 -2.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5323 -2.6797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2867 -1.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6029 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6439 -3.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3563 -2.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0707 -0.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3563 -3.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0707 -3.6624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 2 0 0 0 0 4 10 2 0 0 0 0 4 11 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 17 20 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 M END " f 9 3 1 0 0 1 2 NA 7 1 InChI=1S/C13H15N3O4S/c1-8-9(2)15-20-13(8)16(10(3)17)21(18,19)12-6-4-11(14)5-7-12/h4-7H,14H2,1-3H3 CC(=O)N(C1=C(C)C(C)=NO1)S(=O)(=O)C1=CC=C(N)C=C1 16 2 JFNWFXVFBDDWCX-UHFFFAOYSA-N OFM 4192 C29H38N4O6S 570.71 4459 54-35-3 86.71 procaine benzylpenicillin 8 Semisynthetic antibiotic prepared by combining penicillin G with PROCAINE. f NA 6 4200 C20H23N3O4 369.421 4467 1.04 -3.78 86880-51-5 114.61 0 epanolol -olol " -INDIGO-08151712132D 27 28 0 0 0 0 0 0 0 0999 V2000 -3.1629 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4484 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8774 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7340 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5898 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8774 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0195 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7340 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5898 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3063 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5898 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3030 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3063 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4115 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1260 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8404 -3.6235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5549 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5549 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2693 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2693 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2693 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9858 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9858 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6983 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6983 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4127 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5898 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 9 27 3 0 0 0 0 M END " t 12 6 1 1 0 1 10 NA 7 4 InChI=1S/C20H23N3O4/c21-12-16-3-1-2-4-19(16)27-14-18(25)13-22-9-10-23-20(26)11-15-5-7-17(24)8-6-15/h1-8,18,22,24-25H,9-11,13-14H2,(H,23,26) OC(CNCCNC(=O)CC1=CC=C(O)C=C1)COC1=C(C=CC=C1)C#N 15 YARKMNAWFIMDKV-UHFFFAOYSA-N 4193 C17H24O3 276.376 4460 6.33 -4 89-46-3 46.53 1 menthyl salicylate 12 " -INDIGO-08151712132D 20 21 0 0 0 0 0 0 0 0999 V2000 1.7851 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.2120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0727 -2.7984 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5016 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.5620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3562 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 1 1 1 0 0 0 5 4 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 6 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 11 8 1 0 0 0 0 11 9 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 6 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 M END " f 6 10 1 0 0 1 4 NA 3 1 InChI=1S/C17H24O3/c1-11(2)13-9-8-12(3)10-16(13)20-17(19)14-6-4-5-7-15(14)18/h4-7,11-13,16,18H,8-10H2,1-3H3/t12-,13+,16-/m1/s1 CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C1=C(O)C=CC=C1 12 12 SJOXEWUZWQYCGL-DVOMOZLQSA-N 4194 MnO4S 150.99 4461 7785-87-7 80.26 manganese sulfate 14 f NA 12 4195 C22H39ClNO 369.01 4462 4.87 -8.08 15687-13-5 9.23 0 dodeclonium bromide " -INDIGO-08151712132D 25 25 0 0 0 0 0 0 0 0999 V2000 -3.9330 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6479 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3608 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6479 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -1.1492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0777 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3608 -2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0777 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7926 -2.3885 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7883 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9330 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6479 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3628 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0777 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7926 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 M CHG 1 7 1 M END " f 6 16 0 0 1 0 15 NA 2 0 InChI=1S/C22H39ClNO/c1-4-5-6-7-8-9-10-11-12-13-18-24(2,3)19-20-25-22-16-14-21(23)15-17-22/h14-17H,4-13,18-20H2,1-3H3/q+1 CCCCCCCCCCCC[N+](C)(C)CCOC1=CC=C(Cl)C=C1 6 DIQMZVPLKDZWFT-UHFFFAOYSA-N 4196 C22H40NO 334.567 4463 4.01 -7.89 13900-14-6 9.23 0 domiphen " -INDIGO-08151712132D 24 24 0 0 0 0 0 0 0 0999 V2000 -4.2915 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5745 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0064 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7192 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0064 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -1.1492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4362 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7192 -2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4362 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5745 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2894 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0043 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7192 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4341 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 M CHG 1 7 1 M END " f 6 16 0 0 0 0 15 NA 2 0 InChI=1S/C22H40NO/c1-4-5-6-7-8-9-10-11-12-16-19-23(2,3)20-21-24-22-17-14-13-15-18-22/h13-15,17-18H,4-12,16,19-21H2,1-3H3/q+1 CCCCCCCCCCCC[N+](C)(C)CCOC1=CC=CC=C1 6 YXUPZGKORWTXID-UHFFFAOYSA-N 4197 C18H27NO3 305.418 4464 1.36 -2.73 15599-26-5 49.77 0 droxypropine -pine " -INDIGO-08151712132D 22 23 0 0 0 0 0 0 0 0999 V2000 1.7841 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4981 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7841 -2.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3499 -1.1355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7841 -3.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -2.1216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4981 -2.1216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -3.7707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -2.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4981 -1.2971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2142 -2.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -3.3574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2142 -0.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9282 -2.1216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -3.7707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9282 -1.2971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0721 -3.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -3.7707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -3.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2142 -3.7707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9282 -3.3574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 M END " f 6 11 1 0 0 1 8 NA 4 1 InChI=1S/C18H27NO3/c1-2-17(21)18(16-6-4-3-5-7-16)8-10-19(11-9-18)12-14-22-15-13-20/h3-7,20H,2,8-15H2,1H3 CCC(=O)C1(CCN(CCOCCO)CC1)C1=CC=CC=C1 11 FVYYUBRKVVOOAV-UHFFFAOYSA-N 4198 C20H23NO4 341.407 4465 3.52 -5.1 131179-95-8 75.63 0 efaproxiral " -INDIGO-08151712132D 25 26 0 0 0 0 0 0 0 0999 V2000 2.1229 -2.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8373 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4084 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5988 -2.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8373 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5538 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4084 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6960 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3133 -3.1853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5988 -1.9468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6960 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0205 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0205 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7349 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4494 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4494 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1638 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1638 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1638 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8782 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8782 -1.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5927 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8782 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5927 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3133 -3.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 M END " f 12 6 2 0 0 2 6 NA 5 2 InChI=1S/C20H23NO4/c1-13-9-14(2)11-16(10-13)21-18(22)12-15-5-7-17(8-6-15)25-20(3,4)19(23)24/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24) CC1=CC(NC(=O)CC2=CC=C(OC(C)(C)C(O)=O)C=C2)=CC(C)=C1 15 BNFRJXLZYUTIII-UHFFFAOYSA-N 4201 C13H16ClNO 237.73 4468 2.93 -3.71 33643-46-8 29.1 0 esketamine 2 " -INDIGO-08151712132D 16 17 0 0 0 0 0 0 0 0999 V2000 0.3644 -2.7862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3644 -3.6112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.3870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0707 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -3.2120 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 6 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 M END " f 6 6 1 0 1 1 2 NA 2 1 InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3/t13-/m0/s1 CN[C@@]1(CCCCC1=O)C1=C(Cl)C=CC=C1 11 2 YQEZLKZALYSWHR-ZDUSSCGKSA-N ONP 4203 C23H22F7N4O6P 614.414 4470 2.19 -4.99 172673-20-0 123.93 1 fosaprepitant -pitant " -INDIGO-08151712132D 41 44 0 0 0 0 0 0 0 0999 V2000 -1.8322 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1177 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5487 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4053 -4.0370 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1177 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2017 -3.9428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8148 -5.2202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3112 -4.4484 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4053 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4053 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8834 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6460 -5.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3112 -5.2734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1218 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3071 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5979 -4.0370 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.1311 -5.8876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 -4.4484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1218 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3071 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1864 -3.3205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3144 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0114 -3.3205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4545 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4053 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4545 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1710 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4053 -0.7370 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1710 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8834 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1710 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8834 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5979 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4566 -1.5620 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5825 -1.2590 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9960 -1.9734 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3123 -4.0370 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0114 -5.1629 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1864 -5.1629 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 2 1 1 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 8 4 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 1 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 19 13 1 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 19 25 1 1 0 0 0 19 26 1 0 0 0 0 20 27 2 0 0 0 0 21 27 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 29 32 2 0 0 0 0 31 33 1 0 0 0 0 31 34 2 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 33 36 1 0 0 0 0 33 37 1 0 0 0 0 33 38 1 0 0 0 0 35 39 1 0 0 0 0 35 40 1 0 0 0 0 35 41 1 0 0 0 0 M END " a pro-drug form of aprepitant f 12 9 2 0 7 2 9 NA 10 3 InChI=1S/C23H22F7N4O6P/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)40-20-19(13-2-4-17(24)5-3-13)33(6-7-39-20)11-18-31-21(35)34(32-18)41(36,37)38/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H,31,32,35)(H2,36,37,38)/t12-,19+,20-/m1/s1 C[C@@H](O[C@H]1OCCN(CC2=NN(C(=O)N2)P(O)(O)=O)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F 24 BARDROPHSZEBKC-OITMNORJSA-N OFP 4204 C36H62GdN5O21 1058.16 4471 127000-20-8 gadobenate dimeglumine 2 gado- f NA 2 4205 H3N 16.03 4472 -1.2 34819-78-8 13.59 AMMONIA N-13 25 " -INDIGO-08151712132D 4 3 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.7145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.7145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 M ISO 1 1 13 M END " f 0 0 0 0 0 0 0 NA 1 1 InChI=1S/H3N/h1H3/i1-1 [13NH3] 0 25 QGZKDVFQNNGYKY-BJUDXGSMSA-N 4206 C24H21MgNNa2O16S2 713.83 4473 145.75 prepopik f NA 4207 C6H9Na3O9 294.098 4474 6132-04-3 140.62 trisodium citrate dihydrate 104 f NA 101 4208 C5H5FeO5 200.935 4475 13463-40-6 iron pentacarbonyl 13 f NA 13 4209 C3H9NO3 107.109 4476 515-98-0 60.36 ammonium lactate 11 f NA 11 4210 C6H5Na3O7 258.068 4477 68-04-2 140.62 sodium citrate 27 Sodium salts of citric acid that are used as buffers and food preservatives. They are used medically as anticoagulants in stored blood, and for urine alkalization in the prevention of KIDNEY STONES. f NA 25 4211 H3O4P 97.994 4478 -2.17 7664-38-2 77.76 phosphoric acid 29 " -INDIGO-08151712132D 5 4 0 0 0 0 0 0 0 0999 V2000 -0.1473 -0.5598 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.6777 -0.5598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9723 -0.5598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1473 0.2652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1473 -1.3848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 M END " concise etchant is 37% H3PO4 f 0 0 0 0 0 0 0 NA 4 3 InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4) OP(O)(O)=O 1 28 NBIIXXVUZAFLBC-UHFFFAOYSA-N 4212 C12H10Ca3O14 498.432 4479 7693-13-2 140.62 calcium citrate 6 A colorless crystalline or white powdery organic, tricarboxylic acid occurring in plants, especially citrus fruits, and used as a flavoring agent, as an antioxidant in foods, and as a sequestrating agent. (McGraw-Hill Dictionary of Scientific and Technical Terms, 4th ed) f NA 6 4214 H2KO4P 136.084 4480 7778-77-0 80.59 potassium phosphate, monobasic 19 f NA 17 4215 C11H13NO4 223.228 4481 0.15 -1.95 537-55-3 86.63 0 N-Acetyltyrosine 6 " -INDIGO-08151712132D 16 16 0 0 0 0 0 0 0 0999 V2000 0.3562 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.9735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3582 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 1 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 M END " f 6 3 2 0 0 2 4 NA 5 3 InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1 CC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O 9 3 CAHKINHBCWCHCF-JTQLQIEISA-N 4216 C9H13NO3 183.207 4482 -0.68 -1.1 829-74-3 86.71 0 corbadrine 5 -drine " -INDIGO-08151712132D 13 13 0 0 0 0 0 0 0 0999 V2000 0.7124 -1.5620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4289 -1.9734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7124 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 1 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 M END " f 6 3 0 0 0 0 2 NA 4 4 InChI=1S/C9H13NO3/c1-5(10)9(13)6-2-3-7(11)8(12)4-6/h2-5,9,11-13H,10H2,1H3/t5-,9-/m0/s1 C[C@H](N)[C@H](O)C1=CC(O)=C(O)C=C1 6 5 GEFQWZLICWMTKF-CDUCUWFYSA-N OFP 4217 C40H57N5O7 719.924 4483 4.21 -5.17 868540-17-4 158.47 3 carfilzomib 3 -zomib " -INDIGO-08151712132D 52 55 0 0 0 0 0 0 0 0999 V2000 -4.5876 -3.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8732 -3.4719 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5876 -4.7084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3021 -3.4719 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1587 -3.8834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8732 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7187 -2.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1332 -3.4719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7177 -2.7595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4443 -3.4719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1587 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7298 -3.8834 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4443 -2.6470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4443 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1587 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7298 -4.7084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0154 -3.4719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4525 -5.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3009 -3.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4525 -5.9326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1669 -4.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4135 -3.4719 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3009 -4.7084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1669 -6.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8814 -5.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1280 -3.8834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4135 -2.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8814 -5.9326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8424 -3.4719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3009 -2.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5569 -3.8834 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8424 -2.6470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0236 -2.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3009 -1.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5569 -4.7084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2713 -3.4719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2713 -5.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9858 -3.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2713 -5.9469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9858 -4.7084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7023 -3.4719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5569 -6.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9858 -6.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7023 -5.1219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5569 -7.1834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9858 -7.1834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7023 -5.9469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4147 -4.7084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2713 -7.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4147 -6.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1312 -5.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1312 -5.9469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 2 0 0 0 0 4 1 1 1 0 0 0 2 5 1 6 0 0 0 2 6 1 0 0 0 0 4 7 1 6 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 8 9 1 0 0 0 0 12 10 1 0 0 0 0 10 13 2 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 1 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 22 19 1 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 21 25 2 0 0 0 0 22 26 1 6 0 0 0 22 27 1 0 0 0 0 24 28 2 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 31 29 1 0 0 0 0 29 32 2 0 0 0 0 30 33 1 0 0 0 0 30 34 1 0 0 0 0 31 35 1 0 0 0 0 31 36 1 1 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 38 41 2 0 0 0 0 39 42 2 0 0 0 0 39 43 1 0 0 0 0 40 44 1 0 0 0 0 42 45 1 0 0 0 0 43 46 2 0 0 0 0 44 47 1 0 0 0 0 44 48 1 0 0 0 0 45 49 2 0 0 0 0 46 49 1 0 0 0 0 47 50 1 0 0 0 0 48 51 1 0 0 0 0 50 52 1 0 0 0 0 51 52 1 0 0 0 0 M END " epoxomicin derivative proteasome inhibitor with antiproliferative and proapoptotic effects on primary human acute myeloid leukaemia cells f 12 23 5 0 0 5 20 NA 12 4 InChI=1S/C40H57N5O7/c1-27(2)22-32(36(47)40(5)26-52-40)42-39(50)34(24-30-14-10-7-11-15-30)44-38(49)33(23-28(3)4)43-37(48)31(17-16-29-12-8-6-9-13-29)41-35(46)25-45-18-20-51-21-19-45/h6-15,27-28,31-34H,16-26H2,1-5H3,(H,41,46)(H,42,50)(H,43,48)(H,44,49)/t31-,32-,33-,34-,40+/m0/s1 CC(C)C[C@H](NC(=O)[C@H](CCC1=CC=CC=C1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1 28 1 BLMPQMFVWMYDKT-NZTKNTHTSA-N OFP 4218 C26H30NO4S2 484.65 4484 2.34 -5.53 320345-99-1 55.76 0 aclidinium bromide 3 " -INDIGO-08151712132D 33 37 0 0 0 0 0 0 0 0999 V2000 -1.3818 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0983 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3818 -5.6870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0983 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6694 -6.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0963 -6.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1464 -6.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8128 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6694 -6.9337 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0963 -6.9337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6807 -6.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8128 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0450 -7.3472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3818 -7.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5272 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0983 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7595 -6.9337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5272 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0983 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4740 -7.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7595 -6.1087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8128 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1884 -7.7587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1884 -6.9337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4740 -8.1722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4545 -6.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8414 -7.4393 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1270 -8.6758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7902 -8.6758 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2877 -6.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5252 -6.9337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8609 -9.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0297 -9.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 9 5 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 6 0 0 0 9 14 1 0 0 0 0 10 14 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 18 22 2 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 29 33 1 0 0 0 0 30 31 2 0 0 0 0 32 33 2 0 0 0 0 M CHG 1 3 1 M END " a long-acting, inhaled antimuscarinic; in phase I trial 8/2008 f 14 11 1 0 0 1 10 NA 5 1 InChI=1S/C26H30NO4S2/c28-25(26(29,23-9-4-17-32-23)24-10-5-18-33-24)31-22-19-27(14-11-20(22)12-15-27)13-6-16-30-21-7-2-1-3-8-21/h1-5,7-10,17-18,20,22,29H,6,11-16,19H2/q+1/t20?,22-,27?/m0/s1 OC(C(=O)O[C@H]1C[N+]2(CCCOC3=CC=CC=C3)CCC1CC2)(C1=CC=CS1)C1=CC=CS1 27 3 ASMXXROZKSBQIH-VITNCHFBSA-N ONP 4236 C15H20O3 248.322 4500 4.37 -4.53 71617-10-2 35.53 0 amiloxate 11 " -INDIGO-08151712132D 18 18 0 0 0 0 0 0 0 0999 V2000 -0.7149 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1427 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1427 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5745 -3.2140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5745 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2894 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2894 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5745 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 4 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 M END " f 6 6 3 0 0 1 7 NA 3 0 InChI=1S/C15H20O3/c1-12(2)10-11-18-15(16)9-6-13-4-7-14(17-3)8-5-13/h4-9,12H,10-11H2,1-3H3 COC1=CC=C(C=CC(=O)OCCC(C)C)C=C1 9 11 UBNYRXMKIIGMKK-UHFFFAOYSA-N 4220 C26H32F2O7 494.532 4485 2.9 -4.63 33564-31-7 106.97 0 diflorasone diacetate 11 " -INDIGO-08151712132D 37 40 0 0 0 0 0 0 0 0999 V2000 0.7186 -1.9857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 -1.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -1.5722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8659 -2.8333 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7186 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6961 -2.1679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1535 -3.2488 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5784 -3.2488 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4310 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4085 -2.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1535 -2.4238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1535 -4.0800 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5589 -2.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2928 -2.8373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5784 -4.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1536 -1.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1230 -2.1679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4085 -3.4044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5589 -4.4956 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2713 -3.2488 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2713 -4.0800 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5589 -5.3267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9857 -2.8373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2713 -4.9050 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9837 -4.4956 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2713 -5.7423 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9837 -3.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9837 -5.3267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6961 -4.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2713 -6.5673 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6961 -5.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4105 -4.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4105 -5.3267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1250 -5.7402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5589 -3.6705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1535 -4.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 1 1 1 0 0 0 2 5 1 0 0 0 0 4 6 1 6 0 0 0 7 4 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 1 0 0 0 12 7 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 1 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 2 0 0 0 0 10 18 1 0 0 0 0 10 19 2 0 0 0 0 12 15 1 0 0 0 0 12 20 1 0 0 0 0 12 37 1 6 0 0 0 21 13 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 36 1 1 0 0 0 22 21 1 0 0 0 0 21 24 1 1 0 0 0 22 25 1 6 0 0 0 22 26 1 0 0 0 0 27 23 1 0 0 0 0 26 28 1 1 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 27 29 1 0 0 0 0 27 31 1 6 0 0 0 29 32 2 0 0 0 0 30 33 2 0 0 0 0 32 34 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 M END " topical corticosteroid has anti-inflammatory, anti-pruritic, and vasoconstrictive actions f 0 18 8 0 2 4 6 NA 7 1 InChI=1S/C26H32F2O7/c1-13-8-17-18-10-20(27)19-9-16(31)6-7-23(19,4)25(18,28)21(32)11-24(17,5)26(13,35-15(3)30)22(33)12-34-14(2)29/h6-7,9,13,17-18,20-21,32H,8,10-12H2,1-5H3/t13-,17-,18-,20-,21-,23-,24-,25-,26-/m0/s1 C[C@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(C)=O)C(=O)COC(C)=O 26 11 BOBLHFUVNSFZPJ-JOYXJVLSSA-N OFP 4221 C2H7NO3S 125.14 4486 -4.79 -0.08 107-35-7 80.39 0 taurine 11 " -INDIGO-08151712132D 7 6 0 0 0 0 0 0 0 0999 V2000 -0.0020 -1.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7169 -1.4523 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7129 -1.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3032 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1287 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4318 -1.8641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.8641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 M END " A conditionally essential nutrient, important during mammalian development. It is present in milk but is isolated mostly from ox bile and strongly conjugates bile acids. f 0 2 0 0 0 0 2 NA 4 2 InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) NCCS(O)(=O)=O 2 9 XOAAWQZATWQOTB-UHFFFAOYSA-N 4228 C28H37ClO7 521.05 4493 3.91 -5.27 66734-13-2 106.97 1 alclometasone dipropionate 7 " -INDIGO-08151712132D 39 42 0 0 0 0 0 0 0 0999 V2000 0.4833 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1979 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2314 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4833 -2.7993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9126 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3651 -2.2955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2293 -3.2150 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1959 -3.2150 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6273 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0798 -2.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2293 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2293 -4.0484 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9420 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9105 -2.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1959 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3419 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6273 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7924 -2.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0798 -3.5324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9420 -4.4641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6546 -3.2150 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0586 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5071 -2.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6546 -4.0484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9420 -5.2955 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3692 -2.8034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3672 -4.4641 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2273 -5.7071 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6546 -5.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3672 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3672 -5.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0798 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0798 -5.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7945 -4.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7945 -5.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5091 -5.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9420 -3.6388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6546 -4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2293 -4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 1 1 1 0 0 0 2 5 1 0 0 0 0 4 6 1 6 0 0 0 7 4 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 1 0 0 0 12 7 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 6 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 2 0 0 0 0 10 18 1 0 0 0 0 10 19 2 0 0 0 0 12 15 1 0 0 0 0 12 20 1 0 0 0 0 12 39 1 6 0 0 0 21 13 1 0 0 0 0 16 22 1 0 0 0 0 18 23 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 20 37 1 1 0 0 0 24 21 1 0 0 0 0 21 26 1 1 0 0 0 24 27 1 0 0 0 0 24 38 1 6 0 0 0 25 28 1 6 0 0 0 25 29 1 0 0 0 0 27 30 1 1 0 0 0 27 31 1 0 0 0 0 27 32 1 0 0 0 0 29 31 1 0 0 0 0 31 33 2 0 0 0 0 32 34 2 0 0 0 0 33 35 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 M END " f 0 20 8 0 1 4 8 NA 7 1 InChI=1S/C28H37ClO7/c1-6-22(33)35-14-21(32)28(36-23(34)7-2)15(3)10-18-24-19(29)12-16-11-17(30)8-9-26(16,4)25(24)20(31)13-27(18,28)5/h8-9,11,15,18-20,24-25,31H,6-7,10,12-14H2,1-5H3/t15-,18+,19-,20+,24-,25+,26+,27+,28+/m1/s1 CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@H](C)C[C@H]2[C@@H]3[C@H](Cl)CC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C 26 6 DJHCCTTVDRAMEH-DUUJBDRPSA-N OFP 4229 C16H26GdN5O8 573.66 4494 131410-48-5 gadodiamide 2 gado- for intravenous administration with MRI in adult patients for contrast enhancement of CNS lesions f NA 1 5619 5415 1834610-13-7 lumasiran -siran " Mrv2001 12182018420D 0 0 0 0 0 999 V3000 M V30 BEGIN CTAB M V30 COUNTS 0 0 0 0 0 M V30 BEGIN ATOM M V30 END ATOM M V30 END CTAB M END " Lumasiran is a hydroxyacid oxidase 1 (HAO1)-directed double-stranded small interfering ribonucleic acid (siRNA), covalently linked to a ligand containing N-acetylgalactosamine (GalNAc). It reduces levels of glycolate oxidase (GO) enzyme by targeting the HAO1 gene messenger ribonucleic acid (mRNA) in hepatocytes through RNA interference. Decreased GO enzyme levels reduce the amount of available glyoxylate, a substrate for oxalate production. As the GO enzyme is upstream of the deficient alanine:glyoxylate aminotransferase (AGT) enzyme that causes PH1, the mechanism of action of lumasiran is independent of the underlying AGXT gene mutation. f NA 4230 Al2ClH9O7 210.48 4495 1327-41-9 aluminium chlorohydrate 443 antiperspirant; structure f NA 432 4231 C31H41ClFNO3 530.12 4496 8.94 -6.97 74050-97-8 46.61 2 haloperidol decanoate 42 " -INDIGO-08151712132D 37 39 0 0 0 0 0 0 0 0999 V2000 -2.1433 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4371 -4.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7226 -4.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4371 -5.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0164 -4.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6981 -4.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4043 -4.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1188 -4.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0011 -4.8619 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 -4.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5395 -4.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2478 -4.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9602 -4.0963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5743 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5743 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0011 -0.7370 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 2 0 0 0 0 34 36 2 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 M END " f 12 17 2 0 2 2 16 NA 4 0 InChI=1S/C31H41ClFNO3/c1-2-3-4-5-6-7-8-11-30(36)37-31(26-14-16-27(32)17-15-26)20-23-34(24-21-31)22-9-10-29(35)25-12-18-28(33)19-13-25/h12-19H,2-11,20-24H2,1H3 CCCCCCCCCC(=O)OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1 19 15 GUTXTARXLVFHDK-UHFFFAOYSA-N OFP 4232 C20H26O3 314.425 4497 3.8 -5.24 4245-41-4 46.53 0 estradiol acetate 5 estr- " -INDIGO-08151712132D 26 29 0 0 0 0 0 0 0 0999 V2000 2.1413 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -1.9775 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1413 -2.8087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4289 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 -1.5620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4289 -3.2242 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5661 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5661 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -2.8087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4289 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 -3.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -4.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7083 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7083 -4.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4228 -3.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4228 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 -4.4689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8517 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5661 -4.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8517 -3.2304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.3992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -3.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -3.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 26 1 6 0 0 0 4 8 1 0 0 0 0 5 9 1 1 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 24 1 1 0 0 0 7 10 1 0 0 0 0 11 8 1 0 0 0 0 11 13 1 0 0 0 0 11 25 1 6 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 M END " f 6 13 1 0 0 1 2 NA 3 1 InChI=1S/C20H26O3/c1-12(21)23-14-4-6-15-13(11-14)3-5-17-16(15)9-10-20(2)18(17)7-8-19(20)22/h4,6,11,16-19,22H,3,5,7-10H2,1-2H3/t16-,17-,18+,19+,20+/m1/s1 CC(=O)OC1=CC2=C(C=C1)[C@H]1CC[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]1CC2 22 3 FHXBMXJMKMWVRG-SLHNCBLASA-N OFP 4233 C39H57FN4O4 664.907 4498 9.34 -4.98 199739-10-1 88.24 2 paliperidone palmitate 9 " -INDIGO-08151712132D 48 52 0 0 0 0 0 0 0 0999 V2000 7.9720 -7.2710 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2580 -6.8597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5420 -7.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2580 -6.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8299 -6.8597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5420 -5.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8299 -6.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1139 -7.2710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3998 -6.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3998 -6.8597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6858 -5.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6858 -4.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9718 -6.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9718 -4.3862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2578 -5.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2578 -4.7975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5437 -4.3862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8297 -4.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1157 -4.3862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5963 -4.8015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1157 -3.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5963 -5.6261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3083 -4.3862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8297 -3.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5963 -3.1402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3083 -3.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0203 -4.8015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0203 -3.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7343 -4.3862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0203 -2.3157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7343 -3.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7343 -1.9025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4504 -2.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7343 -1.0779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1644 -1.9025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8784 -2.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5925 -1.9025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3065 -2.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0205 -1.9025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7346 -2.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4486 -1.9025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1626 -2.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8766 -1.9025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5907 -2.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3047 -1.9025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0187 -2.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7327 -1.9025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4468 -2.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 23 26 1 0 0 0 0 23 27 1 0 0 0 0 25 26 2 0 0 0 0 28 26 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 M END " A benzisoxazole derivative and active metabolite of RISPERIDONE that functions as a DOPAMINE D2 RECEPTOR ANTAGONIST and SEROTONIN 5-HT2 RECEPTOR ANTAGONIST. It is an ANTIPSYCHOTIC AGENT used in the treatment of SCHIZOPHRENIA. t 7 27 5 0 1 3 20 NA 8 0 InChI=1S/C39H57FN4O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-36(45)47-34-17-16-24-44-38(34)41-29(2)32(39(44)46)23-27-43-25-21-30(22-26-43)37-33-20-19-31(40)28-35(33)48-42-37/h19-20,28,30,34H,3-18,21-27H2,1-2H3 CCCCCCCCCCCCCCCC(=O)OC1CCCN2C(=O)C(CCN3CCC(CC3)C3=NOC4=C3C=CC(F)=C4)=C(C)N=C12 27 2 VOMKSBFLAZZBOW-UHFFFAOYSA-N OFP 5754 5449 1446419-85-7 evinacumab -umab " Mrv2001 05132114330D 0 0 0 0 0 999 V3000 M V30 BEGIN CTAB M V30 COUNTS 0 0 0 0 0 M V30 BEGIN ATOM M V30 END ATOM M V30 END CTAB M END " Evinacumab-dgnb is a recombinant human monoclonal antibody that binds to and inhibits ANGPTL3. ANGPTL3 is a member of the angiopoietin-like protein family that is expressed primarily in the liver and plays a role in the regulation of lipid metabolism by inhibiting lipoprotein lipase (LPL) and endothelial lipase (EL). Evinacumab-dgnb inhibition of ANGPTL3 leads to reduction in LDL-C, HDL-C, and triglycerides (TG). Evinacumab-dgnb reduces LDL-C independent of the presence of LDL receptor (LDLR) by promoting very low-density lipoprotein (VLDL) processing and clearance upstream of LDL formation. Evinacumab-dgnb blockade of ANGPTL3 lowers TG and HDL-C by rescuing LPL and EL activities, respectively. f NA 4240 C26H38O6 446.584 4504 4.01 -4.77 57524-89-7 100.9 0 hydrocortisone valerate 13 -cort- " -INDIGO-08151712132D 35 38 0 0 0 0 0 0 0 0999 V2000 1.0669 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3502 -1.9740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4962 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -2.7993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3502 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3624 -2.3897 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0648 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2109 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3645 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3624 -1.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3624 -3.2231 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0751 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0648 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9255 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -1.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0751 -3.6388 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7877 -2.3897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6402 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 -3.2231 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0751 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5023 -1.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5003 -3.6388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7877 -4.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5003 -2.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5003 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2129 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2129 -4.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9255 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9255 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6402 -4.8818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0751 -2.8136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 -4.0484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3624 -4.0484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 1 1 6 0 0 0 3 6 1 1 0 0 0 7 3 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 1 0 0 0 13 7 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 13 35 1 6 0 0 0 19 14 1 0 0 0 0 16 20 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 18 33 1 1 0 0 0 21 19 1 0 0 0 0 19 23 1 1 0 0 0 21 24 1 0 0 0 0 21 34 1 6 0 0 0 22 25 1 0 0 0 0 24 26 1 1 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 25 27 1 0 0 0 0 27 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 M END " used in treatment of atopic dermatitis; RN given refers to 11beta-isomer f 0 21 5 0 0 3 7 NA 6 2 InChI=1S/C26H38O6/c1-4-5-6-22(31)32-26(21(30)15-27)12-10-19-18-8-7-16-13-17(28)9-11-24(16,2)23(18)20(29)14-25(19,26)3/h13,18-20,23,27,29H,4-12,14-15H2,1-3H3/t18-,19-,20-,23+,24-,25-,26-/m0/s1 CCCCC(=O)O[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C)C(=O)CO 24 11 FZCHYNWYXKICIO-FZNHGJLXSA-N OFP 4241 C17H15ClO4 318.75 4505 4.07 -4.8 42017-89-0 63.6 0 choline fenofibrate 42 -fibrate " -INDIGO-08151712132D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.1689 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1689 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4545 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8834 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4545 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2620 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8834 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5958 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2620 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9765 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5958 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3123 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9765 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3123 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6910 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0268 -3.2120 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4054 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3103 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3103 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0247 -2.8886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9929 -2.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8179 -2.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 M END " metabolite of lipantyl; structure; salt of cholesterylamine & 2-(4-(p-chlorobenzoyl)phenoxy)2-methylpropionic acid f 12 3 2 0 1 2 5 NA 4 1 InChI=1S/C17H15ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H,20,21) CC(C)(OC1=CC=C(C=C1)C(=O)C1=CC=C(Cl)C=C1)C(O)=O 14 20 MQOBSOSZFYZQOK-UHFFFAOYSA-N OFP 4244 C24H32ClFO5 454.96 4507 3.31 -4.61 3093-35-4 72.83 0 halcinonide 4 -onide " -INDIGO-08151712132D 34 38 0 0 0 0 0 0 0 0999 V2000 0.3112 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4033 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -3.0769 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7401 -1.1485 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -3.4925 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1373 -3.4925 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4248 -2.2457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -4.3236 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -3.0769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1373 -4.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8497 -3.0769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8497 -2.2457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.7392 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7124 -3.4925 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7124 -4.3236 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -5.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -3.0810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -5.1486 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -4.7392 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7124 -5.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -3.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -5.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -4.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -5.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8517 -4.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8517 -5.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5662 -5.9839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -5.1486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1373 -2.6675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -2.6675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0632 -1.4489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6747 -2.2457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 5 1 0 0 0 0 4 1 1 1 0 0 0 6 4 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 9 6 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 31 1 1 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 14 9 1 0 0 0 0 9 29 1 6 0 0 0 15 10 1 0 0 0 0 12 13 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 30 1 1 0 0 0 16 15 1 0 0 0 0 15 18 1 1 0 0 0 16 19 1 6 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 20 22 1 1 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 21 23 1 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 6 32 1 1 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 M END " A glucocorticoid used topically in the treatment of DERMATITIS; ECZEMA; or PSORIASIS. It may cause skin irritation. f 0 20 4 0 2 2 2 NA 5 1 InChI=1S/C24H32ClFO5/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,26)17(28)11-22(16,4)24(19,31-20)18(29)12-25/h9,15-17,19,28H,5-8,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/m0/s1 CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CCl 26 4 MUQNGPZZQDCDFT-JNQJZLCISA-N OFP 4245 C9H13NO3 183.207 4508 -0.68 -0.99 329-65-7 72.72 0 racepinefrine 5 -frine " -INDIGO-08151712132D 13 13 0 0 0 0 0 0 0 0999 V2000 0.3564 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7863 -1.5630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5012 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -1.5630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -3.2140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 M END " A racemic mixture of d-epinephrine and l-epinephrine. t 6 3 0 0 0 0 3 NA 4 4 InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3 CNCC(O)C1=CC(O)=C(O)C=C1 6 5 UCTWMZQNUQWSLP-UHFFFAOYSA-N 4247 C14H10MgO6 298.533 4510 18917-89-0 magnesium salicylate 13 f NA 12 4248 C18H12CrN3O6 418.305 4511 14639-25-9 chromium picolinate 2 iron-chelating agent that inhibits DNA synthesis; may interfere with iron-dependent production of stable free organic radical which is essential for ribonucleotide reductase formation of deoxyribonucleotides; RN given refers to parent cpd; structure in Merck Index, 9th ed, #7206 f NA 2 5740 5436 2135632-29-8 atoltivimab -vimab " Mrv2001 01182111290D 0 0 0 0 0 999 V3000 M V30 BEGIN CTAB M V30 COUNTS 0 0 0 0 0 M V30 BEGIN ATOM M V30 END ATOM M V30 END CTAB M END " Atoltivimab in combination with odesivimab and maftivimab has been approved as INMAZEB for the treatment of infection caused by Zaire ebolavirus. INMAZEB is a combination of the three recombinant human IgG1kappa monoclonal antibodies that inhibit Zaire ebolavirus, each targeting the Zaire ebolavirus glycoprotein (GP). Maftivimab is a neutralizing antibody that blocks entry of the virus into susceptible cells. Odesivimab is a non-neutralizing antibody that induces antibody-dependent effector function through FcyRIIIa signaling when bound to its target. Odesivimab also binds to the soluble form of Zaire ebolavirus glycoprotein (sGP). Atoltivimab combines both neutralization and FcgammaRIIIa signaling activities. f NA 4249 C6H5Li3O7 209.92 4512 919-16-4 140.62 lithium citrate 2 f NA 2 4250 Mg2O8Si3 260.857 4513 14987-04-3 144.84 magnesium silicate 1 hard, porous, granular substance used in vitamin analysis, chromatography, & antibiotic processing f NA 1 5756 5451 2022215-59-2 dostarlimab -imab " Mrv2001 05132120320D 0 0 0 0 0 999 V3000 M V30 BEGIN CTAB M V30 COUNTS 0 0 0 0 0 M V30 BEGIN ATOM M V30 END ATOM M V30 END CTAB M END " Dostarlimab-gxly is a humanized monoclonal antibody of the IgG4 isotype that binds to the PD-1 receptor and blocks its interaction with PD-L1 and PD-L2, releasing PD-1 pathway-mediated inhibition of the immune response, including the anti-tumor immune response. In syngeneic mouse tumor models, blocking PD-1 activity resulted in decreased tumor growth. Binding of the PD-1 ligands, PD-L1 and PD-L2, to the PD-1 receptor found on T cells inhibits T-cell proliferation and cytokine production. Upregulation of PD-1 ligands occurs in some tumors, and signaling through this pathway can contribute to inhibition of active T-cell immune surveillance of tumors. f NA 4256 C136H210N40O31S 2933.49 4516 -4.78 16960-16-0 1158.72 3 tetracosactide 5 -actide " -INDIGO-08151712132D 209217 0 0 0 0 0 0 0 0999 V2000 38.2528 -5.1357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 38.7227 -4.4575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.0782 -4.3219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.0814 -3.4403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.3196 -4.7288 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2053 -5.2713 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.5609 -5.1357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.4467 -5.6782 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6848 -6.9667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.5705 -7.5092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3356 -5.3391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.9229 -3.2369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.6880 -1.0668 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2213 0.5224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1765 1.4926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6320 3.1192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.5873 4.0895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0428 5.7161 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.9980 6.6863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.6347 6.8956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.5769 8.3382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.2214 8.2025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 40.2181 7.3210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41.7451 5.7612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 42.6848 7.1175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 44.2181 8.7067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.5481 -3.6438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.8401 -3.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.6623 -3.1012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.3703 -3.7116 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 37.1957 -2.8978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.9037 -3.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7862 -4.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1386 -5.6782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.9608 -5.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.3132 -6.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.8433 -7.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1957 -7.9161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.0211 -7.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6687 -6.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2560 -4.2541 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 36.3735 -2.8300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.7894 -4.0507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9640 -4.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4942 -5.5426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.6116 -4.1185 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 33.4370 -3.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0275 -5.3391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3228 -3.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1450 -3.9150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4974 -4.6610 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 31.4402 -2.4231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9704 -3.1012 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 32.3799 -6.0851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.9133 -5.8816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0879 -6.6954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6180 -7.3736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9704 -8.1195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7926 -8.1873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5006 -8.7977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7355 -5.9495 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.4434 -6.5598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.2689 -5.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3863 -4.3219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8562 -3.6438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5837 -2.8651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2401 -2.3653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.9182 -2.8351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6809 -3.6253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7387 -5.0679 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 28.6212 -6.4920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.1546 -6.2885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3292 -7.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8594 -7.7805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2117 -8.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7419 -9.2046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9197 -9.1367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5673 -8.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0372 -7.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9768 -6.3563 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.8022 -5.5426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.3927 -7.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5102 -6.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9800 -5.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6277 -4.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0975 -4.0507 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7451 -3.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1198 -2.7665 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2149 -2.6265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8626 -6.8989 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 24.7451 -8.3230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.6880 -6.0851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3960 -6.6954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9261 -7.3736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1013 -7.3921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8640 -8.1822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.5422 -8.6520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1986 -8.1523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9596 -8.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0642 -9.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4078 -9.7890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6468 -9.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2182 -6.7632 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 24.3930 -5.6567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4531 -3.9150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8054 -4.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6309 -3.8472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.0404 -1.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4563 -3.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2785 -3.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7483 -2.4231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5705 -2.4909 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.1642 -3.6438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.9865 -3.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8626 -1.8806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9027 -0.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0844 -0.3433 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.5187 0.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7728 -0.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8774 -0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4025 -0.8951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.3582 1.3880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2208 -0.7904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0396 0.6270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 27.3577 0.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5394 -0.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8584 2.0444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.3134 2.3582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4951 2.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8132 1.7018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.7689 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2682 2.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7685 2.6721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9501 2.5674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4504 3.2238 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 32.5863 1.4639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0866 2.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2692 4.6412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.7242 4.9551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0880 6.0587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5877 5.4023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4061 5.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9058 4.8505 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 27.7699 6.6104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2696 5.9540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2239 4.2987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1797 6.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3609 5.1643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0423 4.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5421 3.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2235 2.9859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.7233 2.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5416 2.4341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.4047 1.5685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.8611 5.8207 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 32.6799 7.2381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.1349 7.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8168 8.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1354 8.8648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6356 9.5212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9542 10.2822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.4544 10.9386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7730 11.6996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.6361 10.8339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.3166 7.4474 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.4535 8.3130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.9293 7.5922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4595 6.9141 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 36.7319 6.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0755 5.6356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3974 6.1054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.7515 7.5244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.8690 8.9485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8722 9.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.0468 9.0163 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 37.1642 10.4404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.6944 9.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.3388 9.6267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.3959 7.3888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.8054 9.4232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.3356 8.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.5134 8.8129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.0436 8.1347 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 42.0975 10.0335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41.6276 9.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.9261 6.7106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41.3927 6.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.2785 5.9647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.5705 6.5750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 40.4531 5.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.1007 5.8969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.3742 7.3320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.0371 6.3716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.9197 4.9474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.7419 4.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.2117 5.5578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.0339 5.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.3863 4.7440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.2085 4.6762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44.9165 4.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.0943 4.1337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.5673 5.6934 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 43.8593 6.3037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.8995 7.9457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.0811 7.8411 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 42.5155 8.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.7695 8.0892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.8742 7.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.3992 7.2893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 27 3 1 0 0 0 0 32 4 1 0 0 0 0 43 5 1 0 0 0 0 48 6 1 0 0 0 0 55 7 1 0 0 0 0 63 8 1 0 0 0 0 72 9 1 0 0 0 0 82 10 1 0 0 0 0 92 11 1 0 0 0 0 105 12 1 0 0 0 0 108 13 1 0 0 0 0 116 14 1 0 0 0 0 122 15 1 0 0 0 0 128 16 1 0 0 0 0 131 17 1 0 0 0 0 139 18 1 0 0 0 0 147 19 1 0 0 0 0 157 20 1 0 0 0 0 167 21 1 0 0 0 0 173 22 1 0 0 0 0 179 23 1 0 0 0 0 187 24 1 0 0 0 0 193 25 1 0 0 0 0 204 26 1 0 0 0 0 30 2 1 6 0 0 0 30 28 1 0 0 0 0 28 29 1 0 0 0 0 30 27 1 0 0 0 0 27 31 2 0 0 0 0 41 3 1 1 0 0 0 41 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 2 0 0 0 0 34 40 1 0 0 0 0 41 32 1 0 0 0 0 32 42 2 0 0 0 0 46 4 1 1 0 0 0 46 44 1 0 0 0 0 44 45 1 0 0 0 0 46 43 1 0 0 0 0 43 47 2 0 0 0 0 52 53 1 0 0 0 0 53 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 5 1 6 0 0 0 51 48 1 0 0 0 0 48 54 2 0 0 0 0 61 6 1 1 0 0 0 61 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 58 60 2 0 0 0 0 61 55 1 0 0 0 0 55 62 2 0 0 0 0 70 7 1 6 0 0 0 70 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 2 0 0 0 0 65 69 1 0 0 0 0 70 63 1 0 0 0 0 63 71 2 0 0 0 0 80 8 1 1 0 0 0 80 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 2 0 0 0 0 75 76 1 0 0 0 0 76 77 2 0 0 0 0 77 78 1 0 0 0 0 78 79 2 0 0 0 0 74 79 1 0 0 0 0 80 72 1 0 0 0 0 72 81 2 0 0 0 0 90 9 1 6 0 0 0 90 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 87 89 2 0 0 0 0 90 82 1 0 0 0 0 82 91 2 0 0 0 0 103 10 1 1 0 0 0 103 93 1 0 0 0 0 93 94 1 0 0 0 0 94 95 2 0 0 0 0 95 96 1 0 0 0 0 96 97 1 0 0 0 0 97 98 2 0 0 0 0 94 98 1 0 0 0 0 98 99 1 0 0 0 0 99100 2 0 0 0 0 100101 1 0 0 0 0 101102 2 0 0 0 0 97102 1 0 0 0 0 103 92 1 0 0 0 0 92104 2 0 0 0 0 11106 1 0 0 0 0 106105 1 0 0 0 0 105107 2 0 0 0 0 113114 1 0 0 0 0 114109 1 0 0 0 0 109110 1 0 0 0 0 110111 1 0 0 0 0 111112 1 0 0 0 0 112 12 1 1 0 0 0 112108 1 0 0 0 0 108115 2 0 0 0 0 121116 2 0 0 0 0 117116 1 1 0 0 0 117118 1 0 0 0 0 118119 1 0 0 0 0 119120 1 0 0 0 0 120 13 1 0 0 0 0 117 13 1 0 0 0 0 125126 1 0 0 0 0 126123 1 0 0 0 0 126124 1 0 0 0 0 124 14 1 6 0 0 0 124122 1 0 0 0 0 122127 2 0 0 0 0 15129 1 0 0 0 0 129128 1 0 0 0 0 128130 2 0 0 0 0 136137 1 0 0 0 0 137132 1 0 0 0 0 132133 1 0 0 0 0 133134 1 0 0 0 0 134135 1 0 0 0 0 135 16 1 6 0 0 0 135131 1 0 0 0 0 131138 2 0 0 0 0 144145 1 0 0 0 0 145140 1 0 0 0 0 140141 1 0 0 0 0 141142 1 0 0 0 0 142143 1 0 0 0 0 143 17 1 1 0 0 0 143139 1 0 0 0 0 139146 2 0 0 0 0 155 18 1 6 0 0 0 155148 1 0 0 0 0 148149 1 0 0 0 0 149150 1 0 0 0 0 150151 1 0 0 0 0 151152 1 0 0 0 0 152153 1 0 0 0 0 152154 2 0 0 0 0 155147 1 0 0 0 0 147156 2 0 0 0 0 165 19 1 1 0 0 0 165158 1 0 0 0 0 158159 1 0 0 0 0 159160 1 0 0 0 0 160161 1 0 0 0 0 161162 1 0 0 0 0 162163 1 0 0 0 0 162164 2 0 0 0 0 165157 1 0 0 0 0 157166 2 0 0 0 0 172167 2 0 0 0 0 168167 1 6 0 0 0 168169 1 0 0 0 0 169170 1 0 0 0 0 170171 1 0 0 0 0 171 20 1 0 0 0 0 168 20 1 0 0 0 0 176177 1 0 0 0 0 177174 1 0 0 0 0 177175 1 0 0 0 0 175 21 1 1 0 0 0 175173 1 0 0 0 0 173178 2 0 0 0 0 184185 1 0 0 0 0 185180 1 0 0 0 0 180181 1 0 0 0 0 181182 1 0 0 0 0 182183 1 0 0 0 0 183 22 1 1 0 0 0 183179 1 0 0 0 0 179186 2 0 0 0 0 190191 1 0 0 0 0 191188 1 0 0 0 0 191189 1 0 0 0 0 189 23 1 6 0 0 0 189187 1 0 0 0 0 187192 2 0 0 0 0 202 24 1 6 0 0 0 202194 1 0 0 0 0 194195 1 0 0 0 0 195196 2 0 0 0 0 196197 1 0 0 0 0 197198 2 0 0 0 0 198199 1 0 0 0 0 198200 1 0 0 0 0 200201 2 0 0 0 0 195201 1 0 0 0 0 202193 1 0 0 0 0 193203 2 0 0 0 0 209204 2 0 0 0 0 205204 1 1 0 0 0 205206 1 0 0 0 0 206207 1 0 0 0 0 207208 1 0 0 0 0 208 25 1 0 0 0 0 205 25 1 0 0 0 0 M END " A synthetic peptide that is identical to the 24-amino acid segment at the N-terminal of ADRENOCORTICOTROPIC HORMONE. ACTH (1-24), a segment similar in all species, contains the biological activity that stimulates production of CORTICOSTEROIDS in the ADRENAL CORTEX. f 29 79 28 0 0 28 93 NA 71 42 InChI=1S/C136H210N40O31S/c1-75(2)109(127(200)154-71-106(181)156-88(31-13-17-52-137)114(187)158-89(32-14-18-53-138)115(188)159-91(35-21-56-149-134(142)143)116(189)164-96(37-23-58-151-136(146)147)131(204)175-60-25-39-104(175)126(199)173-111(77(5)6)128(201)163-90(33-15-19-54-139)120(193)171-110(76(3)4)129(202)169-101(65-80-43-47-84(180)48-44-80)132(205)176-61-26-40-105(176)133(206)207)172-125(198)103-38-24-59-174(103)130(203)95(34-16-20-55-140)157-107(182)70-153-113(186)99(66-81-68-152-87-30-12-11-29-85(81)87)167-117(190)92(36-22-57-150-135(144)145)160-121(194)98(63-78-27-9-8-10-28-78)166-123(196)100(67-82-69-148-74-155-82)168-118(191)93(49-50-108(183)184)161-119(192)94(51-62-208-7)162-124(197)102(73-178)170-122(195)97(165-112(185)86(141)72-177)64-79-41-45-83(179)46-42-79/h8-12,27-30,41-48,68-69,74-77,86,88-105,109-111,152,177-180H,13-26,31-40,49-67,70-73,137-141H2,1-7H3,(H,148,155)(H,153,186)(H,154,200)(H,156,181)(H,157,182)(H,158,187)(H,159,188)(H,160,194)(H,161,192)(H,162,197)(H,163,201)(H,164,189)(H,165,185)(H,166,196)(H,167,190)(H,168,191)(H,169,202)(H,170,195)(H,171,193)(H,172,198)(H,173,199)(H,183,184)(H,206,207)(H4,142,143,149)(H4,144,145,150)(H4,146,147,151)/t86-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,109-,110-,111-/m0/s1 CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(O)=O 99 5 ZOEFCCMDUURGSE-SQKVDDBVSA-N 4257 C8H12MgN2O8 288.495 4517 18962-61-3 magnesium aspartate 1 f NA 1 4251 C181H291N55O51S2 4117.77 4514 52232-67-4 1752.65 teriparatide 2 -tide " -INDIGO-08151712132D 290295 0 0 0 0 0 0 0 0999 V2000 64.6953 -12.7558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 65.5203 -12.7558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 64.6953 -11.3269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 63.0453 -9.8980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 60.9828 -9.1835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 59.3328 -7.7546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 57.2703 -7.0401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 55.6203 -5.6111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 53.5578 -4.8967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 51.9078 -3.4677 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 49.8453 -2.7533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 48.1953 -1.3243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 46.1328 -0.6098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 44.4828 0.8191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 42.4203 1.5336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 40.7703 2.9625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.7078 3.6770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.0578 5.1059 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.9953 5.8204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.3453 7.2493 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2828 7.9638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.6328 9.3928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5703 10.1072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9203 11.5362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0953 10.1072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6828 7.9638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0953 5.8204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6828 3.6770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0953 1.5336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6828 -0.6098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0953 -2.7533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6828 -4.8967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0953 -7.0401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6828 -9.1835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0953 -11.3269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.4453 -11.3269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 65.5203 -11.3269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 66.7578 -12.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 67.1703 -12.7558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 65.9328 -12.0414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 65.9328 -10.6124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 63.4578 -10.6124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 65.5203 -9.8980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 64.2828 -10.6124 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 64.2828 -9.1835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 64.6953 -9.8980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 63.0453 -11.3269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 61.8078 -9.1835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.8078 -10.6124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.9828 -10.6124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 62.2203 -9.8980 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 62.2203 -8.4690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 59.7453 -8.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.9828 -7.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.5703 -7.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.9828 -6.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.8078 -6.3256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 60.5703 -5.6111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 60.5703 -8.4690 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 59.3328 -9.1835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 58.0953 -7.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.0953 -8.4690 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 58.5078 -9.1835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.5078 -7.7546 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 56.8578 -9.1835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.2703 -8.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.5078 -6.3256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 56.0328 -6.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.2703 -5.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.0953 -5.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.5078 -4.8967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.3328 -4.8967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 58.0953 -4.1822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 56.8578 -6.3256 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 55.6203 -7.0401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 54.3828 -4.8967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.1453 -5.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.3828 -6.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.7953 -5.6111 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 53.1453 -7.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.5578 -6.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.7953 -4.1822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 52.3203 -4.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.1453 -2.7533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.5578 -3.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.1453 -4.1822 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 53.1453 -1.3243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.5578 -2.0388 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 51.9078 -4.8967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 50.6703 -2.7533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.6703 -4.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.8453 -4.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.3604 -4.8496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.5758 -4.5947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 48.5758 -3.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.3604 -3.5148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 51.0828 -3.4677 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 51.0828 -2.0388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48.6078 -2.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.8453 -1.3243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.4328 -0.6098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.8453 0.1046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 48.6078 -0.6098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 49.4328 -2.0388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 48.1953 -2.7533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46.9578 -0.6098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.7203 -1.3243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.9578 -2.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.3703 -1.3243 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 45.7203 -2.7533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.1328 -2.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.3703 0.1046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44.8953 0.1046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.7203 0.1046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.4828 -0.6098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.2453 1.5336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.2453 -1.3243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.6578 -0.6098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.2453 0.1046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.6578 0.8191 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 43.2453 -2.7533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 43.6578 -2.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.6578 2.2480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41.1828 2.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.4203 2.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.0078 3.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.1873 3.7632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.0158 4.5702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41.7303 4.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.3434 4.4307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 42.0078 2.2480 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 40.7703 1.5336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.5328 3.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.2953 2.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.5328 2.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.9453 2.9625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 38.2953 1.5336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.7078 2.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.9453 4.3915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.4703 4.3915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.7078 5.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.5328 5.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.2865 4.7704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39.9453 5.8204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.2953 4.3915 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 37.0578 3.6770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.8203 5.8204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8203 4.3915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9953 4.3915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.2328 5.1059 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 36.2328 6.5349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.7578 6.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5828 7.9638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9953 7.2493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5828 6.5349 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.8203 8.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9953 8.6783 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 33.3453 5.8204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.1078 7.9638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1078 6.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2828 6.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8703 5.8204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2828 5.1059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.0453 5.8204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5203 7.2493 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 32.5203 8.6783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.0453 8.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2828 9.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1078 9.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5203 10.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3453 10.1072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.7578 10.8217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3453 11.5362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.5828 10.8217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.8703 8.6783 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.6328 7.9638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.3953 10.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8078 7.9638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8078 9.3928 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 27.5703 8.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3953 8.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8078 10.8217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.3328 10.8217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5703 11.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1578 12.2506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5703 12.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3953 12.9651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.1578 13.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.1578 10.8217 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.9203 10.1072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.6828 10.8217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6828 12.2506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0953 12.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9158 13.0513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0873 13.8583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3728 14.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7597 13.7188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9751 13.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8036 14.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4167 15.3327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2013 15.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0953 11.5362 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.8578 10.8217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.0953 8.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6203 8.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8578 9.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6828 9.3928 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.8578 7.9638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4453 8.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9203 8.6783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.6828 6.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9203 7.2493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3328 6.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1578 6.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5703 5.8204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3953 5.8204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8078 6.5349 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.8078 5.1059 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0953 7.2493 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.8578 6.5349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.0953 4.3915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6203 4.3915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4453 4.3915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8578 5.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6828 5.1059 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.3828 3.6770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.2078 3.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9203 4.3915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.6828 2.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1578 3.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3328 3.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9203 2.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0953 2.9625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 28.3953 4.3915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5703 4.3915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8578 2.2480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.0953 0.1046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6203 0.1046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8578 0.8191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6828 0.8191 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.8578 -0.6098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4453 0.1046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9203 0.1046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.6828 -2.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9203 -1.3243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3328 -2.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1578 -2.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5703 -1.3243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5703 -2.7533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.0953 -1.3243 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.8578 -2.0388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.0953 -4.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8578 -3.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4453 -4.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6203 -4.1822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.8578 -4.8967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.6828 -3.4677 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.9203 -4.1822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.6828 -6.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3328 -4.8967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0953 -5.6111 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 26.3328 -6.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9203 -5.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8578 -6.3256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.0953 -8.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8578 -7.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4453 -8.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7809 -9.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1678 -9.7747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.4533 -9.3622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6248 -8.5553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6828 -7.7546 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.9203 -8.4690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.6828 -10.6124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9203 -9.8980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3328 -10.6124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9203 -11.3269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1578 -10.6124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.0953 -9.8980 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.8578 -10.6124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.8578 -12.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0953 -12.7558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6828 -13.4703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0953 -14.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6828 -14.8993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8578 -14.8993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4453 -14.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8578 -13.4703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6828 -12.0414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.4453 -12.7558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 37 1 0 0 0 0 4 42 1 0 0 0 0 5 48 1 0 0 0 0 6 53 1 0 0 0 0 7 61 1 0 0 0 0 8 68 1 0 0 0 0 9 76 1 0 0 0 0 10 83 1 0 0 0 0 11 90 1 0 0 0 0 12 99 1 0 0 0 0 13106 1 0 0 0 0 14113 1 0 0 0 0 15116 1 0 0 0 0 16124 1 0 0 0 0 17133 1 0 0 0 0 18140 1 0 0 0 0 19147 1 0 0 0 0 20152 1 0 0 0 0 21159 1 0 0 0 0 22167 1 0 0 0 0 23177 1 0 0 0 0 24183 1 0 0 0 0 25191 1 0 0 0 0 26204 1 0 0 0 0 27211 1 0 0 0 0 28221 1 0 0 0 0 29229 1 0 0 0 0 30237 1 0 0 0 0 31244 1 0 0 0 0 32252 1 0 0 0 0 33259 1 0 0 0 0 34265 1 0 0 0 0 35274 1 0 0 0 0 36281 1 0 0 0 0 40 2 1 6 0 0 0 40 38 1 0 0 0 0 38 39 1 0 0 0 0 40 37 1 0 0 0 0 37 41 2 0 0 0 0 45 46 1 0 0 0 0 46 43 1 0 0 0 0 46 44 1 0 0 0 0 44 3 1 6 0 0 0 44 42 1 0 0 0 0 42 47 2 0 0 0 0 51 4 1 1 0 0 0 51 49 1 0 0 0 0 49 50 1 0 0 0 0 51 48 1 0 0 0 0 48 52 2 0 0 0 0 59 5 1 6 0 0 0 59 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 2 0 0 0 0 59 53 1 0 0 0 0 53 60 2 0 0 0 0 65 66 1 0 0 0 0 66 62 1 0 0 0 0 62 63 1 1 0 0 0 62 64 1 0 0 0 0 64 6 1 1 0 0 0 64 61 1 0 0 0 0 61 67 2 0 0 0 0 74 7 1 6 0 0 0 74 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 71 73 2 0 0 0 0 74 68 1 0 0 0 0 68 75 2 0 0 0 0 80 81 1 0 0 0 0 81 77 1 0 0 0 0 81 78 1 0 0 0 0 78 79 1 0 0 0 0 79 8 1 1 0 0 0 79 76 1 0 0 0 0 76 82 2 0 0 0 0 87 88 1 0 0 0 0 88 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 86 9 1 6 0 0 0 86 83 1 0 0 0 0 83 89 2 0 0 0 0 97 10 1 1 0 0 0 97 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 2 0 0 0 0 93 94 1 0 0 0 0 94 95 1 0 0 0 0 95 96 2 0 0 0 0 92 96 1 0 0 0 0 97 90 1 0 0 0 0 90 98 2 0 0 0 0 104 11 1 6 0 0 0 104100 1 0 0 0 0 100101 1 0 0 0 0 101102 1 0 0 0 0 101103 2 0 0 0 0 104 99 1 0 0 0 0 99105 2 0 0 0 0 110111 1 0 0 0 0 111107 1 0 0 0 0 111108 1 0 0 0 0 108109 1 0 0 0 0 109 12 1 1 0 0 0 109106 1 0 0 0 0 106112 2 0 0 0 0 13114 1 0 0 0 0 114113 1 0 0 0 0 113115 2 0 0 0 0 121122 1 0 0 0 0 122117 1 0 0 0 0 117118 1 0 0 0 0 118119 1 0 0 0 0 119120 1 0 0 0 0 120 14 1 1 0 0 0 120116 1 0 0 0 0 116123 2 0 0 0 0 131 15 1 6 0 0 0 131125 1 0 0 0 0 125126 1 0 0 0 0 126127 2 0 0 0 0 127128 1 0 0 0 0 128129 1 0 0 0 0 129130 2 0 0 0 0 126130 1 0 0 0 0 131124 1 0 0 0 0 124132 2 0 0 0 0 137138 1 0 0 0 0 138134 1 0 0 0 0 138135 1 0 0 0 0 135136 1 0 0 0 0 136 16 1 1 0 0 0 136133 1 0 0 0 0 133139 2 0 0 0 0 145 17 1 6 0 0 0 145141 1 0 0 0 0 141142 1 0 0 0 0 142143 1 0 0 0 0 142144 2 0 0 0 0 145140 1 0 0 0 0 140146 2 0 0 0 0 150 18 1 1 0 0 0 150148 1 0 0 0 0 148149 1 0 0 0 0 150147 1 0 0 0 0 147151 2 0 0 0 0 156157 1 0 0 0 0 157153 1 0 0 0 0 153154 1 0 0 0 0 154155 1 0 0 0 0 155 19 1 6 0 0 0 155152 1 0 0 0 0 152158 2 0 0 0 0 165 20 1 1 0 0 0 165160 1 0 0 0 0 160161 1 0 0 0 0 161162 1 0 0 0 0 162163 1 0 0 0 0 162164 2 0 0 0 0 165159 1 0 0 0 0 159166 2 0 0 0 0 175 21 1 6 0 0 0 175168 1 0 0 0 0 168169 1 0 0 0 0 169170 1 0 0 0 0 170171 1 0 0 0 0 171172 1 0 0 0 0 172173 1 0 0 0 0 172174 2 0 0 0 0 175167 1 0 0 0 0 167176 2 0 0 0 0 180181 1 0 0 0 0 181178 1 0 0 0 0 181179 1 0 0 0 0 179 22 1 1 0 0 0 179177 1 0 0 0 0 177182 2 0 0 0 0 189 23 1 6 0 0 0 189184 1 0 0 0 0 184185 1 0 0 0 0 185186 1 0 0 0 0 186187 1 0 0 0 0 186188 2 0 0 0 0 189183 1 0 0 0 0 183190 2 0 0 0 0 202 24 1 6 0 0 0 202192 1 0 0 0 0 192193 1 0 0 0 0 193194 2 0 0 0 0 194195 1 0 0 0 0 195196 1 0 0 0 0 196197 2 0 0 0 0 193197 1 0 0 0 0 197198 1 0 0 0 0 198199 2 0 0 0 0 199200 1 0 0 0 0 200201 2 0 0 0 0 196201 1 0 0 0 0 202191 1 0 0 0 0 191203 2 0 0 0 0 208209 1 0 0 0 0 209205 1 0 0 0 0 209206 1 0 0 0 0 206207 1 0 0 0 0 207 25 1 6 0 0 0 207204 1 0 0 0 0 204210 2 0 0 0 0 219 26 1 1 0 0 0 219212 1 0 0 0 0 212213 1 0 0 0 0 213214 1 0 0 0 0 214215 1 0 0 0 0 215216 1 0 0 0 0 216217 1 0 0 0 0 216218 2 0 0 0 0 219211 1 0 0 0 0 211220 2 0 0 0 0 226227 1 0 0 0 0 227222 1 0 0 0 0 222223 1 0 0 0 0 223224 1 0 0 0 0 224225 1 0 0 0 0 225 27 1 6 0 0 0 225221 1 0 0 0 0 221228 2 0 0 0 0 234235 1 0 0 0 0 235230 1 0 0 0 0 230231 1 0 0 0 0 231232 1 0 0 0 0 232233 1 0 0 0 0 233 28 1 1 0 0 0 233229 1 0 0 0 0 229236 2 0 0 0 0 241242 1 0 0 0 0 242238 1 0 0 0 0 242239 1 0 0 0 0 239240 1 0 0 0 0 240 29 1 6 0 0 0 240237 1 0 0 0 0 237243 2 0 0 0 0 250 30 1 1 0 0 0 250245 1 0 0 0 0 245246 1 0 0 0 0 246247 1 0 0 0 0 247248 1 0 0 0 0 247249 2 0 0 0 0 250244 1 0 0 0 0 244251 2 0 0 0 0 257 31 1 6 0 0 0 257253 1 0 0 0 0 253254 1 0 0 0 0 254255 1 0 0 0 0 254256 2 0 0 0 0 257252 1 0 0 0 0 252258 2 0 0 0 0 262263 1 0 0 0 0 263260 1 0 0 0 0 263261 1 0 0 0 0 261 32 1 1 0 0 0 261259 1 0 0 0 0 259264 2 0 0 0 0 272 33 1 6 0 0 0 272266 1 0 0 0 0 266267 1 0 0 0 0 267268 2 0 0 0 0 268269 1 0 0 0 0 269270 1 0 0 0 0 270271 2 0 0 0 0 267271 1 0 0 0 0 272265 1 0 0 0 0 265273 2 0 0 0 0 279 34 1 1 0 0 0 279275 1 0 0 0 0 275276 1 0 0 0 0 276277 1 0 0 0 0 276278 2 0 0 0 0 279274 1 0 0 0 0 274280 2 0 0 0 0 289 35 1 1 0 0 0 289282 1 0 0 0 0 282283 1 0 0 0 0 283284 2 0 0 0 0 284285 1 0 0 0 0 285286 2 0 0 0 0 286287 1 0 0 0 0 287288 2 0 0 0 0 283288 1 0 0 0 0 289281 1 0 0 0 0 281290 2 0 0 0 0 M END " A polypeptide that consists of the 1-34 amino-acid fragment of human PARATHYROID HORMONE, the biologically active N-terminal region. The acetate form is given by intravenous infusion in the differential diagnosis of HYPOPARATHYROIDISM and PSEUDOHYPOPARATHYROIDISM. (Reynolds JEF(Ed): Martindale: The Extra Pharmacopoeia (electronic version). Micromedex, Inc, Englewood, CO, 1995) f 23 113 45 0 0 45 144 NA 106 60 InChI=1S/C181H291N55O51S2/c1-21-96(18)146(236-160(267)114(48-53-141(250)251)212-174(281)132(84-239)232-177(284)143(93(12)13)233-147(254)103(185)82-237)178(285)216-111(45-50-134(187)241)155(262)219-119(65-90(6)7)163(270)213-116(55-62-289-20)158(265)224-124(71-100-79-196-86-203-100)167(274)226-126(73-135(188)242)169(276)217-117(63-88(2)3)148(255)201-81-138(245)205-105(39-27-30-56-182)149(256)223-123(70-99-78-195-85-202-99)166(273)221-121(67-92(10)11)164(271)225-128(75-137(190)244)171(278)231-131(83-238)173(280)214-115(54-61-288-19)157(264)210-112(46-51-139(246)247)153(260)208-109(43-34-60-199-181(193)194)159(266)234-144(94(14)15)175(282)215-113(47-52-140(248)249)156(263)222-122(69-98-77-200-104-38-26-25-37-102(98)104)165(272)220-120(66-91(8)9)161(268)209-108(42-33-59-198-180(191)192)151(258)206-106(40-28-31-57-183)150(257)207-107(41-29-32-58-184)152(259)218-118(64-89(4)5)162(269)211-110(44-49-133(186)240)154(261)228-129(76-142(252)253)172(279)235-145(95(16)17)176(283)229-125(72-101-80-197-87-204-101)168(275)227-127(74-136(189)243)170(277)230-130(179(286)287)68-97-35-23-22-24-36-97/h22-26,35-38,77-80,85-96,103,105-132,143-146,200,237-239H,21,27-34,39-76,81-84,182-185H2,1-20H3,(H2,186,240)(H2,187,241)(H2,188,242)(H2,189,243)(H2,190,244)(H,195,202)(H,196,203)(H,197,204)(H,201,255)(H,205,245)(H,206,258)(H,207,257)(H,208,260)(H,209,268)(H,210,264)(H,211,269)(H,212,281)(H,213,270)(H,214,280)(H,215,282)(H,216,285)(H,217,276)(H,218,259)(H,219,262)(H,220,272)(H,221,273)(H,222,263)(H,223,256)(H,224,265)(H,225,271)(H,226,274)(H,227,275)(H,228,261)(H,229,283)(H,230,277)(H,231,278)(H,232,284)(H,233,254)(H,234,266)(H,235,279)(H,236,267)(H,246,247)(H,248,249)(H,250,251)(H,252,253)(H,286,287)(H4,191,192,198)(H4,193,194,199)/t96-,103-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,143-,144-,145-,146-/m0/s1 CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)CO)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O 111 2 OGBMKVWORPGQRR-UMXFMPSGSA-N 4252 C12H22MgO14 414.599 4515 3632-91-5 141.28 magnesium gluconate f NA 5741 5437 2135632-36-7 maftivimab -vimab " Mrv2001 01182113540D 0 0 0 0 0 999 V3000 M V30 BEGIN CTAB M V30 COUNTS 0 0 0 0 0 M V30 BEGIN ATOM M V30 END ATOM M V30 END CTAB M END " Maftivimab in combination with odesivimab and atoltivimab has been approved as INMAZEB for the treatment of infection caused by Zaire ebolavirus. INMAZEB is a combination of the three recombinant human IgG1kappa monoclonal antibodies that inhibit Zaire ebolavirus, each targeting the Zaire ebolavirus glycoprotein (GP). Maftivimab is a neutralizing antibody that blocks entry of the virus into susceptible cells. Odesivimab is a non-neutralizing antibody that induces antibody-dependent effector function through FcyRIIIa signaling when bound to its target. Odesivimab also binds to the soluble form of Zaire ebolavirus glycoprotein (sGP). Atoltivimab combines both neutralization and FcgammaRIIIa signaling activities. f NA 4258 Na2O3S2 158.1 4518 7772-98-7 63.19 sodium thiosulfate 2 do not confuse synonym sodium hyposulfite with sodium hyposulfite, synonym for di-Na salt of dithionous acid f NA 2 4259 C6H5K3O7 306.394 4519 866-84-2 140.62 potassium citrate 28 A powder that dissolves in water, which is administered orally, and is used as a diuretic, expectorant, systemic alkalizer, and electrolyte replenisher. f NA 15 4260 CHKO3 100.114 4520 298-14-6 60.36 potassium hydrogencarbonate 17 Approved by EMA in combination with potassium citrate. f NA 11 4262 CH2AlNaO5 143.993 4522 16482-55-6 carbaldrate f NA 4263 C20H24N2O2 324.424 4523 2.79 -2.99 130-95-0 45.59 0 quinine 9 " -INDIGO-08151712132D 25 28 0 0 0 0 0 0 0 0999 V2000 0.0000 -3.2252 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7147 -3.6368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7147 -3.6368 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7126 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4273 -3.2211 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0 0.7147 -4.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -3.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6648 -3.8457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4273 -4.8839 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4252 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1399 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -4.4682 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1304 -4.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1399 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8545 -2.3959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8545 -4.8818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5692 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5692 -4.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7147 -2.8115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 6 0 0 0 1 3 1 0 0 0 0 4 1 1 1 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 7 4 1 0 0 0 0 4 8 1 0 0 0 0 4 25 1 6 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 6 0 0 0 7 13 1 0 0 0 0 14 8 1 6 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 16 2 0 0 0 0 18 12 1 0 0 0 0 13 19 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 6 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 M END " An alkaloid derived from the bark of the cinchona tree. It is used as an antimalarial drug, and is the active ingredient in extracts of the cinchona that have been used for that purpose since before 1633. Quinine is also a mild antipyretic and analgesic and has been used in common cold preparations for that purpose. It was used commonly and as a bitter and flavoring agent, and is still useful for the treatment of babesiosis. Quinine is also useful in some muscular disorders, especially nocturnal leg cramps and myotonia congenita, because of its direct effects on muscle membrane and sodium channels. The mechanisms of its antimalarial effects are not well understood. f 9 9 2 0 0 0 4 NA 4 1 InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1 COC1=CC=C2N=CC=C([C@@H](O)[C@@H]3C[C@@H]4CC[N@]3C[C@@H]4C=C)C2=C1 21 9 LOUPRKONTZGTKE-WZBLMQSHSA-N OFP 5742 5438 2135632-30-1 odesivimab -vimab " Mrv2001 01182114060D 0 0 0 0 0 999 V3000 M V30 BEGIN CTAB M V30 COUNTS 0 0 0 0 0 M V30 BEGIN ATOM M V30 END ATOM M V30 END CTAB M END " Odesivimab in combination with maftivimab and atoltivimab has been approved as INMAZEB for the treatment of infection caused by Zaire ebolavirus. INMAZEB is a combination of the three recombinant human IgG1kappa monoclonal antibodies that inhibit Zaire ebolavirus, each targeting the Zaire ebolavirus glycoprotein (GP). Maftivimab is a neutralizing antibody that blocks entry of the virus into susceptible cells. Odesivimab is a non-neutralizing antibody that induces antibody-dependent effector function through FcgammaRIIIa signaling when bound to its target. Odesivimab also binds to the soluble form of Zaire ebolavirus glycoprotein (sGP). Atoltivimab combines both neutralization and FcgammaRIIIa signaling activities. f NA 4261 Cl2Mn 125.84 4521 7773-01-5 manganese chloride 1 f NA 1 4264 C6H11KO7 234.245 4524 299-27-4 141.28 potassium gluconate f NA 4266 C3Al2O9 233.987 4526 14455-29-9 63.19 aluminum carbonate f NA 4267 K3O4P 212.265 4527 7778-53-2 86.25 potassium phosphate used in dental materials and to treat hypophosphatemia; RN given refers to cpd with unspecified MF f NA 4268 FeO4S 151.9 4528 7720-78-7 80.26 ferrous sulfate 15 Ferro-Gradumet is ferrous sulfate in controlled release form; RN given refers to Fe(+2)[1:1] salt f NA 15 4271 C7H5BiO6 394.091 4531 -0.25 -0.94 99-26-3 96.22 0 bismuth subgallate 2 " -INDIGO-08151712132D 14 15 0 0 0 0 0 0 0 0999 V2000 -0.3585 -4.0213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -3.2003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3545 -2.7888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0736 -2.7888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3545 -1.9638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -2.7888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0736 -1.9638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0695 -1.5523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -1.9638 0.0000 Bi 0 0 0 0 0 0 0 0 0 0 0 0 -1.7845 -1.5543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4935 -1.5543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4955 -1.9638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7845 -0.7334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 M END " f 6 0 1 0 0 1 1 NA 6 3 InChI=1S/C7H6O5.Bi.H2O/c8-4-1-3(7(11)12)2-5(9)6(4)10;;/h1-2,8-10H,(H,11,12);;1H2/q;+3;/p-3 O[Bi]1OC2=C(O1)C(O)=CC(=C2)C(O)=O 11 2 JAONZGLTYYUPCT-UHFFFAOYSA-K 4272 C22H30MnN4O14P2 691.382 4532 155319-91-8 mangafodipir f NA 4273 C6H12N2Na5O12P4Sm 695.93 4533 160369-78-8 samarium (153Sm) lexidronam 1 f NA 1 4274 C26H31N5O5 493.564 4534 6888-11-5 12.47 etanautine f NA 4275 C28H24N6 444.541 4535 8.1 -8.11 36653-54-0 41.3 1 fazadinium " -INDIGO-08151712132D 34 39 0 0 0 0 0 0 0 0999 V2000 -0.3562 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.3869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -6.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 10 18 2 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 2 0 0 0 0 13 15 1 0 0 0 0 13 22 1 0 0 0 0 14 23 2 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 2 0 0 0 0 18 27 1 0 0 0 0 19 28 2 0 0 0 0 20 29 2 0 0 0 0 21 29 1 0 0 0 0 23 30 1 0 0 0 0 24 31 2 0 0 0 0 25 32 2 0 0 0 0 26 32 1 0 0 0 0 27 33 2 0 0 0 0 28 33 1 0 0 0 0 30 34 2 0 0 0 0 31 34 1 0 0 0 0 M CHG 2 3 1 4 1 M END " FAZADINIUM BROMIDE was heading 1991-94; was FAZADINIUM see under PYRIDINIUM COMPOUNDS 1979-90; was AH 8165 see under PYRIDINIUM COMPOUNDS 1975-78; AH 8165 was see FAZADINIUM BROMIDE 1979-94; use PYRIDINIUM COMPOUNDS to search FAZADINIUM BROMIDE 1991-94, FAZADINIUM 1979-90 & AH 8165 1975-78; a rapid-acting, short-lasting, competitive nondepolarizing neuromuscular blocking agent; its action is rapidly and completely reversed by neostigmine f 26 2 0 0 0 0 4 NA 6 0 InChI=1S/C28H24N6/c1-21-27(23-13-5-3-6-14-23)33(25-17-9-11-19-31(21)25)29-30-34-26-18-10-12-20-32(26)22(2)28(34)24-15-7-4-8-16-24/h3-20H,1-2H3/q+2/b30-29+ CC1=C(C2=CC=CC=C2)[N+](\N=N\[N+]2=C3C=CC=CN3C(C)=C2C2=CC=CC=C2)=C2C=CC=CN12 33 NJAGGYXZTILBMJ-QVIHXGFCSA-N 4276 C15H13N3O2S 299.35 4536 4.18 -4.69 43210-67-9 67.01 0 fenbendazole -bendazole " -INDIGO-08151712132D 21 23 0 0 0 0 0 0 0 0999 V2000 -2.1434 -0.7370 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 M END " Antinematodal benzimidazole used in veterinary medicine. f 13 1 1 0 0 1 4 NA 5 2 InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) COC(=O)NC1=NC2=C(N1)C=CC(SC1=CC=CC=C1)=C2 19 HDDSHPAODJUKPD-UHFFFAOYSA-N 4277 C6H5FeO7 248.034 4537 50515-28-1 99.13 ferric (59Fe) citrate f NA 4278 C6H5FeO7 244.944 4538 3522-50-7 99.13 ferric citrate f NA 4279 FeH3O3 106.866 4539 -1.75 1309-33-7 60.69 ferric hydroxide " -INDIGO-08151712132D 4 3 0 0 0 0 0 0 0 0999 V2000 -0.5304 -0.2357 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 -1.3554 -0.2357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2946 -0.2357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5304 0.5893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 M END " additional RNs for iron hydroxide oxide: 11115-92-7, 20344-49-4; RN for unspecified iron hydroxide: 11113-66-9 f 0 0 0 0 0 0 0 NA 3 3 InChI=1S/Fe.3H2O/h;3*1H2/q+3;;;/p-3 O[Fe](O)O 0 MSNWSDPPULHLDL-UHFFFAOYSA-K 4287 C21H25Cl2FO5 447.32 4546 2.7 -4.35 3693-38-7 94.83 0 fluclorolone -olone " -INDIGO-08151712132D 31 34 0 0 0 0 0 0 0 0999 V2000 -0.3563 -4.0483 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -3.2231 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3563 -3.6388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0689 -3.6388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3563 -2.3897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0689 -3.2231 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3563 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 -2.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7815 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -1.9781 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -2.3897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4941 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -4.8858 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7815 -4.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -1.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -1.9740 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4941 -2.3897 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3563 -5.7111 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2088 -1.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 -4.8817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2108 -1.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 -2.8136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -4.0483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 30 1 1 0 0 0 4 8 1 1 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 1 0 0 0 5 12 1 0 0 0 0 13 6 1 0 0 0 0 6 14 1 0 0 0 0 6 31 1 6 0 0 0 15 7 1 0 0 0 0 15 9 1 0 0 0 0 9 16 2 0 0 0 0 10 17 2 0 0 0 0 13 12 1 0 0 0 0 13 18 1 1 0 0 0 13 19 1 0 0 0 0 20 14 1 0 0 0 0 15 21 1 6 0 0 0 16 22 1 0 0 0 0 17 22 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 1 0 0 0 19 24 1 6 0 0 0 20 25 1 6 0 0 0 22 26 2 0 0 0 0 23 27 1 0 0 0 0 23 28 2 0 0 0 0 27 29 1 0 0 0 0 M END " f 0 15 6 0 3 2 2 NA 5 3 InChI=1S/C21H25Cl2FO5/c1-18-4-3-10(26)5-13(18)14(24)6-12-11-7-16(27)21(29,17(28)9-25)19(11,2)8-15(22)20(12,18)23/h3-5,11-12,14-16,25,27,29H,6-9H2,1-2H3/t11-,12-,14-,15-,16+,18-,19-,20-,21-/m0/s1 C[C@]12C[C@H](Cl)[C@@]3(Cl)[C@@H](C[C@H](F)C4=CC(=O)C=C[C@]34C)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)CO 22 VTWKPILBIUBMDS-OTJLYDAYSA-N 4280 C12H14FeO12 406.077 4540 24808-52-4 ferrous ascorbate f NA 4281 C8H12FeN2O8 320.035 4541 14552-49-9 ferrous aspartate f NA 4282 CFeO3 115.853 4542 563-71-3 63.19 ferrous carbonate f NA 4285 C4H4FeO4 171.917 4544 10030-90-7 80.26 ferrous succinate f NA 4286 C4H4FeO6 203.915 4545 2944-65-2 120.72 ferrous tartrate f NA 4347 C24H31NO4 397.515 4602 7.08 -4.75 302776-68-7 66.84 1 diethylamino hydroxybenzoyl hexyl benzoate 16 " -INDIGO-08151712132D 29 30 0 0 0 0 0 0 0 0999 V2000 1.0707 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4995 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4995 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4995 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4995 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6449 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3594 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6449 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6429 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3594 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 9 16 2 0 0 0 0 10 17 2 0 0 0 0 11 17 1 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 M END " a UV filtering agent f 12 10 2 0 0 2 12 NA 5 1 InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3 CCCCCCOC(=O)C1=C(C=CC=C1)C(=O)C1=C(O)C=C(C=C1)N(CC)CC 15 16 FDATWRLUYRHCJE-UHFFFAOYSA-N 4289 C22H29F3O3 398.466 4547 3.12 -4.7 15687-21-5 54.37 0 flumedroxone " -INDIGO-08151712132D 31 34 0 0 0 0 0 0 0 0999 V2000 -0.7124 -2.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -3.6378 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -3.2222 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7124 -4.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -3.6378 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.8845 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4269 -4.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -3.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -3.2222 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7124 -4.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.7095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -4.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -2.3890 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8496 -3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -6.1210 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4115 -6.4240 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -5.7095 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8537 -4.8804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -1.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -1.9735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8496 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -2.8128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -4.0472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 30 1 6 0 0 0 8 4 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 29 1 1 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 6 0 0 0 9 15 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 31 1 6 0 0 0 16 13 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 16 22 1 1 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 1 0 0 0 23 26 1 6 0 0 0 25 27 1 0 0 0 0 25 28 2 0 0 0 0 M END " used for treatment of migraine & premenstrual tension; RN given refers to parent cpd; structure f 0 18 4 0 3 2 2 NA 3 1 InChI=1S/C22H29F3O3/c1-12(26)21(28)9-6-16-14-11-18(22(23,24)25)17-10-13(27)4-7-19(17,2)15(14)5-8-20(16,21)3/h10,14-16,18,28H,4-9,11H2,1-3H3/t14-,15+,16+,18+,19-,20+,21+/m1/s1 CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@@H](C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(F)(F)F 22 CDZJOBWKHSYNMO-SCUQKFFVSA-N 4290 C22H28F2O5 410.458 4548 1.83 -3.68 2135-17-3 94.83 0 flumetasone -metasone " -INDIGO-08151712132D 31 34 0 0 0 0 0 0 0 0999 V2000 -0.3563 -4.0483 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -3.2231 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3563 -3.6388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0689 -3.6388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3563 -2.3897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0689 -3.2231 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3563 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 -2.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7815 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -1.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -2.3897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4941 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -4.8858 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7815 -4.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -1.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -1.9740 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4941 -2.3897 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3563 -5.7111 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2088 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 -4.8817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2108 -1.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 -2.8136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -4.0483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 30 1 1 0 0 0 4 8 1 1 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 1 0 0 0 5 12 1 0 0 0 0 13 6 1 0 0 0 0 6 14 1 0 0 0 0 6 31 1 6 0 0 0 15 7 1 0 0 0 0 15 9 1 0 0 0 0 9 16 2 0 0 0 0 10 17 2 0 0 0 0 13 12 1 0 0 0 0 13 18 1 1 0 0 0 13 19 1 0 0 0 0 20 14 1 0 0 0 0 15 21 1 6 0 0 0 16 22 1 0 0 0 0 17 22 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 1 0 0 0 19 24 1 6 0 0 0 20 25 1 6 0 0 0 22 26 2 0 0 0 0 23 27 1 0 0 0 0 23 28 2 0 0 0 0 27 29 1 0 0 0 0 M END " An anti-inflammatory glucocorticoid used in veterinary practice. f 0 16 6 0 2 2 2 NA 5 3 InChI=1S/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19+,20+,21+,22+/m1/s1 C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO 22 WXURHACBFYSXBI-GQKYHHCASA-N OFM 4292 C9H10FNO4 214.183 4550 -2.29 -1.95 92812-82-3 103.78 0 fluorodopa (18F) 1 " -INDIGO-08151712132D 15 15 0 0 0 0 0 0 0 0999 V2000 0.3582 -1.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.1044 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3562 -2.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -1.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.9294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -1.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.9294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.1044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -0.8680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -0.7370 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -2.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -3.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -2.9294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -4.1679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.3429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 1 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 M ISO 1 10 18 M END " f 6 2 1 0 1 1 3 NA 5 4 InChI=1S/C9H10FNO4/c10-5-3-8(13)7(12)2-4(5)1-6(11)9(14)15/h2-3,6,12-13H,1,11H2,(H,14,15)/t6-/m0/s1/i10-1 N[C@@H](CC1=C([18F])C=C(O)C(O)=C1)C(O)=O 7 1 PAXWQORCRCBOCU-RPDRGXCHSA-N ONP 4293 C6H15FNO 135.192 4551 -4.11 -2.06 188709-02-6 20.23 0 fluoroethylcholine (18F) " -INDIGO-08151712132D 9 8 0 0 0 0 0 0 0 0999 V2000 -0.0020 -1.5630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7129 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4278 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4319 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1468 -1.8457 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1468 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 M CHG 1 1 1 M ISO 1 8 18 M END " f 0 6 0 0 1 0 4 NA 2 1 InChI=1S/C6H15FNO/c1-8(2,4-3-7)5-6-9/h9H,3-6H2,1-2H3/q+1/i7-1 C[N+](C)(CCO)CC[18F] 0 HVTQGIFBNBMSGE-JZRMKITLSA-N 4329 Kr 80.917 4584 0.89 15678-91-8 krypton (81mKr) gas " -INDIGO-08151712132D 1 0 0 0 0 0 0 0 0 0999 V2000 -1.4732 0.3241 0.0000 Kr 0 0 0 0 0 0 0 0 0 0 0 0 M ISO 1 1 81 M END " f 0 0 0 0 0 0 0 NA 0 0 InChI=1S/Kr/i1-3 [81Kr] 0 DNNSSWSSYDEUBZ-OIOBTWANSA-N 4296 C22H27FO5 390.451 4553 1.7 -3.52 2193-87-5 94.83 0 fluprednidene -pred- " -INDIGO-08151712132D 30 33 0 0 0 0 0 0 0 0999 V2000 -0.3563 -4.0484 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -3.2231 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3563 -3.6388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0689 -3.6388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3563 -2.3897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0689 -3.2231 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3563 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 -2.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7815 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -1.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -2.3897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4941 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -4.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7815 -4.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -1.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -1.9740 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4941 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2088 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 -4.8818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2108 -1.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 -2.8136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -4.0484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 29 1 1 0 0 0 4 8 1 1 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 1 0 0 0 5 12 1 0 0 0 0 13 6 1 0 0 0 0 6 14 1 0 0 0 0 6 30 1 6 0 0 0 7 15 1 0 0 0 0 9 15 1 0 0 0 0 9 16 2 0 0 0 0 10 17 2 0 0 0 0 13 12 1 0 0 0 0 13 18 1 1 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 16 21 1 0 0 0 0 17 21 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 1 0 0 0 19 23 1 6 0 0 0 20 24 2 0 0 0 0 21 25 2 0 0 0 0 22 26 1 0 0 0 0 22 27 2 0 0 0 0 26 28 1 0 0 0 0 M END " f 0 14 8 0 1 2 2 NA 5 3 InChI=1S/C22H27FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,15-17,24,26,28H,1,4-5,8,10-11H2,2-3H3/t15-,16-,17-,19-,20-,21-,22-/m0/s1 C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC(=C)[C@]2(O)C(=O)CO 23 YVHXHNGGPURVOS-SBTDHBFYSA-N 4311 C21H28O3 328.452 4567 2.72 -4.43 58691-88-6 54.37 0 nomegestrol -gest- " -INDIGO-08151712132D 28 31 0 0 0 0 0 0 0 0999 V2000 1.4248 -1.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -2.3890 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4248 -3.2222 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1372 -1.9735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7124 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -3.6378 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8497 -3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8497 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2222 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7124 -4.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -3.6378 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -4.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -4.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.7095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -4.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -3.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -4.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8537 -4.8804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -2.8128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -4.0472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -2.8128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 27 1 6 0 0 0 4 8 1 1 0 0 0 4 9 1 6 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 12 6 1 0 0 0 0 6 13 1 0 0 0 0 6 25 1 1 0 0 0 7 10 1 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 12 11 1 0 0 0 0 12 16 1 0 0 0 0 12 26 1 6 0 0 0 13 17 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 28 1 1 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 M END " 19-nor-progesterone derivative; structure given in UD f 0 15 6 0 0 2 1 NA 3 1 InChI=1S/C21H28O3/c1-12-10-18-16(15-5-4-14(23)11-17(12)15)6-8-20(3)19(18)7-9-21(20,24)13(2)22/h10-11,15-16,18-19,24H,4-9H2,1-3H3/t15-,16-,18-,19+,20+,21+/m1/s1 CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C 22 KZUIYQJTUIACIG-YBZCJVABSA-N 4297 C27H29F3O6S 538.58 4554 4.26 -4.09 397864-44-7 93.81 1 fluticasone furoate 10 " -INDIGO-08151712132D 42 46 0 0 0 0 0 0 0 0999 V2000 2.1009 -4.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1009 -5.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8153 -5.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5298 -5.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5298 -4.6180 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8153 -4.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2443 -5.8555 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9588 -5.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9588 -4.6180 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2443 -4.2055 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6732 -4.2055 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6732 -3.3805 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9588 -2.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2443 -3.3805 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4578 -4.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9428 -3.7930 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4578 -3.1256 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5298 -3.7953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6732 -2.5555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2443 -5.0283 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3884 -5.8544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8318 -6.5700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6568 -6.5700 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9588 -3.7953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4647 -4.3568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7122 -3.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4508 -2.3432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7347 -1.9382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1596 -1.9254 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1522 -1.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8610 -0.6850 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2305 -2.5836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5430 -3.0093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6732 -5.0305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3354 -3.2529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0780 -2.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8534 -3.1722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1033 -3.9585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9283 -3.9638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1883 -3.1808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5240 -2.6916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0795 -1.9647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 2 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 10 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 12 1 0 0 0 0 5 18 1 1 0 0 0 12 19 1 1 0 0 0 10 20 1 6 0 0 0 2 21 2 0 0 0 0 7 22 1 1 0 0 0 7 23 1 6 0 0 0 9 24 1 1 0 0 0 16 25 1 1 0 0 0 16 26 1 6 0 0 0 17 27 1 1 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 14 32 1 6 0 0 0 14 33 1 1 0 0 0 11 34 1 6 0 0 0 17 35 1 6 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 37 1 0 0 0 0 36 42 2 0 0 0 0 M END " Fluticasone furoate is a synthetic trifluorinated corticosteroid with anti‑inflammatory activity. Fluticasone furoate has been shown in vitro to exhibit a binding affinity for the human glucocorticoid receptor. The precise mechanism of corticosteroid action on asthma is not known. Inflammation is an important component in the pathogenesis of asthma. Corticosteroids have been shown to have a wide range of actions on multiple cell types (e.g., mast cells, eosinophils, neutrophils, macrophages, lymphocytes) and mediators (e.g., histamine, eicosanoids, leukotrienes, cytokines) involved in inflammation. These anti-inflammatory actions of corticosteroids contribute to their efficacy in asthma. f 4 16 7 0 3 3 6 NA 6 1 InChI=1S/C27H29F3O6S/c1-14-9-16-17-11-19(29)18-10-15(31)6-7-24(18,2)26(17,30)21(32)12-25(16,3)27(14,23(34)37-13-28)36-22(33)20-5-4-8-35-20/h4-8,10,14,16-17,19,21,32H,9,11-13H2,1-3H3/t14-,16+,17+,19+,21+,24+,25+,26+,27+/m1/s1 C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)C1=CC=CO1)C(=O)SCF 29 7 XTULMSXFIHGYFS-VLSRWLAYSA-N ONP 4300 C22H26GdN3O11 665.71 4557 113662-23-0 gadobenic acid gado- used in MR imaging of liver f NA 4302 C14H18GdN3O10 545.56 4558 80529-93-7 gadopentetate dimeglumine 1 gado- A complex of gadolinium with a chelating agent, diethylenetriamine penta-acetic acid (DTPA see PENTETIC ACID), that is given to enhance the image in cranial and spinal MRIs. (From Martindale, The Extra Pharmacopoeia, 30th ed, p706) f NA 1 4303 C16H25GdN4O8 558.65 4559 72573-82-1 gadoteric acid gado- f NA 4304 C6H5GaO7 256.027 4560 41183-64-6 140.62 gallium (67Ga) citrate 1 f NA 1 4306 C19H29N5O2 359.474 4562 1.84 -2.52 83928-76-1 69.64 0 gepirone -spirone " -INDIGO-08151712132D 26 28 0 0 0 0 0 0 0 0999 V2000 -0.3583 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.6235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 -3.6235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -4.8620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1441 -0.7651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7555 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 2 0 0 0 0 16 21 1 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 20 23 1 0 0 0 0 22 24 1 0 0 0 0 23 24 2 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 M END " f 4 13 2 0 0 2 6 NA 7 0 InChI=1S/C19H29N5O2/c1-19(2)14-16(25)24(17(26)15-19)9-4-3-8-22-10-12-23(13-11-22)18-20-6-5-7-21-18/h5-7H,3-4,8-15H2,1-2H3 CC1(C)CC(=O)N(CCCCN2CCN(CC2)C2=NC=CC=N2)C(=O)C1 18 QOIGKGMMAGJZNZ-UHFFFAOYSA-N 4902 C30H34Br2N4O10Tc 869.334 5119 221296-35-1 163.4 technetium Tc 99m mebrofenin A radioconjugate composed of the iminodiacetic acid derivative mebrofenin bound to an isotope of the synthetic element technetium (Tc). Upon administration and rapid clearance from the circulation, technetium Tc 99m mebrofenin is secreted into the hepatobiliary system, emitting gamma rays that are detectable with planar scintigraphy or single photon emission computer tomography (SPECT). Mebrofenin has no pharmacological effect at the recommended dosage for diagnostic imagining. f NA 4903 CH6O8P2Tc 306.905 5120 121524-79-6 149.32 technetium Tc 99m medronate A radiopharmaceutical containing methylene diphosphonate (medronate; MDP) complexed with the gamma-emitting radionuclide technetium Tc 99m with radioisotopic activity and hydroxyapatite affinity. Upon intravenous administration, skeletal uptake of technetium Tc 99m methylene diphosphonate occurs as a function of skeletal blood flow and osteogenic activity. The MDP moiety of this agent has affinity for hydroxyapatite crystals in bone with abnormal accumulation at sites with increased osteoid mineralization; labeling of MDP with Tc 99m allows scintigraphic imaging of areas of abnormal osteogenesis associated with malignant bone lesions. f NA 4307 C20H28O3 316.441 4563 2.82 -4.17 2137-18-0 54.37 0 gestonorone -gest- " -INDIGO-08151712132D 27 30 0 0 0 0 0 0 0 0999 V2000 1.4252 -1.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -2.3897 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4252 -3.2232 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1378 -1.9740 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7126 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -3.6388 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8505 -3.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8505 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2232 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7126 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -3.6388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -4.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4273 -3.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4273 -4.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1399 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1399 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8546 -4.8818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -2.8136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -4.0484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -2.8136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 26 1 6 0 0 0 4 8 1 1 0 0 0 4 9 1 6 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 12 6 1 0 0 0 0 6 13 1 0 0 0 0 6 24 1 1 0 0 0 7 10 1 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 12 11 1 0 0 0 0 12 16 1 0 0 0 0 12 25 1 6 0 0 0 13 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 27 1 1 0 0 0 17 18 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 M END " f 0 16 4 0 0 2 1 NA 3 1 InChI=1S/C20H28O3/c1-12(21)20(23)10-8-18-17-5-3-13-11-14(22)4-6-15(13)16(17)7-9-19(18,20)2/h11,15-18,23H,3-10H2,1-2H3/t15-,16+,17+,18-,19-,20-/m0/s1 CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C 22 GTFUITFQDGVJSK-XGXHKTLJSA-N 4308 C9H12Cl2N4O 263.12 4564 1.52 -2.83 5001-32-1 83.16 0 guanoclor guan- " -INDIGO-08151712132D 16 16 0 0 0 0 0 0 0 0999 V2000 -1.0727 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4995 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4995 -0.7370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.2119 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4995 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 9 13 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 M END " f 6 2 1 0 2 1 5 NA 5 4 InChI=1S/C9H12Cl2N4O/c10-6-2-1-3-7(11)8(6)16-5-4-14-15-9(12)13/h1-3,14H,4-5H2,(H4,12,13,15) NC(=N)NNCCOC1=C(Cl)C=CC=C1Cl 8 XIHXRRMCNSMUET-UHFFFAOYSA-N 4309 C34H34FeN4O5 634.514 4565 15489-90-4 hematin f NA 4310 C4H7NaO3 126.087 4566 502-85-2 60.36 sodium oxybate 1 The sodium salt of 4-hydroxybutyric acid. It is used for both induction and maintenance of ANESTHESIA. f NA 1 4312 ClH 36.46 4568 7647-01-0 hydrochloric acid " -INDIGO-08151712132D 1 0 0 0 0 0 0 0 0 0999 V2000 -0.5893 -0.5009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 M END " A strong corrosive acid that is commonly used as a laboratory reagent. It is formed by dissolving hydrogen chloride in water. GASTRIC ACID is the hydrochloric acid component of GASTRIC JUICE. f 0 0 0 0 1 0 0 NA 0 0 InChI=1S/ClH/h1H Cl 0 VEXZGXHMUGYJMC-UHFFFAOYSA-N 4348 C62H88CoN13O14P 1329.369 4603 13408-78-1 488.71 cobalamin 14 f NA 14 4313 C28H40O7 488.621 4569 4.55 -5.24 72590-77-3 106.97 0 hydrocortisone probutate 1 -cort- " -INDIGO-08151712132D 38 41 0 0 0 0 0 0 0 0999 V2000 0.7085 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -2.7992 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1378 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -2.3876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -3.2149 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4211 -3.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -4.0484 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7167 -2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4211 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5671 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -2.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -3.6245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -4.4641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4293 -3.2149 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2818 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5671 -2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4293 -4.0484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7167 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1440 -2.8033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2818 -2.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1440 -4.4641 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4293 -5.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1440 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1440 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -5.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5692 -4.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5692 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2839 -5.7070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -3.6388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4293 -4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 1 1 1 0 0 0 2 5 1 0 0 0 0 4 6 1 6 0 0 0 7 4 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 1 0 0 0 12 7 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 2 0 0 0 0 10 17 1 0 0 0 0 10 18 2 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 12 38 1 6 0 0 0 20 13 1 0 0 0 0 15 21 1 0 0 0 0 17 22 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 19 36 1 1 0 0 0 23 20 1 0 0 0 0 20 25 1 1 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 23 37 1 6 0 0 0 24 28 1 0 0 0 0 27 29 1 1 0 0 0 27 30 1 0 0 0 0 27 31 1 0 0 0 0 28 30 1 0 0 0 0 30 32 2 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 M END " f 0 22 6 0 0 4 9 NA 7 1 InChI=1S/C28H40O7/c1-5-7-24(33)35-28(22(31)16-34-23(32)6-2)13-11-20-19-9-8-17-14-18(29)10-12-26(17,3)25(19)21(30)15-27(20,28)4/h14,19-21,25,30H,5-13,15-16H2,1-4H3/t19-,20-,21-,25+,26-,27-,28-/m0/s1 CCCC(=O)O[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C)C(=O)COC(=O)CC 26 1 FOGXJPFPZOHSQS-AYVLZSQQSA-N OFP 4314 C20H26N2O2 326.44 4570 3.27 -3.02 522-66-7 45.59 0 hydroquinine " -INDIGO-08151712132D 25 28 0 0 0 0 0 0 0 0999 V2000 0.0000 -3.2252 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7147 -3.6368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7147 -3.6368 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7126 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4273 -3.2211 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0 0.7147 -4.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -3.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6648 -3.8457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4273 -4.8839 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4252 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1399 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -4.4682 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1304 -4.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1399 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8545 -2.3959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8545 -4.8818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5692 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5692 -4.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7147 -2.8115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 6 0 0 0 1 3 1 0 0 0 0 4 1 1 1 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 7 4 1 0 0 0 0 4 8 1 0 0 0 0 4 25 1 6 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 6 0 0 0 7 13 1 0 0 0 0 14 8 1 6 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 16 2 0 0 0 0 18 12 1 0 0 0 0 13 19 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 6 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 M END " f 9 11 0 0 0 0 4 NA 4 1 InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13-,14-,19-,20+/m0/s1 CC[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@H](O)C1=CC=NC2=CC=C(OC)C=C12 20 LJOQGZACKSYWCH-WZBLMQSHSA-N 4315 C19H25N2OS 329.48 4571 1.38 -5.8 7647-63-4 23.47 0 hydroxyethylpromethazine " -INDIGO-08151712132D 23 25 0 0 0 0 0 0 0 0999 V2000 0.3582 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -5.2734 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 2 0 0 0 0 8 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 13 16 1 0 0 0 0 13 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 17 22 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 23 2 0 0 0 0 M CHG 1 4 1 M END " f 12 7 0 0 0 0 5 NA 3 1 InChI=1S/C19H25N2OS/c1-15(21(2,3)12-13-22)14-20-16-8-4-6-10-18(16)23-19-11-7-5-9-17(19)20/h4-11,15,22H,12-14H2,1-3H3/q+1 CC(CN1C2=CC=CC=C2SC2=C1C=CC=C2)[N+](C)(C)CCO 16 PDSVTRQOBUIQBQ-UHFFFAOYSA-N 4316 C9H12IN3O4 353.116 4572 -0.67 -2.03 611-53-0 108.38 0 ibacitabine -citabine " -INDIGO-08151712132D 17 18 0 0 0 0 0 0 0 0999 V2000 -1.3827 -1.3520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3827 -2.1775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6698 -2.5892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0996 -2.5892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0451 -2.1775 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6698 -3.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0996 -3.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7006 -2.6814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3134 -1.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3827 -3.8285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8145 -3.8285 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3827 -2.1775 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1451 -1.4052 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3827 -4.6540 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2.0976 -2.5892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6305 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8125 -2.1775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 3 1 0 0 0 0 5 8 1 1 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 12 8 1 0 0 0 0 13 9 1 0 0 0 0 10 14 1 0 0 0 0 13 12 1 0 0 0 0 12 15 1 1 0 0 0 13 16 1 6 0 0 0 15 17 1 0 0 0 0 M END " f 0 5 4 0 1 2 2 NA 7 3 InChI=1S/C9H12IN3O4/c10-4-2-13(9(16)12-8(4)11)7-1-5(15)6(3-14)17-7/h2,5-7,14-15H,1,3H2,(H2,11,12,16)/t5-,6+,7+/m0/s1 NC1=NC(=O)N(C=C1I)[C@H]1C[C@H](O)[C@@H](CO)O1 11 WEVJJMPVVFNAHZ-RRKCRQDMSA-N 4317 C19H22N4O3 354.41 4573 2.64 -3.4 192314-93-5 105.51 0 iclaprim -prim " -INDIGO-08151712132D 26 29 0 0 0 0 0 0 0 0999 V2000 -0.4135 -4.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4135 -3.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1280 -4.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2989 -3.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1259 -3.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1280 -5.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8445 -4.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2989 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0113 -3.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1259 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4135 -6.1107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8445 -6.1107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5569 -4.8743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4135 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0113 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7237 -3.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8404 -1.9775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5569 -5.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4135 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7237 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5548 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2713 -6.1107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1280 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4382 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2693 -1.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 -1.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 16 2 0 0 0 0 10 14 1 0 0 0 0 10 17 1 0 0 0 0 12 18 1 0 0 0 0 13 18 2 0 0 0 0 14 19 1 0 0 0 0 20 15 1 0 0 0 0 20 16 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 26 1 0 0 0 0 M END " has antiviral activity t 10 7 2 0 0 0 5 NA 7 2 InChI=1S/C19H22N4O3/c1-24-15-8-11(7-12-9-22-19(21)23-18(12)20)13-5-6-14(10-3-4-10)26-16(13)17(15)25-2/h5-6,8-10,14H,3-4,7H2,1-2H3,(H4,20,21,22,23) COC1=CC(CC2=CN=C(N)N=C2N)=C2C=CC(OC2=C1OC)C1CC1 20 HWJPWWYTGBZDEG-UHFFFAOYSA-N 5758 5452 1879918-31-6 loncastuximab tesirine -umab " Mrv2001 05132121480D 0 0 0 0 0 999 V3000 M V30 BEGIN CTAB M V30 COUNTS 0 0 0 0 0 M V30 BEGIN ATOM M V30 END ATOM M V30 END CTAB M END " Loncastuximab tesirine-lpyl is an antibody-drug conjugate (ADC) targeting CD19. The monoclonal IgG1 kappa antibody component binds to human CD19, a transmembrane protein expressed on the surface of cells of B-lineage origin. The small molecule component is SG3199, a PBD dimer and alkylating agent. Upon binding to CD19, loncastuximab tesirine-lpyl is internalized followed by release of SG3199 via proteolytic cleavage. The released SG3199 binds to the DNA minor groove and forms highly cytotoxic DNA interstrand crosslinks, subsequently inducing cell death. Loncastuximab tesirine-lpyl had anticancer activity in animal models of lymphoma. f NA 4318 C24H29N3O4 423.513 4574 3.66 -4.07 25466-44-8 71.11 0 idanpramine " -INDIGO-08151712132D 31 34 0 0 0 0 0 0 0 0999 V2000 -1.1536 -3.9135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3690 -4.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2984 -3.6835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1141 -4.9530 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9659 -4.1684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3089 -3.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7034 -2.9647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5990 -5.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7109 -4.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0961 -3.3718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1289 -2.3199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2835 -2.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5284 -2.9561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2634 -6.3741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1958 -5.6205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7034 -2.8133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7362 -1.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6884 -1.5359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9334 -2.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7484 -7.0416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5234 -2.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5134 -1.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4128 -7.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5689 -6.9553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1307 -1.4498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9184 -0.8085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8977 -8.4627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0538 -7.6228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9507 -0.6447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7434 -0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7182 -8.3764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 14 20 1 0 0 0 0 16 21 2 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 28 31 1 0 0 0 0 M END " f 12 10 2 0 0 2 7 NA 7 1 InChI=1S/C24H29N3O4/c1-30-20-10-6-18(7-11-20)24(19-8-12-21(31-2)13-9-19)22(28)27(23(29)25-24)17-16-26-14-4-3-5-15-26/h6-13H,3-5,14-17H2,1-2H3,(H,25,29) COC1=CC=C(C=C1)C1(NC(=O)N(CCN2CCCCC2)C1=O)C1=CC=C(OC)C=C1 23 HVYGXNYMNHSBGD-UHFFFAOYSA-N 4328 C2H6N2O3 106.081 4583 -0.3 -1.22 13445-63-1 81.07 0 itramin tosilate " -INDIGO-08151712132D 7 6 0 0 0 0 0 0 0 0999 V2000 -0.3585 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -1.5630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.5630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 M CHG 2 2 1 4 -1 M END " f 0 2 0 0 0 0 3 NA 5 1 InChI=1S/C2H6N2O3/c3-1-2-7-4(5)6/h1-3H2 NCCO[N+]([O-])=O 2 KZTZJUQNSSLNAG-UHFFFAOYSA-N 4320 C16H10N2O8S2 422.38 4575 -0.15 -3.63 860-22-0 166.94 0 indigo carmine 2 " -INDIGO-08151712132D 28 31 0 0 0 0 0 0 0 0999 V2000 0.2252 -4.5099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -2.6879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -4.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -3.1014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -3.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2252 -1.2795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -3.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -4.3379 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3441 -5.0524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5190 -5.0524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -3.9264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -1.4514 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3441 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5190 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -1.8629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 17 20 2 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 23 2 0 0 0 0 19 24 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 M END " Indolesulfonic acid used as a dye in renal function testing for the detection of nitrates and chlorates, and in the testing of milk. f 12 0 4 0 0 2 2 NA 10 4 InChI=1S/C16H10N2O8S2/c19-15-9-5-7(27(21,22)23)1-3-11(9)17-13(15)14-16(20)10-6-8(28(24,25)26)2-4-12(10)18-14/h1-6,17-18H,(H,21,22,23)(H,24,25,26)/b14-13+ OS(=O)(=O)C1=CC2=C(N\C(C2=O)=C2\NC3=C(C=C(C=C3)S(O)(=O)=O)C2=O)C=C1 27 2 CFZXDJWFRVEWSR-BUHFOSPRSA-N 4321 C24H34N6O9 550.569 4576 36703-88-5 129.2 inosine pranobex An alkylamino-alcohol complex of inosine used in the treatment of a variety of viral infections. Unlike other antiviral agents, it acts by modifying or stimulating cell-mediated immune processes rather than acting on the virus directly. f NA 4322 C8H10IN3 279.095 4577 1.55 -3.44 77679-27-7 61.9 0 iobenguane (131I) io- " -INDIGO-08151712132D 12 12 0 0 0 0 0 0 0 0999 V2000 0.3562 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.4310 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 M ISO 1 11 131 M END " AZEDRA is an I 131 labeled iobenguane. Iobenguane is similar in structure to the neurotransmitter norepinephrine (NE) and is subject to the same uptake and accumulation pathways as NE. Iobenguane is taken up by the NE transporter in adrenergic nerve terminals and accumulates in adrenergically innervated tissues, such as the heart, lungs, adrenal medulla, salivary glands, liver, and spleen as well as tumors of neural crest origin. Pheochromocytoma and paraganglioma (PPGL) are tumors of neural crest origin that express high levels of the NE transporter on their cell surfaces. Following intravenous administration, AZEDRA is taken up and accumulates within pheochromocytoma and paraganglioma cells, and radiation resulting from radioactive decay of I 131 causes cell death and tumor necrosis. f 6 1 1 0 1 1 2 NA 3 3 InChI=1S/C8H10IN3/c9-7-3-1-2-6(4-7)5-12-8(10)11/h1-4H,5H2,(H4,10,11,12)/i9+4 NC(=N)NCC1=CC([131I])=CC=C1 8 PDWUPXJEEYOOTR-JRGAVVOBSA-N OFP 4323 C27H45IO 516.562 4578 9.76 -7.11 42220-21-3 20.23 2 iodocholesterol (131I) io- " -INDIGO-08151712132D 33 36 0 0 0 0 0 0 0 0999 V2000 -2.1440 -2.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8587 -2.2709 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -2.1440 -3.6388 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4314 -3.2231 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1440 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7188 -3.6388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4314 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4314 -4.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -4.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5692 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -3.2231 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7188 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7188 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5692 -4.4702 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0041 -2.3897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4211 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2839 -4.8818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -1.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -1.9740 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4211 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -1.1488 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4232 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5672 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2818 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5672 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7188 -2.8136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4314 -4.0484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -4.0484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -1.5624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 1 0 0 0 4 3 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 7 4 1 0 0 0 0 4 8 1 0 0 0 0 4 31 1 6 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 12 7 1 0 0 0 0 7 13 1 0 0 0 0 7 30 1 1 0 0 0 8 14 1 0 0 0 0 9 13 1 0 0 0 0 15 10 1 0 0 0 0 15 11 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 32 1 6 0 0 0 16 14 1 0 0 0 0 15 18 1 1 0 0 0 16 19 1 1 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 1 0 0 0 20 33 1 6 0 0 0 22 23 1 0 0 0 0 22 24 1 6 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 M ISO 1 2 131 M END " f 0 25 2 0 1 0 6 NA 1 1 InChI=1S/C27H45IO/c1-18(2)6-5-7-19(3)23-10-11-24-22-9-8-20-16-21(29)12-15-27(20,17-28)25(22)13-14-26(23,24)4/h8,18-19,21-25,29H,5-7,9-17H2,1-4H3/t19-,21+,22+,23-,24+,25+,26-,27-/m1/s1/i28+4 CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C[131I])[C@H]3CC[C@]12C 19 FIOAEFCJGZJUPW-ODFYUTSGSA-N 4325 C13H12I3N3O5 670.968 4580 -0.3 -3.82 49755-67-1 124.6 1 ioglicic acid io- " -INDIGO-08151712132D 24 24 0 0 0 0 0 0 0 0999 V2000 0.3583 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5017 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -0.7370 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -3.2120 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5017 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5017 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9306 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5017 -3.2120 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9306 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 2 0 0 0 0 19 23 1 0 0 0 0 19 24 2 0 0 0 0 M END " f 6 3 4 0 3 4 5 NA 8 4 InChI=1S/C13H12I3N3O5/c1-4(20)19-11-9(15)6(12(22)18-3-5(21)17-2)8(14)7(10(11)16)13(23)24/h3H2,1-2H3,(H,17,21)(H,18,22)(H,19,20)(H,23,24) CNC(=O)CNC(=O)C1=C(I)C(NC(C)=O)=C(I)C(C(O)=O)=C1I 13 HHFIATHHSBFCBY-UHFFFAOYSA-N 4326 C8H9I2NO3 420.973 4581 -0.23 -1.94 5579-92-0 60.77 0 iopydol io- " -INDIGO-08151712132D 14 14 0 0 0 0 0 0 0 0999 V2000 0.3563 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0710 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -1.1488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7857 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0710 -1.9741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5004 -1.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -2.3878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5024 -0.7372 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -3.2130 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -2.5024 -2.3878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 12 14 2 0 0 0 0 M END " t 0 3 5 0 2 1 3 NA 4 2 InChI=1S/C8H9I2NO3/c9-6-2-11(1-5(13)4-12)3-7(10)8(6)14/h2-3,5,12-13H,1,4H2 OCC(O)CN1C=C(I)C(=O)C(I)=C1 7 TZADDXVKYWMEHX-UHFFFAOYSA-N 4327 C12H11I3N2O5 643.942 4582 -0.01 -3.39 28179-44-4 115.73 1 ioxitalamic acid io- " -INDIGO-08151712132D 22 22 0 0 0 0 0 0 0 0999 V2000 0.7149 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -0.7374 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -3.2140 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5745 -1.5629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -1.5629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -4.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -3.2140 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -4.4512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.4512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5745 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -2.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 17 22 2 0 0 0 0 M END " f 6 3 3 0 3 3 5 NA 7 4 InChI=1S/C12H11I3N2O5/c1-4(19)17-10-8(14)5(11(20)16-2-3-18)7(13)6(9(10)15)12(21)22/h18H,2-3H2,1H3,(H,16,20)(H,17,19)(H,21,22) CC(=O)NC1=C(I)C(C(O)=O)=C(I)C(C(=O)NCCO)=C1I 11 OLAOYPRJVHUHCF-UHFFFAOYSA-N 4330 C3La2O9 457.835 4585 587-26-8 63.19 lanthanum carbonate 11 a phosphate binder used for hyperphosphatemia treatment in end-stage renal disease f NA 3 4332 C10H14O 150.221 4587 2.55 -1.59 1196-01-6 17.07 0 levoverbenone " -INDIGO-08151712132D 11 12 0 0 0 0 0 0 0 0999 V2000 -1.4263 -1.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7131 -1.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7131 -0.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7131 -2.3887 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -1.1443 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -1.9739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7111 -1.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7111 -2.3887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4242 -1.1463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 5 2 1 0 0 0 0 4 6 1 6 0 0 0 4 7 1 0 0 0 0 5 6 1 6 0 0 0 5 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 M END " f 0 7 3 0 0 1 0 NA 1 0 InChI=1S/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-8H,5H2,1-3H3/t7-,8+/m0/s1 CC1=CC(=O)[C@H]2C[C@@H]1C2(C)C 9 DCSCXTJOXBUFGB-JGVFFNPUSA-N 4333 C26H21N3O 391.474 4588 2.97 -5.32 105431-72-9 46.09 0 linopirdine " -INDIGO-08151712132D 30 34 0 0 0 0 0 0 0 0999 V2000 0.7144 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.2733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -6.5118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -5.2733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -6.9233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -6.5118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 2 0 0 0 0 10 13 1 0 0 0 0 10 18 2 0 0 0 0 11 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 15 21 2 0 0 0 0 16 22 2 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 19 24 2 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 22 27 1 0 0 0 0 23 27 2 0 0 0 0 25 28 1 0 0 0 0 26 29 2 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 M END " acetylcholine releasing drug f 22 3 1 0 0 1 5 NA 4 0 InChI=1S/C26H21N3O/c30-25-26(18-20-10-14-27-15-11-20,19-21-12-16-28-17-13-21)23-8-4-5-9-24(23)29(25)22-6-2-1-3-7-22/h1-17H,18-19H2 O=C1N(C2=CC=CC=C2C1(CC1=CC=NC=C1)CC1=CC=NC=C1)C1=CC=CC=C1 29 YEJCDKJIEMIWRQ-UHFFFAOYSA-N 4334 C6H10N4O2 170.172 4589 -0.52 -1.79 33876-97-0 57.79 0 linsidomine " -INDIGO-08151712132D 12 13 0 0 0 0 0 0 0 0999 V2000 -0.6489 -0.6824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0655 -1.0949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0655 -1.9199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6489 -2.3324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3634 -1.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3634 -1.0949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7800 -2.3324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5337 -1.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0857 -2.6099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6732 -3.3244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8662 -3.1529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9062 -2.5237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 3 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 9 12 2 0 0 0 0 M CHG 2 7 1 11 -1 M END " f 2 4 0 0 0 0 1 NA 6 1 InChI=1S/C6H10N4O2/c7-6-5-10(8-12-6)9-1-3-11-4-2-9/h5,7H,1-4H2 N=C1O[N-][N+](=C1)N1CCOCC1 10 FKDHHVKWGRFRTG-UHFFFAOYSA-N 4335 C4H4Li2O4 129.95 4590 16090-09-8 80.26 lithium succinate lithium important for treatment of genital herpes f NA 4337 C6H10MgO6 202.445 4592 18917-93-6 magnesium lactate f NA 4338 C10H14MgO6 254.521 4593 58505-81-0 57.2 magnesium levulinate f NA 4339 C10H6MgN4O8 334.483 4594 34717-03-8 magnesium orotate f NA 4340 MgO2 56.303 4595 -1.75 14452-57-4 21.76 magnesium peroxide " -INDIGO-08151712132D 3 3 0 0 0 0 0 0 0 0999 V2000 -0.8392 -1.2699 0.0000 Mg 0 0 0 0 0 0 0 0 0 0 0 0 -0.4267 -1.9844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2517 -1.9844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 3 1 0 0 0 0 M END " f 0 0 0 0 0 0 0 NA 2 0 InChI=1S/Mg.O2/c;1-2/q+2;-2 O1O[Mg]1 3 SPAGIJMPHSUYSE-UHFFFAOYSA-N 4341 Mg3O8P2 262.855 4596 10043-83-1 86.25 magnesium phosphate f NA 4342 C10H12MgN2O6 280.519 4597 135701-98-3 69.23 magnesium pidolate A cyclized derivative of L-GLUTAMIC ACID. Elevated blood levels may be associated with problems of GLUTAMINE or GLUTATHIONE metabolism. f NA 4343 C10H22O14S4 494.51 4598 -2.79 -2.14 7518-35-6 213.94 1 mannosulfan -sulfan " -INDIGO-08151712132D 28 27 0 0 0 0 0 0 0 0999 V2000 -1.0700 -3.0996 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3560 -2.6863 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7861 -2.6863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -3.9241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -3.0996 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3560 -1.8618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -3.0996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -4.3353 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 -2.6863 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3580 -3.9241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2141 -2.6863 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -3.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1973 -5.0493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3728 -5.0493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -3.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 -1.8618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9282 -3.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6254 -1.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8009 -1.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -2.6863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -1.4506 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2141 -3.0996 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -1.8618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1973 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3728 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9282 -2.6863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6254 -3.8136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8009 -3.8136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 6 0 0 0 5 2 1 0 0 0 0 2 6 1 1 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 9 5 1 0 0 0 0 5 10 1 1 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 9 16 1 6 0 0 0 11 17 1 0 0 0 0 11 18 2 0 0 0 0 11 19 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 21 25 2 0 0 0 0 22 26 1 0 0 0 0 22 27 2 0 0 0 0 22 28 2 0 0 0 0 M END " minor descriptor (75-84); on-line & Index Medicus search METHANESULFONATES (75-84) f 0 10 0 0 0 0 13 NA 14 2 InChI=1S/C10H22O14S4/c1-25(13,14)21-5-7(23-27(3,17)18)9(11)10(12)8(24-28(4,19)20)6-22-26(2,15)16/h7-12H,5-6H2,1-4H3/t7-,8-,9-,10-/m1/s1 CS(=O)(=O)OC[C@@H](OS(C)(=O)=O)[C@@H](O)[C@H](O)[C@@H](COS(C)(=O)=O)OS(C)(=O)=O 12 UUVIQYKKKBJYJT-ZYUZMQFOSA-N 4345 C63H91CoN13O14P 1344.404 4600 13422-55-4 488.71 mecobalamin 11 f NA 11 4346 C16H12O6 300.266 4601 2.75 -3.6 520-34-3 96.22 0 diosmetin 4 " -INDIGO-08151712132D 22 24 0 0 0 0 0 0 0 0999 V2000 -0.7186 -5.2837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7186 -4.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -4.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -4.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -4.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7186 -2.7964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -5.2837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -4.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5703 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5682 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 M END " a 5,7-dihydroxyflavone f 12 1 3 0 0 1 2 NA 6 3 InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3 COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1 18 4 MBNGWHIJMBWFHU-UHFFFAOYSA-N 4349 C5H12O5 152.146 4604 -1.88 0.64 87-99-0 101.15 0 xylitol 7 " -INDIGO-08151712132D 10 9 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.5630 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7149 -1.9747 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7149 -1.9747 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -2.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -2.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 2 5 1 0 0 0 0 2 6 1 1 0 0 0 3 7 1 0 0 0 0 3 8 1 1 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 M END " A five-carbon sugar alcohol derived from XYLOSE by reduction of the carbonyl group. It is as sweet as sucrose and used as a noncariogenic sweetener. f 0 5 0 0 0 0 4 NA 5 5 InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5+ OC[C@H](O)[C@@H](O)[C@H](O)CO 0 7 HEBKCHPVOIAQTA-SCDXWVJYSA-N 4350 C32H55N4O 511.818 4605 6.43 -7.48 553-08-2 38.25 2 tonzonium 2 " -INDIGO-08151712132D 37 38 0 0 0 0 0 0 0 0999 V2000 5.0064 -3.2140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0064 -2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2895 -3.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7213 -3.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7213 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5746 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4342 -3.2140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7213 -4.4513 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7213 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4362 -2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -3.6258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1511 -3.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4342 -4.8651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4362 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1511 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -4.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -4.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1511 -4.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1511 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -3.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8660 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5809 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -3.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -3.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5746 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2895 -3.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0044 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7193 -3.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4342 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1491 -3.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8660 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5809 -3.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 13 19 2 0 0 0 0 14 20 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 M CHG 1 11 1 M END " a surfactant with antifungal activity; also inhibits osteoclast formation f 10 22 0 0 0 0 22 NA 5 0 InChI=1S/C32H55N4O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-36(2,3)28-26-35(32-33-24-19-25-34-32)29-30-20-22-31(37-4)23-21-30/h19-25H,5-18,26-29H2,1-4H3/q+1 CCCCCCCCCCCCCCCC[N+](C)(C)CCN(CC1=CC=C(OC)C=C1)C1=NC=CC=N1 12 2 IOYZYMQFUSNATM-UHFFFAOYSA-N OFP 4351 C27H36ClFO5 495.03 4606 4.57 -5.68 34097-16-0 80.67 0 clocortolone pivalate 5 -olone " -INDIGO-08151712132D 36 39 0 0 0 0 0 0 0 0999 V2000 -1.4293 -4.8736 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4293 -4.0484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7167 -4.4640 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1440 -4.4640 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4293 -3.2149 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0041 -4.0484 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7167 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1440 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1440 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1440 -2.8033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -3.2149 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4211 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4293 -5.7111 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8566 -5.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5692 -4.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -2.7992 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4211 -3.2149 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4293 -6.5363 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.5692 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1358 -2.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2838 -5.7070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5671 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2818 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5671 -2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2818 -2.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -3.6388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 35 1 1 0 0 0 4 8 1 1 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 1 0 0 0 5 12 1 0 0 0 0 13 6 1 0 0 0 0 6 14 1 0 0 0 0 6 36 1 6 0 0 0 15 7 1 0 0 0 0 15 9 1 0 0 0 0 9 16 2 0 0 0 0 10 17 2 0 0 0 0 13 12 1 0 0 0 0 13 18 1 1 0 0 0 13 19 1 0 0 0 0 20 14 1 0 0 0 0 15 21 1 6 0 0 0 16 22 1 0 0 0 0 17 22 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 1 0 0 0 20 24 1 6 0 0 0 22 25 2 0 0 0 0 23 26 1 0 0 0 0 23 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 34 1 0 0 0 0 M END " topical, anti-inflammatory glucocorticoid; structure f 0 20 7 0 2 3 5 NA 5 1 InChI=1S/C27H36ClFO5/c1-14-9-16-17-11-19(29)18-10-15(30)7-8-26(18,6)27(17,28)21(32)12-25(16,5)22(14)20(31)13-34-23(33)24(2,3)4/h7-8,10,14,16-17,19,21-22,32H,9,11-13H2,1-6H3/t14-,16+,17+,19+,21+,22-,25+,26+,27+/m1/s1 C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@H]1C(=O)COC(=O)C(C)(C)C 24 5 SXYZQZLHAIHKKY-GSTUPEFVSA-N OFP 4352 C59H90O4 863.365 4607 12 -6.65 303-98-0 52.6 2 ubidecarenone 5 " -INDIGO-08151712132D 63 63 0 0 0 0 0 0 0 0999 V2000 -12.1553 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4404 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8701 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7255 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8701 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5829 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0106 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7255 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1553 -3.2140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.5829 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5829 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2999 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2957 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5829 -4.0395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.2999 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0148 -1.5629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5808 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2978 -4.4512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0148 -3.2140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8659 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7297 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1489 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8659 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4340 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7192 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0043 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2894 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0043 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5745 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5745 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2894 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5745 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0063 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7212 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4361 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1510 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4361 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8659 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5808 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2957 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0106 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2957 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7255 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4404 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1553 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8701 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1553 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5850 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2999 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0148 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7297 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0148 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 17 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 57 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 61 62 1 0 0 0 0 61 63 1 0 0 0 0 M END " prevents hemorrhagic state f 0 33 26 0 0 2 31 NA 4 0 InChI=1S/C59H90O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26+,46-28+,47-30+,48-32+,49-34+,50-36+,51-38+,52-40+,53-42+ COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O 18 5 ACTIUHUUMQJHFO-UPTCCGCDSA-N 4353 C34H28N6O14S4 872.87 4608 -2.26 -4.86 72-57-1 359.42 3 trypan blue 2 " -INDIGO-08151712132D 58 63 0 0 0 0 0 0 0 0999 V2000 -4.6463 -4.3433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6463 -5.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3589 -5.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9337 -5.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3589 -6.4156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0716 -5.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2191 -5.1705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9337 -6.4156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6463 -6.8313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0716 -6.8313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0716 -4.3433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7842 -5.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5044 -5.5842 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2191 -6.8272 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.7842 -6.4156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7897 -5.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8054 -7.5418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6307 -7.5418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5044 -6.4156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4988 -6.8272 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7897 -4.3453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -5.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9125 -7.5418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0872 -7.5418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2135 -6.4156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5044 -3.9337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -3.9337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -5.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -4.3453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 -3.9337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 -3.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0710 -4.3453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0710 -2.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7856 -3.9337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0710 -1.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7856 -3.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5003 -2.6948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2150 -3.1085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 -2.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 -1.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6422 -3.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2150 -1.4519 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6422 -1.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6422 -3.9358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3548 -2.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8013 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6266 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5003 -1.8634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3548 -1.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0675 -3.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0675 -1.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0675 -3.9358 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7801 -2.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7801 -1.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4968 -1.4519 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.9084 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0831 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2114 -1.8634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 10 15 1 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 20 23 2 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 22 28 2 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 2 0 0 0 0 33 35 1 0 0 0 0 33 36 2 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 40 42 1 0 0 0 0 40 43 2 0 0 0 0 41 44 1 0 0 0 0 41 45 1 0 0 0 0 42 46 2 0 0 0 0 42 47 2 0 0 0 0 42 48 1 0 0 0 0 43 49 1 0 0 0 0 45 49 1 0 0 0 0 45 50 2 0 0 0 0 49 51 2 0 0 0 0 50 52 1 0 0 0 0 50 53 1 0 0 0 0 51 54 1 0 0 0 0 53 54 2 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 55 57 2 0 0 0 0 55 58 1 0 0 0 0 M END " A diazo-naphthalene sulfonate that is widely used as a stain. f 32 2 0 0 0 0 9 NA 20 8 InChI=1S/C34H28N6O14S4/c1-15-7-17(3-5-25(15)37-39-31-27(57(49,50)51)11-19-9-21(55(43,44)45)13-23(35)29(19)33(31)41)18-4-6-26(16(2)8-18)38-40-32-28(58(52,53)54)12-20-10-22(56(46,47)48)14-24(36)30(20)34(32)42/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/b39-37+,40-38+ CC1=C(C=CC(=C1)C1=CC(C)=C(C=C1)\N=N\C1=C(O)C2=C(N)C=C(C=C2C=C1S(O)(=O)=O)S(O)(=O)=O)\N=N\C1=C(O)C2=C(N)C=C(C=C2C=C1S(O)(=O)=O)S(O)(=O)=O 44 2 ZBNARPCCDMHDDV-HVMBLDELSA-N OFP 4354 C26H40O3 400.603 4609 7 -5.94 315-37-7 43.37 1 testosterone enantate 4 -testosterone " -INDIGO-08151712132D 32 35 0 0 0 0 0 0 0 0999 V2000 -2.8586 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8586 -4.4641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1440 -4.0484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8586 -5.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5712 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4314 -4.4641 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1440 -3.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1440 -5.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5712 -5.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2839 -4.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7188 -4.0484 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4314 -5.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4314 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2839 -5.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7188 -3.2149 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7065 -4.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9985 -5.7070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7188 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -2.7993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7065 -3.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5672 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2818 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9965 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4314 -3.6388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1440 -4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7188 -4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 31 1 6 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 30 1 1 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 9 14 1 0 0 0 0 10 14 1 0 0 0 0 15 11 1 0 0 0 0 11 16 1 0 0 0 0 11 32 1 6 0 0 0 15 13 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 1 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 1 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 M END " f 0 22 4 0 0 2 7 NA 3 0 InChI=1S/C26H40O3/c1-4-5-6-7-8-24(28)29-23-12-11-21-20-10-9-18-17-19(27)13-15-25(18,2)22(20)14-16-26(21,23)3/h17,20-23H,4-16H2,1-3H3/t20-,21-,22-,23-,25-,26-/m0/s1 CCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 23 2 VOCBWIIFXDYGNZ-IXKNJLPQSA-N OFP 4355 C12H22O11 342.297 4610 -3.09 0.38 57-50-1 189.53 2 sucrose 2 " -INDIGO-08151712132D 23 24 0 0 0 0 0 0 0 0999 V2000 -0.3112 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4033 -3.2120 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0256 -3.2120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2272 -2.6818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0584 -3.7155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6715 -2.4402 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0256 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7380 -3.6234 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2272 -1.8568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 -3.2120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5978 -1.6172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5026 -2.4402 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7380 -1.9734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7380 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4545 -3.2120 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4545 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9878 -1.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7380 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4545 -2.3870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1690 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1690 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4525 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1690 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 4 1 6 0 0 0 2 5 1 0 0 0 0 6 2 1 0 0 0 0 3 1 1 6 0 0 0 3 7 1 0 0 0 0 8 3 1 0 0 0 0 4 9 1 0 0 0 0 10 5 1 0 0 0 0 6 11 1 1 0 0 0 12 6 1 0 0 0 0 13 7 1 0 0 0 0 8 14 1 6 0 0 0 15 8 1 0 0 0 0 12 10 1 0 0 0 0 10 16 1 1 0 0 0 12 17 1 6 0 0 0 13 18 1 1 0 0 0 19 13 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 1 0 0 0 16 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 6 0 0 0 M END " A nonreducing disaccharide composed of GLUCOSE and FRUCTOSE linked via their anomeric carbons. It is obtained commercially from SUGARCANE, sugar beet (BETA VULGARIS), and other plants and used extensively as a food and a sweetener. f 0 12 0 0 0 0 5 NA 11 8 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1 OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O 8 2 CZMRCDWAGMRECN-UGDNZRGBSA-N OFP 4356 C18H36O2 284.484 4611 8.27 -6.63 57-11-4 37.3 1 stearic acid 10 " -INDIGO-08151712132D 20 19 0 0 0 0 0 0 0 0999 V2000 -1.4319 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1468 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8617 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7129 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5766 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2915 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0064 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8597 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7213 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5746 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4363 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7213 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2895 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0044 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7193 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4342 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 M END " f 0 17 1 0 0 1 16 NA 2 1 InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20) CCCCCCCCCCCCCCCCCC(O)=O 1 10 QIQXTHQIDYTFRH-UHFFFAOYSA-N 4357 C7H6O3 138.122 4612 1.03 -0.99 139-85-5 57.53 0 protocatechualdehyde 2 " -INDIGO-08151712132D 10 10 0 0 0 0 0 0 0 0999 V2000 1.0707 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 M END " found in wheat grains, wheat seedlings, & other plants; RN given refers to parent cpd; see also rancinamycins; structure f 6 0 1 0 0 1 1 NA 3 2 InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H OC1=C(O)C=C(C=O)C=C1 7 2 IBGBGRVKPALMCQ-UHFFFAOYSA-N 4363 C18H30O2 278.436 4618 6.82 -6.02 463-40-1 37.3 1 linolenic acid " -INDIGO-08151712132D 20 19 0 0 0 0 0 0 0 0999 V2000 -1.5978 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8829 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3127 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1680 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0276 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6576 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7425 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3745 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4575 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0894 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1724 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9150 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8873 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6299 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6022 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8873 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3448 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1703 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8852 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6001 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 M END " A fatty acid that is found in plants and involved in the formation of prostaglandins. f 0 11 7 0 0 1 13 NA 2 1 InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9- CC\C=C/C\C=C/C\C=C/CCCCCCCC(O)=O 4 DTOSIQBPPRVQHS-PDBXOOCHSA-N 4358 C20H22O8 390.388 4613 0.89 -2.71 27208-80-6 139.84 1 polydatin 3 " -INDIGO-08151712132D 28 30 0 0 0 0 0 0 0 0999 V2000 -1.7871 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.3870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0707 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -1.9734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3562 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -3.6234 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2140 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -2.3870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3582 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -3.2119 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6449 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 -4.8619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6449 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6449 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 1 1 6 0 0 0 2 4 1 0 0 0 0 5 2 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 8 4 1 0 0 0 0 5 9 1 1 0 0 0 10 5 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 6 0 0 0 14 8 1 0 0 0 0 14 10 1 0 0 0 0 10 15 1 6 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 1 0 0 0 16 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 M END " from Polygonum cuspidatum f 12 6 2 0 0 0 5 NA 8 6 InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1 OC[C@H]1O[C@@H](OC2=CC(\C=C\C3=CC=C(O)C=C3)=CC(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O 17 3 HSTZMXCBWJGKHG-CUYWLFDKSA-N 4359 C2H16O11(C2H4O)n 4614 9002-92-0 polidocanol 7 An alkyl polyglycol ether of LAURYL ALCOHOL, chemically defined as an alcohol ethoxylate having an average alkyl chain of 12–14 carbon atoms, and an ethylene oxide chain of 9 ethylene oxide units. It is used as a detergent, and medically as a local anesthetic, and as a sclerosing agent for the treatment of ESOPHAGEAL AND GASTRIC VARICES and VARICOSE VEINS. f NA 2 4433 C23H15N3O 349.393 4684 3.87 -4.8 380917-97-5 56.99 0 perampanel 7 -ampanel " -INDIGO-08151712132D 27 30 0 0 0 0 0 0 0 0999 V2000 0.0553 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3736 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0881 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3736 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1986 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0881 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8046 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0881 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1986 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9131 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 -4.8620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0881 -4.2138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8046 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9131 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 -6.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 9 2 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 15 22 3 0 0 0 0 16 23 2 0 0 0 0 17 23 1 0 0 0 0 18 24 2 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 21 26 2 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 M END " a non-competitive AMPA glutamate receptor antagonist indicated as adjunctive therapy for the treatment of seizures f 17 0 5 1 0 1 3 NA 4 0 InChI=1S/C23H15N3O/c24-15-17-8-4-5-11-20(17)21-14-18(22-12-6-7-13-25-22)16-26(23(21)27)19-9-2-1-3-10-19/h1-14,16H O=C1N(C=C(C=C1C1=C(C=CC=C1)C#N)C1=CC=CC=N1)C1=CC=CC=C1 26 1 PRMWGUBFXWROHD-UHFFFAOYSA-N ONP 4360 C8H15NO6 221.209 4615 -1.77 0.06 7512-17-6 119.25 0 N-Acetylglucosamine 4 " -INDIGO-08151712132D 15 15 0 0 1 0 0 0 0 0999 V2000 0.7219 1.1103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1344 0.3959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7219 -0.3186 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1344 -1.0331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7219 -1.7476 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1344 -2.4620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1031 -1.7476 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5156 -2.4620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5156 -1.0331 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3406 -1.0331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1031 -0.3186 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5156 0.3959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3406 -2.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7531 -3.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7531 -1.7476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 1 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 1 0 0 0 5 7 1 0 0 0 0 7 8 1 6 0 0 0 7 9 1 0 0 0 0 9 10 1 1 0 0 0 9 11 1 0 0 0 0 11 12 1 6 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M END " The N-acetyl derivative of glucosamine. f 0 7 1 0 0 1 2 NA 7 5 InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1 CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O 6 4 OVRNDRQMDRJTHS-FMDGEEDCSA-N 4361 C21H26NO4 356.441 4616 -2.64 -4.73 83387-25-1 66.76 0 methylnaltrexone 3 " -INDIGO-08151712132D 28 33 0 0 0 0 0 0 0 0999 V2000 0.7866 -3.6503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3749 -2.9354 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0389 -3.6442 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0389 -2.2287 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2004 -2.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8644 -3.6442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3749 -4.3509 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4486 -2.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8644 -2.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3728 -1.5117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6121 -3.6442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2762 -4.3509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2762 -2.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4773 -4.9204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2004 -4.3509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4527 -1.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9669 -2.0853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6555 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1017 -4.3509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1017 -2.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5998 -5.0740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6818 -1.6736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5155 -5.0658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5155 -3.6442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5134 -1.6736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0976 -0.9607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3749 -5.1764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7374 -2.5114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 6 0 0 0 7 3 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 28 1 6 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 2 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 27 1 1 0 0 0 8 16 1 0 0 0 0 9 13 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 12 19 2 0 0 0 0 13 20 1 0 0 0 0 15 21 2 0 0 0 0 17 22 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 20 24 2 0 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 25 26 1 0 0 0 0 M CHG 1 10 1 M END " a selective antagonist of opioid binding at the mu-opioid receptor with restricted ability to cross the blood-brain barrier, function as a peripherally-acting mu‑opioid receptor antagonist in tissues such as the gastrointestinal tract, thereby decreasing the constipating effects of opioids without impacting opioid-mediated analgesic effects on the central nervous system f 6 14 1 0 0 1 2 NA 5 2 InChI=1S/C21H25NO4/c1-22(11-12-2-3-12)9-8-20-17-13-4-5-14(23)18(17)26-19(20)15(24)6-7-21(20,25)16(22)10-13/h4-5,12,16,19,25H,2-3,6-11H2,1H3/p+1/t16-,19+,20+,21-,22?/m1/s1 C[N+]1(CC2CC2)CC[C@]23[C@H]4OC5=C(O)C=CC(C[C@@H]1[C@]2(O)CCC4=O)=C35 26 1 JVLBPIPGETUEET-GAAHOAFPSA-O OFP 4364 C15H26O 222.372 4619 4.66 -3.48 23089-26-1 20.23 0 levomenol 1 " -INDIGO-08151712132D 17 17 0 0 0 0 0 0 0 0999 V2000 -0.3562 -1.5620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3583 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.9735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0727 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.3870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 6 0 0 0 1 4 1 1 0 0 0 5 1 1 6 0 0 0 2 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 17 1 1 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 M END " drug combination containing chamomile and bisabolol; used to treat dermatitis f 0 11 4 0 0 0 4 NA 1 1 InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/m1/s1 CC(C)=CCC[C@](C)(O)[C@H]1CCC(C)=CC1 6 1 RGZSQWQPBWRIAQ-CABCVRRESA-N 4365 C31H38O7 522.638 4620 6.57 -6.16 218916-52-0 95.97 2 diacetyl benzoyl lathyrol 2 " -INDIGO-08151712132D 39 42 0 0 0 0 0 0 0 0999 V2000 -1.2590 -6.5202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9735 -6.9317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0461 -5.7239 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6879 -6.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9735 -7.7567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0461 -4.8907 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4730 -5.7239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3337 -6.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7585 -4.4751 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3337 -4.4751 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4730 -4.8907 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3337 -6.9644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3787 -5.7239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7585 -3.6501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3337 -3.6501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3787 -4.8907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1874 -4.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3787 -5.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0911 -6.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5180 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0481 -3.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0921 -3.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6756 -4.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8056 -5.7239 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2325 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5180 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7687 -2.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0481 -2.4136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5088 -4.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8056 -4.8907 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5180 -5.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8056 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2325 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2325 -4.8948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5180 -4.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8036 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2345 -1.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5180 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0461 -4.0657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 1 1 6 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 9 6 1 0 0 0 0 6 10 1 0 0 0 0 6 39 1 1 0 0 0 11 7 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 11 9 1 0 0 0 0 9 14 1 6 0 0 0 10 15 1 1 0 0 0 10 16 1 0 0 0 0 11 17 1 6 0 0 0 13 18 1 0 0 0 0 13 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 24 19 1 6 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 21 28 2 0 0 0 0 23 29 1 0 0 0 0 30 24 1 0 0 0 0 24 31 1 0 0 0 0 26 32 2 0 0 0 0 26 33 1 0 0 0 0 30 29 1 6 0 0 0 30 31 1 0 0 0 0 31 34 1 0 0 0 0 31 35 1 0 0 0 0 32 36 1 0 0 0 0 33 37 2 0 0 0 0 36 38 2 0 0 0 0 37 38 1 0 0 0 0 M END " f 6 17 8 0 0 4 7 NA 7 0 InChI=1S/C31H38O7/c1-17-13-14-23-24(30(23,6)7)15-18(2)28(34)31(38-21(5)33)16-19(3)27(25(31)26(17)36-20(4)32)37-29(35)22-11-9-8-10-12-22/h8-12,15,19,23-27H,1,13-14,16H2,2-7H3/b18-15+/t19-,23-,24+,25-,26-,27-,31+/m0/s1 C[C@H]1C[C@@]2(OC(C)=O)[C@H]([C@H]1OC(=O)C1=CC=CC=C1)[C@@H](OC(C)=O)C(=C)CC[C@H]1[C@@H](\C=C(C)\C2=O)C1(C)C 27 2 JPYYWXPAHJBKJX-VWSFRBHVSA-N 4366 C20H25N7O6 459.463 4621 -0.74 -3.14 31690-09-2 198.48 2 levomefolic acid 25 " -INDIGO-08151712132D 33 35 0 0 0 0 0 0 0 0999 V2000 -3.2162 -2.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2162 -3.2060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9282 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5042 -3.6213 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9282 -4.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6402 -3.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7902 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5042 -4.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2162 -4.8673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6402 -4.8673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6402 -2.3815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3522 -3.6213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0762 -3.6213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3522 -4.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3621 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0662 -4.8653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3621 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3539 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3539 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7820 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4961 -2.3856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7820 -1.1478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2101 -1.9723 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9241 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2101 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6382 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9241 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4961 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3522 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0662 -1.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3522 -3.2101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 1 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 10 14 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 25 23 1 6 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 2 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 M END " an ingredient in Contraceptives, Oral, Combined f 6 7 7 0 0 5 9 NA 13 7 InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/t12-,13-/m0/s1 CN1[C@@H](CNC2=CC=C(C=C2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNC2=C1C(=O)N=C(N)N2 21 23 ZNOVTXRBGFNYRX-STQMWFEESA-N OFP 4398 C34H67O10P 666.874 4650 11.06 -6.38 61361-72-6 148.82 2 dimyristoylphosphatidylglycerol 1 " -INDIGO-08151712132D 45 44 0 0 0 0 0 0 0 0999 V2000 0.3564 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -2.9682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0714 -1.5630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -3.3820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7863 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -2.9682 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.5012 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7863 -2.8003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7904 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7904 -3.3820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6617 -2.2533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4872 -2.2533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5053 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7904 -0.7375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5053 -2.9682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9310 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2202 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2202 -3.3820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6459 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9351 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9351 -2.9682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2202 -4.2075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3608 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6500 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6500 -3.3820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0757 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3649 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7907 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0798 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5056 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7948 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2205 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5097 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9354 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2246 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6503 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9395 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3652 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6545 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0822 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3694 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0843 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 39 41 1 0 0 0 0 40 42 1 0 0 0 0 41 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 M END " f 0 32 2 0 0 2 36 NA 10 3 InChI=1S/C34H67O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-33(37)41-29-32(30-43-45(39,40)42-28-31(36)27-35)44-34(38)26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,35-36H,3-30H2,1-2H3,(H,39,40) CCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCCCCCCCC 7 1 BPHQZTVXXXJVHI-UHFFFAOYSA-N 4367 C59H79N15O21S6 1526.73 4622 -2.58 -3.34 851199-59-2 573.91 3 linaclotide 3 -tide " -INDIGO-08151712132D 102107 0 0 0 0 0 0 0 0999 V2000 10.3320 -0.0959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8064 0.5791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9315 0.7819 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1290 0.1638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0871 -1.2768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.4507 -0.4208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.3063 1.6884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.6762 2.8632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.2031 0.8736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.2001 -0.7270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9275 0.9798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.1920 2.7530 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.2979 3.5174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.3460 1.4775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.3031 0.7467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.7348 -0.9010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5421 1.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6422 1.6347 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.8526 2.1474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4590 1.3274 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9016 2.0854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2408 1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5831 2.3546 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.9812 1.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0505 1.6086 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5314 1.4406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2517 -1.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 -1.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1713 -0.8733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5585 -1.4255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7303 -2.2324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7737 -1.1709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5689 -0.5756 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9053 -1.8334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6685 -0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1256 -1.6834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5972 -2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8818 -3.0914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3534 -3.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5405 -3.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0121 -4.2179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2560 -2.8099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7843 -2.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8411 -0.9090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.9084 -1.4867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4855 0.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5050 -0.7255 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14.6468 -0.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1983 -0.0145 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.3096 0.8372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6858 3.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4552 1.4496 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.0811 2.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9097 2.5245 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5183 3.8547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6283 1.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9648 2.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7103 2.3767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6809 1.6204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.3890 2.8457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2861 2.2610 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.9401 1.0344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0663 -0.7358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4987 0.1034 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.3225 0.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5362 0.9433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8443 1.3927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4923 -1.4423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7998 0.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0521 0.5944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5264 -0.0415 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.0016 0.6509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5301 2.2421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2568 2.8997 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.1022 2.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6875 1.8904 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.9446 1.5288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4683 3.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2960 4.0864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6237 3.5580 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.4174 4.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1124 4.2055 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.4888 4.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4825 2.3225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0347 3.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2933 2.4751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5893 0.3330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2220 -0.0736 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 16.9989 0.2992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8741 0.7443 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.5907 -0.4920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0196 -0.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7320 0.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4472 0.3377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1610 0.7514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8761 0.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8775 -0.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5926 -0.8962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1637 -0.8986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4485 -0.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0182 0.3354 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.3058 -0.9033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 17 3 1 0 0 0 0 22 4 1 0 0 0 0 27 5 1 0 0 0 0 35 6 1 0 0 0 0 46 7 1 0 0 0 0 51 8 1 0 0 0 0 56 9 1 0 0 0 0 63 10 1 0 0 0 0 69 11 1 0 0 0 0 73 12 1 0 0 0 0 78 13 1 0 0 0 0 84 14 1 0 0 0 0 87 15 1 0 0 0 0 92 16 1 0 0 0 0 18 52 1 0 0 0 0 23 74 1 0 0 0 0 47 88 1 0 0 0 0 20 2 1 6 0 0 0 20 19 1 0 0 0 0 19 18 1 0 0 0 0 20 17 1 0 0 0 0 17 21 2 0 0 0 0 25 3 1 1 0 0 0 25 24 1 0 0 0 0 24 23 1 0 0 0 0 25 22 1 0 0 0 0 22 26 2 0 0 0 0 33 4 1 6 0 0 0 33 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 33 27 1 0 0 0 0 27 34 2 0 0 0 0 44 5 1 6 0 0 0 44 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 2 0 0 0 0 37 43 1 0 0 0 0 44 35 1 0 0 0 0 35 45 2 0 0 0 0 49 6 1 6 0 0 0 49 48 1 0 0 0 0 48 47 1 0 0 0 0 49 46 1 0 0 0 0 46 50 2 0 0 0 0 54 7 1 1 0 0 0 54 53 1 0 0 0 0 53 52 1 0 0 0 0 54 51 1 0 0 0 0 51 55 2 0 0 0 0 61 8 1 1 0 0 0 61 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 58 60 2 0 0 0 0 61 56 1 0 0 0 0 56 62 2 0 0 0 0 68 63 2 0 0 0 0 64 63 1 1 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 9 1 0 0 0 0 64 9 1 0 0 0 0 70 71 1 0 0 0 0 71 10 1 6 0 0 0 71 69 1 0 0 0 0 69 72 2 0 0 0 0 76 11 1 1 0 0 0 76 75 1 0 0 0 0 75 74 1 0 0 0 0 76 73 1 0 0 0 0 73 77 2 0 0 0 0 81 82 1 0 0 0 0 82 79 1 6 0 0 0 82 80 1 0 0 0 0 80 12 1 1 0 0 0 80 78 1 0 0 0 0 78 83 2 0 0 0 0 13 85 1 0 0 0 0 85 84 1 0 0 0 0 84 86 2 0 0 0 0 90 14 1 6 0 0 0 90 89 1 0 0 0 0 89 88 1 0 0 0 0 90 87 1 0 0 0 0 87 91 2 0 0 0 0 101 15 1 1 0 0 0 101 93 1 0 0 0 0 93 94 1 0 0 0 0 94 95 2 0 0 0 0 95 96 1 0 0 0 0 96 97 2 0 0 0 0 97 98 1 0 0 0 0 97 99 1 0 0 0 0 99100 2 0 0 0 0 94100 1 0 0 0 0 101 92 1 0 0 0 0 92102 2 0 0 0 0 M END " Linaclotide is a guanylate cyclase-C (GC-C) agonist. Both linaclotide and its active metabolite bind to GC-C and act locally on the luminal surface of the intestinal epithelium. Activation of GC-C results in an increase in both intracellular and extracellular concentrations of cyclic guanosine monophosphate (cGMP). Elevation in intracellular cGMP stimulates secretion of chloride and bicarbonate into the intestinal lumen, mainly through activation of the cystic fibrosis transmembrane conductance regulator (CFTR) ion channel, resulting in increased intestinal fluid and accelerated transit. In animal models, linaclotide has been shown to both accelerate GI transit and reduce intestinal pain. The linaclotide-induced reduction in visceral pain in animals is thought to be mediated by increased extracellular cGMP, which was shown to decrease the activity of pain-sensing nerves. f 12 31 16 0 0 16 13 NA 36 19 InChI=1S/C59H79N15O21S6/c1-26-47(82)69-41-25-101-99-22-38-52(87)65-33(13-14-45(80)81)49(84)66-34(16-28-5-9-30(76)10-6-28)50(85)71-40(54(89)72-39(23-97-96-20-32(60)48(83)70-38)53(88)67-35(18-43(61)78)58(93)74-15-3-4-42(74)56(91)63-26)24-100-98-21-37(64-44(79)19-62-57(92)46(27(2)75)73-55(41)90)51(86)68-36(59(94)95)17-29-7-11-31(77)12-8-29/h5-12,26-27,32-42,46,75-77H,3-4,13-25,60H2,1-2H3,(H2,61,78)(H,62,92)(H,63,91)(H,64,79)(H,65,87)(H,66,84)(H,67,88)(H,68,86)(H,69,82)(H,70,83)(H,71,85)(H,72,89)(H,73,90)(H,80,81)(H,94,95)/t26-,27+,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,46-/m0/s1 C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CSSC[C@H](NC(=O)CNC1=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCC(O)=O)NC3=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2 74 1 KXGCNMMJRFDFNR-WDRJZQOASA-N 4368 C83H132N2O20 1477.963 4623 168316-95-8 111.22 spinosad 2 combination of spinosyns A and D; isolated from Saccharopolyspora spinosa f NA 2 4370 C8H8O2 136.15 4624 1.41 -1.58 103-82-2 37.3 0 phenylacetic acid 9 " -INDIGO-08151712132D 10 10 0 0 0 0 0 0 0 0999 V2000 0.3563 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0710 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7857 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0710 -1.9741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -2.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 M END " f 6 1 1 0 0 1 2 NA 2 1 InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10) OC(=O)CC1=CC=CC=C1 7 9 WLJVXDMOQOGPHL-UHFFFAOYSA-N OFP 4374 C21H16F4N4O2S 464.44 4628 3.35 -5.53 915087-33-1 76.44 0 enzalutamide 1 -lutamide " -INDIGO-08151712132D 32 34 0 0 0 0 0 0 0 0999 V2000 -0.1556 -4.3134 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9499 -4.5406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2160 -5.3124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6029 -4.0370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0492 -5.3124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5016 -5.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2867 -4.5406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6029 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7637 -5.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0492 -6.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5016 -6.5509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2129 -5.3124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0707 -4.2867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8905 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3194 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2129 -6.9624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9274 -5.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8905 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3194 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2129 -7.7874 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9274 -6.5509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1761 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6029 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6418 -6.9624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5384 -1.9735 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2375 -0.8455 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5875 -0.8455 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6029 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3563 -6.5509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6418 -7.7874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0707 -6.9624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6029 0.0880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 23 2 0 0 0 0 19 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 24 30 2 0 0 0 0 29 31 1 0 0 0 0 28 32 3 0 0 0 0 M END " Enzalutamide is an androgen receptor inhibitor that acts on different steps in the androgen receptor signaling pathway. Enzalutamide has been shown to competitively inhibit androgen binding to androgen receptors and inhibit androgen receptor nuclear translocation and interaction with DNA. A major metabolite, N‑desmethyl enzalutamide, exhibited similar in vitro activity to enzalutamide. Enzalutamide decreased proliferation and induced cell death of prostate cancer cells in vitro, and decreased tumor volume in a mouse prostate cancer xenograft model. f 12 5 3 1 4 3 4 NA 6 1 InChI=1S/C21H16F4N4O2S/c1-20(2)18(31)28(12-5-4-11(10-26)15(8-12)21(23,24)25)19(32)29(20)13-6-7-14(16(22)9-13)17(30)27-3/h4-9H,1-3H3,(H,27,30) CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC(=C(C=C1)C#N)C(F)(F)F 22 1 WXCXUHSOUPDCQV-UHFFFAOYSA-N OFP 4375 AuCl4Na 361.76 4629 15189-51-2 sodium tetrachloroaurate f NA 4376 Na4O7P2 265.9 4630 7722-88-5 135.61 sodium pyrophosphate 3 f NA 3 4377 C5FeN6Na2O 261.921 4631 14402-89-2 nitroprusside 19 Sodium nitroprusside interacts with oxyhemoglobin to produce methemoglobin, cyanide, and nitric oxide (NO). NO then reacts with guanylate cyclase in vascular smooth muscle to produce cGMP that reduces intracellular calcium concentrations resulting in relaxation of vascular smooth muscle and consequent dilatation of peripheral arteries and veins. f NA 17 4378 C6H18OSi2(C9H14O2Si2)n 4632 195868-36-1 phenyl trimethicone 2 f NA 2 4379 C39H43N3O11S 761.84 4633 2.75999999046326 -3.37 114899-77-3 168.72 2 trabectedin 1 " -INDIGO-08151712132D 60 68 0 0 0 0 0 0 0 0999 V2000 28.1596 -12.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1596 -13.4016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8740 -13.8141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5885 -13.4016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5885 -12.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8740 -12.1641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3030 -13.8141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0174 -13.4016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0174 -12.5766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.3030 -12.1641 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 31.0155 -11.7528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0155 -10.9301 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 30.3030 -10.5187 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 31.0174 -10.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0174 -9.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3030 -8.8687 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.5885 -9.2812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.5885 -10.1062 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 31.7319 -10.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4464 -10.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4464 -9.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7319 -8.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3030 -11.3437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.5885 -10.9312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 31.0174 -8.4562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 33.0595 -8.7292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7239 -7.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9034 -8.0617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1609 -10.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7319 -11.3437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4464 -11.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4464 -12.5812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1609 -11.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4451 -13.8141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.4451 -12.1641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.7306 -12.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8740 -8.8687 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 28.8740 -8.0437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.1596 -8.4562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.5885 -8.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9772 -11.5454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5990 -9.7923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.3454 -11.9041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.3783 -12.1298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3783 -12.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0928 -13.3673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8073 -12.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8073 -12.1298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0928 -11.7173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6638 -13.3673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0928 -14.1923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.0928 -11.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5217 -13.3673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.8073 -14.6048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3345 -11.2488 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 27.8607 -11.8782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.5275 -10.1891 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 26.5268 -10.9749 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9786 -11.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9369 -9.6474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 1 2 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 10 11 1 1 0 0 0 11 12 1 0 0 0 0 13 12 1 1 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 13 1 0 0 0 0 14 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 15 1 0 0 0 0 13 23 1 6 0 0 0 18 24 1 6 0 0 0 16 25 1 6 0 0 0 21 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 22 1 0 0 0 0 20 29 1 0 0 0 0 19 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 2 34 1 0 0 0 0 1 35 1 0 0 0 0 35 36 1 0 0 0 0 17 37 1 0 0 0 0 37 38 1 6 0 0 0 37 39 1 1 0 0 0 16 40 1 1 0 0 0 10 41 1 6 0 0 0 40 42 1 0 0 0 0 41 43 2 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 44 1 0 0 0 0 45 50 1 0 0 0 0 46 51 1 0 0 0 0 49 52 1 0 0 0 0 47 53 1 0 0 0 0 51 54 1 0 0 0 0 18 55 1 0 0 0 0 55 56 1 6 0 0 0 55 48 1 1 0 0 0 42 41 1 0 0 0 0 37 57 1 0 0 0 0 58 59 1 0 0 0 0 57 52 1 1 0 0 0 57 60 1 6 0 0 0 57 58 1 0 0 0 0 58 55 1 0 0 0 0 M END " A complex structure that includes isoquinolines joined by a cyclic ester; it is a DNA-binding agent and guanine N2 alkylator derived from the marine tunicate, Ecteinascidia turbinata. Trabectedin is used for the treatment of advanced soft-tissue SARCOMA, after failure of ANTHRACYCLINES or IFOSFAMIDE drug therapy. f 18 19 2 0 0 2 4 NA 14 4 InChI=1S/C39H43N3O11S/c1-16-9-20-10-22-37(46)42-23-13-50-38(47)39(21-12-25(48-5)24(44)11-19(21)7-8-40-39)14-54-36(30(42)29(41(22)4)26(20)31(45)32(16)49-6)28-27(23)35-34(51-15-52-35)17(2)33(28)53-18(3)43/h9,11-12,22-23,29-30,36-37,40,44-46H,7-8,10,13-15H2,1-6H3/t22-,23-,29+,30+,36+,37-,39+/m0/s1 COC1=CC2=C(CCN[C@]22CS[C@H]3[C@H]4[C@@H]5N(C)[C@@H](CC6=C5C(O)=C(OC)C(C)=C6)[C@H](O)N4[C@@H](COC2=O)C2=C3C(OC(C)=O)=C(C)C3=C2OCO3)C=C1O 47 1 PKVRCIRHQMSYJX-AIFWHQITSA-N OFP 4380 C12H9F3N2O2 270.211 4634 2.33 -4.34 163451-81-8 73.12 0 teriflunomide 8 " -INDIGO-08151712132D 19 19 0 0 0 0 0 0 0 0999 V2000 2.4995 -1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -1.8629 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9131 -0.7370 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0881 -0.7370 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -3.1014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -3.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.8629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -3.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -3.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.8629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7577 -4.6925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 3 0 0 0 0 M END " Teriflunomide, an immunomodulatory agent with anti-inflammatory properties, inhibits dihydroorotate dehydrogenase, a mitochondrial enzyme involved in de novo pyrimidine synthesis. The exact mechanism by which teriflunomide exerts its therapeutic effect in multiple sclerosis is unknown but may involve a reduction in the number of activated lymphocytes in CNS. f 6 2 3 1 3 1 3 NA 4 2 InChI=1S/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,18H,1H3,(H,17,19)/b10-7- C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F 10 4 UTNUDOFZCWSZMS-YFHOEESVSA-N OFP 4387 C10H15N 149.237 4641 1.89 -2.21 33817-09-3 12.03 0 levmetamfetamine 5 -orex " -INDIGO-08151712132D 11 11 0 0 0 0 0 0 0 0999 V2000 0.3564 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -1.1492 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3585 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 1 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 M END " sympathomimetic vasoconstrictor used as nasal decongestant f 6 4 0 0 0 0 3 NA 1 1 InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m1/s1 CN[C@H](C)CC1=CC=CC=C1 6 5 MYWUZJCMWCOHBA-SECBINFHSA-N 4381 C5H14NO 103.173 4635 -4.36 -1.59 94793-58-5 20.23 0 Choline C-11 6 " -INDIGO-08151712132D 7 6 0 0 0 0 0 0 0 0999 V2000 2.8875 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 M CHG 1 2 1 M ISO 1 1 11 M END " f 0 5 0 0 0 0 2 NA 2 1 InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1/i1-1 C[N+](C)([11CH3])CCO 0 6 OEYIOHPDSNJKLS-BJUDXGSMSA-N OFP 4383 C20H2Cl4I4Na2O5 1017.63 4637 632-69-9 89.49 rose bengal 1 A bright bluish pink compound that has been used as a dye, biological stain, and diagnostic aid. f NA 1 4396 C10H12O2 164.204 4648 2.4 -2.06 97-53-0 29.46 0 eugenol 9 " -INDIGO-08151712132D 12 12 0 0 0 0 0 0 0 0999 V2000 -1.7883 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -2.3885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7883 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 M END " A cinnamate derivative of the shikamate pathway found in CLOVE OIL and other PLANTS. f 6 2 2 0 0 0 3 NA 2 1 InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3 COC1=CC(CC=C)=CC=C1O 7 9 RRAFCDWBNXTKKO-UHFFFAOYSA-N 4397 C10H8N2O2S2 252.31 4649 -1.57 -3.69 3696-28-4 50.92 0 dipyrithione 1 " -INDIGO-08151712132D 16 17 0 0 0 0 0 0 0 0999 V2000 -0.3560 -2.3856 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -1.9723 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -1.1478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7841 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 -3.2101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7841 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7841 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -3.6213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7841 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 10 15 1 0 0 0 0 11 15 2 0 0 0 0 13 16 1 0 0 0 0 14 16 2 0 0 0 0 M CHG 4 5 1 7 1 9 -1 12 -1 M END " f 10 0 0 0 0 0 3 NA 4 0 InChI=1S/C10H8N2O2S2/c13-11-7-3-1-5-9(11)15-16-10-6-2-4-8-12(10)14/h1-8H [O-][N+]1=CC=CC=C1SSC1=CC=CC=[N+]1[O-] 12 1 ZHDBTKPXEJDTTQ-UHFFFAOYSA-N 4388 C12H24O2 200.322 4642 5.1 -4.3 143-07-7 37.3 1 dodecanoic acid 1 " -INDIGO-08151712132D 14 13 0 0 0 0 0 0 0 0999 V2000 -1.4319 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1468 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8617 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7129 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5766 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2915 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5766 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5746 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2895 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M END " f 0 11 1 0 0 1 10 NA 2 1 InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) CCCCCCCCCCCC(O)=O 1 1 POULHZVOKOAJMA-UHFFFAOYSA-N 4385 C30H26N2O13 622.539 4639 -1.66999995708466 -4.18 1461-15-0 231.67 3 oftasceine " -INDIGO-08151712132D 45 49 0 0 0 0 0 0 0 0999 V2000 1.2946 -6.5426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7117 -5.9597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7117 -5.1294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7117 -5.9597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7117 -5.1294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4235 -6.3749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7117 -3.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7117 -3.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4235 -4.7142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1352 -5.9597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7117 -2.6383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4235 -3.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7117 -2.6383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4235 -3.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1352 -5.1294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.2211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4235 -2.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -3.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4235 -2.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1352 -3.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -2.6383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8510 -3.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1352 -2.6383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8490 -3.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8510 -2.2252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5648 -3.4686 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8490 -2.2252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5627 -3.4686 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2786 -3.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5648 -1.9716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2765 -3.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5627 -1.9716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9923 -3.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2786 -1.5605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9923 -3.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2765 -1.5605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7061 -3.8797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9923 -2.6444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9923 -1.9716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2786 -0.7363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7061 -3.8797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9923 -2.6444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9923 -1.9716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2765 -0.7363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 14 17 1 0 0 0 0 14 20 2 0 0 0 0 15 21 1 0 0 0 0 18 22 2 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 27 30 1 0 0 0 0 27 31 1 0 0 0 0 29 32 1 0 0 0 0 29 33 1 0 0 0 0 30 34 1 0 0 0 0 31 35 1 0 0 0 0 32 36 1 0 0 0 0 33 37 1 0 0 0 0 34 38 1 0 0 0 0 34 39 2 0 0 0 0 35 40 1 0 0 0 0 35 41 2 0 0 0 0 36 42 1 0 0 0 0 36 43 2 0 0 0 0 37 44 1 0 0 0 0 37 45 2 0 0 0 0 M END " f 18 7 5 0 0 5 12 NA 15 6 InChI=1S/C30H26N2O13/c33-21-7-23-19(5-15(21)9-31(11-25(35)36)12-26(37)38)30(18-4-2-1-3-17(18)29(43)45-30)20-6-16(22(34)8-24(20)44-23)10-32(13-27(39)40)14-28(41)42/h1-8,33-34H,9-14H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42) OC(=O)CN(CC(O)=O)CC1=CC2=C(OC3=CC(O)=C(CN(CC(O)=O)CC(O)=O)C=C3C22OC(=O)C3=C2C=CC=C3)C=C1O 31 DEGAKNSWVGKMLS-UHFFFAOYSA-N 4386 C14H32O3Si 276.492 4640 4.73 -5.53 2943-75-1 27.69 0 octyltriethoxysilane 1 " -INDIGO-08151712132D 18 17 0 0 0 0 0 0 0 0999 V2000 -1.7861 -2.3855 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -2.7988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -2.7988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -1.5610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -1.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2141 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -1.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -1.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -2.7988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9281 -2.7988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2141 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -2.7988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2141 -2.7988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9281 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 M END " f 0 14 0 0 0 0 13 NA 3 0 InChI=1S/C14H32O3Si/c1-5-9-10-11-12-13-14-18(15-6-2,16-7-3)17-8-4/h5-14H2,1-4H3 CCCCCCCC[Si](OCC)(OCC)OCC 0 1 MSRJTTSHWYDFIU-UHFFFAOYSA-N 4391 C64H91CoN13O16P 1388.414 4644 22465-48-1 515.01 hydroxocobalamin acetate 3 f NA 3 4392 C2H4O3 76.051 4645 -1.04 0.9 79-14-1 57.53 0 glycolic acid 5 " -INDIGO-08151712132D 5 4 0 0 0 0 0 0 0 0999 V2000 -0.3585 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0714 -1.5630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 M END " f 0 1 1 0 0 1 1 NA 3 2 InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5) OCC(O)=O 1 5 AEMRFAOFKBGASW-UHFFFAOYSA-N 4393 C23H28GdN3O11 679.74 4646 135326-22-6 gadoxetate 1 gado- f NA 1 4395 C24H31FO5 418.505 4647 2.65 -4.82 3801-06-7 80.67 0 fluorometholone acetate 2 " -INDIGO-08151712132D 32 35 0 0 0 0 0 0 0 0999 V2000 -0.7147 -4.0484 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7147 -3.2231 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0020 -3.6388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4273 -3.6388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7147 -2.3897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7106 -3.2231 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0020 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4273 -2.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4273 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4293 -1.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -2.3897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1358 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7147 -4.8859 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1419 -4.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8546 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -1.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -1.9740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1358 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7147 -5.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8546 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5692 -4.8818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5671 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -2.7993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -2.8136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -4.0484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 31 1 1 0 0 0 4 8 1 1 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 1 0 0 0 5 12 1 0 0 0 0 13 6 1 0 0 0 0 6 14 1 0 0 0 0 6 32 1 6 0 0 0 15 7 1 0 0 0 0 15 9 1 0 0 0 0 9 16 2 0 0 0 0 10 17 2 0 0 0 0 13 12 1 0 0 0 0 13 18 1 1 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 6 0 0 0 16 22 1 0 0 0 0 17 22 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 6 0 0 0 19 24 1 1 0 0 0 22 25 2 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 24 28 2 0 0 0 0 26 29 1 0 0 0 0 26 30 2 0 0 0 0 M END " f 0 17 7 0 1 3 3 NA 5 1 InChI=1S/C24H31FO5/c1-13-10-19-17-7-9-23(14(2)26,30-15(3)27)22(17,5)12-20(29)24(19,25)21(4)8-6-16(28)11-18(13)21/h6,8,11,13,17,19-20,29H,7,9-10,12H2,1-5H3/t13-,17-,19-,20-,21-,22-,23-,24-/m0/s1 C[C@H]1C[C@H]2[C@@H]3CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)C[C@H](O)[C@]2(F)[C@@]2(C)C=CC(=O)C=C12 24 2 YRFXGQHBPBMFHW-SBTZIJSASA-N OFP 4399 C36H72NO8P 677.945 4651 1.89 -7.26 18656-38-7 111.19 1 dimyristoylphosphatidylcholine 1 " -INDIGO-08151712132D 46 45 0 0 0 0 0 0 0 0999 V2000 0.3564 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0714 -1.5630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -3.1362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7863 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -3.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5012 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7863 -2.8003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -3.1362 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.7904 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7904 -3.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6617 -2.4213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4872 -2.4213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5053 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7904 -0.7375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9310 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5053 -3.1362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2202 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6459 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2202 -3.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9351 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3609 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9351 -3.1362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6500 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0758 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6500 -3.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9351 -2.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6500 -2.7245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3649 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7907 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0799 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5056 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7948 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2205 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5097 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9354 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2246 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6504 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9395 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3653 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6545 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0823 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3694 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0842 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 16 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 25 30 1 0 0 0 0 26 31 1 0 0 0 0 27 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 39 41 1 0 0 0 0 40 42 1 0 0 0 0 41 43 1 0 0 0 0 42 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 M CHG 2 15 -1 25 1 M END " A synthetic phospholipid used in liposomes and lipid bilayers for the study of biological membranes. f 0 34 2 0 0 2 36 NA 9 0 InChI=1S/C36H72NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37(3,4)5)45-36(39)29-27-25-23-21-19-17-15-13-11-9-7-2/h34H,6-33H2,1-5H3 CCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC 7 1 CITHEXJVPOWHKC-UHFFFAOYSA-N OFM 4400 C8H14N4O7 278.221 4652 -0.86 -0.98 78491-02-8 153.88 1 diazolidinylurea 1 " -INDIGO-08151712132D 19 19 0 0 0 0 0 0 0 0999 V2000 -0.0574 -3.6647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7723 -3.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0574 -4.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6576 -3.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4892 -3.6647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7723 -2.4274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7723 -4.9040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4892 -3.2529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4179 -2.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2041 -3.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2041 -3.6647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7555 -2.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3667 -2.2246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1021 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9190 -3.6647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9190 -3.2529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5503 -2.2533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1021 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8170 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 12 17 2 0 0 0 0 14 18 1 0 0 0 0 18 19 1 0 0 0 0 M END " f 0 5 3 0 0 3 5 NA 11 5 InChI=1S/C8H14N4O7/c13-1-9-7(18)10(2-14)5-6(17)12(4-16)8(19)11(5)3-15/h5,13-16H,1-4H2,(H,9,18) OCNC(=O)N(CO)C1N(CO)C(=O)N(CO)C1=O 10 1 SOROIESOUPGGFO-UHFFFAOYSA-N 4438 C14H13N5 251.293 4689 1.74 -3.38 17692-43-2 76.72 0 picodralazine -dralazine " -INDIGO-08151712132D 19 21 0 0 0 0 0 0 0 0999 V2000 -0.9429 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6573 -2.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6573 -3.2116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9429 -3.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2284 -3.2116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2284 -2.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9429 -4.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2284 -4.8617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4861 -4.4491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4861 -3.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6573 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3718 -4.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2005 -3.2116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0863 -3.2116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8007 -3.6241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8007 -4.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0863 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3718 -3.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9150 -3.6241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 7 1 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 14 18 2 0 0 0 0 17 12 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 M END " f 13 1 0 0 0 0 3 NA 5 2 InChI=1S/C14H13N5/c15-17-14-12-4-2-1-3-11(12)13(18-19-14)9-10-5-7-16-8-6-10/h1-8H,9,15H2,(H,17,19) NNC1=NN=C(CC2=CC=NC=C2)C2=CC=CC=C12 17 KCASCYQNVLPVDP-UHFFFAOYSA-N 6032 C53H92N16O13 1161.418 5623 -1.54 -3.73 1405-52-3 490.66 3 sulfomyxin " -INDIGO-07272214422D 82 83 0 0 1 0 0 0 0 0999 V2000 -7.4075 -7.7369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7538 -7.2336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9911 -7.5482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3373 -7.0449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5747 -7.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9209 -6.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0299 -6.0384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1582 -7.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5045 -6.6675 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6135 -5.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9597 -5.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1970 -5.6610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7418 -6.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6329 -7.7998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0881 -6.4788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3254 -6.7933 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2164 -7.6111 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2157 -8.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8702 -8.1143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3284 -6.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2194 -5.4723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0910 -6.6046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2000 -7.4223 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5463 -7.9256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6552 -8.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4179 -9.0579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9627 -7.7369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0716 -8.5547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6164 -7.2336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3791 -7.5482 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4173 -6.7240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2129 -6.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6664 -7.1949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5291 -7.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1215 -6.8869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7474 -8.2566 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5455 -8.4654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7639 -9.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1840 -9.8478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5620 -9.4697 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1419 -8.8828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9400 -9.0916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5199 -8.5047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7803 -10.2653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5785 -10.4740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1583 -9.8871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7968 -11.2696 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5950 -11.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8133 -12.2739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6114 -12.4827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2170 -11.8565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4188 -11.6477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2005 -10.8521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8390 -12.2346 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0573 -13.0302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4774 -13.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6957 -14.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7090 -13.9173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0408 -12.0259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8225 -11.2303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4023 -10.6434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0243 -11.0215 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4445 -11.6084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6628 -12.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4609 -12.6127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6793 -13.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0994 -13.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3013 -13.7864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0829 -12.9908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -10.2259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0079 -10.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4280 -10.6041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7895 -9.2216 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2097 -9.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4115 -9.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8317 -10.1866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9914 -9.0129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7731 -8.2173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3431 -8.9214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3272 -7.6698 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1254 -7.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6182 -6.8978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 9 8 1 1 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 16 15 1 6 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 1 0 0 0 16 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 23 22 1 6 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 23 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 30 29 1 6 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 6 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 40 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 47 48 1 6 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 47 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 52 54 1 0 0 0 0 54 55 1 6 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 54 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 60 62 1 0 0 0 0 62 63 1 6 0 0 0 63 64 1 0 0 0 0 64 65 4 0 0 0 0 65 66 4 0 0 0 0 66 67 4 0 0 0 0 67 68 4 0 0 0 0 68 69 4 0 0 0 0 64 69 4 0 0 0 0 62 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 73 74 1 1 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 73 77 1 0 0 0 0 77 78 1 0 0 0 0 30 78 1 0 0 0 0 78 79 2 0 0 0 0 36 80 1 1 0 0 0 80 81 1 0 0 0 0 80 82 1 6 0 0 0 M END " f 6 36 11 0 0 11 27 NA 29 18 InChI=1S/C53H92N16O13/c1-6-7-9-14-41(72)60-33(15-21-54)48(77)69-43(31(5)71)53(82)65-36(18-24-57)45(74)64-38-20-26-59-52(81)42(30(4)70)68-49(78)37(19-25-58)62-44(73)34(16-22-55)63-50(79)39(27-29(2)3)66-51(80)40(28-32-12-10-8-11-13-32)67-46(75)35(17-23-56)61-47(38)76/h8,10-13,29-31,33-40,42-43,70-71H,6-7,9,14-28,54-58H2,1-5H3,(H,59,81)(H,60,72)(H,61,76)(H,62,73)(H,63,79)(H,64,74)(H,65,82)(H,66,80)(H,67,75)(H,68,78)(H,69,77)/t30-,31-,33+,34+,35+,36+,37+,38+,39+,40+,42+,43+/m1/s1 CCCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O 40 IBXMIMUNGWUQJT-LBLHMCFUSA-N 4401 C15H16Cl2N2O8 423.2 4653 1.1 -3.58 982-57-0 158.75 0 chloramphenicol succinate 1 " -INDIGO-08151712132D 27 27 0 0 0 0 0 0 0 0999 V2000 -0.3585 -1.9747 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0734 -1.5630 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3585 -3.4742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -3.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -3.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -4.7115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7863 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7863 -3.8859 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -2.6487 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5012 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7863 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9330 -3.2140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9310 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9330 -4.0396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6479 -2.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6459 -1.5630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9310 -2.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 1 0 0 0 1 4 1 0 0 0 0 2 5 1 1 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 2 0 0 0 0 14 20 2 0 0 0 0 15 20 1 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 23 27 2 0 0 0 0 M CHG 2 22 1 25 -1 M END " inactive precursor (PRODRUGS) of chloramphenicol; used for parenteral administration of chloramphenicol; RN given refers to (R-(R*,R*))-isomer f 6 6 3 0 2 3 11 NA 10 3 InChI=1S/C15H16Cl2N2O8/c16-14(17)15(24)18-10(7-27-12(22)6-5-11(20)21)13(23)8-1-3-9(4-2-8)19(25)26/h1-4,10,13-14,23H,5-7H2,(H,18,24)(H,20,21)/t10-,13-/m1/s1 O[C@@H]([C@@H](COC(=O)CCC(O)=O)NC(=O)C(Cl)Cl)C1=CC=C(C=C1)[N+]([O-])=O 12 1 LIRCDOVJWUGTMW-ZWNOBZJWSA-N OFP 4412 C7H6O2 122.123 4664 1.88 -1.24 65-85-0 37.3 0 benzoic acid 3 " -INDIGO-08151712132D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.9134 -0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6279 -0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6279 -1.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9134 -2.0331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1989 -1.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1989 -0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9134 0.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1989 0.8545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6279 0.8545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 M END " A fungistatic compound that is widely used as a food preservative. It is conjugated to GLYCINE in the liver and excreted as hippuric acid. f 6 0 1 0 0 1 1 NA 2 1 InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9) OC(=O)C1=CC=CC=C1 7 3 WPYMKLBDIGXBTP-UHFFFAOYSA-N 4413 C27H33N2 385.574 4665 2.58 -6.15 633-03-4 6.25 0 brilliant green 2 " -INDIGO-08151712132D 29 31 0 0 0 0 0 0 0 0999 V2000 0.0000 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -4.8620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -4.8620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -6.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -6.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 2 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 M CHG 1 21 1 M END " f 12 8 7 0 0 1 7 NA 2 0 InChI=1S/C27H33N2/c1-5-28(6-2)25-18-14-23(15-19-25)27(22-12-10-9-11-13-22)24-16-20-26(21-17-24)29(7-3)8-4/h9-21H,5-8H2,1-4H3/q+1 CCN(CC)C1=CC=C(C=C1)C(C1=CC=CC=C1)=C1C=CC(C=C1)=[N+](CC)CC 20 2 HXCILVUBKWANLN-UHFFFAOYSA-N 4414 C15H17N3O6S 367.38 4666 0.27 -3.54 103725-47-9 141.67 0 betiatide 2 -tide " -INDIGO-08151712132D 25 25 0 0 0 0 0 0 0 0999 V2000 -3.5766 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8617 -1.9747 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5766 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2915 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1468 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0044 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2915 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4319 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7213 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0044 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 -1.5630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4319 -2.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7213 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5746 -1.5630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -2.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2895 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0044 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7193 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0044 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 M END " f 6 4 5 0 0 5 10 NA 9 4 InChI=1S/C15H17N3O6S/c19-11(16-6-12(20)18-8-14(22)23)7-17-13(21)9-25-15(24)10-4-2-1-3-5-10/h1-5H,6-9H2,(H,16,19)(H,17,21)(H,18,20)(H,22,23) OC(=O)CNC(=O)CNC(=O)CNC(=O)CSC(=O)C1=CC=CC=C1 14 2 VDPYMEBVIDZKMD-UHFFFAOYSA-N 4415 C22H30FO8P 472.446 4667 0.32 -2.21 151-73-5 141.36 0 betamethasone phosphate 18 " -INDIGO-08151712132D 34 37 0 0 0 0 0 0 0 0999 V2000 0.3543 -2.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -3.1044 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3543 -3.9378 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0669 -2.6887 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3583 -2.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -4.3535 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7795 -3.9378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -1.8635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -2.2771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7795 -3.1044 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0710 -3.1044 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0710 -3.9378 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3583 -5.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -1.4518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 -1.4518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4942 -2.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -2.6928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -4.7630 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7836 -4.3535 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0710 -5.6006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -1.8635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7836 -3.5283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7836 -5.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -3.9378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2109 -1.4518 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -5.6006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2109 -4.3535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7993 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9255 -1.8635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6245 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2109 -5.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9255 -5.5965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -3.5283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -4.7630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 34 1 6 0 0 0 4 8 1 1 0 0 0 4 9 1 6 0 0 0 4 10 1 0 0 0 0 11 5 1 0 0 0 0 12 6 1 0 0 0 0 6 13 1 0 0 0 0 6 33 1 1 0 0 0 10 7 1 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 10 16 1 1 0 0 0 12 11 1 0 0 0 0 11 17 1 1 0 0 0 12 18 1 6 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 19 22 1 1 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 20 23 1 0 0 0 0 21 25 1 0 0 0 0 23 26 2 0 0 0 0 24 27 2 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 25 30 1 0 0 0 0 26 31 1 0 0 0 0 27 31 1 0 0 0 0 31 32 2 0 0 0 0 M END " phosphate ester of betamethasone; RN given refers to the di-Na salt (11beta,16beta)-isomer; structure in Negwer,5th ed, 4975 f 0 16 6 0 1 2 4 NA 8 4 InChI=1S/C22H30FO8P/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30)/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1 C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(O)(O)=O 24 17 VQODGRNSFPNSQE-DVTGEIKXSA-N OFP 4416 C28H58O 410.771 4668 12 -7.52 557-61-9 20.23 1 1-Octacosanol 1 " -INDIGO-08151712132D 29 28 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5745 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5745 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2915 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2895 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0064 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0044 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7213 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7193 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4362 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4342 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1511 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1491 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8660 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8640 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5809 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5809 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2958 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2958 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0107 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0107 -1.1492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 M END " f 0 28 0 0 0 0 26 NA 1 1 InChI=1S/C28H58O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29/h29H,2-28H2,1H3 CCCCCCCCCCCCCCCCCCCCCCCCCCCCO 0 1 CNNRPFQICPFDPO-UHFFFAOYSA-N 4418 C25H31N3O 389.543 4670 4.38 -3.68 467-63-0 29.95 0 methylrosaniline " -INDIGO-08151712132D 29 31 0 0 0 0 0 0 0 0999 V2000 0.1187 -3.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1187 -2.5262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8332 -3.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5957 -3.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8373 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8332 -4.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5497 -3.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5957 -4.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3102 -3.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8373 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5517 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5497 -5.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2641 -3.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3102 -5.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0246 -3.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5517 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2662 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2641 -4.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0246 -4.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2662 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9786 -5.0012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7391 -5.0012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9807 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6931 -4.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9786 -5.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4536 -4.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7391 -5.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6951 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9807 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 2 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 23 29 1 0 0 0 0 M END " f 18 7 0 0 0 0 6 NA 4 1 InChI=1S/C25H31N3O/c1-26(2)22-13-7-19(8-14-22)25(29,20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18,29H,1-6H3 CN(C)C1=CC=C(C=C1)C(O)(C1=CC=C(C=C1)N(C)C)C1=CC=C(C=C1)N(C)C 18 QFVDKARCPMTZCS-UHFFFAOYSA-N 4419 C13H14N2S 230.33 4671 4.13 -4 17692-22-7 24.39 0 metizoline -azoline " -INDIGO-08151712132D 16 18 0 0 0 0 0 0 0 0999 V2000 0.7615 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0471 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4760 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3839 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0471 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1291 -2.4791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7421 -1.2017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3839 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0963 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7615 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -0.7370 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8128 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5733 -1.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0963 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8128 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8128 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 12 13 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 M END " f 8 4 1 0 0 1 2 NA 2 1 InChI=1S/C13H14N2S/c1-9-11(8-13-14-6-7-15-13)10-4-2-3-5-12(10)16-9/h2-5H,6-8H2,1H3,(H,14,15) CC1=C(CC2=NCCN2)C2=CC=CC=C2S1 15 NDNKHWUXXOFHTD-UHFFFAOYSA-N 4420 C19H20F3N3O3 395.382 4672 4.51 -3.66 65847-85-0 63.69 0 morniflumate " -INDIGO-08151712132D 28 30 0 0 0 0 0 0 0 0999 V2000 -0.3521 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3521 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0748 -3.6112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3624 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0666 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0748 -4.4362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0768 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3624 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0666 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5037 -3.6112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -4.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0768 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7913 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3521 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2182 -3.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5037 -4.4362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7913 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9388 -3.5989 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6296 -2.4853 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8046 -2.4853 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7913 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5057 -4.8620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5057 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2202 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2202 -6.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9367 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9367 -5.6870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 18 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 28 1 0 0 0 0 M END " f 11 7 1 0 3 1 8 NA 6 1 InChI=1S/C19H20F3N3O3/c20-19(21,22)14-3-1-4-15(13-14)24-17-16(5-2-6-23-17)18(26)28-12-9-25-7-10-27-11-8-25/h1-6,13H,7-12H2,(H,23,24) FC(F)(F)C1=CC=CC(NC2=C(C=CC=N2)C(=O)OCCN2CCOCC2)=C1 18 LDXSPUSKBDTEKA-UHFFFAOYSA-N 4421 C28H32N2O5 476.573 4673 2.33 -3.47 152657-84-6 86.38 0 nalfurafine nal- " -INDIGO-08151712132D 37 43 0 0 0 0 0 0 0 0999 V2000 -1.0119 -1.8600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4257 -2.5749 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8375 -3.2816 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8375 -1.8661 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6002 -2.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6630 -3.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4257 -3.9904 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2492 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6630 -1.8661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4257 -1.1492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1864 -3.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0767 -3.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0767 -2.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6002 -3.9904 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2779 -4.5598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2512 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7108 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9023 -3.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9023 -2.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1168 -4.4021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3140 -4.7053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3140 -3.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8317 -3.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1168 -5.2276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8358 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4199 -1.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5466 -4.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8317 -3.1648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2615 -3.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9764 -4.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -5.1744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6585 -3.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0457 -5.1744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3140 -4.4021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4257 -4.8159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0017 -1.3827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 6 0 0 0 7 3 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 37 1 6 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 2 0 0 0 0 14 7 1 0 0 0 0 7 15 1 0 0 0 0 7 36 1 1 0 0 0 8 16 1 0 0 0 0 9 13 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 14 11 1 0 0 0 0 12 15 1 0 0 0 0 12 18 2 0 0 0 0 13 19 1 0 0 0 0 14 20 1 1 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 24 28 1 0 0 0 0 24 29 2 0 0 0 0 26 27 1 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 32 34 2 0 0 0 0 33 35 1 0 0 0 0 34 35 1 0 0 0 0 M END " f 10 15 3 0 0 1 5 NA 7 2 InChI=1S/C28H32N2O5/c1-29(23(32)7-4-18-9-13-34-16-18)20-8-10-28(33)22-14-19-5-6-21(31)25-24(19)27(28,26(20)35-25)11-12-30(22)15-17-2-3-17/h4-7,9,13,16-17,20,22,26,31,33H,2-3,8,10-12,14-15H2,1H3/b7-4+/t20-,22-,26+,27+,28-/m1/s1 CN([C@@H]1CC[C@@]2(O)[C@H]3CC4=C5C(O[C@@H]1[C@@]25CCN3CC1CC1)=C(O)C=C4)C(=O)\C=C\C1=COC=C1 33 XGZZHZMWIXFATA-UEZBDDGYSA-N 4422 C18H21NO6 347.367 4674 4.16 -6.09 163133-43-5 90.58 0 naproxcinod " -INDIGO-08151712132D 25 26 0 0 0 0 0 0 0 0999 V2000 -0.7188 -1.5624 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0041 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7188 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4334 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -2.7993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1481 -1.5584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4334 -2.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8607 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1481 -3.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8607 -2.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5734 -1.5584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8546 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5734 -3.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2860 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5693 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2860 -2.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2839 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0006 -3.2191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9986 -1.5624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7153 -2.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9986 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7133 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 6 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 M CHG 2 22 1 24 -1 M END " a nitric oxide-releasing NSAID derivative f 10 7 1 0 0 1 10 NA 7 0 InChI=1S/C18H21NO6/c1-13(18(20)24-9-3-4-10-25-19(21)22)14-5-6-16-12-17(23-2)8-7-15(16)11-14/h5-8,11-13H,3-4,9-10H2,1-2H3/t13-/m0/s1 COC1=CC=C2C=C(C=CC2=C1)[C@H](C)C(=O)OCCCCO[N+]([O-])=O 15 AKFJWRDCWYYTIG-ZDUSSCGKSA-N 4423 C20H18N2O 302.377 4675 3.95 -4.88 553-06-0 41.99 0 nicofetamide nico- " -INDIGO-08151712132D 23 25 0 0 0 0 0 0 0 0999 V2000 -0.3562 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -3.6235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -3.6235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 12 17 1 0 0 0 0 12 18 2 0 0 0 0 13 19 2 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 21 23 1 0 0 0 0 22 23 2 0 0 0 0 M END " f 17 2 1 0 0 1 5 NA 3 1 InChI=1S/C20H18N2O/c23-20(18-12-7-13-21-15-18)22-19(17-10-5-2-6-11-17)14-16-8-3-1-4-9-16/h1-13,15,19H,14H2,(H,22,23) O=C(NC(CC1=CC=CC=C1)C1=CC=CC=C1)C1=CN=CC=C1 20 DWODOIKZDGJOPQ-UHFFFAOYSA-N 4425 C14H16N4O3 288.306 4676 -5.97 -5.53 7683-36-5 82.17 0 obidoxime " -INDIGO-08151712132D 21 22 0 0 0 0 0 0 0 0999 V2000 -0.7161 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.1478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4301 -1.1478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4301 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4260 -1.1478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8582 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1401 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4260 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8582 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8541 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1401 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8541 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2863 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5681 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0003 -2.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2822 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9982 -2.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 12 2 0 0 0 0 10 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 M CHG 2 3 1 7 1 M END " Cholinesterase reactivator occurring in two interchangeable isomeric forms, syn and anti. f 10 2 2 0 0 2 6 NA 7 2 InChI=1S/C14H14N4O3/c19-15-9-13-1-5-17(6-2-13)11-21-12-18-7-3-14(4-8-18)10-16-20/h1-10H,11-12H2/p+2 O\N=C\C1=CC=[N+](COC[N+]2=CC=C(\C=N\O)C=C2)C=C1 14 HIGRLDNHDGYWQJ-UHFFFAOYSA-P 4435 C23H26O3 350.458 4686 7.13 -5.24 26002-80-2 35.53 1 phenothrin " -INDIGO-08151712132D 26 28 0 0 0 0 0 0 0 0999 V2000 -3.6296 -2.4443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3440 -2.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9151 -2.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0605 -2.4443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3440 -1.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0840 -2.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -1.3183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3695 -2.4443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -0.9069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0830 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6551 -2.0328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3695 -3.2693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0594 -2.4443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7738 -2.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4862 -2.4443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7738 -1.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2027 -2.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4862 -0.7943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9172 -2.4443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2027 -1.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6316 -2.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6316 -1.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3481 -2.4443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3481 -0.7943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0605 -2.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0605 -1.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 M END " f 12 8 3 0 0 1 7 NA 3 0 InChI=1S/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3 CC(C)=CC1C(C(=O)OCC2=CC(OC3=CC=CC=C3)=CC=C2)C1(C)C 18 SBNFWQZLDJGRLK-UHFFFAOYSA-N 4436 C12H13BHg2O4 633.23 4687 8017-88-7 49.69 phenylmercuric borate -mer- f NA 4426 C29H39NO9 545.629 4677 1.76 -3.7 26833-87-4 123.99 1 omacetaxine mepesuccinate 1 " -INDIGO-08151712132D 40 44 0 0 0 0 0 0 0 0999 V2000 0.3542 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -4.4485 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3603 -2.7985 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0686 -2.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -5.2776 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4914 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0666 -3.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7790 -5.6931 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3562 -5.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2058 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4914 -5.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 -2.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7790 -6.5222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2017 -5.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -6.5222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 -5.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9203 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4934 -3.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0625 -1.9857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4821 -7.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4914 -6.9378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2017 -6.5222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6530 -7.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 -6.9378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0645 -5.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2079 -2.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7769 -1.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0645 -6.5222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7769 -5.2776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9162 -3.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2079 -1.9857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9223 -2.3993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4873 -6.5222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4873 -5.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -6.1026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 2 1 6 0 0 0 2 5 2 0 0 0 0 3 1 1 6 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 6 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 40 1 1 0 0 0 7 13 1 0 0 0 0 7 14 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 11 14 1 6 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 16 24 2 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0 19 29 1 0 0 0 0 20 30 2 0 0 0 0 22 31 1 0 0 0 0 23 32 1 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 29 33 2 0 0 0 0 30 33 1 0 0 0 0 30 34 1 0 0 0 0 31 35 1 0 0 0 0 31 36 1 0 0 0 0 31 37 1 0 0 0 0 33 38 1 0 0 0 0 34 39 1 0 0 0 0 38 39 1 0 0 0 0 M END " Semisynthetic derivative of harringtonine that acts as a protein synthesis inhibitor and induces APOPTOSIS in tumor cells. It is used in the treatment of MYELOID LEUKEMIA, CHRONIC. f 6 19 4 0 0 2 11 NA 10 2 InChI=1S/C29H39NO9/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3/t24-,25-,28+,29-/m1/s1 COC(=O)C[C@](O)(CCCC(C)(C)O)C(=O)O[C@H]1[C@H]2C3=C(CCN4CCC[C@]24C=C1OC)C=C1OCOC1=C3 28 1 HYFHYPWGAURHIV-JFIAXGOJSA-N OFP 4427 C86H97Cl3N10O26 1793.12 4678 2.5 -4.48 171099-57-3 560.98 3 oritavancin 2 " -INDIGO-08151712132D 134146 0 0 0 0 0 0 0 0999 V2000 3.7185 -10.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5453 -10.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0010 -9.8643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6823 -9.0961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8497 -9.0745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3526 -9.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5583 -9.4608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0415 -11.2572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2542 -11.1854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9504 -8.8715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5496 -8.2862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1521 -8.6207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9858 -7.7997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5931 -7.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3714 -7.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8323 -11.6177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2904 -10.9179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1131 -10.9383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5398 -11.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0947 -12.3695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2616 -12.3543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4315 -11.1243 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7860 -11.0022 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1445 -11.7452 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9672 -11.8063 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0730 -10.3813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 -10.3202 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2856 -11.2469 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9071 -10.1873 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.5984 -10.4513 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9056 -11.7912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1966 -12.0671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7442 -12.6003 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3641 -13.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2027 -13.9536 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4214 -14.2184 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8014 -13.6741 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9628 -12.8650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0200 -13.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2599 -15.0274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0057 -14.1432 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4946 -14.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4287 -10.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1851 -9.6953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9933 -11.1757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6787 -9.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6074 -8.1575 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9064 -9.2977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1470 -10.1955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5657 -11.4315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2620 -9.3681 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.7119 -8.6608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5215 -8.8196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0637 -8.1978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7964 -7.4173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9868 -7.2586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4446 -7.8803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8733 -8.3566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7195 -6.4781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7199 -7.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0363 -9.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6863 -10.0756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2636 -7.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0384 -7.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6221 -6.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8625 -6.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1964 -6.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2858 -6.1130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7794 -7.9669 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4135 -7.3556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0195 -8.3434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1688 -8.3892 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2291 -9.1413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0545 -7.5633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6938 -7.7528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1211 -6.7506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7910 -6.0052 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9345 -6.6130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0885 -5.5923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4068 -5.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2392 -4.6484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4558 -4.3896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 -4.0993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5974 -6.1795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2715 -5.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4820 -5.7364 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1985 -4.6508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0725 -5.0202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8292 -6.3045 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1301 -5.8665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0610 -6.6053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4881 -4.3075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0786 -3.5913 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3130 -4.3110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2536 -3.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8381 -4.3005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4941 -2.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6631 -4.3040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0846 -2.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2596 -2.1589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -1.4496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3402 -8.5220 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8918 -9.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0690 -9.5161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3257 -12.5493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6803 -12.4272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0367 -10.9411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8615 -13.2313 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7557 -14.6564 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9330 -14.5953 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5745 -13.8522 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0387 -13.1703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2200 -13.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2482 -13.7912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4687 -15.2773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7234 -15.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4211 -15.1441 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3313 -15.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9967 -16.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4172 -16.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7518 -16.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9070 -17.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -17.7599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3274 -17.4275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9928 -17.9153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4133 -18.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7479 -17.5830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 -18.7354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5684 -19.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3235 -18.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9889 -19.3786 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7761 -4.9656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6700 -9.1245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1770 -10.4656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 7 10 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 11 15 1 0 0 0 0 11 10 2 0 0 0 0 10 12 1 0 0 0 0 8 16 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 16 2 0 0 0 0 17 16 1 0 0 0 0 22 9 1 1 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 23 27 1 0 0 0 0 25 22 1 0 0 0 0 22 26 1 0 0 0 0 19 28 1 0 0 0 0 17 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 6 0 0 0 28 32 1 1 0 0 0 33 31 1 1 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 33 34 1 0 0 0 0 33 38 1 0 0 0 0 37 39 1 6 0 0 0 36 40 1 1 0 0 0 35 41 1 6 0 0 0 35 42 1 1 0 0 0 30 43 1 0 0 0 0 30 44 1 0 0 0 0 30 45 1 1 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 2 0 0 0 0 43 49 1 0 0 0 0 43 50 2 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 52 53 2 0 0 0 0 52 57 1 0 0 0 0 54 58 1 0 0 0 0 56 59 1 0 0 0 0 57 60 1 0 0 0 0 51 61 1 1 0 0 0 51 62 1 6 0 0 0 63 64 1 0 0 0 0 65 66 2 0 0 0 0 66 67 1 0 0 0 0 63 67 2 0 0 0 0 64 60 2 0 0 0 0 60 65 1 0 0 0 0 65 68 1 0 0 0 0 47 63 1 0 0 0 0 47 69 1 0 0 0 0 47 70 1 1 0 0 0 69 71 1 0 0 0 0 71 72 1 0 0 0 0 71 73 2 0 0 0 0 4 72 1 0 0 0 0 72 74 1 0 0 0 0 72 75 1 6 0 0 0 74 76 1 0 0 0 0 76 77 1 0 0 0 0 76 78 2 0 0 0 0 77 79 1 0 0 0 0 77 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 81 83 2 0 0 0 0 77 84 1 6 0 0 0 79 85 1 0 0 0 0 85 86 1 0 0 0 0 85 87 2 0 0 0 0 86 88 1 0 0 0 0 14 89 1 0 0 0 0 89 90 1 1 0 0 0 89 86 1 0 0 0 0 89 91 1 6 0 0 0 88 92 1 0 0 0 0 92 93 1 0 0 0 0 92 94 2 0 0 0 0 93 95 1 6 0 0 0 95 96 1 0 0 0 0 93 97 1 0 0 0 0 93 98 1 1 0 0 0 97 99 1 0 0 0 0 99100 1 0 0 0 0 99101 1 0 0 0 0 11102 1 0 0 0 0 27103 1 1 0 0 0 103104 1 0 0 0 0 25105 1 6 0 0 0 24106 1 1 0 0 0 23107 1 6 0 0 0 108105 1 1 0 0 0 109110 1 0 0 0 0 110111 1 0 0 0 0 111112 1 0 0 0 0 109113 1 0 0 0 0 112108 1 0 0 0 0 108113 1 0 0 0 0 111114 1 6 0 0 0 110115 1 1 0 0 0 109116 1 1 0 0 0 109117 1 6 0 0 0 117118 1 0 0 0 0 118119 1 0 0 0 0 120121 1 0 0 0 0 122123 2 0 0 0 0 123124 1 0 0 0 0 120124 2 0 0 0 0 121119 2 0 0 0 0 119122 1 0 0 0 0 124125 1 0 0 0 0 126127 1 0 0 0 0 128129 2 0 0 0 0 129130 1 0 0 0 0 126130 2 0 0 0 0 127125 2 0 0 0 0 125128 1 0 0 0 0 130131 1 0 0 0 0 86132 1 6 0 0 0 133 61 1 0 0 0 0 61134 2 0 0 0 0 M END " f 42 36 8 0 3 8 19 NA 36 20 InChI=1S/C86H97Cl3N10O26/c1-35(2)22-51(92-7)77(110)98-67-69(105)42-15-20-55(49(88)24-42)120-57-26-44-27-58(73(57)125-84-74(71(107)70(106)59(34-100)122-84)124-62-32-86(6,76(109)37(4)119-62)93-33-38-8-10-39(11-9-38)40-12-17-45(87)18-13-40)121-56-21-16-43(25-50(56)89)72(123-61-31-85(5,91)75(108)36(3)118-61)68-82(115)97-66(83(116)117)48-28-46(101)29-54(103)63(48)47-23-41(14-19-53(47)102)64(79(112)99-68)96-80(113)65(44)95-78(111)52(30-60(90)104)94-81(67)114/h8-21,23-29,35-37,51-52,59,61-62,64-72,74-76,84,92-93,100-103,105-109H,22,30-34,91H2,1-7H3,(H2,90,104)(H,94,114)(H,95,111)(H,96,113)(H,97,115)(H,98,110)(H,99,112)(H,116,117)/t36-,37-,51+,52-,59+,61-,62-,64+,65+,66-,67+,68-,69+,70+,71-,72+,74+,75-,76-,84-,85-,86-/m0/s1 CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)C2=CC(Cl)=C(OC3=CC4=CC(OC5=CC=C(C=C5Cl)[C@@H](O[C@H]5C[C@](C)(N)[C@@H](O)[C@H](C)O5)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)C1=CC=C(O)C(=C1)C1=C(O)C=C(O)C=C1[C@H](NC5=O)C(O)=O)=C3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)(NCC3=CC=C(C=C3)C3=CC=C(Cl)C=C3)[C@@H](O)[C@H](C)O1)C=C2 83 2 VHFGEBVPHAGQPI-LXKZPTCJSA-N 4445 C33H50N4O6S 630.85 4696 3.55 -4.46 126222-34-2 161.48 1 remikiren -kiren " -INDIGO-08151712132D 45 48 0 0 0 0 0 0 0 0999 V2000 1.0256 -4.2007 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3112 -4.6142 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 -4.6142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -1.9734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4033 -4.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4545 -4.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 -1.5620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3112 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1177 -4.6142 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4033 -3.3757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4545 -3.3757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1710 -4.6142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4545 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8322 -4.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1177 -5.4392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1710 -2.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8834 -4.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2856 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8701 -2.6858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5466 -4.6142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3971 -5.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8834 -3.3757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8148 -5.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2017 -4.1086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3971 -6.6634 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3173 -5.4249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6459 -5.3860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8834 -4.6142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3173 -7.0749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1116 -7.0749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0318 -6.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8260 -6.6634 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0318 -5.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7482 -7.0749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5466 -7.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2375 -5.9489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4125 -5.9489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7482 -5.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4606 -6.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2611 -6.6511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5466 -7.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2693 -7.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4606 -5.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3112 -3.7892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 6 0 0 0 1 3 1 0 0 0 0 4 1 1 0 0 0 0 1 45 1 1 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 7 4 1 0 0 0 0 4 8 1 1 0 0 0 9 5 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 1 0 0 0 7 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 1 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 27 2 0 0 0 0 24 28 1 0 0 0 0 25 29 2 0 0 0 0 26 22 1 6 0 0 0 26 30 1 0 0 0 0 26 31 1 0 0 0 0 28 29 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 2 0 0 0 0 32 35 1 0 0 0 0 33 36 1 0 0 0 0 33 37 2 0 0 0 0 33 38 2 0 0 0 0 34 39 1 0 0 0 0 35 40 2 0 0 0 0 36 41 1 0 0 0 0 36 42 1 0 0 0 0 36 43 1 0 0 0 0 39 44 2 0 0 0 0 40 44 1 0 0 0 0 M END " renin inhibitor under development for the treatment of hypertension f 9 22 2 0 0 2 16 NA 10 5 InChI=1S/C33H50N4O6S/c1-33(2,3)44(42,43)20-25(16-22-10-6-4-7-11-22)31(40)37-28(18-26-19-34-21-35-26)32(41)36-27(17-23-12-8-5-9-13-23)30(39)29(38)24-14-15-24/h4,6-7,10-11,19,21,23-25,27-30,38-39H,5,8-9,12-18,20H2,1-3H3,(H,34,35)(H,36,41)(H,37,40)/t25-,27+,28+,29+,30-/m1/s1 CC(C)(C)S(=O)(=O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)C1CC1 24 UXIGZRQVLGFTOU-VQXQMPIVSA-N 4428 C45H63N13O12S2 1042.2 4679 -2.27 -4.21 3397-23-7 425.55 3 ornipressin -pressin " -INDIGO-08151712132D 73 76 0 0 0 0 0 0 0 0999 V2000 5.0454 -1.2176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7034 -1.7153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8813 -1.5711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8455 0.3871 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6317 2.2012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3158 3.1967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7957 2.5548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0357 2.2339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1661 1.0587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8159 -0.6564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0744 -1.7477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1213 -1.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9075 -0.0780 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5654 -0.5757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4634 -1.3944 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0193 -2.7107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7434 -0.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6414 -1.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5393 -2.0689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1972 -2.5666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0952 -3.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3352 -3.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2331 -4.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6772 -3.2085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7793 -2.3898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9834 -0.7525 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4014 -0.9293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2896 1.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9476 1.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6055 0.7081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3655 1.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0235 0.5313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9214 -0.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1614 -0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5034 -0.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1875 0.8849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0496 2.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0758 3.5176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4937 3.3408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5958 4.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3558 4.4804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0138 3.9827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4579 5.2991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7337 3.0199 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1778 4.3363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8978 3.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7599 4.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1019 5.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3419 4.6898 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2040 5.8295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6578 3.6944 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2398 3.8712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6937 1.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0096 0.7407 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3516 1.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4537 2.0571 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5916 0.9175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9763 1.2146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2463 1.9941 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7744 2.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2721 3.3288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0516 3.0587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5164 0.5909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0860 0.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2463 -0.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4362 -0.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8961 0.2791 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5965 -0.6564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7864 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5459 0.7468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2643 -1.5918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0058 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2758 -2.2155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 12 3 1 0 0 0 0 17 4 1 0 0 0 0 28 5 1 0 0 0 0 38 6 1 0 0 0 0 46 7 1 0 0 0 0 53 8 1 0 0 0 0 58 9 1 0 0 0 0 64 10 1 0 0 0 0 71 11 1 0 0 0 0 13 54 1 0 0 0 0 15 2 1 1 0 0 0 15 14 1 0 0 0 0 14 13 1 0 0 0 0 15 12 1 0 0 0 0 12 16 2 0 0 0 0 26 3 1 6 0 0 0 26 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 19 25 1 0 0 0 0 26 17 1 0 0 0 0 17 27 2 0 0 0 0 36 4 1 6 0 0 0 36 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 30 35 1 0 0 0 0 36 28 1 0 0 0 0 28 37 2 0 0 0 0 44 5 1 6 0 0 0 44 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 2 0 0 0 0 44 38 1 0 0 0 0 38 45 2 0 0 0 0 51 6 1 6 0 0 0 51 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 2 0 0 0 0 51 46 1 0 0 0 0 46 52 2 0 0 0 0 56 7 1 1 0 0 0 56 55 1 0 0 0 0 55 54 1 0 0 0 0 56 53 1 0 0 0 0 53 57 2 0 0 0 0 63 58 2 0 0 0 0 59 58 1 6 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 8 1 0 0 0 0 59 8 1 0 0 0 0 68 69 1 0 0 0 0 69 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 9 1 1 0 0 0 67 64 1 0 0 0 0 64 70 2 0 0 0 0 10 72 1 0 0 0 0 72 71 1 0 0 0 0 71 73 2 0 0 0 0 M END " A synthetic analog of vasopressin with ORNITHINE substitution at residue 8 of the cyclic nonapeptide. It is used as a local vasoconstrictor and hemostatic. f 12 22 11 0 0 11 18 NA 25 13 InChI=1S/C45H63N13O12S2/c46-16-4-8-28(39(64)51-21-37(50)62)53-44(69)34-9-5-17-58(34)45(70)33-23-72-71-22-27(47)38(63)54-30(19-25-10-12-26(59)13-11-25)42(67)55-31(18-24-6-2-1-3-7-24)41(66)52-29(14-15-35(48)60)40(65)56-32(20-36(49)61)43(68)57-33/h1-3,6-7,10-13,27-34,59H,4-5,8-9,14-23,46-47H2,(H2,48,60)(H2,49,61)(H2,50,62)(H,51,64)(H,52,66)(H,53,69)(H,54,63)(H,55,67)(H,56,65)(H,57,68)/t27-,28-,29-,30-,31-,32-,33-,34-/m0/s1 NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O 39 MUNMIGOEDGHVLE-LGYYRGKSSA-N 4429 C10H18N2O7 278.261 4680 34414-83-0 91.67 ornithine oxoglurate f NA 4430 C26H38O4 414.586 4681 6.31 -5.04 1254-35-9 63.6 1 oxabolone cipionate -bolone " -INDIGO-08151712132D 34 38 0 0 0 0 0 0 0 0999 V2000 -0.3153 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3153 -3.2149 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3153 -4.0483 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3973 -2.7992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0280 -2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0280 -4.4640 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1119 -4.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3973 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1119 -3.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7406 -3.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7406 -4.0483 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0280 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1119 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4532 -4.4640 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7406 -5.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8266 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1119 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4532 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1658 -4.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5433 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1658 -5.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8784 -4.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2579 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1658 -6.5363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8784 -5.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4955 -2.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9398 -1.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5930 -5.7070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3268 -2.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5930 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0280 -3.6388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7406 -4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3153 -4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4532 -3.6388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 33 1 6 0 0 0 4 8 1 1 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 31 1 1 0 0 0 7 9 1 0 0 0 0 8 13 1 0 0 0 0 11 10 1 0 0 0 0 14 11 1 0 0 0 0 11 32 1 6 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 34 1 1 0 0 0 15 18 1 0 0 0 0 16 20 1 0 0 0 0 18 21 2 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 23 27 1 0 0 0 0 25 28 2 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 29 30 1 0 0 0 0 M END " f 0 22 4 0 0 2 5 NA 4 1 InChI=1S/C26H38O4/c1-26-15-14-18-17-9-11-22(27)25(29)20(17)8-7-19(18)21(26)10-12-23(26)30-24(28)13-6-16-4-2-3-5-16/h16-19,21,23,29H,2-15H2,1H3/t17-,18-,19-,21+,23+,26+/m1/s1 C[C@]12CC[C@H]3[C@@H](CCC4=C(O)C(=O)CC[C@H]34)[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1 27 KHKDIUPVDIEHAH-KXLSUQFWSA-N 4431 C21H23N3O2 349.434 4682 2.42 -5.25 404950-80-7 77.15 0 panobinostat 6 -inostat " -INDIGO-08151712132D 26 28 0 0 0 0 0 0 0 0999 V2000 -2.1434 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0012 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0012 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7177 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7177 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7157 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 11 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 M END " An indole and hydroxamic acid derivative that acts as a HISTONE DEACETYLASE inhibitor. It is used as an antineoplastic agent in combination with BORTEZOMIB and DEXAMETHASONE for the treatment of MULTIPLE MYELOMA. f 14 4 3 0 0 1 7 NA 5 4 InChI=1S/C21H23N3O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,22-23,26H,12-14H2,1H3,(H,24,25)/b11-10+ CC1=C(CCNCC2=CC=C(\C=C\C(=O)NO)C=C2)C2=CC=CC=C2N1 19 2 FPOHNWQLNRZRFC-ZHACJKMWSA-N OFM 4437 C6H5HgNO3 339.702 4688 -1.15 -1.4 55-68-5 55.05 phenylmercuric nitrate -mer- " -INDIGO-08151712132D 11 11 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.5620 0.0000 Hg 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 M CHG 2 4 1 7 -1 M END " f 6 0 0 0 0 0 3 NA 4 0 InChI=1S/C6H5.Hg.NO3/c1-2-4-6-5-3-1;;2-1(3)4/h1-5H;;/q;+1;-1 [O-][N+](=O)O[Hg]C1=CC=CC=C1 8 PDTFCHSETJBPTR-UHFFFAOYSA-N 4439 C18H18F3N3O3 381.355 4690 4.89 -4.24 153168-05-9 74.18 0 pleconaril -vir- " -INDIGO-08151712132D 27 29 0 0 0 0 0 0 0 0999 V2000 4.5856 -1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8711 -1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1894 -2.0123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6336 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5343 -1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8025 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8199 -1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1075 -1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8199 -2.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3910 -1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1075 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3235 -1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3910 -2.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1075 -3.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3235 -3.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0379 -2.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7523 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4668 -2.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1812 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8363 -2.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4494 -3.9284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5180 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2805 -3.9284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3020 -2.9028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2996 -1.5069 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5864 -2.7452 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3000 -2.3327 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 M END " f 11 7 0 0 3 0 7 NA 6 0 InChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3 CC1=NOC(CCCOC2=C(C)C=C(C=C2C)C2=NOC(=N2)C(F)(F)F)=C1 16 KQOXLKOJHVFTRN-UHFFFAOYSA-N 4440 C15H16O8S2(C8H8O4S)n 4691 101418-00-2 policresulen 1 anti-infective agent (vaginal); condensation product of meta-cresolsulfonic acid and formaldehyde f NA 1 4441 ClH(C8H17N5)n 4692 32289-58-0 polihexanide 1 f NA 1 4442 (C4H8N2O3)n 4693 9011-05-6 polynoxylin f NA 4443 C4H5KO6 188.176 4694 868-14-4 117.89 potassium bitartrate 1 f NA 1 4444 C3H5KO3 128.168 4695 996-31-6 60.36 potassium lactate f NA 5759 5453 2423943-37-5 bamlanivimab -imab " Mrv2001 06072113240D 0 0 0 0 0 999 V3000 M V30 BEGIN CTAB M V30 COUNTS 0 0 0 0 0 M V30 BEGIN ATOM M V30 END ATOM M V30 END CTAB M END " Effective April 16, 2021, FDA revoked the EUA for use of bamlanivimab alone (monotherapy) for the treatment of mild to moderate COVID-19. The EUA for use of bamlanivimab in a combined regimen with etesevimab remains unchanged. Bamlanivimab is a recombinant neutralizing human IgG1kappa monoclonal antibody (mAb) to the spike protein of SARS-CoV-2, and is unmodified in the Fc region. Bamlanivimab binds to spike protein and blocks spike protein attachment to the human ACE2 receptor with an IC50 value of 0.025 μg/mL. f NA 4446 C7H10O6S3 286.33 4697 -0.25 -2.3 34914-39-1 111.9 0 ritiometan " -INDIGO-08151712132D 16 15 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -1.5630 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -1.5630 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.1361 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -3.5499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -3.1361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -3.5499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -2.3106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 M END " f 0 4 3 0 0 3 9 NA 6 3 InChI=1S/C7H10O6S3/c8-4(9)1-14-7(15-2-5(10)11)16-3-6(12)13/h7H,1-3H2,(H,8,9)(H,10,11)(H,12,13) OC(=O)CSC(SCC(O)=O)SCC(O)=O 3 ZBNBQISDCFIEQC-UHFFFAOYSA-N 4447 ClKO4 138.54 4698 7778-74-7 74.27 potassium perchlorate thyroid antagonist; structure f NA 4448 KMnO4 158.032 4699 7722-64-7 74.27 potassium permanganate Permanganic acid (HMnO4), potassium salt. A highly oxidative, water-soluble compound with purple crystals, and a sweet taste. (From McGraw-Hill Dictionary of Scientific and Technical Information, 4th ed) f NA 4449 C84H112O16 1377.804 4700 8003-34-7 69.67 pyrethrins 84 The active insecticidal constituent of CHRYSANTHEMUM CINERARIIFOLIUM flowers. Pyrethrin I is the pyretholone ester of chrysanthemummonocarboxylic acid and pyrethrin II is the pyretholone ester of chrysanthemumdicarboxylic acid monomethyl ester. f NA 84 4451 C14H22N2O3 266.341 4702 -0.11 -2.79 93379-54-5 84.58 0 esatenolol -olol " -INDIGO-08151712132D 19 19 0 0 0 0 0 0 0 0999 V2000 0.3013 -1.1701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0157 -1.5836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4132 -1.5836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7302 -1.1701 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4132 -2.4086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1297 -1.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4446 -1.5836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7302 -0.3451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1297 -2.8201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8421 -1.5836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1591 -1.1701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8421 -2.4086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8735 -1.5836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5566 -2.8201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5880 -1.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8735 -2.4086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2710 -2.4086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9855 -2.8201 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2710 -1.5836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 1 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 M END " f 6 7 1 0 0 1 8 NA 5 3 InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)/t12-/m0/s1 CC(C)NC[C@H](O)COC1=CC=C(CC(N)=O)C=C1 7 METKIMKYRPQLGS-LBPRGKRZSA-N 4452 C10H22Cl2N2O4Pt 500.28 4703 129580-63-8 satraplatin -platin f NA 4453 C10H18ClN3O2 247.72 4704 3.27 -2.82 13909-09-6 61.77 0 semustine -mustine " -INDIGO-08151712132D 16 16 0 0 0 0 0 0 0 0999 V2000 -0.0895 -2.3856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6245 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8035 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3386 -2.3856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6245 -1.1478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8035 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5196 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0526 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3386 -3.2101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5196 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2316 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7666 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0526 -3.6213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2316 -1.1478 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4807 -1.9723 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9477 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 14 16 1 6 0 0 0 M END " 4-Methyl derivative of LOMUSTINE; (CCNU). An antineoplastic agent which functions as an alkylating agent. t 0 9 1 0 1 1 4 NA 5 1 InChI=1S/C10H18ClN3O2/c1-8-2-4-9(5-3-8)12-10(15)14(13-16)7-6-11/h8-9H,2-7H2,1H3,(H,12,15)/t8-,9? C[C@H]1CCC(CC1)NC(=O)N(CCCl)N=O 9 FVLVBPDQNARYJU-XAHDHGMMSA-N 4454 (C2H3NaO3S)n 4705 25053-27-4 sodium apolate sulfonic acid polymers represent a new class of HIV inhibitors f NA 4455 C4H3AuNa2O4S 390.07 4706 12244-57-4 80.26 sodium aurothiomalate A variable mixture of the mono- and disodium salts of gold thiomalic acid used mainly for its anti-inflammatory action in the treatment of rheumatoid arthritis. It is most effective in active progressive rheumatoid arthritis and of little or no value in the presence of extensive deformities or in the treatment of other forms of arthritis. f NA 4456 AuNa3O6S4 490.17 4707 10210-36-3 sodium aurotiosulfate f NA 4459 C10H12N2Na4O8 380.171 4708 64-02-8 167 sodium edetate f NA 4460 C10H12FeN2NaO8 367.047 4709 15708-41-5 sodium feredetate 2 iron fortifying agent; RN given refers to parent cpd f NA 2 4464 C16H20N6O 312.377 4713 2.03 -3.02 477600-75-2 88.91 0 tofacitinib 8 -citinib " -INDIGO-08151712132D 23 25 0 0 0 0 0 0 0 0999 V2000 -2.6223 0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3368 0.4420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3368 -0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6223 -0.7956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9079 -0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9079 0.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1934 -0.7955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4790 0.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4790 -0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6223 1.6795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9079 2.0920 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3368 2.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1934 3.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9079 2.9170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1934 1.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4789 2.0920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4789 2.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2356 1.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9500 2.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2356 0.8545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6645 1.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3790 1.2670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6223 3.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 8 1 0 0 0 0 5 6 1 0 0 0 0 7 5 1 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 1 10 1 0 0 0 0 11 10 1 6 0 0 0 10 12 1 0 0 0 0 14 11 1 0 0 0 0 11 15 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 3 0 0 0 0 14 23 1 6 0 0 0 M END " Tofacitinib is a Janus kinase (JAK) inhibitor. JAKs are intracellular enzymes which transmit signals arising from cytokine or growth factor-receptor interactions on the cellular membrane to influence cellular processes of hematopoiesis and immune cell function. Within the signaling pathway, JAKs phosphorylate and activate Signal Transducers and Activators of Transcription (STATs) which modulate intracellular activity including gene expression. Tofacitinib modulates the signaling pathway at the point of JAKs, preventing the phosphorylation and activation of STATs. f 6 8 1 1 0 1 3 NA 7 1 InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1 C[C@@H]1CCN(C[C@@H]1N(C)C1=C2C=CNC2=NC=N1)C(=O)CC#N 17 2 UJLAWZDWDVHWOW-YPMHNXCESA-N ONP 4465 C12H6N2O8SSr2 513.49 4714 135459-87-9 187.55 strontium ranelate an uncoupling agent containing strontium prevents bone loss by depressing bone resorption & maintaining bone formation in estrogen-deficient rats f NA 4466 C28H24FN3O5 501.514 4715 4.44 -5.4 849217-68-1 98.78 1 cabozantinib 6 -tinib " -INDIGO-08151712132D 37 41 0 0 0 0 0 0 0 0999 V2000 1.4330 -4.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7185 -4.8742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4330 -3.6357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 -4.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 -3.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7083 -4.8742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7083 -3.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -4.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -3.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1392 -3.2242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1392 -2.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8516 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8516 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5640 -2.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5640 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1392 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2785 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2785 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9929 -2.3951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9929 -0.7390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7074 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7074 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1477 -4.8728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8619 -4.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5766 -4.8720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8615 -3.6349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7352 -5.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5602 -5.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2909 -4.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0056 -4.8712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7198 -4.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7194 -3.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0047 -3.2212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2904 -3.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4336 -3.2205 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 19 2 0 0 0 0 16 18 1 0 0 0 0 17 20 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 1 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 29 30 1 0 0 0 0 25 29 1 0 0 0 0 30 25 1 0 0 0 0 27 31 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 31 32 1 0 0 0 0 31 36 2 0 0 0 0 34 37 1 0 0 0 0 M END " Cabozantinib inhibits the tyrosine kinase activity of MET, VEGFR-1, -2 and -3, AXL, RET, ROS1, TYRO3, MER, KIT, TRKB, FLT-3, and TIE-2. These receptor tyrosine kinases are involved in both normal cellular function and pathologic processes such as oncogenesis, metastasis, tumor angiogenesis, drug resistance, and maintenance of the tumor microenvironment. f 21 5 2 0 1 2 8 NA 8 2 InChI=1S/C28H24FN3O5/c1-35-24-15-21-22(16-25(24)36-2)30-14-11-23(21)37-20-9-7-19(8-10-20)32-27(34)28(12-13-28)26(33)31-18-5-3-17(29)4-6-18/h3-11,14-16H,12-13H2,1-2H3,(H,31,33)(H,32,34) COC1=CC2=NC=CC(OC3=CC=C(NC(=O)C4(CC4)C(=O)NC4=CC=C(F)C=C4)C=C3)=C2C=C1OC 30 2 ONIQOQHATWINJY-UHFFFAOYSA-N ONP 4482 C19H25NO4 331.412 4730 4.56 -3.64 7696-12-0 63.68 0 tetramethrin " -INDIGO-08151712132D 24 26 0 0 0 0 0 0 0 0999 V2000 2.9172 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6317 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2028 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3461 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6317 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3716 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -2.6859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6571 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2037 -3.2693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0573 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6571 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7718 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4883 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4883 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2007 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9048 -3.3819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9172 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2007 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9172 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6296 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6296 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3461 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3461 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 24 1 0 0 0 0 M END " f 0 12 7 0 0 3 5 NA 5 0 InChI=1S/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3 CC(C)=CC1C(C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C 17 CXBMCYHAMVGWJQ-UHFFFAOYSA-N 6149 C42H67NO16 841.989 5658 1.63 -3.86 4564-87-8 215.42 2 carbomycin -mycin " -INDIGO-07272214432D 61 64 0 0 1 0 0 0 0 0999 V2000 12.1750 -1.0076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4747 -1.4438 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.7745 -1.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8021 -2.7045 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9853 -2.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5460 -3.4888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5300 -3.0929 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5576 -3.9174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2854 -4.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9857 -3.8696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3131 -5.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0409 -5.5186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0686 -6.3432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7412 -5.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2302 -2.6567 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.9581 -3.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2026 -1.8321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4471 -0.6193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7192 -0.2309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0190 -0.6671 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0466 -1.4916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2911 -0.2787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2635 0.5458 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9913 0.1574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5356 0.9341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7348 0.7357 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0954 -0.0063 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9183 -0.0650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2789 -0.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8166 -1.4904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6331 -0.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8102 -0.6309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3479 -1.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4496 0.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9119 0.7944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6267 0.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2661 0.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4432 0.9706 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6203 1.0293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0826 1.7126 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5449 2.3959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3678 2.3372 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7284 1.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 3.0205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6530 2.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1153 3.6451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0136 2.2197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8365 2.1610 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2988 2.8443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9382 3.5863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3070 4.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4005 4.2696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1971 1.4190 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0200 1.3603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4823 2.0436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9637 0.9820 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9361 1.8065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6916 0.5936 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3919 1.0298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1197 0.6415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3642 1.8544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 1 0 0 0 4 6 1 6 0 0 0 4 7 1 0 0 0 0 7 8 1 6 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 7 15 1 0 0 0 0 15 16 1 1 0 0 0 15 17 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 6 0 0 0 19 18 1 6 0 0 0 19 20 1 0 0 0 0 20 21 1 1 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 6 0 0 0 23 25 1 6 0 0 0 26 25 1 6 0 0 0 26 27 1 0 0 0 0 27 28 1 1 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 27 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 1 0 0 0 32 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 1 6 0 0 0 40 39 1 1 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 6 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 1 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 2 0 0 0 0 48 53 1 0 0 0 0 26 53 1 0 0 0 0 53 54 1 6 0 0 0 54 55 1 0 0 0 0 23 56 1 0 0 0 0 56 57 1 6 0 0 0 56 58 1 0 0 0 0 19 58 1 0 0 0 0 58 59 1 1 0 0 0 59 60 1 0 0 0 0 59 61 1 0 0 0 0 M END " From Streptomyces halstedii f 0 35 7 0 0 5 14 NA 17 2 InChI=1S/C42H67NO16/c1-21(2)16-32(47)57-40-25(6)53-34(20-42(40,8)50)58-37-24(5)54-41(36(49)35(37)43(9)10)59-38-27(14-15-44)17-22(3)28(46)12-13-29-30(56-29)18-23(4)52-33(48)19-31(39(38)51-11)55-26(7)45/h12-13,15,21-25,27,29-31,34-41,49-50H,14,16-20H2,1-11H3/b13-12+/t22-,23-,24-,25+,27+,29+,30+,31-,34+,35-,36-,37-,38+,39+,40+,41+,42-/m1/s1 [H][C@@]1(C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O1)O[C@@H]2[C@@H](C)O[C@@]([H])(O[C@H]3[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\[C@@H]4O[C@H]4C[C@@H](C)OC(=O)C[C@@H](OC(C)=O)[C@@H]3OC)[C@H](O)[C@H]2N(C)C 36 FQVHOULQCKDUCY-OGHXVOSASA-N 4467 C29H27F3N6O 532.571 4716 6.11 -5.26 943319-70-8 65.77 2 ponatinib 6 -tinib " -INDIGO-08151712132D 39 43 0 0 0 0 0 0 0 0999 V2000 2.4676 2.7647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4676 3.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1820 4.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8965 3.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8965 2.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1820 2.3522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6830 3.8447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1980 3.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6830 2.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 1.7252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1731 0.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9181 0.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4702 -0.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2152 -1.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4083 -1.4133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1438 -0.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1112 -0.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4409 0.5975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7673 -1.8549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5742 -1.6834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5123 -2.6395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1263 -2.2965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9332 -2.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4853 -2.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2303 -3.5226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4234 -3.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8713 -3.0811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7824 -4.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5893 -3.9642 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8443 -3.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6512 -3.0081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2033 -3.6212 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9483 -4.4058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1414 -4.5773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0103 -3.4496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1684 -4.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9135 -5.2634 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3838 -4.2239 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9530 -4.7337 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 1 9 1 0 0 0 0 2 7 2 0 0 0 0 9 10 1 0 0 0 0 10 11 3 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 14 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 29 30 1 0 0 0 0 29 34 1 0 0 0 0 32 35 1 0 0 0 0 26 36 1 0 0 0 0 37 36 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 M END " a pan-Bcr-Abl protein kinase Inhibitor f 18 8 1 2 3 1 7 NA 7 1 InChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39) CN1CCN(CC2=CC=C(NC(=O)C3=CC=C(C)C(=C3)C#CC3=CN=C4C=CC=NN34)C=C2C(F)(F)F)CC1 29 2 PHXJVRSECIGDHY-UHFFFAOYSA-N ONP 4468 C44H62N8O11S2(C22H30N4O5S)n 4717 31855-75-1 benzylpenicilloyl polylysine 1 f 48 96 32 0 0 32 103 NA 73 41 1 4461 C215H357N71O67S 5040.71 4710 83930-13-6 2330.5 somatorelin -morelin f NA 4462 C134H228N6O44 2627.296 4711 8025-81-8 201.45 spiramycin -mycin A macrolide antibiotic produced by Streptomyces ambofaciens. The drug is effective against gram-positive aerobic pathogens, N. gonorrhoeae, and staphylococci. It is used to treat infections caused by bacteria and Toxoplasma gondii. f NA 4463 C12H18Na5O23S4Sb 895.2 4712 15489-16-4 160.52 stibophen antimony compound used as treatment of schistosomiasis f NA 4469 C164H252N44O55S 3752.13 4718 197922-42-2 1624.22 teduglutide 3 -glutide " -INDIGO-08151712132D 265269 0 0 0 0 0 0 0 0999 V2000 72.5109 1.5164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 71.7964 1.1039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 70.3675 0.2789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 68.2241 -0.1336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 66.0807 0.2789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 63.9372 -0.1336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 61.7938 0.2789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 59.6504 -0.1336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 57.5070 0.2789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 55.3636 -0.1336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 53.2202 0.2789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 51.0768 -0.1336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 48.9334 0.2789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 46.7899 -0.1336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 44.6465 0.2789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 42.5031 -0.1336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 40.3597 0.2789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.2163 -0.1336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.0729 0.2789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.9295 -0.1336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7860 0.2789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.6426 -0.1336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.4992 0.2789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3558 -0.1336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.2124 0.2789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.0690 -0.1336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.9256 0.2789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.7822 -0.1336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6387 0.2789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4953 -0.1336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3519 0.2789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2085 -0.1336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0651 0.2789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9217 -0.1336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9217 1.5164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 71.0820 -0.1336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 72.5109 -0.1336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 73.2254 0.2789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 73.3116 1.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 74.1186 1.2709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 74.5311 0.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 73.9790 -0.0567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 71.7964 0.2789 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 71.0820 -0.9586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 68.9385 0.2789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 69.6530 -0.1336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 68.9385 1.1039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 66.7951 -0.1336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 67.5096 1.1039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 66.7951 1.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 66.0807 1.1039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 66.7951 2.3414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 67.5096 0.2789 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 66.7951 -0.9586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 64.6517 0.2789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 65.3662 -0.1336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 64.6517 1.1039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 62.5083 -0.1336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 63.2228 1.1039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 62.5083 1.5164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 63.2228 0.2789 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 62.5083 -0.9586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 60.3649 0.2789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.0794 -0.9586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.3649 -1.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.3649 -2.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.6504 -2.6086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.9359 -2.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.9359 -1.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.6504 -0.9586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.0794 -0.1336 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 60.3649 1.1039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 58.2215 -0.1336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.9359 1.1039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.2215 1.5164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 58.9359 0.2789 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 58.2215 -0.9586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 56.0781 0.2789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.7925 -0.9586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.0781 -1.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.3636 -0.9586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 56.0781 -2.1961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 56.7925 -0.1336 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 56.0781 1.1039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 53.9346 -0.1336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.6491 1.1039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.3636 1.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.3636 2.3414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.6491 2.7539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 56.0781 2.7539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 54.6491 0.2789 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 53.9346 -0.9586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 51.7912 0.2789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.7912 -1.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.5057 -0.9586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.5057 -0.1336 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 51.0768 -2.6086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.7912 -2.1961 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 51.7912 1.1039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 49.6478 -0.1336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.3623 1.1039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.6478 1.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.9334 1.1039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 49.6478 2.3414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 50.3623 0.2789 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 49.6478 -0.9586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47.5044 0.2789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.9334 -1.3711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48.2189 -0.1336 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 47.5044 -1.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.2189 -0.9586 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 47.5044 1.1039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 45.3610 -0.1336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.0755 1.1039 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 46.7899 1.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.0755 0.2789 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 45.3610 2.3414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.3610 1.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.3610 -0.9586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.2176 0.2789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.5031 -0.9586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.9321 -0.9586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.9321 -0.1336 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 43.2176 -2.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.2176 -1.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.2176 1.1039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41.0742 -0.1336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.7886 1.1039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.5031 1.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.5031 2.3414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.3236 1.6026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41.7886 0.2789 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 41.0742 -0.9586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.9308 0.2789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.6452 -0.9586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.9308 -1.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.9308 -2.1961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.2163 -0.9586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.6452 -0.1336 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 38.9308 1.1039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.7873 -0.1336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.7873 2.3414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.5018 1.1039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.5018 0.2789 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 36.0729 1.1039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.7873 1.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.7873 -0.9586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.6439 0.2789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3584 -0.9586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3584 -0.1336 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 34.6439 1.1039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5005 -0.1336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2150 1.1039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2150 0.2789 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 32.5005 -0.9586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3571 0.2789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0716 -0.9586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3571 -1.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3571 -2.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6426 -2.6086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.6426 -3.4336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3571 -3.8461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.9282 -3.8461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0716 -0.1336 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 30.3571 1.1039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.2137 -0.1336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9282 1.1039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2137 1.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2137 2.3414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.4992 1.1039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.9282 0.2789 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 28.6986 -0.8011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.0703 0.2789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7848 -0.9586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4992 -1.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2137 -0.9586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9282 -1.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9282 -2.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2137 -2.6086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4992 -2.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7848 -0.1336 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 26.0703 1.1039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.9269 -0.1336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6413 1.1039 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.9269 1.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6413 0.2789 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.3558 2.3414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3558 1.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9269 -0.9586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7835 0.2789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4979 -0.9586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7835 -1.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7835 -2.1961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.0690 -0.9586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4979 -0.1336 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.2684 0.9463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6400 -0.1336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3545 1.1039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0690 1.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8227 1.1808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3747 1.7939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.9622 2.5084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1552 2.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6032 2.9499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8581 3.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6651 3.9061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2171 3.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3545 0.2789 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.6400 -0.9586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4966 0.2789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7822 -0.9586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2111 -0.9586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2111 -0.1336 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.4966 -2.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4966 -1.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4966 1.1039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3532 -0.1336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0677 1.1039 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.3532 1.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0677 0.2789 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.7822 2.3414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7822 1.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3532 -0.9586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2098 0.2789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9243 -0.9586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2098 -1.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2098 -2.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4953 -2.6086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9243 -2.6086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9243 -0.1336 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.2098 1.1039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0664 -0.1336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4953 1.5164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7809 0.2789 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.0664 1.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7809 1.1039 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.0664 -0.9586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9230 0.2789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3519 -2.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3519 -1.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6375 -0.9586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6375 -0.1336 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.0664 -3.4336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0664 -2.6086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9230 1.1039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7796 -0.1336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4940 1.1039 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7796 1.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4940 0.2789 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2085 2.3414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2085 1.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7796 -0.9586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6362 0.2789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0651 -1.3711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3506 -0.1336 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6362 -1.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3506 -0.9586 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6362 1.1039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2072 1.1039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4927 -0.1336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7783 0.2789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0638 -0.1336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7783 1.1039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2072 0.2789 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4927 1.5164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 36 1 0 0 0 0 4 45 1 0 0 0 0 5 48 1 0 0 0 0 6 55 1 0 0 0 0 7 58 1 0 0 0 0 8 63 1 0 0 0 0 9 73 1 0 0 0 0 10 78 1 0 0 0 0 11 85 1 0 0 0 0 12 93 1 0 0 0 0 13100 1 0 0 0 0 14107 1 0 0 0 0 15113 1 0 0 0 0 16120 1 0 0 0 0 17127 1 0 0 0 0 18134 1 0 0 0 0 19141 1 0 0 0 0 20148 1 0 0 0 0 21152 1 0 0 0 0 22156 1 0 0 0 0 23166 1 0 0 0 0 24173 1 0 0 0 0 25183 1 0 0 0 0 26190 1 0 0 0 0 27197 1 0 0 0 0 28210 1 0 0 0 0 29217 1 0 0 0 0 30224 1 0 0 0 0 31232 1 0 0 0 0 32238 1 0 0 0 0 33246 1 0 0 0 0 34253 1 0 0 0 0 35259 1 0 0 0 0 43 2 1 1 0 0 0 43 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 38 42 1 0 0 0 0 43 36 1 0 0 0 0 36 44 2 0 0 0 0 3 46 1 0 0 0 0 46 45 1 0 0 0 0 45 47 2 0 0 0 0 53 4 1 6 0 0 0 53 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 2 0 0 0 0 53 48 1 0 0 0 0 48 54 2 0 0 0 0 5 56 1 0 0 0 0 56 55 1 0 0 0 0 55 57 2 0 0 0 0 61 6 1 6 0 0 0 61 59 1 0 0 0 0 59 60 1 0 0 0 0 61 58 1 0 0 0 0 58 62 2 0 0 0 0 71 7 1 1 0 0 0 71 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 66 67 1 0 0 0 0 67 68 2 0 0 0 0 68 69 1 0 0 0 0 69 70 2 0 0 0 0 65 70 1 0 0 0 0 71 63 1 0 0 0 0 63 72 2 0 0 0 0 76 8 1 6 0 0 0 76 74 1 0 0 0 0 74 75 1 0 0 0 0 76 73 1 0 0 0 0 73 77 2 0 0 0 0 83 9 1 1 0 0 0 83 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 80 82 2 0 0 0 0 83 78 1 0 0 0 0 78 84 2 0 0 0 0 91 10 1 6 0 0 0 91 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 88 89 1 0 0 0 0 88 90 2 0 0 0 0 91 85 1 0 0 0 0 85 92 2 0 0 0 0 97 98 1 0 0 0 0 98 94 1 0 0 0 0 94 95 1 0 0 0 0 95 96 1 0 0 0 0 96 11 1 1 0 0 0 96 93 1 0 0 0 0 93 99 2 0 0 0 0 105 12 1 6 0 0 0 105101 1 0 0 0 0 101102 1 0 0 0 0 102103 1 0 0 0 0 102104 2 0 0 0 0 105100 1 0 0 0 0 100106 2 0 0 0 0 110111 1 0 0 0 0 111108 1 6 0 0 0 111109 1 0 0 0 0 109 13 1 1 0 0 0 109107 1 0 0 0 0 107112 2 0 0 0 0 117118 1 0 0 0 0 118114 1 0 0 0 0 114115 1 6 0 0 0 114116 1 0 0 0 0 116 14 1 6 0 0 0 116113 1 0 0 0 0 113119 2 0 0 0 0 124125 1 0 0 0 0 125121 1 0 0 0 0 125122 1 0 0 0 0 122123 1 0 0 0 0 123 15 1 1 0 0 0 123120 1 0 0 0 0 120126 2 0 0 0 0 132 16 1 6 0 0 0 132128 1 0 0 0 0 128129 1 0 0 0 0 129130 1 0 0 0 0 129131 2 0 0 0 0 132127 1 0 0 0 0 127133 2 0 0 0 0 139 17 1 1 0 0 0 139135 1 0 0 0 0 135136 1 0 0 0 0 136137 1 0 0 0 0 136138 2 0 0 0 0 139134 1 0 0 0 0 134140 2 0 0 0 0 145146 1 0 0 0 0 146142 1 0 0 0 0 146143 1 0 0 0 0 143144 1 0 0 0 0 144 18 1 6 0 0 0 144141 1 0 0 0 0 141147 2 0 0 0 0 150149 1 1 0 0 0 150 19 1 0 0 0 0 150148 1 0 0 0 0 148151 2 0 0 0 0 154153 1 6 0 0 0 154 20 1 0 0 0 0 154152 1 0 0 0 0 152155 2 0 0 0 0 164 21 1 1 0 0 0 164157 1 0 0 0 0 157158 1 0 0 0 0 158159 1 0 0 0 0 159160 1 0 0 0 0 160161 1 0 0 0 0 161162 1 0 0 0 0 161163 2 0 0 0 0 164156 1 0 0 0 0 156165 2 0 0 0 0 171 22 1 6 0 0 0 171167 1 0 0 0 0 167168 1 0 0 0 0 168169 1 0 0 0 0 168170 2 0 0 0 0 171166 1 0 0 0 0 166172 2 0 0 0 0 181 23 1 1 0 0 0 181174 1 0 0 0 0 174175 1 0 0 0 0 175176 2 0 0 0 0 176177 1 0 0 0 0 177178 2 0 0 0 0 178179 1 0 0 0 0 179180 2 0 0 0 0 175180 1 0 0 0 0 181173 1 0 0 0 0 173182 2 0 0 0 0 187188 1 0 0 0 0 188184 1 0 0 0 0 184185 1 1 0 0 0 184186 1 0 0 0 0 186 24 1 6 0 0 0 186183 1 0 0 0 0 183189 2 0 0 0 0 195 25 1 1 0 0 0 195191 1 0 0 0 0 191192 1 0 0 0 0 192193 1 0 0 0 0 192194 2 0 0 0 0 195190 1 0 0 0 0 190196 2 0 0 0 0 208 26 1 6 0 0 0 208198 1 0 0 0 0 198199 1 0 0 0 0 199200 2 0 0 0 0 200201 1 0 0 0 0 201202 1 0 0 0 0 202203 2 0 0 0 0 199203 1 0 0 0 0 203204 1 0 0 0 0 204205 2 0 0 0 0 205206 1 0 0 0 0 206207 2 0 0 0 0 202207 1 0 0 0 0 208197 1 0 0 0 0 197209 2 0 0 0 0 214215 1 0 0 0 0 215211 1 0 0 0 0 215212 1 0 0 0 0 212213 1 0 0 0 0 213 27 1 1 0 0 0 213210 1 0 0 0 0 210216 2 0 0 0 0 221222 1 0 0 0 0 222218 1 0 0 0 0 218219 1 1 0 0 0 218220 1 0 0 0 0 220 28 1 6 0 0 0 220217 1 0 0 0 0 217223 2 0 0 0 0 230 29 1 1 0 0 0 230225 1 0 0 0 0 225226 1 0 0 0 0 226227 1 0 0 0 0 227228 1 0 0 0 0 227229 2 0 0 0 0 230224 1 0 0 0 0 224231 2 0 0 0 0 235236 1 0 0 0 0 236233 1 1 0 0 0 236234 1 0 0 0 0 234 30 1 6 0 0 0 234232 1 0 0 0 0 232237 2 0 0 0 0 243244 1 0 0 0 0 244239 1 0 0 0 0 239240 1 0 0 0 0 240241 1 0 0 0 0 241242 1 0 0 0 0 242 31 1 1 0 0 0 242238 1 0 0 0 0 238245 2 0 0 0 0 250251 1 0 0 0 0 251247 1 0 0 0 0 247248 1 1 0 0 0 247249 1 0 0 0 0 249 32 1 6 0 0 0 249246 1 0 0 0 0 246252 2 0 0 0 0 256257 1 0 0 0 0 257254 1 6 0 0 0 257255 1 0 0 0 0 255 33 1 1 0 0 0 255253 1 0 0 0 0 253258 2 0 0 0 0 264 34 1 1 0 0 0 264260 1 0 0 0 0 260261 1 0 0 0 0 261262 1 0 0 0 0 261263 2 0 0 0 0 264259 1 0 0 0 0 259265 2 0 0 0 0 M END " an analogue of human glucagon-like peptide-2 (GLP-2) preserves mucosal integrity by promoting repair and normal growth of the intestine through an increase of villus height and crypt depth f 23 97 44 0 0 44 125 NA 99 55 InChI=1S/C164H252N44O55S/c1-21-77(11)126(156(255)187-95(44-46-114(167)214)141(240)206-130(83(17)211)160(259)186-93(42-33-34-49-165)140(239)202-129(80(14)24-4)159(258)208-131(84(18)212)161(260)200-111(163(262)263)66-125(230)231)203-151(250)100(54-76(9)10)189-145(244)103(57-88-67-175-92-41-32-31-40-90(88)92)192-147(246)105(60-116(169)216)199-157(256)127(78(12)22-2)204-152(251)102(56-87-38-29-26-30-39-87)190-149(248)109(64-123(226)227)195-137(236)94(43-35-50-174-164(171)172)183-134(233)82(16)179-133(232)81(15)180-142(241)98(52-74(5)6)188-146(245)104(59-115(168)215)194-150(249)110(65-124(228)229)196-143(242)99(53-75(7)8)198-158(257)128(79(13)23-3)205-162(261)132(85(19)213)207-153(252)106(61-117(170)217)193-139(238)97(48-51-264-20)185-138(237)96(45-47-120(220)221)184-148(247)108(63-122(224)225)197-155(254)113(72-210)201-144(243)101(55-86-36-27-25-28-37-86)191-154(253)112(71-209)182-119(219)70-177-136(235)107(62-121(222)223)181-118(218)69-176-135(234)91(166)58-89-68-173-73-178-89/h25-32,36-41,67-68,73-85,91,93-113,126-132,175,209-213H,21-24,33-35,42-66,69-72,165-166H2,1-20H3,(H2,167,214)(H2,168,215)(H2,169,216)(H2,170,217)(H,173,178)(H,176,234)(H,177,235)(H,179,232)(H,180,241)(H,181,218)(H,182,219)(H,183,233)(H,184,247)(H,185,237)(H,186,259)(H,187,255)(H,188,245)(H,189,244)(H,190,248)(H,191,253)(H,192,246)(H,193,238)(H,194,249)(H,195,236)(H,196,242)(H,197,254)(H,198,257)(H,199,256)(H,200,260)(H,201,243)(H,202,239)(H,203,250)(H,204,251)(H,205,261)(H,206,240)(H,207,252)(H,208,258)(H,220,221)(H,222,223)(H,224,225)(H,226,227)(H,228,229)(H,230,231)(H,262,263)(H4,171,172,174)/t77-,78-,79-,80-,81-,82-,83+,84+,85+,91-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,126-,127-,128-,129-,130-,131-,132-/m0/s1 CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@@H](N)CC1=CNC=N1)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(O)=O 104 1 CILIXQOJUNDIDU-ASQIGDHWSA-N 4470 C27H31NO10 529.542 4719 1.3 -2.78 28008-55-1 189 3 daunorubicinol -rubicin " -INDIGO-08151712132D 39 43 0 0 0 0 0 0 0 0999 V2000 -0.3584 -6.5261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -5.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -5.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -5.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -4.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -5.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -4.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -5.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -4.0381 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3584 -4.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7795 -5.2852 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7856 -4.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -6.5261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -5.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -3.2129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7795 -4.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -3.2129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4941 -5.6968 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7795 -6.1104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -3.2129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -4.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 -5.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -2.7992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2088 -5.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4941 -6.5220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 -4.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9234 -5.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -3.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -1.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 -3.2129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9234 -4.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2108 -2.7992 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4962 -1.5624 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9255 -2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9255 -3.2129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2108 -1.9740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4962 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9255 -1.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -2.3877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 9 5 1 0 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 1 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 6 0 0 0 11 19 1 1 0 0 0 12 20 2 0 0 0 0 12 21 1 0 0 0 0 14 21 1 0 0 0 0 14 22 2 0 0 0 0 23 15 1 6 0 0 0 18 24 1 0 0 0 0 18 25 1 6 0 0 0 21 26 2 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 23 29 1 0 0 0 0 23 39 1 1 0 0 0 26 30 1 0 0 0 0 26 31 1 0 0 0 0 27 31 2 0 0 0 0 32 28 1 0 0 0 0 33 29 1 0 0 0 0 30 34 1 0 0 0 0 32 35 1 1 0 0 0 36 32 1 0 0 0 0 36 33 1 0 0 0 0 33 37 1 1 0 0 0 36 38 1 1 0 0 0 M END " main metabolite of daunomycin f 12 13 2 0 0 2 4 NA 11 6 InChI=1S/C27H31NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10-11,14,16-17,22,29-30,32,34-35H,7-9,28H2,1-3H3/t10-,11-,14-,16-,17-,22+,27-/m0/s1 COC1=C2C(=O)C3=C(O)C4=C(C[C@](O)(C[C@@H]4O[C@H]4C[C@H](N)[C@H](O)[C@H](C)O4)[C@H](C)O)C(O)=C3C(=O)C2=CC=C1 26 HJEZFVLKJYFNQW-PRFXOSGESA-N 4472 C39H37F6N3O2 693.734 4721 6.69 -6.89 182431-12-5 61.44 2 lomitapide 6 -tapide " -INDIGO-08151712132D 50 55 0 0 0 0 0 0 0 0999 V2000 1.4473 -5.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7329 -5.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4473 -6.5365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7329 -4.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2293 -5.7545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7308 -6.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1597 -6.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0184 -4.0615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9417 -6.1680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2293 -4.9295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7308 -7.7730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0184 -6.5365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1597 -7.7730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8762 -6.5365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0184 -3.2365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6562 -5.7545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0184 -8.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6981 -6.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8762 -8.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5886 -6.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6940 -3.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0184 -2.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3706 -6.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6981 -7.7730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5886 -7.7730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4105 -3.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6940 -1.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0912 -5.7668 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7821 -6.8804 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9571 -6.8804 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4105 -2.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1167 -1.9857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8394 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8394 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5538 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2662 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5538 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9827 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2662 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2662 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9827 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5497 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9786 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5497 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9786 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2662 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2662 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5579 -6.1128 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6900 -6.3953 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.0912 -5.6870 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 13 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 17 24 2 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 20 25 2 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 23 29 1 0 0 0 0 23 30 1 0 0 0 0 26 31 1 0 0 0 0 27 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 37 40 2 0 0 0 0 38 41 2 0 0 0 0 39 42 2 0 0 0 0 39 43 1 0 0 0 0 40 41 1 0 0 0 0 42 44 1 0 0 0 0 43 45 2 0 0 0 0 44 46 2 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 47 50 1 0 0 0 0 M END " an anticholesteremic agent and microsomal triglycide transfer protein inhibitor f 24 13 2 0 6 2 12 NA 5 2 InChI=1S/C39H37F6N3O2/c40-38(41,42)25-46-36(50)37(33-13-5-3-10-30(33)31-11-4-6-14-34(31)37)21-7-8-22-48-23-19-28(20-24-48)47-35(49)32-12-2-1-9-29(32)26-15-17-27(18-16-26)39(43,44)45/h1-6,9-18,28H,7-8,19-25H2,(H,46,50)(H,47,49) FC(F)(F)CNC(=O)C1(CCCCN2CCC(CC2)NC(=O)C2=C(C=CC=C2)C2=CC=C(C=C2)C(F)(F)F)C2=CC=CC=C2C2=C1C=CC=C2 35 1 MBBCVAKAJPKAKM-UHFFFAOYSA-N OFP 4473 C42H84N14O32S2 1361.32 4722 8027-25-6 334.59 streptoduocin f NA 4474 C4H5NO2 99.089 4723 -1.17 0.36 123-56-8 46.17 0 succinimide " -INDIGO-08151712132D 7 7 0 0 0 0 0 0 0 0999 V2000 -2.4455 0.1125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1130 -0.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8580 -1.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0330 -1.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7781 -0.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8976 -0.1175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9935 -0.1175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 2 0 0 0 0 5 7 2 0 0 0 0 M END " f 0 2 2 0 0 2 0 NA 3 1 InChI=1S/C4H5NO2/c6-3-1-2-4(7)5-3/h1-2H2,(H,5,6,7) O=C1CCC(=O)N1 7 KZNICNPSHKQLFF-UHFFFAOYSA-N 4475 C14H19N5O4S3 417.52 4724 1161-88-2 98.21 sulfatolamide sulfa- f NA 4476 4725 54182-59-1 sulglicotide -tide used in therapy of gastric & duodenal ulcer; polysulfuric ester of a sialoglycopeptide f NA 4477 4726 57821-29-1 sulodexide f NA 4089 CHCl3 119.37 4363 1.95 -1.23 67-66-3 0 chloroform " -INDIGO-08151712122D 4 3 0 0 0 0 0 0 0 0999 V2000 -0.0295 -1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3830 -0.5525 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3830 -1.9814 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8545 -1.2670 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 M END " A commonly used laboratory solvent. It was previously used as an anesthetic, but was banned from use in the U.S. due to its suspected carcinogenicity. f 0 1 0 0 3 0 0 NA 0 0 InChI=1S/CHCl3/c2-1(3)4/h1H ClC(Cl)Cl 0 HEDRZPFGACZZDS-UHFFFAOYSA-N 4478 C27H44O3 416.646 4727 6.04 -4.6 57333-96-7 60.69 1 tacalcitol " -INDIGO-08151712132D 32 34 0 0 0 0 0 0 0 0999 V2000 -0.4483 -6.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6612 -5.2735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6612 -4.4485 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7677 -5.2735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3736 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3736 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4821 -5.6870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7677 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0901 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3736 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0901 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1986 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4821 -6.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0881 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9131 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9131 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6275 -5.2735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6296 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9131 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3420 -5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6275 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6296 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3441 -2.7985 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6296 -1.5620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0564 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3420 -6.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0585 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3441 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6296 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6612 -3.6235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5548 -6.0698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 31 1 1 0 0 0 8 4 1 0 0 0 0 4 9 1 1 0 0 0 4 32 1 1 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 1 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 13 16 1 0 0 0 0 15 17 2 0 0 0 0 18 16 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 1 0 0 0 19 23 2 0 0 0 0 24 19 1 0 0 0 0 25 20 1 0 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 24 28 1 1 0 0 0 24 29 1 0 0 0 0 25 29 1 0 0 0 0 25 30 1 6 0 0 0 M END " f 0 21 6 0 0 0 6 NA 3 3 InChI=1S/C27H44O3/c1-17(2)25(29)13-8-18(3)23-11-12-24-20(7-6-14-27(23,24)5)9-10-21-15-22(28)16-26(30)19(21)4/h9-10,17-18,22-26,28-30H,4,6-8,11-16H2,1-3,5H3/b20-9+,21-10-/t18-,22-,23-,24+,25-,26+,27-/m1/s1 CC(C)[C@H](O)CC[C@@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C 16 BJYLYJCXYAMOFT-RSFVBTMBSA-N 4479 C14H9ClN2O3S 320.75 4728 2.3 -4.53 120210-48-2 83.63 0 tenidap " -INDIGO-08151712132D 21 23 0 0 0 0 0 0 0 0999 V2000 1.7851 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4402 -4.9541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1034 -4.9541 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1720 -5.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3409 -5.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.6234 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 12 17 1 0 0 0 0 13 14 2 0 0 0 0 15 18 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 M END " f 10 0 4 0 1 2 1 NA 5 2 InChI=1S/C14H9ClN2O3S/c15-7-3-4-9-8(6-7)11(13(19)17(9)14(16)20)12(18)10-2-1-5-21-10/h1-6,18H,(H2,16,20)/b12-11- NC(=O)N1C(=O)\C(=C(/O)C2=CC=CS2)C2=C1C=CC(Cl)=C2 19 LXIKEPCNDFVJKC-QXMHVHEDSA-N 4490 C18H23N 253.389 4737 4.24 -4.67 13957-55-6 3.24 0 trimethyldiphenylpropylamine " -INDIGO-08151712132D 19 20 0 0 0 0 0 0 0 0999 V2000 0.0000 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 12 18 2 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 15 19 1 0 0 0 0 M END " f 12 6 0 0 0 0 5 NA 1 0 InChI=1S/C18H23N/c1-15(19(2)3)14-18(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15,18H,14H2,1-3H3 CC(CC(C1=CC=CC=C1)C1=CC=CC=C1)N(C)C 12 NSHMKXVHJBBKTN-UHFFFAOYSA-N 4491 4738 25301-02-4 tyloxapol non-ionic detergent with surface-active properties; incompatible with metals; surfactant also used in inhalation therapy; N1 is from CA Vol 90 Form Index; N1 in Chemline is same as synonym 8 f NA 4481 C28H42O25 778.619 4729 -7.09 -1.27 53008-15-4 372.11 3 tetragalacturonic acid hydroxymethylester " -INDIGO-08151712132D 56 59 0 0 0 0 0 0 0 0999 V2000 0.0000 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.2120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 -3.2120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4310 -3.6235 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7145 -2.3870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -3.6235 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4310 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -1.9735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4269 -1.9735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4269 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.2120 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7165 -4.8620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -4.8620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.3870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4310 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.3870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8578 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -2.3870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0102 -1.1362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -2.3870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2888 -1.9735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5743 -3.2120 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5723 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2847 -1.9735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2888 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0033 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 -3.6235 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2847 -3.6235 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2847 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -2.3870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5743 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0033 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0033 -3.2120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2888 -4.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2847 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -3.2120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7157 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7177 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -4.8620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5703 -4.8620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7157 -3.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7157 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.5620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -1.5620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 1 0 0 0 2 1 1 1 0 0 0 2 4 1 0 0 0 0 5 2 1 0 0 0 0 3 6 1 0 0 0 0 7 3 1 0 0 0 0 3 54 1 6 0 0 0 4 8 1 1 0 0 0 4 9 1 0 0 0 0 5 10 1 1 0 0 0 11 5 1 0 0 0 0 12 6 1 0 0 0 0 7 13 1 1 0 0 0 14 7 1 0 0 0 0 8 15 1 0 0 0 0 8 16 2 0 0 0 0 17 9 1 0 0 0 0 17 11 1 0 0 0 0 11 18 1 6 0 0 0 12 19 1 6 0 0 0 20 12 1 0 0 0 0 20 14 1 0 0 0 0 14 21 1 6 0 0 0 15 22 1 0 0 0 0 17 23 1 6 0 0 0 19 24 1 0 0 0 0 19 25 2 0 0 0 0 20 26 1 6 0 0 0 27 23 1 6 0 0 0 24 28 1 0 0 0 0 29 26 1 6 0 0 0 30 27 1 0 0 0 0 27 31 1 0 0 0 0 27 56 1 1 0 0 0 29 32 1 0 0 0 0 29 33 1 0 0 0 0 29 55 1 1 0 0 0 30 34 1 6 0 0 0 30 35 1 0 0 0 0 31 36 1 6 0 0 0 31 37 1 0 0 0 0 38 32 1 0 0 0 0 33 39 1 6 0 0 0 33 40 1 0 0 0 0 34 41 1 0 0 0 0 34 42 2 0 0 0 0 43 35 1 0 0 0 0 37 43 1 0 0 0 0 37 44 1 1 0 0 0 38 45 1 1 0 0 0 46 38 1 0 0 0 0 40 46 1 0 0 0 0 40 47 1 1 0 0 0 41 48 1 0 0 0 0 43 49 1 1 0 0 0 45 50 1 0 0 0 0 45 51 2 0 0 0 0 46 52 1 1 0 0 0 50 53 1 0 0 0 0 M END " f 0 24 4 0 0 4 14 NA 25 10 InChI=1S/C28H42O25/c1-43-22(39)17-6(30)5(29)11(35)26(51-17)49-15-8(32)13(37)28(53-19(15)24(41)45-3)50-16-9(33)12(36)27(52-20(16)25(42)46-4)48-14-7(31)10(34)21(38)47-18(14)23(40)44-2/h5-21,26-38H,1-4H3/t5-,6+,7+,8+,9+,10+,11+,12+,13+,14+,15+,16+,17-,18-,19-,20-,21-,26-,27-,28-/m0/s1 COC(=O)[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]3[C@H](O)[C@@H](O)[C@@H](O[C@@H]4[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]4C(=O)OC)O[C@@H]3C(=O)OC)O[C@@H]2C(=O)OC)[C@H](O)[C@@H](O)[C@H]1O 24 PHKOCTCUZMQEOT-LRVJTQDXSA-N 4492 4739 1404-88-2 tyrothricin A polypeptide antibiotic mixture obtained from Bacillus brevis. It consists of a mixture of three tyrocidines (60%) and several gramicidins (20%) and is very toxic to blood, liver, kidneys, meninges, and the olfactory apparatus. It is used topically. f NA 4483 C27H33NO10S 563.62 4731 -0.89 -3.21 602-41-5 164.01 2 thiocolchicoside " -INDIGO-08151712132D 39 42 0 0 0 0 0 0 0 0999 V2000 -1.4310 -1.9755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -2.3891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -2.3891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -3.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -3.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -3.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7063 -2.3891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -4.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -3.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7063 -3.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -4.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7083 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4207 -1.9755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1321 -5.2326 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7237 -5.2326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8497 -3.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3009 -5.2326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1352 -2.3891 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8384 -5.6584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5528 -5.2326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8497 -4.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1352 -3.2141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8476 -1.9755 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8384 -6.4834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0155 -5.9164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5642 -4.8744 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8476 -3.6256 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8476 -1.1505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5642 -2.3891 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5528 -6.8949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1239 -6.8949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2786 -4.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8476 -4.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5642 -3.2141 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2786 -1.9755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5621 -4.8641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2786 -3.6256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 16 10 1 0 0 0 0 10 17 2 0 0 0 0 11 18 1 0 0 0 0 13 19 1 0 0 0 0 16 19 1 0 0 0 0 16 21 1 6 0 0 0 17 22 1 0 0 0 0 18 23 2 0 0 0 0 20 15 1 1 0 0 0 20 24 1 0 0 0 0 25 20 1 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 22 27 2 0 0 0 0 23 28 1 0 0 0 0 29 24 1 0 0 0 0 25 30 1 6 0 0 0 31 25 1 0 0 0 0 26 32 1 0 0 0 0 26 33 2 0 0 0 0 28 34 1 0 0 0 0 29 35 1 1 0 0 0 36 29 1 0 0 0 0 31 36 1 0 0 0 0 31 37 1 1 0 0 0 35 38 1 0 0 0 0 36 39 1 6 0 0 0 M END " used in combination with glafenine and meprobamate to tranquilize patients undergoing hysterosalpingography; structure f 6 13 8 0 0 2 7 NA 11 5 InChI=1S/C27H33NO10S/c1-12(30)28-16-7-5-13-9-18(37-27-24(34)23(33)22(32)19(11-29)38-27)25(35-2)26(36-3)21(13)14-6-8-20(39-4)17(31)10-15(14)16/h6,8-10,16,19,22-24,27,29,32-34H,5,7,11H2,1-4H3,(H,28,30)/t16-,19+,22+,23-,24+,27+/m0/s1 COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2CC[C@H](NC(C)=O)C3=CC(=O)C(SC)=CC=C3C2=C1OC 24 LEQAKWQJCITZNK-AXHKHJLKSA-N 4561 C26H23FIN5O4 615.404 4802 4.68 -4.3 871700-17-3 102.06 1 trametinib 2 -metinib " -INDIGO-08151712132D 37 41 0 0 0 0 0 0 0 0999 V2000 -0.4115 -6.3728 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4115 -4.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1280 -6.7843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3009 -4.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1259 -4.4587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8404 -6.3728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1280 -7.6093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3009 -3.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0133 -4.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8404 -4.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1259 -3.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8404 -5.5478 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5569 -6.7843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8404 -8.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0133 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4115 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0133 -5.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7258 -4.4587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8404 -3.2140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5569 -7.6093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7258 -3.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0133 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4115 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4402 -4.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2714 -8.0228 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2.4402 -3.2140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2968 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7258 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2714 -4.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8558 -5.5847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2968 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7258 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4176 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0133 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1321 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8465 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1321 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 8 15 1 0 0 0 0 8 16 2 0 0 0 0 9 17 2 0 0 0 0 9 18 1 0 0 0 0 11 16 1 0 0 0 0 11 19 2 0 0 0 0 13 20 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 18 21 1 0 0 0 0 18 24 1 0 0 0 0 20 25 1 0 0 0 0 21 26 2 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 24 29 1 0 0 0 0 24 30 1 0 0 0 0 27 31 1 0 0 0 0 28 32 2 0 0 0 0 29 30 1 0 0 0 0 31 33 1 0 0 0 0 31 34 2 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 M END " a reversible inhibitor of mitogen-activated extracellular signal-regulated kinase 1 (MEK1) and MEK2 activation and of MEK1 and MEK2 kinase activity. MEK proteins are upstream regulators of the extracellular signal-related kinase (ERK) pathway, which promotes cellular proliferation f 12 6 8 0 2 4 5 NA 9 2 InChI=1S/C26H23FIN5O4/c1-13-22-21(23(31(3)24(13)35)30-20-10-7-15(28)11-19(20)27)25(36)33(17-8-9-17)26(37)32(22)18-6-4-5-16(12-18)29-14(2)34/h4-7,10-12,17,30H,8-9H2,1-3H3,(H,29,34) CN1C(=O)C(C)=C2N(C(=O)N(C3CC3)C(=O)C2=C1NC1=C(F)C=C(I)C=C1)C1=CC(NC(C)=O)=CC=C1 31 1 LIRYPHYGHXZJBZ-UHFFFAOYSA-N ONP 4484 C8H14O2S2 206.32 4732 2.39 -2.96 1077-28-7 37.3 0 thioctic acid 3 " -INDIGO-08151712132D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.7620 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4769 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6678 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7453 -2.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1324 -1.4687 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3827 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5770 -2.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8146 -1.9747 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0976 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8125 -1.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0976 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END " An octanoic acid bridged with two sulfurs so that it is sometimes also called a pentanoic acid in some naming schemes. It is biosynthesized by cleavage of LINOLEIC ACID and is a coenzyme of oxoglutarate dehydrogenase (KETOGLUTARATE DEHYDROGENASE COMPLEX). It is used in DIETARY SUPPLEMENTS. f 0 7 1 0 0 1 5 NA 2 1 InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10) OC(=O)CCCCC1CCSS1 5 3 AGBQKNBQESQNJD-UHFFFAOYSA-N 4485 C9H9HgNaO2S 404.81 4733 54-64-8 thiomersal -mer- An ethylmercury-sulfidobenzoate that has been used as a preservative in VACCINES; ANTIVENINS; and OINTMENTS. It was formerly used as a topical antiseptic. It degrades to ethylmercury and thiosalicylate. f NA 4486 C7H4ClNOS 185.63 4734 1.32 -2.4 70-10-0 29.1 0 ticlatone " -INDIGO-08151712132D 11 12 0 0 0 0 0 0 0 0999 V2000 2.0779 -2.5569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4965 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0655 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4965 -1.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0655 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6469 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7820 -0.7370 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6469 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3634 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3634 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0779 -0.7370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 M END " f 6 0 1 0 1 1 0 NA 2 1 InChI=1S/C7H4ClNOS/c8-4-1-2-5-6(3-4)11-9-7(5)10/h1-3H,(H,9,10) ClC1=CC2=C(C=C1)C(=O)NS2 11 POPOYOKQQAEISW-UHFFFAOYSA-N 4487 C11H21N5O6S 351.38 4735 30986-62-0 125.22 tidiacic arginine f NA 4489 C22H30O3 342.479 4736 3.54 -4.26 74513-62-5 54.37 0 trimegestone -gest- " -INDIGO-08151712132D 27 30 0 0 0 0 0 0 0 0999 V2000 1.0666 -2.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0666 -3.3840 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0666 -4.2151 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7810 -2.9663 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3542 -2.9663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -4.6307 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4934 -4.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4955 -2.5549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4934 -3.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -3.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -4.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -5.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4955 -1.5620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0666 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -4.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -5.8774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2100 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4955 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -5.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7831 -4.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7831 -5.8774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4955 -4.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4955 -5.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2100 -5.8733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -3.8057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0666 -5.0401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 27 1 6 0 0 0 4 8 1 1 0 0 0 4 9 1 6 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 26 1 1 0 0 0 7 10 1 0 0 0 0 14 8 1 0 0 0 0 8 15 2 0 0 0 0 11 12 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 1 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 17 20 1 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 M END " ligand for progesterone receptor f 0 16 6 0 0 2 2 NA 3 1 InChI=1S/C22H30O3/c1-13(23)20(25)22(3)11-9-19-18-6-4-14-12-15(24)5-7-16(14)17(18)8-10-21(19,22)2/h12-13,18-19,23H,4-11H2,1-3H3/t13-,18+,19-,21-,22+/m0/s1 C[C@H](O)C(=O)[C@@]1(C)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3CC[C@]12C 22 JUNDJWOLDSCTFK-MTZCLOFQSA-N 4494 C32H31BrN2O2 555.516 4741 7.25 -6.46 843663-66-1 45.59 2 bedaquiline 1 " -INDIGO-08151712132D 38 42 0 0 0 0 0 0 0 0999 V2000 1.5711 -1.8817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5711 -2.7067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2855 -3.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.7067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.8817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2855 -1.4692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7145 -3.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4290 -2.7067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4290 -1.8817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7145 -1.4692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1409 -3.1178 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1409 -3.9399 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9659 -3.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5534 -2.4033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3784 -3.8323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2034 -3.8323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6159 -3.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2034 -2.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3784 -2.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8529 -4.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8529 -5.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5649 -5.5842 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3159 -3.9399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7284 -4.6544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9034 -4.6544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4909 -5.3689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9034 -6.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7284 -6.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1409 -5.3689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4909 -3.9399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6659 -3.9399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2534 -4.6544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6659 -5.3689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2769 -5.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5649 -6.4064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1409 -1.4707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8591 -3.1178 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.1409 -0.6485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 1 2 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 1 0 0 0 14 11 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 13 2 0 0 0 0 12 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 1 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 24 2 0 0 0 0 25 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 26 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 9 36 1 0 0 0 0 2 37 1 0 0 0 0 36 38 1 0 0 0 0 M END " Bedaquiline is a diarylquinoline antimycobacterial drug that inhibits mycobacterial ATP (adenosine 5'-triphosphate) synthase, by binding to subunit c of the enzyme that is essential for the generation of energy in M. tuberculosis. f 25 7 0 0 1 0 8 NA 4 1 InChI=1S/C32H31BrN2O2/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3/h4-17,20-21,30,36H,18-19H2,1-3H3/t30-,32-/m1/s1 COC1=NC2=C(C=C(Br)C=C2)C=C1[C@@H](C1=CC=CC=C1)[C@@](O)(CCN(C)C)C1=CC=CC2=C1C=CC=C2 28 1 QUIJNHUBAXPXFS-XLJNKUFUSA-N ONP 4495 C110H168N37O42S5 2841.07 4742 11056-06-7 688.97 bleomycin 16 -mycin A complex of related glycopeptide antibiotics from Streptomyces verticillus consisting of bleomycin A2 and B2. It inhibits DNA metabolism and is used as an antineoplastic, especially for solid tumors. f NA 9 4614 C990H1528N262O300S7 22125.07 4848 12629-01-5 9147.67 somatropin 40 A 191-amino acid polypeptide hormone secreted by the human adenohypophysis (PITUITARY GLAND, ANTERIOR), also known as GH or somatotropin. Synthetic growth hormone, termed somatropin, has replaced the natural form in therapeutic usage such as treatment of dwarfism in children with growth hormone deficiency. f NA 11 4562 C22H27NO 321.464 4803 4.08 -4.48 57734-69-7 23.47 0 sequifenadine " -INDIGO-08151712132D 25 28 0 0 0 0 0 0 0 0999 V2000 -0.1447 -2.3361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6515 -2.5504 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3590 -1.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7281 -2.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8614 -3.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2392 -1.9627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1551 -1.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2244 -0.9566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5153 -3.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5257 -2.7067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6590 -3.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4911 -3.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0368 -2.1726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3694 -0.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0116 -0.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2867 -3.9169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0987 -4.3005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1091 -3.2901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2467 -2.9702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4288 -2.4447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7860 0.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8948 -4.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0213 -1.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4387 -1.7528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0681 -3.1337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 2 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 2 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 2 0 0 0 0 15 21 1 0 0 0 0 17 22 2 0 0 0 0 18 22 1 0 0 0 0 8 23 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 1 0 0 0 M END " f 12 10 0 0 0 0 3 NA 2 1 InChI=1S/C22H27NO/c1-16-7-3-5-9-19(16)22(24,20-10-6-4-8-17(20)2)21-15-23-13-11-18(21)12-14-23/h3-10,18,21,24H,11-15H2,1-2H3/t21-/m1/s1 CC1=CC=CC=C1C(O)([C@@H]1CN2CCC1CC2)C1=C(C)C=CC=C1 21 OXDOWGVJMITMJL-OAQYLSRUSA-N 4496 C9H12N2O3 196.206 4743 0.7 -1.3 2373-84-4 75.27 0 etallobarbital -barb- " -INDIGO-08151712132D 14 14 0 0 0 0 0 0 0 0999 V2000 -0.7165 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 10 13 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 M END " f 0 4 5 0 0 3 3 NA 5 2 InChI=1S/C9H12N2O3/c1-3-5-9(4-2)6(12)10-8(14)11-7(9)13/h3H,1,4-5H2,2H3,(H2,10,11,12,13,14) CCC1(CC=C)C(=O)NC(=O)NC1=O 10 QPADNTZLUBYNEN-UHFFFAOYSA-N 4497 4744 148465-45-6 crofelemer 1 -mer an antisecretory antidiarrheal f NA 1 4500 C230H305N67Na19O122P19S19 7594.76 4747 629167-92-6 2603.2 mipomersen 1 -rsen an antisense oligonucleotide that binds apolipoprotein B mRNA and inhibits expression of apoB f NA 1 4517 C6H7AlO8 234.096 4762 15930-12-8 aluminium acetotartrate f NA 4518 C2H6AlNO4 135.055 4763 13682-92-3 aluminium glycinate f NA 4519 C18H12AlN3O6 393.291 4764 1976-28-9 53.02 aluminium nicotinate nico- f NA 4522 C3H6AuNaO4S2 390.15 4767 27279-43-2 aurotioprol f NA 4523 C12H10O 170.211 4768 3.06 -2.7 90-43-7 20.23 0 biphenylol " -INDIGO-08151712132D 13 14 0 0 0 0 0 0 0 0999 V2000 -2.5634 -0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2779 -1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2779 -1.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5634 -2.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8489 -1.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8489 -1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1345 -0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4200 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1345 0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4200 -1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2945 -0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2945 0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5634 0.2357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 9 7 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 1 13 1 0 0 0 0 M END " f 12 0 0 0 0 0 1 NA 1 1 InChI=1S/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H OC1=C(C=CC=C1)C1=CC=CC=C1 12 LLEMOWNGBBNAJR-UHFFFAOYSA-N 4524 C17H18N2OS 298.4 4769 2.94 -3.99 63834-04-8 23.55 0 dimethylaminopropionylphenothiazine " -INDIGO-08151712132D 21 23 0 0 0 0 0 0 0 0999 V2000 0.0020 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -1.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -4.8620 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 13 15 1 0 0 0 0 13 18 2 0 0 0 0 14 19 1 0 0 0 0 16 20 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 21 2 0 0 0 0 M END " t 12 4 1 0 0 1 2 NA 3 0 InChI=1S/C17H18N2OS/c1-12(18(2)3)17(20)19-13-8-4-6-10-15(13)21-16-11-7-5-9-14(16)19/h4-12H,1-3H3 CC(N(C)C)C(=O)N1C2=CC=CC=C2SC2=C1C=CC=C2 18 POZJNEBUHLZROM-UHFFFAOYSA-N 4525 C11H14O4 210.229 4770 1.62 -1.63 39589-98-5 52.6 0 dimethylcarbate " -INDIGO-08151712132D 15 16 0 0 0 0 0 0 0 0999 V2000 0.3562 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.9734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7851 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -2.7984 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0707 -1.5620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3562 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.2120 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7820 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -2.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -4.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 5 1 0 0 0 0 4 1 1 1 0 0 0 6 4 1 0 0 0 0 4 7 1 0 0 0 0 6 8 1 1 0 0 0 9 6 1 0 0 0 0 7 10 1 6 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 10 1 6 0 0 0 9 14 1 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 M END " f 0 7 4 0 0 2 4 NA 4 0 InChI=1S/C11H14O4/c1-14-10(12)8-6-3-4-7(5-6)9(8)11(13)15-2/h3-4,6-9H,5H2,1-2H3/t6-,7+,8-,9+ COC(=O)[C@H]1[C@@H]2C[C@@H](C=C2)[C@H]1C(=O)OC 12 VGQLNJWOULYVFV-SPJNRGJMSA-N 4549 C42H60O4 628.938 4793 56575-23-6 29.46 nabiximols -nab- Compounds having the cannabinoid structure. They were originally extracted from Cannabis sativa L. The most pharmacologically active constituents are TETRAHYDROCANNABINOL; CANNABINOL; and CANNABIDIOL. f NA 4550 C491H701N97O87 9354.601 4794 1405-97-6 548.99 gramicidin 5 -cidin A group of peptide antibiotics from BACILLUS brevis. Gramicidin C or S is a cyclic, ten-amino acid polypeptide and gramicidins A, B, D are linear. Gramicidin is one of the two principal components of TYROTHRICIN. f NA 5 4552 B4Na2O7 201.21 4795 1330-43-4 107.95 sodium borate 3 see also sodium borate f NA 3 4553 C3H5NaO2 96.061 4796 137-40-6 40.13 sodium propionate was term of propionic acid (1986-2006) f NA 4555 NNaO2 68.995 4797 7632-00-0 52.49 sodium nitrite 2 -nit- Nitrous acid sodium salt. Used in many industrial processes, in meat curing, coloring, and preserving, and as a reagent in ANALYTICAL CHEMISTRY TECHNIQUES. It is used therapeutically as an antidote in cyanide poisoning. The compound is toxic and mutagenic and will react in vivo with secondary or tertiary amines thereby producing highly carcinogenic nitrosamines. f NA 2 4526 C10H10O4 194.186 4771 1.56 -2.25 131-11-3 52.6 0 dimethylphthalate " -INDIGO-08151712132D 14 14 0 0 0 0 0 0 0 0999 V2000 0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 M END " used as plasticizer in computer mouse; structure f 6 2 2 0 0 2 4 NA 4 0 InChI=1S/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3 COC(=O)C1=C(C=CC=C1)C(=O)OC 10 NIQCNGHVCWTJSM-UHFFFAOYSA-N 4527 C18H19NO5 329.352 4772 3.1 -2.88 39961-59-6 60.39 0 dipiperonylaminoethanol " -INDIGO-08151712132D 24 27 0 0 0 0 0 0 0 0999 V2000 -0.3562 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4995 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4995 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -3.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 15 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 24 1 0 0 0 0 M END " f 12 6 0 0 0 0 6 NA 6 1 InChI=1S/C18H19NO5/c20-6-5-19(9-13-1-3-15-17(7-13)23-11-21-15)10-14-2-4-16-18(8-14)24-12-22-16/h1-4,7-8,20H,5-6,9-12H2 OCCN(CC1=CC2=C(OCO2)C=C1)CC1=CC2=C(OCO2)C=C1 20 MGIZPPBLEKKZPZ-UHFFFAOYSA-N 4528 C9H10O3 166.176 4773 2.51 -1.82 120-47-8 46.53 0 ethyl hydroxybenzoate " -INDIGO-08151712132D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.5304 0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2448 -0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2448 -0.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5304 -1.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1841 -0.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1841 -0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9593 -1.3848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8986 0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8986 1.0902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6131 -0.1473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3275 0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0420 -0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 M END " f 6 2 1 0 0 1 3 NA 3 1 InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3 CCOC(=O)C1=CC=C(O)C=C1 8 NUVBSKCKDOMJSU-UHFFFAOYSA-N 4529 C8H18O2 146.23 4774 1.26 -0.48 94-96-2 40.46 0 etohexadiol " -INDIGO-08151712132D 10 9 0 0 0 0 0 0 0 0999 V2000 -1.4143 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6998 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4143 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0147 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6998 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7291 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0147 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4436 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7291 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1288 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 3 10 1 0 0 0 0 M END " insect repellent, moderately irritating to eyes, mucous membranes, but not to skin; RN given refers to cpd without isomeric designation; structure f 0 8 0 0 0 0 5 NA 2 2 InChI=1S/C8H18O2/c1-3-5-8(10)7(4-2)6-9/h7-10H,3-6H2,1-2H3 CCCC(O)C(CC)CO 0 RWLALWYNXFYRGW-UHFFFAOYSA-N 4530 C5H13FNO 121.165 4775 -4.69 -1.72 475572-73-7 20.23 fluoromethylcholine (18F) " -INDIGO-08151712132D 8 7 0 0 0 0 0 0 0 0999 V2000 -4.3607 -0.0589 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.5357 -0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7107 -0.0589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8857 -0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7107 0.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7107 -0.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0607 -0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2357 -0.0589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 M CHG 1 3 1 M ISO 1 1 18 M END " f 0 5 0 0 1 0 3 NA 2 1 InChI=1S/C5H13FNO/c1-7(2,5-6)3-4-8/h8H,3-5H2,1-2H3/q+1/i6-1 C[N+](C)(C[18F])CCO 0 PBVFROWIWWGIFK-KWCOIAHCSA-N 4532 C119H174N4O38 2268.691 4776 11121-32-7 354.78 mepartricin -tricin Polyene macrolide antibiotic with unknown composition. It is obtained from Streptomyces aureofaciens. It is used as an antifungal agent, an antiprotozoal agent, and in the treatment of BENIGN PROSTATIC HYPERTROPHY. f NA 4565 C724H1147N203O206S9 16279.9 4804 162394-19-6 6730.23 palifermin 1 -fermin A fibroblast growth factor that is a specific mitogen for EPITHELIAL CELLS. It binds a complex of HEPARAN SULFATE and FIBROBLAST GROWTH FACTOR RECEPTOR 2B. f 103 443 178 0 0 178 563 NA 409 234 1 4890 CrNa2O4 160.92 5106 10039-53-9 80.26 sodium chromate (51Cr) f NA 4891 C15H24O(C2H4O)n 5107 26027-38-3 nonoxinol 6 Nonionic surfactant mixtures varying in the number of repeating ethoxy (oxy-1,2-ethanediyl) groups. They are used as detergents, emulsifiers, wetting agents, defoaming agents, etc. Nonoxynol-9, the compound with 9 repeating ethoxy groups, is a spermatocide, formulated primarily as a component of vaginal foams and creams. f NA 6 4892 5108 108778-82-1 beractant 1 a bovine lung extract that contains mostly phospholipids; modified by the addition of dipalmitoylphosphatidylcholine, palmitic acid, and tripalmitin f NA 1 4898 GaN3O9 255.735 5115 13494-90-1 68.88 gallium nitrate 1 f NA 1 4615 C8H9AsBiNO6 499.063 4849 -1.51 -1.52 116-49-4 112.93 0 glycobiarsol " -INDIGO-08151712132D 17 17 0 0 0 0 0 0 0 0999 V2000 52.9913 52.3987 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 53.7057 51.9873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 54.4202 52.3987 0.0000 Bi 0 0 0 0 0 0 0 0 0 0 0 0 55.1346 51.9873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 52.5777 53.1132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 53.4027 53.1132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 52.2768 51.9873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.5624 52.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.8479 51.9873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.8479 51.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.5624 50.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.2768 51.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.1335 50.7487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 49.4190 51.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.7046 50.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.9901 51.1623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 49.4190 51.9873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 13 1 0 0 0 0 11 10 1 0 0 0 0 12 11 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 17 2 0 0 0 0 15 16 1 0 0 0 0 M END " f 6 1 1 0 0 1 5 NA 7 3 InChI=1S/C8H10AsNO5.Bi.O/c11-5-8(12)10-7-3-1-6(2-4-7)9(13,14)15;;/h1-4,11H,5H2,(H,10,12)(H2,13,14,15);;/q;+1;/p-1 OCC(=O)NC1=CC=C(C=C1)[As](O)(=O)O[Bi]=O 10 FATAHBJTOKXSDH-UHFFFAOYSA-M 4533 B2H4Na2O8 199.62 4777 10332-33-9 sodium perborate 2 f NA 2 4534 C53H84NO14P 990.222 4778 7.2 -6.09 572924-54-0 201.5 3 ridaforolimus -rolimus " -INDIGO-08151712132D 72 75 0 0 0 0 0 0 0 0999 V2000 -3.9323 -4.0428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2183 -4.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2183 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9303 -4.8693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5063 -3.2080 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9303 -3.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6443 -4.4581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9303 -5.7020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7841 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5063 -2.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9303 -2.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9303 -6.5266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2183 -6.1174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6422 -6.1174 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7841 -2.7968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0721 -3.2060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2183 -1.9621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2183 -6.9480 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3563 -5.7041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6422 -6.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3601 -3.6213 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5063 -7.3633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9303 -7.3633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3540 -3.2101 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3601 -4.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5063 -8.1940 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0680 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3540 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3519 -4.8693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2203 -8.6052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7943 -8.6093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7820 -3.2101 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0659 -4.4561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3519 -5.7000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9344 -8.1940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0803 -8.1981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7943 -9.4399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7820 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4981 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3621 -6.1112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0659 -6.1153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0823 -9.8553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4981 -1.9723 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2121 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0659 -6.9460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0823 -10.6860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4981 -1.1478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2121 -2.3856 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3499 -7.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7779 -7.3613 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3683 -11.1033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7841 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9262 -1.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 -6.9480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7779 -8.1920 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3499 -10.6860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6402 -2.3856 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.0639 -8.6052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4899 -8.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1826 -10.6860 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3542 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6402 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -2.7968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3499 -8.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2039 -8.1961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4899 -9.4379 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5549 -11.4204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7779 -9.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2039 -9.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5063 -4.0325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3540 -4.0346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2183 -7.7725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 8 4 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 70 1 6 0 0 0 6 11 1 0 0 0 0 8 12 1 1 0 0 0 8 13 1 0 0 0 0 14 8 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 17 1 0 0 0 0 18 13 1 0 0 0 0 14 19 1 1 0 0 0 14 20 1 0 0 0 0 21 16 1 1 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 18 72 1 1 0 0 0 20 23 1 0 0 0 0 24 21 1 0 0 0 0 21 25 1 0 0 0 0 21 71 1 1 0 0 0 26 22 1 0 0 0 0 24 27 1 0 0 0 0 24 28 1 6 0 0 0 25 29 1 0 0 0 0 26 30 1 1 0 0 0 26 31 1 0 0 0 0 29 33 2 0 0 0 0 34 29 1 0 0 0 0 30 35 1 0 0 0 0 31 36 1 0 0 0 0 31 37 2 0 0 0 0 32 27 1 1 0 0 0 32 38 1 0 0 0 0 32 39 1 0 0 0 0 34 40 1 1 0 0 0 34 41 1 0 0 0 0 37 42 1 0 0 0 0 43 38 1 0 0 0 0 39 44 1 0 0 0 0 41 45 2 0 0 0 0 42 46 2 0 0 0 0 43 47 1 1 0 0 0 48 43 1 0 0 0 0 48 44 1 0 0 0 0 45 49 1 0 0 0 0 50 45 1 0 0 0 0 46 51 1 0 0 0 0 47 52 1 0 0 0 0 48 53 1 6 0 0 0 50 54 1 1 0 0 0 55 50 1 0 0 0 0 51 56 2 0 0 0 0 53 57 1 0 0 0 0 55 58 1 6 0 0 0 55 59 1 0 0 0 0 60 56 1 0 0 0 0 57 61 1 0 0 0 0 57 62 1 0 0 0 0 57 63 2 0 0 0 0 58 64 1 0 0 0 0 59 65 2 0 0 0 0 66 59 1 0 0 0 0 60 67 1 6 0 0 0 60 68 1 0 0 0 0 66 68 1 0 0 0 0 66 69 1 6 0 0 0 M END " an mTOR inhibitor for the treatment of cancer f 0 40 13 0 0 5 8 NA 15 2 InChI=1S/C53H84NO14P/c1-32-18-14-13-15-19-33(2)44(63-8)30-40-23-21-38(7)53(61,67-40)50(58)51(59)54-25-17-16-20-41(54)52(60)66-45(35(4)28-39-22-24-43(46(29-39)64-9)68-69(11,12)62)31-42(55)34(3)27-37(6)48(57)49(65-10)47(56)36(5)26-32/h13-15,18-19,27,32,34-36,38-41,43-46,48-49,57,61H,16-17,20-26,28-31H2,1-12H3/b15-13+,18-14+,33-19+,37-27+/t32-,34-,35-,36-,38-,39+,40+,41+,43-,44+,45+,46-,48-,49+,53-/m1/s1 CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)OC)CC[C@H]1OP(C)(C)=O 32 BUROJSBIWGDYCN-GAUTUEMISA-N 4546 ClNaO 74.44 4790 7681-52-9 23.06 sodium hypochlorite 9 It is used as an oxidizing and bleaching agent and as a disinfectant. (From Grant & Hackh's Chemical Dictionary, 5th ed) f NA 9 4558 C24H33Cl2NO5 486.43 4799 3.19 -5.61 503068-34-6 91.18 0 vilanterol 5 -terol " -INDIGO-08151712132D 32 33 0 0 0 0 0 0 0 0999 V2000 4.2842 -1.9723 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5702 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2842 -1.1478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9982 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 -1.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9982 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7143 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7143 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4263 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7143 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4263 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0003 -4.8591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1404 -3.6213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7161 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4301 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1442 -2.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8582 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2863 -1.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0003 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7143 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7143 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4304 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0003 -0.7365 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.4304 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4304 -3.2101 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.1424 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1424 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 6 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 27 31 2 0 0 0 0 29 32 2 0 0 0 0 31 32 1 0 0 0 0 M END " Vilanterol is a long-acting beta2-adrenergic agonist. The clinical relevance of this in vitro finding is unknown. Although beta2-receptors are the predominant adrenergic receptors in bronchial smooth muscle and beta1-receptors are the predominant receptors in the heart, there are also beta2-receptors in the human heart comprising 10% to 50% of the total beta-adrenergic receptors. The precise function of these receptors has not been established, but they raise the possibility that even highly selective beta2-agonists may have cardiac effects. The pharmacologic effects of beta2-adrenergic agonist drugs, including vilanterol, are at least in part attributable to stimulation of intracellular adenyl cyclase, the enzyme that catalyzes the conversion of adenosine triphosphate (ATP) to cyclic-3',5'-adenosine monophosphate (cyclic AMP). Increased cyclic AMP levels cause relaxation of bronchial smooth muscle and inhibition of release of mediators of immediate hypersensitivity from cells, especially from mast cells. f 12 12 0 0 2 0 16 NA 6 4 InChI=1S/C24H33Cl2NO5/c25-21-6-5-7-22(26)20(21)17-32-13-12-31-11-4-2-1-3-10-27-15-24(30)18-8-9-23(29)19(14-18)16-28/h5-9,14,24,27-30H,1-4,10-13,15-17H2/t24-/m0/s1 OCC1=C(O)C=CC(=C1)[C@@H](O)CNCCCCCCOCCOCC1=C(Cl)C=CC=C1Cl 12 4 DAFYYTQWSAWIGS-DEOSSOPVSA-N ONP 2148 C6F14 338.044 3429 4.06 -3.95 355-42-0 0 perflexane perfl- " -INDIGO-08151712102D 20 19 0 0 0 0 0 0 0 0999 V2000 0.3585 -1.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -1.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -1.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7702 -2.5790 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 -2.5790 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -1.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 -0.7374 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7702 -0.7374 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7883 -1.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4851 -0.7374 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6596 -0.7374 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -1.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4851 -2.5790 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6596 -2.5790 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -1.4524 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2001 -2.5790 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3745 -2.5790 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -1.8641 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2001 -0.7374 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3745 -0.7374 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 M END " f 0 6 0 0 14 0 5 NA 0 0 InChI=1S/C6F14/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)20 FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 0 ZJIJAJXFLBMLCK-UHFFFAOYSA-N OFM 4560 C23H20F3N5O2S2 519.56 4801 4.76 -5.2 1195765-45-7 110.86 1 dabrafenib 2 -rafenib " -INDIGO-08151712132D 35 38 0 0 0 0 0 0 0 0999 V2000 0.1945 -3.2119 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1945 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5200 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9110 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7196 -2.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5200 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6254 -2.3869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9110 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9857 -3.4391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3726 -2.1617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1945 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3399 -1.9734 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8168 -3.4391 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2713 -3.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0563 -2.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7513 -1.2590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9263 -1.2590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0543 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5568 -3.4391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2713 -4.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7708 -2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0543 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7687 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1576 -3.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5568 -5.0891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4852 -2.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7708 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4852 -1.8424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3399 -3.6234 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7687 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7687 -1.1484 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4832 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8721 -3.4391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1576 -4.6756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4832 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 11 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 12 16 2 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 2 0 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 21 28 1 0 0 0 0 22 29 1 0 0 0 0 22 30 1 0 0 0 0 23 31 1 0 0 0 0 23 32 2 0 0 0 0 24 33 1 0 0 0 0 24 34 2 0 0 0 0 25 34 1 0 0 0 0 30 35 2 0 0 0 0 32 35 1 0 0 0 0 M END " Dabrafenib is an inhibitor of some mutated forms of BRAF kinases with in vitro IC50 values of 0.65, 0.5, and 1.84 nM for BRAF V600E, BRAF V600K, and BRAF V600D enzymes, respectively. Dabrafenib also inhibits wild-type BRAF and CRAF kinases with IC50 values of 3.2 and 5.0 nM, respectively, and other kinases such as SIK1, NEK11, and LIMK1 at higher concentrations. Some mutations in the BRAF gene, including those that result in BRAF V600E, can result in constitutively activated BRAF kinases that may stimulate tumor cell growth. Dabrafenib inhibits cell growth of various BRAF V600 mutation-positive tumors in vitro and in vivo. f 19 4 0 0 3 0 5 NA 7 2 InChI=1S/C23H20F3N5O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25/h4-11,31H,1-3H3,(H2,27,28,29) CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1 26 1 BFSMGDJOXZAERB-UHFFFAOYSA-N ONP 4900 C34H32ClFeN4O4 651.95 5117 16009-13-5 92.22 hemin 1 Chloro(7,12-diethenyl-3,8,13,17-tetramethyl-21H,23H-porphine-2,18-dipropanoato(4-)-N(21),N(22),N(23),N(24)) ferrate(2-) dihydrogen. f NA 1 4905 C6H9Fe2NaO13P2 485.752 5122 1332-96-3 120.39 ferric pyrophosphate citrate 4 f NA 2 4906 C36H80O10P4Tc 895.827 5123 127455-27-0 107.98 technetium Tc 99m tetrofosmin f NA 4585 C207H308N56O58S 4541.14 4821 39295-97-1 1836.25 seractide -actide " -INDIGO-08151712132D 323334 0 0 0 0 0 0 0 0999 V2000 40.5319 9.0799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 40.0745 9.7665 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39.3427 8.2877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.6960 8.1821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.5920 8.7630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.8539 10.0834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7499 10.6644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.0118 11.9848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9078 12.5657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1697 13.8861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.4379 12.4073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1635 10.2419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4316 8.7630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1114 7.1797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2090 4.9992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4904 2.9381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5880 0.7576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7323 1.1657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8299 -1.0149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1112 -3.0759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.2463 -4.9701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.9321 -6.3567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.9829 -8.2698 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.6687 -9.6563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.2159 -10.2296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.1362 -11.3200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.7688 -11.5590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.9130 -11.1509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 40.7526 -9.9760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 42.8969 -9.5679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 44.7365 -8.3930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 46.8807 -7.9849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 48.7203 -6.8100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 50.6575 -7.8158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 52.4971 -6.6409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 54.6414 -6.2328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 56.2740 -6.4718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 58.4820 -6.4359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 60.5256 -5.6693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 62.7079 -5.7158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 62.4307 -4.0893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.8853 8.9743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.7938 10.4003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.1597 11.1397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.2512 9.7137 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 38.0620 8.9215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.1534 7.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.4341 6.8617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.2574 6.9145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.6234 7.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.4467 7.7067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.9041 7.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.7274 7.0730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41.5381 6.2807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7148 6.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.9767 7.5483 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 37.7875 6.7561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.4153 8.8159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.5068 7.3898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6835 7.3370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.8727 8.1293 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 36.7813 9.5553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.3113 9.3968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0432 10.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5006 10.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1346 9.4496 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 34.9517 12.3017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4091 11.6151 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 33.9454 8.6574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5732 10.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6647 9.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8414 9.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4755 8.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6522 8.4461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.9329 7.8124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.0306 10.0306 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 32.9392 11.4566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4692 11.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6585 12.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2011 12.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4877 13.5506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8405 14.0623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.1539 13.6049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3767 12.8105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2925 11.3510 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 30.6078 10.4849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.7311 12.6186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8226 11.1925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2800 10.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1033 10.5588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5607 9.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1948 9.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3715 9.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9141 9.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1885 11.9320 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.0971 13.3580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6271 13.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8164 13.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6397 14.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0056 14.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8289 14.8368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.1948 15.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7374 16.2628 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0181 15.6290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.4504 13.2523 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 26.2612 12.4601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9805 13.0939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8890 14.5199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2550 15.2593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0682 15.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1877 16.2142 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.4483 16.5801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8718 15.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0725 16.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8497 16.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4262 17.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2255 17.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3464 13.8333 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 24.1572 13.0411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5294 10.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0720 11.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3527 11.0341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.2550 8.8159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6334 10.4003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8101 10.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4442 9.6081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6209 9.5553 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 27.5419 11.8263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9993 11.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7123 8.1293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2951 7.2992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9904 8.0659 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.1911 8.2701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1383 9.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9050 9.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7834 6.6521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9044 5.7659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7440 6.9407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4160 6.4130 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 26.5370 5.5268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2323 6.2935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0881 5.8854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.0020 3.5853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6974 4.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6398 3.7668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2834 1.5242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8183 3.4658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1230 2.6991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4328 2.3530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7950 2.1714 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 27.1463 3.9934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3300 4.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4671 1.6438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.9160 1.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3234 -1.2415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1973 -0.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5304 0.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4043 0.6380 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.9955 -1.7691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8118 -1.8886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6113 2.0519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.5253 -0.2482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8532 0.2795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3649 0.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1812 0.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6928 1.4543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.5091 1.3348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8137 0.5681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0208 1.9820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0369 0.3990 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.7090 -0.1286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6229 -2.4287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5020 -1.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9903 -2.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1740 -2.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6624 -2.7174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.8461 -2.5978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5414 -1.8312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.3344 -3.2450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3183 -1.6620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 27.4392 -2.5482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.1077 -4.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3341 -3.8702 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.6475 -4.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0003 -3.8160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2869 -3.0424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7427 -3.6302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.1585 -6.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5163 -3.9168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0199 -5.2568 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.4285 -5.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6549 -4.7301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5234 -6.5967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.8443 -7.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0270 -7.9366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6620 -7.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4356 -7.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0707 -7.1699 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.6184 -8.1767 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2534 -7.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4793 -6.9299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.8951 -9.3697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2529 -7.2165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7565 -8.5564 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 32.1651 -8.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3915 -8.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2600 -9.8964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5809 -10.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1722 -10.9963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3108 -11.8096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0844 -12.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2230 -12.9094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5880 -13.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7266 -14.2494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.8144 -13.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6758 -12.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8073 -10.4696 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 32.7195 -11.5695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.3199 -11.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0152 -10.4338 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 34.4564 -9.7367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9298 -9.1016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1631 -9.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8082 -11.8476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.2571 -12.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9292 -12.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2338 -13.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7222 -14.1477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.0501 -13.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.4408 -12.0867 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 36.5618 -12.9729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.0967 -11.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.8897 -12.4452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.5851 -11.6785 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 37.7921 -10.2646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.2410 -10.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.4247 -10.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.5456 -11.3899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42.0806 -9.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.8736 -10.8622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.6899 -10.9817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.9945 -11.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.4828 -12.3956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.8108 -11.8679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41.5689 -10.0955 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 41.7759 -8.6817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44.2248 -9.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.1039 -8.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.6155 -7.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.3109 -6.7401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44.4318 -7.6263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.4085 -8.9207 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 44.5295 -9.8069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46.0644 -7.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.8574 -9.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.6737 -9.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.9783 -10.1654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.4667 -10.8126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 47.7946 -10.2850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 45.5528 -8.5125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 45.7598 -7.0987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48.2087 -7.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.0877 -6.5710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.5994 -5.9238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47.3924 -7.3377 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 48.5133 -8.2239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 49.8412 -7.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.0482 -6.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.5366 -6.9296 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 49.3296 -8.3434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 51.9855 -7.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.8645 -6.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.3762 -5.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.0716 -4.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.2553 -4.8685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 51.5832 -4.3408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 51.1692 -7.1686 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 52.2901 -8.0548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 53.8251 -6.1133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.6181 -7.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.3134 -6.7604 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 53.5204 -5.3466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 55.9693 -5.7051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.8484 -4.8189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.3600 -4.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.0554 -3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.5670 -2.7579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.3833 -2.8774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.6880 -3.6441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.1763 -4.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.1530 -5.5856 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 56.4810 -5.0579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 57.7083 -6.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.0733 -6.6760 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 57.1261 -7.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.3594 -7.8039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.8328 -7.1689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.5698 -5.3360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 59.8906 -6.1959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.4748 -3.7561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.9784 -5.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.1170 -5.9093 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 60.3870 -4.8560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.6134 -4.5694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.0292 -7.0092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 61.9343 -5.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.4378 -6.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 62.2114 -7.0558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 62.3500 -7.8690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.7150 -8.3957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 63.1236 -8.1557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 61.2992 -5.9559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 61.7957 -4.6159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 63.2043 -4.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 64.1165 -5.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 64.7515 -4.9491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 64.6129 -4.1359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 65.2480 -3.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 66.0216 -3.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 66.1602 -4.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 65.5251 -5.2358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 63.3429 -5.1892 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 63.8393 -3.8492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 42 3 1 0 0 0 0 47 4 1 0 0 0 0 58 5 1 0 0 0 0 63 6 1 0 0 0 0 70 7 1 0 0 0 0 78 8 1 0 0 0 0 87 9 1 0 0 0 0 97 10 1 0 0 0 0 107 11 1 0 0 0 0 120 12 1 0 0 0 0 123 13 1 0 0 0 0 131 14 1 0 0 0 0 137 15 1 0 0 0 0 143 16 1 0 0 0 0 146 17 1 0 0 0 0 154 18 1 0 0 0 0 162 19 1 0 0 0 0 172 20 1 0 0 0 0 182 21 1 0 0 0 0 188 22 1 0 0 0 0 194 23 1 0 0 0 0 202 24 1 0 0 0 0 208 25 1 0 0 0 0 219 26 1 0 0 0 0 225 27 1 0 0 0 0 232 28 1 0 0 0 0 236 29 1 0 0 0 0 239 30 1 0 0 0 0 247 31 1 0 0 0 0 254 32 1 0 0 0 0 262 33 1 0 0 0 0 267 34 1 0 0 0 0 271 35 1 0 0 0 0 279 36 1 0 0 0 0 283 37 1 0 0 0 0 293 38 1 0 0 0 0 299 39 1 0 0 0 0 306 40 1 0 0 0 0 314 41 1 0 0 0 0 45 2 1 6 0 0 0 45 43 1 0 0 0 0 43 44 1 0 0 0 0 45 42 1 0 0 0 0 42 46 2 0 0 0 0 56 3 1 1 0 0 0 56 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 54 55 2 0 0 0 0 49 55 1 0 0 0 0 56 47 1 0 0 0 0 47 57 2 0 0 0 0 61 4 1 1 0 0 0 61 59 1 0 0 0 0 59 60 1 0 0 0 0 61 58 1 0 0 0 0 58 62 2 0 0 0 0 67 68 1 0 0 0 0 68 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 5 1 6 0 0 0 66 63 1 0 0 0 0 63 69 2 0 0 0 0 76 6 1 1 0 0 0 76 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 73 75 2 0 0 0 0 76 70 1 0 0 0 0 70 77 2 0 0 0 0 85 7 1 6 0 0 0 85 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 2 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 2 0 0 0 0 80 84 1 0 0 0 0 85 78 1 0 0 0 0 78 86 2 0 0 0 0 95 8 1 1 0 0 0 95 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 2 0 0 0 0 90 91 1 0 0 0 0 91 92 2 0 0 0 0 92 93 1 0 0 0 0 93 94 2 0 0 0 0 89 94 1 0 0 0 0 95 87 1 0 0 0 0 87 96 2 0 0 0 0 105 9 1 6 0 0 0 105 98 1 0 0 0 0 98 99 1 0 0 0 0 99100 1 0 0 0 0 100101 1 0 0 0 0 101102 1 0 0 0 0 102103 1 0 0 0 0 102104 2 0 0 0 0 105 97 1 0 0 0 0 97106 2 0 0 0 0 118 10 1 6 0 0 0 118108 1 0 0 0 0 108109 1 0 0 0 0 109110 2 0 0 0 0 110111 1 0 0 0 0 111112 1 0 0 0 0 112113 2 0 0 0 0 109113 1 0 0 0 0 113114 1 0 0 0 0 114115 2 0 0 0 0 115116 1 0 0 0 0 116117 2 0 0 0 0 112117 1 0 0 0 0 118107 1 0 0 0 0 107119 2 0 0 0 0 11121 1 0 0 0 0 121120 1 0 0 0 0 120122 2 0 0 0 0 128129 1 0 0 0 0 129124 1 0 0 0 0 124125 1 0 0 0 0 125126 1 0 0 0 0 126127 1 0 0 0 0 127 12 1 1 0 0 0 127123 1 0 0 0 0 123130 2 0 0 0 0 136131 2 0 0 0 0 132131 1 6 0 0 0 132133 1 0 0 0 0 133134 1 0 0 0 0 134135 1 0 0 0 0 135 13 1 0 0 0 0 132 13 1 0 0 0 0 140141 1 0 0 0 0 141138 1 0 0 0 0 141139 1 0 0 0 0 139 14 1 1 0 0 0 139137 1 0 0 0 0 137142 2 0 0 0 0 15144 1 0 0 0 0 144143 1 0 0 0 0 143145 2 0 0 0 0 151152 1 0 0 0 0 152147 1 0 0 0 0 147148 1 0 0 0 0 148149 1 0 0 0 0 149150 1 0 0 0 0 150 16 1 1 0 0 0 150146 1 0 0 0 0 146153 2 0 0 0 0 159160 1 0 0 0 0 160155 1 0 0 0 0 155156 1 0 0 0 0 156157 1 0 0 0 0 157158 1 0 0 0 0 158 17 1 6 0 0 0 158154 1 0 0 0 0 154161 2 0 0 0 0 170 18 1 1 0 0 0 170163 1 0 0 0 0 163164 1 0 0 0 0 164165 1 0 0 0 0 165166 1 0 0 0 0 166167 1 0 0 0 0 167168 1 0 0 0 0 167169 2 0 0 0 0 170162 1 0 0 0 0 162171 2 0 0 0 0 180 19 1 6 0 0 0 180173 1 0 0 0 0 173174 1 0 0 0 0 174175 1 0 0 0 0 175176 1 0 0 0 0 176177 1 0 0 0 0 177178 1 0 0 0 0 177179 2 0 0 0 0 180172 1 0 0 0 0 172181 2 0 0 0 0 187182 2 0 0 0 0 183182 1 6 0 0 0 183184 1 0 0 0 0 184185 1 0 0 0 0 185186 1 0 0 0 0 186 20 1 0 0 0 0 183 20 1 0 0 0 0 191192 1 0 0 0 0 192189 1 0 0 0 0 192190 1 0 0 0 0 190 21 1 1 0 0 0 190188 1 0 0 0 0 188193 2 0 0 0 0 199200 1 0 0 0 0 200195 1 0 0 0 0 195196 1 0 0 0 0 196197 1 0 0 0 0 197198 1 0 0 0 0 198 22 1 6 0 0 0 198194 1 0 0 0 0 194201 2 0 0 0 0 205206 1 0 0 0 0 206203 1 0 0 0 0 206204 1 0 0 0 0 204 23 1 1 0 0 0 204202 1 0 0 0 0 202207 2 0 0 0 0 217 24 1 6 0 0 0 217209 1 0 0 0 0 209210 1 0 0 0 0 210211 2 0 0 0 0 211212 1 0 0 0 0 212213 2 0 0 0 0 213214 1 0 0 0 0 213215 1 0 0 0 0 215216 2 0 0 0 0 210216 1 0 0 0 0 217208 1 0 0 0 0 208218 2 0 0 0 0 224219 2 0 0 0 0 220219 1 1 0 0 0 220221 1 0 0 0 0 221222 1 0 0 0 0 222223 1 0 0 0 0 223 25 1 0 0 0 0 220 25 1 0 0 0 0 230 26 1 6 0 0 0 230226 1 0 0 0 0 226227 1 0 0 0 0 227228 1 0 0 0 0 227229 2 0 0 0 0 230225 1 0 0 0 0 225231 2 0 0 0 0 233234 1 0 0 0 0 234 27 1 6 0 0 0 234232 1 0 0 0 0 232235 2 0 0 0 0 28237 1 0 0 0 0 237236 1 0 0 0 0 236238 2 0 0 0 0 245 29 1 6 0 0 0 245240 1 0 0 0 0 240241 1 0 0 0 0 241242 1 0 0 0 0 242243 1 0 0 0 0 242244 2 0 0 0 0 245239 1 0 0 0 0 239246 2 0 0 0 0 252 30 1 1 0 0 0 252248 1 0 0 0 0 248249 1 0 0 0 0 249250 1 0 0 0 0 249251 2 0 0 0 0 252247 1 0 0 0 0 247253 2 0 0 0 0 260 31 1 6 0 0 0 260255 1 0 0 0 0 255256 1 0 0 0 0 256257 1 0 0 0 0 257258 1 0 0 0 0 257259 2 0 0 0 0 260254 1 0 0 0 0 254261 2 0 0 0 0 265 32 1 1 0 0 0 265263 1 0 0 0 0 263264 1 0 0 0 0 265262 1 0 0 0 0 262266 2 0 0 0 0 268269 1 0 0 0 0 269 33 1 1 0 0 0 269267 1 0 0 0 0 267270 2 0 0 0 0 277 34 1 1 0 0 0 277272 1 0 0 0 0 272273 1 0 0 0 0 273274 1 0 0 0 0 274275 1 0 0 0 0 274276 2 0 0 0 0 277271 1 0 0 0 0 271278 2 0 0 0 0 280281 1 0 0 0 0 281 35 1 6 0 0 0 281279 1 0 0 0 0 279282 2 0 0 0 0 291 36 1 1 0 0 0 291284 1 0 0 0 0 284285 1 0 0 0 0 285286 2 0 0 0 0 286287 1 0 0 0 0 287288 2 0 0 0 0 288289 1 0 0 0 0 289290 2 0 0 0 0 285290 1 0 0 0 0 291283 1 0 0 0 0 283292 2 0 0 0 0 298293 2 0 0 0 0 294293 1 6 0 0 0 294295 1 0 0 0 0 295296 1 0 0 0 0 296297 1 0 0 0 0 297 37 1 0 0 0 0 294 37 1 0 0 0 0 303304 1 0 0 0 0 304300 1 0 0 0 0 304301 1 0 0 0 0 301302 1 0 0 0 0 302 38 1 1 0 0 0 302299 1 0 0 0 0 299305 2 0 0 0 0 312 39 1 6 0 0 0 312307 1 0 0 0 0 307308 1 0 0 0 0 308309 1 0 0 0 0 309310 1 0 0 0 0 309311 2 0 0 0 0 312306 1 0 0 0 0 306313 2 0 0 0 0 322 40 1 6 0 0 0 322315 1 0 0 0 0 315316 1 0 0 0 0 316317 2 0 0 0 0 317318 1 0 0 0 0 318319 2 0 0 0 0 319320 1 0 0 0 0 320321 2 0 0 0 0 316321 1 0 0 0 0 322314 1 0 0 0 0 314323 2 0 0 0 0 M END " f 41 117 49 0 0 49 145 NA 114 63 InChI=1S/C207H308N56O58S/c1-108(2)89-140(186(302)241-136(70-75-163(279)280)181(297)254-149(204(320)321)94-117-43-20-15-21-44-117)250-193(309)152-54-35-86-262(152)202(318)147(92-116-41-18-14-19-42-116)252-171(287)114(11)230-174(290)134(68-73-161(275)276)235-170(286)113(10)231-191(307)150(105-265)255-182(298)133(66-71-156(213)269)240-190(306)146(98-165(283)284)249-179(295)132(67-72-160(273)274)233-157(270)101-225-169(285)112(9)229-185(301)145(97-164(281)282)251-194(310)153-55-36-87-263(153)203(319)148(93-119-60-64-123(268)65-61-119)253-199(315)167(110(5)6)257-184(300)129(49-26-30-79-210)243-198(314)168(111(7)8)259-196(312)155-57-38-85-261(155)201(317)139(53-34-83-223-207(218)219)244-177(293)130(51-32-81-221-205(214)215)237-176(292)128(48-25-29-78-209)236-175(291)127(47-24-28-77-208)232-158(271)103-227-197(313)166(109(3)4)258-195(311)154-56-37-84-260(154)200(316)138(50-27-31-80-211)234-159(272)102-226-173(289)143(95-120-99-224-126-46-23-22-45-124(120)126)247-178(294)131(52-33-82-222-206(216)217)238-187(303)142(90-115-39-16-13-17-40-115)246-189(305)144(96-121-100-220-107-228-121)248-180(296)135(69-74-162(277)278)239-183(299)137(76-88-322-12)242-192(308)151(106-266)256-188(304)141(245-172(288)125(212)104-264)91-118-58-62-122(267)63-59-118/h13-23,39-46,58-65,99-100,107-114,125,127-155,166-168,224,264-268H,24-38,47-57,66-98,101-106,208-212H2,1-12H3,(H2,213,269)(H,220,228)(H,225,285)(H,226,289)(H,227,313)(H,229,301)(H,230,290)(H,231,307)(H,232,271)(H,233,270)(H,234,272)(H,235,286)(H,236,291)(H,237,292)(H,238,303)(H,239,299)(H,240,306)(H,241,302)(H,242,308)(H,243,314)(H,244,293)(H,245,288)(H,246,305)(H,247,294)(H,248,296)(H,249,295)(H,250,309)(H,251,310)(H,252,287)(H,253,315)(H,254,297)(H,255,298)(H,256,304)(H,257,300)(H,258,311)(H,259,312)(H,273,274)(H,275,276)(H,277,278)(H,279,280)(H,281,282)(H,283,284)(H,320,321)(H4,214,215,221)(H4,216,217,222)(H4,218,219,223)/t112-,113-,114-,125-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,166-,167-,168-/m0/s1 CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O 151 FHOCOBKCNJYXOP-OVLDLUHVSA-N 4703 C207H308N56O58S 4541.14 4931 9002-60-2 1836.25 corticotropin 1 " -INDIGO-08151712132D 323334 0 0 0 0 0 0 0 0999 V2000 40.5211 9.0715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 40.0637 9.7581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39.3319 8.2793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.6853 8.1737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.5812 8.7547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.8432 10.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7391 10.6560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.0011 11.9764 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8970 12.5574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1589 13.8777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.4271 12.3989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1527 10.2335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4209 8.7547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1006 7.1713 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1982 4.9908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4796 2.9297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5772 0.7492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7215 1.1573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8191 -1.0232 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1005 -3.0843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.2355 -4.9785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.9213 -6.3650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.9721 -8.2782 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.6579 -9.6647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.2051 -10.2380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.1254 -11.3284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.7580 -11.5674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.9022 -11.1592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 40.7418 -9.9844 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 42.8861 -9.5762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 44.7257 -8.4014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 46.8699 -7.9933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 48.7095 -6.8184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 50.6468 -7.8241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 52.4864 -6.6493 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 54.6306 -6.2412 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 56.2632 -6.4802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 58.4712 -6.4443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 60.5148 -5.6776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 62.6971 -5.7242 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 62.4199 -4.0977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.8745 8.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.7830 10.3919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.1489 11.1313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.2404 9.7053 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 38.0512 8.9131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.1427 7.4871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.4234 6.8533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.2467 6.9061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.6126 7.6455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.4359 7.6984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.8933 7.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.7166 7.0646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41.5274 6.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7041 6.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.9660 7.5399 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 37.7767 6.7477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.4046 8.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4960 7.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6727 7.3286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.8619 8.1209 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 36.7705 9.5469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.3005 9.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0324 10.8673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4898 10.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1239 9.4413 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 34.9409 12.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3983 11.6067 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 33.9346 8.6490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5625 10.7088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6539 9.2828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8306 9.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4647 8.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6414 8.4378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.9221 7.8040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.0198 10.0222 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 32.9284 11.4482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4584 11.2898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6477 12.0820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1903 12.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4769 13.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8297 14.0539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.1431 13.5965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3660 12.8021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2818 11.3426 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 30.5970 10.4765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.7204 12.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8118 11.1842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2692 10.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0925 10.5504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5499 9.8638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1840 9.1244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3607 9.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9033 9.7581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1777 11.9236 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.0863 13.3496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6163 13.1911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8056 13.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6289 14.0362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9948 14.7756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8181 14.8284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.1840 15.5678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7266 16.2544 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0073 15.6206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.4397 13.2439 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 26.2504 12.4517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9697 13.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8782 14.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2442 15.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0574 15.3895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1770 16.2058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.4375 16.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8610 15.9816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0617 16.1858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8389 16.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4154 17.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2147 17.3661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3356 13.8249 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 24.1464 13.0327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5186 10.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0612 11.6595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3419 11.0257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.2442 8.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6226 10.3919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7993 10.3391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4334 9.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6101 9.5469 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 27.5311 11.8179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9885 11.1313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7016 8.1209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2843 7.2909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9797 8.0575 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.1803 8.2617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1275 9.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8942 9.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7727 6.6437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8936 5.7575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7332 6.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4052 6.4046 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 26.5262 5.5184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2215 6.2851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0773 5.8770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9912 3.5769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6866 4.3436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6290 3.7585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2726 1.5159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8075 3.4574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1122 2.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4220 2.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7842 2.1630 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 27.1355 3.9851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3192 4.1046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4563 1.6354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.9052 1.2768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3126 -1.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1865 -0.7842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5196 0.1640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3935 0.6297 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.9847 -1.7775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8010 -1.8970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6005 2.0435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.5145 -0.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8424 0.2711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3541 0.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1704 0.7988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6820 1.4460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.4983 1.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8030 0.5597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0100 1.9736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0261 0.3906 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.6982 -0.1370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6121 -2.4371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4912 -1.5509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9795 -2.1981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1632 -2.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6516 -2.7257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.8353 -2.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5306 -1.8395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.3236 -3.2534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3075 -1.6704 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 27.4284 -2.5566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.0969 -4.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3233 -3.8786 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.6367 -4.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9895 -3.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2761 -3.0508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7319 -3.6386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.1477 -6.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5055 -3.9252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0091 -5.2651 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.4177 -5.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6441 -4.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5127 -6.6051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.8335 -7.4649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0162 -7.9450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6512 -7.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4249 -7.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0599 -7.1783 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.6076 -8.1850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2426 -7.6584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4685 -6.9383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.8843 -9.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2421 -7.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7457 -8.5648 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 32.1543 -8.3248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3807 -8.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2492 -9.9048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5701 -10.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1614 -11.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3000 -11.8179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0736 -12.1046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2122 -12.9178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5772 -13.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7158 -14.2578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.8036 -13.1579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6650 -12.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7965 -10.4780 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 32.7087 -11.5779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.3091 -11.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0044 -10.4422 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 34.4456 -9.7450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9190 -9.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1523 -9.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7974 -11.8560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.2463 -12.2146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9184 -12.7422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2230 -13.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7114 -14.1561 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.0393 -13.6284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.4300 -12.0950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 36.5510 -12.9813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.0859 -11.0397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.5743 -11.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.7813 -10.2730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.2302 -10.6316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.1092 -9.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.4139 -10.5121 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 40.5348 -11.3983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42.0698 -9.4567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.8628 -10.8706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.6791 -10.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.9837 -11.7568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.4721 -12.4040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.8000 -11.8763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41.5581 -10.1039 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 41.7651 -8.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44.2140 -9.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.0931 -8.1624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.6047 -7.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.3001 -6.7485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44.4210 -7.6347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.3977 -8.9291 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 44.5187 -9.8153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46.0536 -7.8737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.8466 -9.2876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.6629 -9.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.9676 -10.1738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.4559 -10.8210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47.7839 -10.2933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 45.5420 -8.5209 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 45.7490 -7.1071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48.1979 -7.4656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.0769 -6.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.5886 -5.9322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47.3816 -7.3461 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 48.5025 -8.2323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 49.8305 -7.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.0375 -6.2908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.5258 -6.9379 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 49.3188 -8.3518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 51.9747 -7.2965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.8538 -6.4103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.3654 -5.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.0608 -4.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.2445 -4.8769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 51.5724 -4.3492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 51.1584 -7.1770 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 52.2793 -8.0632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 53.8143 -6.1216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.6073 -7.5355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.3027 -6.7688 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 53.5097 -5.3549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 55.9585 -5.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.8376 -4.8273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.3493 -4.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.0446 -3.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.5563 -2.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.3726 -2.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.6772 -3.6524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.1656 -4.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.1423 -5.5940 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 56.4702 -5.0663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 57.6976 -6.1577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.0625 -6.6844 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 57.1153 -7.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.3487 -7.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.8220 -7.1773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.5590 -5.3444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 59.8798 -6.2043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.4640 -3.7645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.9676 -5.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.1062 -5.9177 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 60.3762 -4.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.6026 -4.5777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.0184 -7.0176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 61.9235 -5.4376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.4270 -6.7775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 62.2006 -7.0642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 62.3392 -7.8774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.7042 -8.4041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 63.1128 -8.1641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 61.2884 -5.9643 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 61.7849 -4.6243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 63.1935 -4.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 64.1057 -5.4842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 64.7407 -4.9575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 64.6022 -4.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 65.2372 -3.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 66.0108 -3.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 66.1494 -4.7175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 65.5143 -5.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 63.3321 -5.1976 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 63.8285 -3.8576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 42 3 1 0 0 0 0 47 4 1 0 0 0 0 58 5 1 0 0 0 0 63 6 1 0 0 0 0 70 7 1 0 0 0 0 78 8 1 0 0 0 0 87 9 1 0 0 0 0 97 10 1 0 0 0 0 107 11 1 0 0 0 0 120 12 1 0 0 0 0 123 13 1 0 0 0 0 131 14 1 0 0 0 0 137 15 1 0 0 0 0 143 16 1 0 0 0 0 146 17 1 0 0 0 0 154 18 1 0 0 0 0 162 19 1 0 0 0 0 172 20 1 0 0 0 0 182 21 1 0 0 0 0 188 22 1 0 0 0 0 194 23 1 0 0 0 0 202 24 1 0 0 0 0 208 25 1 0 0 0 0 219 26 1 0 0 0 0 225 27 1 0 0 0 0 232 28 1 0 0 0 0 235 29 1 0 0 0 0 239 30 1 0 0 0 0 247 31 1 0 0 0 0 254 32 1 0 0 0 0 262 33 1 0 0 0 0 267 34 1 0 0 0 0 271 35 1 0 0 0 0 279 36 1 0 0 0 0 283 37 1 0 0 0 0 293 38 1 0 0 0 0 299 39 1 0 0 0 0 306 40 1 0 0 0 0 314 41 1 0 0 0 0 45 2 1 6 0 0 0 45 43 1 0 0 0 0 43 44 1 0 0 0 0 45 42 1 0 0 0 0 42 46 2 0 0 0 0 56 3 1 1 0 0 0 56 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 54 55 2 0 0 0 0 49 55 1 0 0 0 0 56 47 1 0 0 0 0 47 57 2 0 0 0 0 61 4 1 1 0 0 0 61 59 1 0 0 0 0 59 60 1 0 0 0 0 61 58 1 0 0 0 0 58 62 2 0 0 0 0 67 68 1 0 0 0 0 68 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 5 1 6 0 0 0 66 63 1 0 0 0 0 63 69 2 0 0 0 0 76 6 1 1 0 0 0 76 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 73 75 2 0 0 0 0 76 70 1 0 0 0 0 70 77 2 0 0 0 0 85 7 1 6 0 0 0 85 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 2 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 2 0 0 0 0 80 84 1 0 0 0 0 85 78 1 0 0 0 0 78 86 2 0 0 0 0 95 8 1 1 0 0 0 95 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 2 0 0 0 0 90 91 1 0 0 0 0 91 92 2 0 0 0 0 92 93 1 0 0 0 0 93 94 2 0 0 0 0 89 94 1 0 0 0 0 95 87 1 0 0 0 0 87 96 2 0 0 0 0 105 9 1 6 0 0 0 105 98 1 0 0 0 0 98 99 1 0 0 0 0 99100 1 0 0 0 0 100101 1 0 0 0 0 101102 1 0 0 0 0 102103 1 0 0 0 0 102104 2 0 0 0 0 105 97 1 0 0 0 0 97106 2 0 0 0 0 118 10 1 6 0 0 0 118108 1 0 0 0 0 108109 1 0 0 0 0 109110 2 0 0 0 0 110111 1 0 0 0 0 111112 1 0 0 0 0 112113 2 0 0 0 0 109113 1 0 0 0 0 113114 1 0 0 0 0 114115 2 0 0 0 0 115116 1 0 0 0 0 116117 2 0 0 0 0 112117 1 0 0 0 0 118107 1 0 0 0 0 107119 2 0 0 0 0 11121 1 0 0 0 0 121120 1 0 0 0 0 120122 2 0 0 0 0 128129 1 0 0 0 0 129124 1 0 0 0 0 124125 1 0 0 0 0 125126 1 0 0 0 0 126127 1 0 0 0 0 127 12 1 1 0 0 0 127123 1 0 0 0 0 123130 2 0 0 0 0 136131 2 0 0 0 0 132131 1 6 0 0 0 132133 1 0 0 0 0 133134 1 0 0 0 0 134135 1 0 0 0 0 135 13 1 0 0 0 0 132 13 1 0 0 0 0 140141 1 0 0 0 0 141138 1 0 0 0 0 141139 1 0 0 0 0 139 14 1 1 0 0 0 139137 1 0 0 0 0 137142 2 0 0 0 0 15144 1 0 0 0 0 144143 1 0 0 0 0 143145 2 0 0 0 0 151152 1 0 0 0 0 152147 1 0 0 0 0 147148 1 0 0 0 0 148149 1 0 0 0 0 149150 1 0 0 0 0 150 16 1 1 0 0 0 150146 1 0 0 0 0 146153 2 0 0 0 0 159160 1 0 0 0 0 160155 1 0 0 0 0 155156 1 0 0 0 0 156157 1 0 0 0 0 157158 1 0 0 0 0 158 17 1 6 0 0 0 158154 1 0 0 0 0 154161 2 0 0 0 0 170 18 1 1 0 0 0 170163 1 0 0 0 0 163164 1 0 0 0 0 164165 1 0 0 0 0 165166 1 0 0 0 0 166167 1 0 0 0 0 167168 1 0 0 0 0 167169 2 0 0 0 0 170162 1 0 0 0 0 162171 2 0 0 0 0 180 19 1 6 0 0 0 180173 1 0 0 0 0 173174 1 0 0 0 0 174175 1 0 0 0 0 175176 1 0 0 0 0 176177 1 0 0 0 0 177178 1 0 0 0 0 177179 2 0 0 0 0 180172 1 0 0 0 0 172181 2 0 0 0 0 187182 2 0 0 0 0 183182 1 6 0 0 0 183184 1 0 0 0 0 184185 1 0 0 0 0 185186 1 0 0 0 0 186 20 1 0 0 0 0 183 20 1 0 0 0 0 191192 1 0 0 0 0 192189 1 0 0 0 0 192190 1 0 0 0 0 190 21 1 1 0 0 0 190188 1 0 0 0 0 188193 2 0 0 0 0 199200 1 0 0 0 0 200195 1 0 0 0 0 195196 1 0 0 0 0 196197 1 0 0 0 0 197198 1 0 0 0 0 198 22 1 6 0 0 0 198194 1 0 0 0 0 194201 2 0 0 0 0 205206 1 0 0 0 0 206203 1 0 0 0 0 206204 1 0 0 0 0 204 23 1 1 0 0 0 204202 1 0 0 0 0 202207 2 0 0 0 0 217 24 1 6 0 0 0 217209 1 0 0 0 0 209210 1 0 0 0 0 210211 2 0 0 0 0 211212 1 0 0 0 0 212213 2 0 0 0 0 213214 1 0 0 0 0 213215 1 0 0 0 0 215216 2 0 0 0 0 210216 1 0 0 0 0 217208 1 0 0 0 0 208218 2 0 0 0 0 224219 2 0 0 0 0 220219 1 1 0 0 0 220221 1 0 0 0 0 221222 1 0 0 0 0 222223 1 0 0 0 0 223 25 1 0 0 0 0 220 25 1 0 0 0 0 230 26 1 6 0 0 0 230226 1 0 0 0 0 226227 1 0 0 0 0 227228 1 0 0 0 0 227229 2 0 0 0 0 230225 1 0 0 0 0 225231 2 0 0 0 0 27233 1 0 0 0 0 233232 1 0 0 0 0 232234 2 0 0 0 0 236237 1 0 0 0 0 237 28 1 1 0 0 0 237235 1 0 0 0 0 235238 2 0 0 0 0 245 29 1 6 0 0 0 245240 1 0 0 0 0 240241 1 0 0 0 0 241242 1 0 0 0 0 242243 1 0 0 0 0 242244 2 0 0 0 0 245239 1 0 0 0 0 239246 2 0 0 0 0 252 30 1 1 0 0 0 252248 1 0 0 0 0 248249 1 0 0 0 0 249250 1 0 0 0 0 249251 2 0 0 0 0 252247 1 0 0 0 0 247253 2 0 0 0 0 260 31 1 6 0 0 0 260255 1 0 0 0 0 255256 1 0 0 0 0 256257 1 0 0 0 0 257258 1 0 0 0 0 257259 2 0 0 0 0 260254 1 0 0 0 0 254261 2 0 0 0 0 265 32 1 1 0 0 0 265263 1 0 0 0 0 263264 1 0 0 0 0 265262 1 0 0 0 0 262266 2 0 0 0 0 268269 1 0 0 0 0 269 33 1 1 0 0 0 269267 1 0 0 0 0 267270 2 0 0 0 0 277 34 1 1 0 0 0 277272 1 0 0 0 0 272273 1 0 0 0 0 273274 1 0 0 0 0 274275 1 0 0 0 0 274276 2 0 0 0 0 277271 1 0 0 0 0 271278 2 0 0 0 0 280281 1 0 0 0 0 281 35 1 6 0 0 0 281279 1 0 0 0 0 279282 2 0 0 0 0 291 36 1 1 0 0 0 291284 1 0 0 0 0 284285 1 0 0 0 0 285286 2 0 0 0 0 286287 1 0 0 0 0 287288 2 0 0 0 0 288289 1 0 0 0 0 289290 2 0 0 0 0 285290 1 0 0 0 0 291283 1 0 0 0 0 283292 2 0 0 0 0 298293 2 0 0 0 0 294293 1 6 0 0 0 294295 1 0 0 0 0 295296 1 0 0 0 0 296297 1 0 0 0 0 297 37 1 0 0 0 0 294 37 1 0 0 0 0 303304 1 0 0 0 0 304300 1 0 0 0 0 304301 1 0 0 0 0 301302 1 0 0 0 0 302 38 1 1 0 0 0 302299 1 0 0 0 0 299305 2 0 0 0 0 312 39 1 6 0 0 0 312307 1 0 0 0 0 307308 1 0 0 0 0 308309 1 0 0 0 0 309310 1 0 0 0 0 309311 2 0 0 0 0 312306 1 0 0 0 0 306313 2 0 0 0 0 322 40 1 6 0 0 0 322315 1 0 0 0 0 315316 1 0 0 0 0 316317 2 0 0 0 0 317318 1 0 0 0 0 318319 2 0 0 0 0 319320 1 0 0 0 0 320321 2 0 0 0 0 316321 1 0 0 0 0 322314 1 0 0 0 0 314323 2 0 0 0 0 M END " A hormone made in the pituitary gland. ACTH acts on the outer part of the adrenal gland to control its release of corticosteroid hormones. More ACTH is made during times of stress. f 41 117 49 0 0 49 145 NA 114 63 InChI=1S/C207H308N56O58S/c1-108(2)89-140(186(302)240-135(69-74-163(279)280)182(298)254-149(204(320)321)94-117-43-20-15-21-44-117)250-193(309)152-54-35-86-262(152)202(318)147(92-116-41-18-14-19-42-116)252-171(287)114(11)230-175(291)132(66-71-160(273)274)234-170(286)113(10)231-191(307)150(105-265)255-183(299)136(70-75-164(281)282)241-190(306)146(98-165(283)284)249-180(296)133(67-72-161(275)276)235-169(285)112(9)229-157(270)101-225-174(290)145(97-156(213)269)251-194(310)153-55-36-87-263(153)203(319)148(93-119-60-64-123(268)65-61-119)253-199(315)167(110(5)6)257-185(301)129(49-26-30-79-210)243-198(314)168(111(7)8)259-196(312)155-57-38-85-261(155)201(317)139(53-34-83-223-207(218)219)244-178(294)130(51-32-81-221-205(214)215)237-177(293)128(48-25-29-78-209)236-176(292)127(47-24-28-77-208)232-158(271)103-227-197(313)166(109(3)4)258-195(311)154-56-37-84-260(154)200(316)138(50-27-31-80-211)233-159(272)102-226-173(289)143(95-120-99-224-126-46-23-22-45-124(120)126)247-179(295)131(52-33-82-222-206(216)217)238-187(303)142(90-115-39-16-13-17-40-115)246-189(305)144(96-121-100-220-107-228-121)248-181(297)134(68-73-162(277)278)239-184(300)137(76-88-322-12)242-192(308)151(106-266)256-188(304)141(245-172(288)125(212)104-264)91-118-58-62-122(267)63-59-118/h13-23,39-46,58-65,99-100,107-114,125,127-155,166-168,224,264-268H,24-38,47-57,66-98,101-106,208-212H2,1-12H3,(H2,213,269)(H,220,228)(H,225,290)(H,226,289)(H,227,313)(H,229,270)(H,230,291)(H,231,307)(H,232,271)(H,233,272)(H,234,286)(H,235,285)(H,236,292)(H,237,293)(H,238,303)(H,239,300)(H,240,302)(H,241,306)(H,242,308)(H,243,314)(H,244,294)(H,245,288)(H,246,305)(H,247,295)(H,248,297)(H,249,296)(H,250,309)(H,251,310)(H,252,287)(H,253,315)(H,254,298)(H,255,299)(H,256,304)(H,257,301)(H,258,311)(H,259,312)(H,273,274)(H,275,276)(H,277,278)(H,279,280)(H,281,282)(H,283,284)(H,320,321)(H4,214,215,221)(H4,216,217,222)(H4,218,219,223)/t112-,113-,114-,125-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,166-,167-,168-/m0/s1 CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O 151 1 IDLFZVILOHSSID-OVLDLUHVSA-N 4590 C714H1167N191O221S6 16155.67 4826 186018-45-1 6610.67 metreleptin 1 -leptin Metreleptin is a recombinant human leptin analog that exerts its function by binding to and activating the human leptin receptor (ObR), which belongs to the Class I cytokine family of receptors that signals through the JAK/STAT transduction pathway. Native leptin is a hormone predominantly secreted by adipose tissue that informs the central nervous system of the status of energy stores in the body. In patients with generalized lipodystrophy, leptin deficiency, resulting from the loss of adipose tissue, contributes to excess caloric intake, which exacerbates the metabolic abnormalities. f NA 1 4899 5116 1340-69-8 bentoquatam f NA 4904 5121 8047-67-4 sucroferric oxyhydroxide 1 an oral phosphate binder for treatment of hyperphosphatemia f NA 1 4601 C78H111N21O19 1646.874 4836 -9.5 -4.86 75921-69-6 642.98 3 afamelanotide 2 -tide " -INDIGO-08151712132D 118123 0 0 0 0 0 0 0 0999 V2000 -2.3531 2.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6906 2.4302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4860 2.5941 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5679 1.9385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7445 2.1024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8264 1.4468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0030 1.6107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0850 0.9550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2616 1.1189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.3435 0.4633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.5201 0.6272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.6020 -0.0284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.7786 0.1355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3168 -1.4489 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.2227 -3.4348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1101 2.5941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2584 3.7415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2711 2.2663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8389 3.5776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0818 3.9054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9335 2.7580 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3657 1.4468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9055 2.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0538 1.2828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7162 0.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4733 1.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1357 0.6272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0411 -0.1924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7035 -0.6841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2840 -0.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6216 -0.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1484 2.1024 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0001 3.2498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9874 1.7746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4196 3.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1767 3.4137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3250 2.2663 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8928 0.9550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1640 1.9385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4069 1.6107 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3123 0.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2586 2.7580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9747 0.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7318 0.6272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3942 0.1355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2460 1.2828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6781 2.5941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4352 2.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5299 3.7415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8674 4.2332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2869 4.0693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5835 1.7746 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1513 0.4633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4225 1.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5708 0.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2333 -0.1924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0205 0.0545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4985 -0.6178 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0068 -1.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2248 -1.0173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6655 1.1189 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5172 2.2663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5045 0.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9367 2.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6937 2.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7884 3.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5455 3.5776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2079 3.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1133 2.2663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3562 1.9385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8420 1.2828 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.4098 -0.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6811 0.9550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8294 -0.1924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0723 -0.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9777 -1.3397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2206 -1.6676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1259 -2.4871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7884 -2.9788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3689 -2.8149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9240 0.6272 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.7757 1.7746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7630 0.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1952 1.6107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9523 1.9385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6625 1.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2812 2.0644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9534 2.8215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1321 2.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6540 3.4160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9973 4.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8186 4.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2966 3.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1006 0.7911 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.6684 -0.5202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9396 0.4633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1825 0.1355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0342 1.2828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.0215 -0.1924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8859 2.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7913 1.6107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4537 1.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3591 0.2994 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.3181 3.7415 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.2235 2.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9269 -1.0119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5667 -1.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4888 -0.2843 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.1075 0.2614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7797 1.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9584 0.9406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8943 -1.5837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.1449 -2.6135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9721 -2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3947 -2.2702 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.8001 -3.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7223 -2.7483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8172 -2.1354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 18 3 1 0 0 0 0 23 4 1 0 0 0 0 34 5 1 0 0 0 0 39 6 1 0 0 0 0 46 7 1 0 0 0 0 54 8 1 0 0 0 0 63 9 1 0 0 0 0 73 10 1 0 0 0 0 83 11 1 0 0 0 0 96 12 1 0 0 0 0 99 13 1 0 0 0 0 107 14 1 0 0 0 0 113 15 1 0 0 0 0 1 16 2 0 0 0 0 1 17 1 0 0 0 0 21 2 1 1 0 0 0 21 19 1 0 0 0 0 19 20 1 0 0 0 0 21 18 1 0 0 0 0 18 22 2 0 0 0 0 32 3 1 6 0 0 0 32 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 25 31 1 0 0 0 0 32 23 1 0 0 0 0 23 33 2 0 0 0 0 37 4 1 1 0 0 0 37 35 1 0 0 0 0 35 36 1 0 0 0 0 37 34 1 0 0 0 0 34 38 2 0 0 0 0 5 40 1 0 0 0 0 40 39 1 0 0 0 0 40 41 1 6 0 0 0 39 42 2 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 52 6 1 1 0 0 0 52 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 2 0 0 0 0 52 46 1 0 0 0 0 46 53 2 0 0 0 0 61 7 1 6 0 0 0 61 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 56 60 1 0 0 0 0 61 54 1 0 0 0 0 54 62 2 0 0 0 0 71 8 1 1 0 0 0 71 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 66 67 1 0 0 0 0 67 68 2 0 0 0 0 68 69 1 0 0 0 0 69 70 2 0 0 0 0 65 70 1 0 0 0 0 71 63 1 0 0 0 0 63 72 2 0 0 0 0 81 9 1 6 0 0 0 81 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 78 80 2 0 0 0 0 81 73 1 0 0 0 0 73 82 2 0 0 0 0 94 10 1 1 0 0 0 94 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 2 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 88 89 2 0 0 0 0 85 89 1 0 0 0 0 89 90 1 0 0 0 0 90 91 2 0 0 0 0 91 92 1 0 0 0 0 92 93 2 0 0 0 0 88 93 1 0 0 0 0 94 83 1 0 0 0 0 83 95 2 0 0 0 0 11 97 1 0 0 0 0 97 96 1 0 0 0 0 96 98 2 0 0 0 0 104105 1 0 0 0 0 105100 1 0 0 0 0 100101 1 0 0 0 0 101102 1 0 0 0 0 102103 1 0 0 0 0 103 12 1 1 0 0 0 103 99 1 0 0 0 0 99106 2 0 0 0 0 112107 2 0 0 0 0 108107 1 1 0 0 0 108109 1 0 0 0 0 109110 1 0 0 0 0 110111 1 0 0 0 0 111 13 1 0 0 0 0 108 13 1 0 0 0 0 116117 1 0 0 0 0 117114 1 0 0 0 0 117115 1 0 0 0 0 115 14 1 6 0 0 0 115113 1 0 0 0 0 113118 2 0 0 0 0 M END " observations suggest that afamelanotide has beneficial effects in patients with erythropoietic protoporphyria, induces epidermal melanin formation f 23 39 16 0 0 16 50 NA 40 23 InChI=1S/C78H111N21O19/c1-5-6-19-52(91-75(116)61(41-101)97-72(113)57(34-46-24-26-49(103)27-25-46)94-74(115)60(40-100)88-44(4)102)68(109)92-54(28-29-64(105)106)70(111)96-59(36-48-38-83-42-87-48)73(114)93-56(33-45-16-8-7-9-17-45)71(112)90-53(22-14-31-84-78(81)82)69(110)95-58(35-47-37-85-51-20-11-10-18-50(47)51)67(108)86-39-63(104)89-55(21-12-13-30-79)77(118)99-32-15-23-62(99)76(117)98-65(43(2)3)66(80)107/h7-11,16-18,20,24-27,37-38,42-43,52-62,65,85,100-101,103H,5-6,12-15,19,21-23,28-36,39-41,79H2,1-4H3,(H2,80,107)(H,83,87)(H,86,108)(H,88,102)(H,89,104)(H,90,112)(H,91,116)(H,92,109)(H,93,114)(H,94,115)(H,95,110)(H,96,111)(H,97,113)(H,98,117)(H,105,106)(H4,81,82,84)/t52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,65-/m0/s1 CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(N)=O 61 2 UAHFGYDRQSXQEB-PWPYQVNISA-N 4602 CaO3Si 116.16 4837 1344-95-2 63.19 calcium silicate f NA 4607 Bi5H9N4O22 1461.98 4841 1304-85-4 92.83 bismuth subnitrate antacid containing bismuth, sodium & magnesium carbonates, rutin, Khellin & Rhamnus bark powder; do not confuse with colloidal bismuth subcitrate f NA 4608 C18H34CaO20 610.528 4842 12569-38-9 220.43 calcium glubionate f NA 4604 C284H432N84O79S7 6511.51 4839 9087-70-1 2645.74 aprotinin A single-chain polypeptide derived from bovine tissues consisting of 58 amino-acid residues. It is an inhibitor of proteolytic enzymes including CHYMOTRYPSIN; KALLIKREIN; PLASMIN; and TRYPSIN. It is used in the treatment of HEMORRHAGE associated with raised plasma concentrations of plasmin. It is also used to reduce blood loss and transfusion requirements in patients at high risk of major blood loss during and following open heart surgery with EXTRACORPOREAL CIRCULATION. (Reynolds JEF(Ed): Martindale: The Extra Pharmacopoeia (electronic version). Micromedex, Inc, Englewood, CO, 1995) f NA 4605 4840 9041-08-1 bemiparin 8 -parin A low-molecular-weight fragment of heparin, prepared by nitrous acid depolymerization of porcine mucosal heparin. The mean molecular weight is 4000-6000 daltons. It is used therapeutically as an antithrombotic agent. (From Merck Index, 11th ed) f NA 1 4609 C9H16CaO10 324.295 4843 11116-97-5 141.28 calcium lactate gluconate f NA 4610 C10H18CaO8 306.324 4844 5743-49-7 57.2 calcium levulinate f NA 4611 C10H12CrN2O8 339.157 4845 27849-89-4 105.2 chromium (51Cr) edetate f NA 4612 C305H442N88O91S8 7053.9 4846 460738-38-9 2912.95 ecallantide 1 -tide an NSAID and analgesic f NA 1 4613 C63H88CoN14O14P 1353.391 4847 13115-03-2 512.5 cyanocobalamin (57Co) f NA 4624 C208H344N60O63S2 4757.52 4858 86784-80-7 1998.99 corticorelin -relin " -INDIGO-08151712132D 334338 0 0 0 0 0 0 0 0999 V2000 63.5175 -8.2979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 63.6817 -7.4894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 62.1172 -8.0135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 60.8810 -6.9206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 59.3165 -7.4447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 57.1370 -7.8000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 56.8095 -6.1084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 57.0599 -3.9400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 58.0972 -2.0195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 58.3476 0.1488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 59.3848 2.0694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 59.6352 4.2377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 60.6725 6.1582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 59.0987 6.6538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 56.9168 6.5919 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 54.9138 5.7246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 52.7319 5.6626 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 50.7289 4.7953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 48.5471 4.7333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 46.5440 3.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 44.3622 3.8040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 42.3591 2.9367 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 40.1773 2.8747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.1743 2.0074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.9924 1.9455 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.9894 1.0781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8075 1.0162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.8045 0.1488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6226 0.0869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6196 -0.7805 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.4377 -0.8424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.4347 -1.7097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.2528 -1.7717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.2498 -2.6390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0679 -2.7010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0649 -3.5683 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8830 -3.6303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8800 -4.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6982 -4.5596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6951 -5.4269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5133 -5.4888 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5102 -6.3562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1526 -4.7454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 62.2814 -7.2050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 63.2279 -6.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 64.0101 -5.8724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 63.0637 -6.9429 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 61.6633 -6.6585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 60.7168 -7.7291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.1707 -9.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.7888 -9.6305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 62.5711 -9.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 62.7353 -8.5599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 63.1891 -9.9149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 61.3349 -8.2755 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 60.2380 -8.4009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 59.4807 -6.6362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.4272 -5.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.2094 -5.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.3736 -4.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.7556 -3.9487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 62.1559 -4.2331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 60.2630 -6.3741 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 58.8626 -6.0897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 57.8477 -7.3811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.5659 -7.7871 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 58.6596 -8.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.4681 -8.7709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.8741 -8.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.8402 -6.5561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 56.2015 -6.6659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.3803 -7.4713 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 55.8339 -8.0894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.2528 -8.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.0582 -8.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.4146 -6.4181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 57.2387 -4.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.8438 -5.0552 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 55.6649 -4.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.6307 -5.3030 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 54.4488 -5.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.2357 -5.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.0257 -4.9932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 57.4891 -2.5771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.4549 -3.6303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.0629 -3.0727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 57.6680 -3.3825 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 56.7022 -2.3293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 58.5264 -0.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.5607 0.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.1314 -0.9663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.9183 -1.2141 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 56.1657 0.0869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.9526 -0.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.3133 -0.9044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 58.7768 1.5118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.7425 0.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.9214 -0.3468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.7083 -0.5946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 59.7572 -1.1553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 58.9556 0.7064 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 57.9899 1.7596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 59.8141 3.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.8483 4.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.4191 3.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.2060 2.8747 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 57.4534 4.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.2403 3.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.6010 3.1845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 60.0644 5.6006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.2090 3.7421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 60.2433 4.7953 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 61.6382 5.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.0302 4.5475 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 59.2775 5.8485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 59.7068 7.2114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.1017 7.5212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.8886 7.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 62.4967 7.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 63.2836 7.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 63.4624 6.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 62.8544 6.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 62.0675 6.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.4937 6.9636 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 59.5279 8.0168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 57.7037 6.3441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.1330 7.7070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.3461 7.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.6830 7.4639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.0112 7.9427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 56.2590 8.7296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.0840 8.7371 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 58.3118 6.9017 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 57.8826 5.5387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 55.5219 6.2821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.0927 4.9192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.4876 5.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.3088 6.0343 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 56.0584 3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.8796 4.6714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.3430 7.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 53.5188 5.4148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.9823 7.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.9481 6.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.1269 5.9724 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 52.5531 6.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.1612 7.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.6977 4.6094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 51.3370 5.3528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.3027 4.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.6947 3.7421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.8735 2.9367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.2654 2.3791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 51.4443 1.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.2312 1.3259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 50.8362 1.0162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 52.1239 5.1050 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 51.1581 6.1582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 49.3340 4.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.7632 5.8485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.9763 6.0963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.7974 6.9017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.4055 7.4592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48.0105 7.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 49.9420 5.0431 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 49.5128 3.6801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47.1521 4.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.9047 3.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.9390 4.1757 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 47.5098 2.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.1178 3.3704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.9733 5.2289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 45.1491 3.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.6125 5.9724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.5783 4.9192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.7571 4.1138 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 44.1833 4.6094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.7914 5.1670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.3279 2.7508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42.9672 3.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.9329 2.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.3249 1.8835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.5037 1.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.2906 0.8303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42.8957 0.5205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.7541 3.2465 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 42.7884 4.2996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.9642 2.6269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.0015 4.5475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.3934 3.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.5722 3.1845 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 42.4307 5.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.8226 5.3528 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 41.1430 1.8215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.7823 2.5650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.7481 1.5118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.5692 2.3172 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 38.6035 3.3704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.7793 1.6976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.2085 3.0606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.8166 3.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.6377 4.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.2458 4.9811 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.0669 5.7865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.2800 6.0343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.6750 6.3441 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.3873 2.2552 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 36.9581 0.8923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.5974 1.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5632 0.5825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3843 1.3879 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 34.4186 2.4411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5944 0.7684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0236 2.1313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2367 2.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0579 3.1845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6659 3.7421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.2710 3.4323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.2025 1.3259 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 32.7732 -0.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4125 0.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3783 -0.3468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7702 -0.9044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9491 -1.7097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7360 -1.9576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.3410 -2.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.1994 0.4586 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 30.2337 1.5118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.4095 -0.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8730 2.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8387 1.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0176 0.3966 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 27.4438 0.8923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0518 1.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5884 -0.9663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2276 -0.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1934 -1.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0145 -0.4707 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 26.0488 0.5825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2246 -1.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6538 0.2727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8669 0.5205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6881 1.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2962 1.8835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.9012 1.5737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8327 -0.5326 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 24.4035 -1.8956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0428 -1.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0085 -2.2054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4004 -2.7629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5793 -3.5683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3662 -3.8161 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.9712 -4.1259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8297 -1.4000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.8639 -0.3468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0397 -2.0195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4690 -0.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6478 -1.4619 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.2186 -2.8249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8579 -2.0815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8236 -3.1347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2155 -3.6922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3092 -4.5119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5586 -4.8543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.0011 -4.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4071 -3.5280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.6448 -2.3293 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.6790 -1.2761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8548 -2.9488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2841 -1.5858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8921 -1.0283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4629 -2.3912 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.0337 -3.7542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6730 -3.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6387 -4.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4256 -4.3117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2453 -4.2181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.6045 -5.1171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4599 -3.2586 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.4941 -2.2054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6700 -3.8781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0992 -2.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7072 -1.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5284 -1.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1365 -0.5946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9576 0.2108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5657 0.7684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1707 0.4586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2780 -3.3205 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.8488 -4.6835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4881 -3.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4196 -6.0464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2407 -5.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4538 -4.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2750 -4.1878 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.3853 -7.0996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2065 -6.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3092 -3.1347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4851 -4.8074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9485 -2.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9143 -3.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0931 -4.2498 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5193 -3.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1274 -3.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6639 -5.6128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3032 -4.8693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6609 -6.4801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2689 -5.9225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0901 -5.1171 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6266 -7.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8397 -7.2855 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1244 -4.0639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3002 -5.7367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7294 -4.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9425 -4.1259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7636 -3.3205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3717 -2.7629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9767 -3.0727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9082 -5.1791 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4790 -6.5420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1183 -5.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0841 -6.8518 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4760 -7.4094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9052 -6.0464 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0498 -7.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8710 -7.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9395 -4.9932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4555 -5.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8847 -6.6659 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7059 -7.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2767 -6.1084 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2797 -6.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6716 -6.4181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2424 -5.0552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 44 3 1 0 0 0 0 49 4 1 0 0 0 0 57 5 1 0 0 0 0 65 6 1 0 0 0 0 71 7 1 0 0 0 0 77 8 1 0 0 0 0 84 9 1 0 0 0 0 89 10 1 0 0 0 0 96 11 1 0 0 0 0 103 12 1 0 0 0 0 110 13 1 0 0 0 0 116 14 1 0 0 0 0 126 15 1 0 0 0 0 135 16 1 0 0 0 0 142 17 1 0 0 0 0 149 18 1 0 0 0 0 159 19 1 0 0 0 0 167 20 1 0 0 0 0 173 21 1 0 0 0 0 180 22 1 0 0 0 0 188 23 1 0 0 0 0 195 24 1 0 0 0 0 199 25 1 0 0 0 0 209 26 1 0 0 0 0 213 27 1 0 0 0 0 221 28 1 0 0 0 0 229 29 1 0 0 0 0 236 30 1 0 0 0 0 240 31 1 0 0 0 0 248 32 1 0 0 0 0 256 33 1 0 0 0 0 260 34 1 0 0 0 0 269 35 1 0 0 0 0 274 36 1 0 0 0 0 281 37 1 0 0 0 0 291 38 1 0 0 0 0 299 39 1 0 0 0 0 306 40 1 0 0 0 0 313 41 1 0 0 0 0 321 42 1 0 0 0 0 328 43 1 0 0 0 0 47 2 1 6 0 0 0 47 45 1 0 0 0 0 45 46 1 0 0 0 0 47 44 1 0 0 0 0 44 48 2 0 0 0 0 55 3 1 1 0 0 0 55 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 2 0 0 0 0 55 49 1 0 0 0 0 49 56 2 0 0 0 0 63 4 1 6 0 0 0 63 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 60 62 2 0 0 0 0 63 57 1 0 0 0 0 57 64 2 0 0 0 0 70 65 2 0 0 0 0 66 65 1 1 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 5 1 0 0 0 0 66 5 1 0 0 0 0 76 71 2 0 0 0 0 72 71 1 1 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 6 1 0 0 0 0 72 6 1 0 0 0 0 81 82 1 0 0 0 0 82 78 1 0 0 0 0 78 79 1 6 0 0 0 78 80 1 0 0 0 0 80 7 1 1 0 0 0 80 77 1 0 0 0 0 77 83 2 0 0 0 0 87 8 1 6 0 0 0 87 85 1 0 0 0 0 85 86 1 0 0 0 0 87 84 1 0 0 0 0 84 88 2 0 0 0 0 93 94 1 0 0 0 0 94 90 1 0 0 0 0 94 91 1 0 0 0 0 91 92 1 0 0 0 0 92 9 1 1 0 0 0 92 89 1 0 0 0 0 89 95 2 0 0 0 0 101 10 1 6 0 0 0 101 97 1 0 0 0 0 97 98 1 0 0 0 0 98 99 1 0 0 0 0 98100 2 0 0 0 0 101 96 1 0 0 0 0 96102 2 0 0 0 0 107108 1 0 0 0 0 108104 1 0 0 0 0 108105 1 0 0 0 0 105106 1 0 0 0 0 106 11 1 1 0 0 0 106103 1 0 0 0 0 103109 2 0 0 0 0 113114 1 0 0 0 0 114111 1 1 0 0 0 114112 1 0 0 0 0 112 12 1 6 0 0 0 112110 1 0 0 0 0 110115 2 0 0 0 0 124 13 1 6 0 0 0 124117 1 0 0 0 0 117118 1 0 0 0 0 118119 2 0 0 0 0 119120 1 0 0 0 0 120121 2 0 0 0 0 121122 1 0 0 0 0 122123 2 0 0 0 0 118123 1 0 0 0 0 124116 1 0 0 0 0 116125 2 0 0 0 0 133 14 1 6 0 0 0 133127 1 0 0 0 0 127128 1 0 0 0 0 128129 2 0 0 0 0 129130 1 0 0 0 0 130131 1 0 0 0 0 131132 2 0 0 0 0 128132 1 0 0 0 0 133126 1 0 0 0 0 126134 2 0 0 0 0 139140 1 0 0 0 0 140136 1 0 0 0 0 140137 1 0 0 0 0 137138 1 0 0 0 0 138 15 1 1 0 0 0 138135 1 0 0 0 0 135141 2 0 0 0 0 146147 1 0 0 0 0 147143 1 0 0 0 0 147144 1 0 0 0 0 144145 1 0 0 0 0 145 16 1 6 0 0 0 145142 1 0 0 0 0 142148 2 0 0 0 0 157 17 1 1 0 0 0 157150 1 0 0 0 0 150151 1 0 0 0 0 151152 1 0 0 0 0 152153 1 0 0 0 0 153154 1 0 0 0 0 154155 1 0 0 0 0 154156 2 0 0 0 0 157149 1 0 0 0 0 149158 2 0 0 0 0 165 18 1 6 0 0 0 165160 1 0 0 0 0 160161 1 0 0 0 0 161162 1 0 0 0 0 162163 1 0 0 0 0 162164 2 0 0 0 0 165159 1 0 0 0 0 159166 2 0 0 0 0 170171 1 0 0 0 0 171168 1 0 0 0 0 171169 1 0 0 0 0 169 19 1 1 0 0 0 169167 1 0 0 0 0 167172 2 0 0 0 0 177178 1 0 0 0 0 178174 1 0 0 0 0 178175 1 0 0 0 0 175176 1 0 0 0 0 176 20 1 6 0 0 0 176173 1 0 0 0 0 173179 2 0 0 0 0 186 21 1 1 0 0 0 186181 1 0 0 0 0 181182 1 0 0 0 0 182183 1 0 0 0 0 183184 1 0 0 0 0 183185 2 0 0 0 0 186180 1 0 0 0 0 180187 2 0 0 0 0 192193 1 0 0 0 0 193189 1 0 0 0 0 189190 1 0 0 0 0 190191 1 0 0 0 0 191 22 1 6 0 0 0 191188 1 0 0 0 0 188194 2 0 0 0 0 196197 1 0 0 0 0 197 23 1 1 0 0 0 197195 1 0 0 0 0 195198 2 0 0 0 0 207 24 1 6 0 0 0 207200 1 0 0 0 0 200201 1 0 0 0 0 201202 1 0 0 0 0 202203 1 0 0 0 0 203204 1 0 0 0 0 204205 1 0 0 0 0 204206 2 0 0 0 0 207199 1 0 0 0 0 199208 2 0 0 0 0 210211 1 0 0 0 0 211 25 1 1 0 0 0 211209 1 0 0 0 0 209212 2 0 0 0 0 219 26 1 6 0 0 0 219214 1 0 0 0 0 214215 1 0 0 0 0 215216 1 0 0 0 0 216217 1 0 0 0 0 216218 2 0 0 0 0 219213 1 0 0 0 0 213220 2 0 0 0 0 227 27 1 1 0 0 0 227222 1 0 0 0 0 222223 1 0 0 0 0 223224 1 0 0 0 0 224225 1 0 0 0 0 224226 2 0 0 0 0 227221 1 0 0 0 0 221228 2 0 0 0 0 233234 1 0 0 0 0 234230 1 0 0 0 0 234231 1 0 0 0 0 231232 1 0 0 0 0 232 28 1 6 0 0 0 232229 1 0 0 0 0 229235 2 0 0 0 0 237238 1 0 0 0 0 238 29 1 1 0 0 0 238236 1 0 0 0 0 236239 2 0 0 0 0 246 30 1 6 0 0 0 246241 1 0 0 0 0 241242 1 0 0 0 0 242243 1 0 0 0 0 243244 1 0 0 0 0 243245 2 0 0 0 0 246240 1 0 0 0 0 240247 2 0 0 0 0 254 31 1 1 0 0 0 254249 1 0 0 0 0 249250 1 0 0 0 0 250251 1 0 0 0 0 251252 1 0 0 0 0 251253 2 0 0 0 0 254248 1 0 0 0 0 248255 2 0 0 0 0 257258 1 0 0 0 0 258 32 1 6 0 0 0 258256 1 0 0 0 0 256259 2 0 0 0 0 267 33 1 1 0 0 0 267261 1 0 0 0 0 261262 1 0 0 0 0 262263 2 0 0 0 0 263264 1 0 0 0 0 264265 1 0 0 0 0 265266 2 0 0 0 0 262266 1 0 0 0 0 267260 1 0 0 0 0 260268 2 0 0 0 0 272 34 1 6 0 0 0 272270 1 0 0 0 0 270271 1 0 0 0 0 272269 1 0 0 0 0 269273 2 0 0 0 0 279 35 1 1 0 0 0 279275 1 0 0 0 0 275276 1 0 0 0 0 276277 1 0 0 0 0 276278 2 0 0 0 0 279274 1 0 0 0 0 274280 2 0 0 0 0 289 36 1 6 0 0 0 289282 1 0 0 0 0 282283 1 0 0 0 0 283284 1 0 0 0 0 284285 1 0 0 0 0 285286 1 0 0 0 0 286287 1 0 0 0 0 286288 2 0 0 0 0 289281 1 0 0 0 0 281290 2 0 0 0 0 296297 1 0 0 0 0 297292 1 0 0 0 0 292293 1 0 0 0 0 293294 1 0 0 0 0 294295 1 0 0 0 0 295 37 1 1 0 0 0 295291 1 0 0 0 0 291298 2 0 0 0 0 303304 1 0 0 0 0 304300 1 0 0 0 0 304301 1 0 0 0 0 301302 1 0 0 0 0 302 38 1 6 0 0 0 302299 1 0 0 0 0 299305 2 0 0 0 0 310311 1 0 0 0 0 311307 1 0 0 0 0 307308 1 0 0 0 0 308309 1 0 0 0 0 309 39 1 1 0 0 0 309306 1 0 0 0 0 306312 2 0 0 0 0 319 40 1 6 0 0 0 319314 1 0 0 0 0 314315 1 0 0 0 0 315316 1 0 0 0 0 316317 1 0 0 0 0 316318 2 0 0 0 0 319313 1 0 0 0 0 313320 2 0 0 0 0 325326 1 0 0 0 0 326322 1 0 0 0 0 322323 1 6 0 0 0 322324 1 0 0 0 0 324 41 1 1 0 0 0 324321 1 0 0 0 0 321327 2 0 0 0 0 332333 1 0 0 0 0 333329 1 0 0 0 0 329330 1 1 0 0 0 329331 1 0 0 0 0 331 42 1 1 0 0 0 331328 1 0 0 0 0 328334 2 0 0 0 0 M END " f 12 141 55 0 0 55 163 NA 123 67 InChI=1S/C208H344N60O63S2/c1-30-106(20)161(165(215)291)263-202(328)163(108(22)32-3)264-184(310)129(58-67-157(285)286)243-182(308)131(70-78-333-29)246-187(313)134(80-99(6)7)250-176(302)118(45-36-37-71-209)237-174(300)120(47-39-73-225-207(218)219)239-194(320)143(89-152(214)276)256-197(323)145(94-270)260-193(319)141(87-115-91-222-96-227-115)248-169(295)112(26)230-172(298)122(51-60-149(211)273)240-177(303)123(52-61-150(212)274)234-168(294)111(25)232-185(311)133(79-98(4)5)249-181(307)124(53-62-151(213)275)241-178(304)125(54-63-153(277)278)235-167(293)110(24)229-171(297)119(46-38-72-224-206(216)217)233-166(292)109(23)231-173(299)130(69-77-332-28)245-179(305)127(56-65-155(281)282)244-188(314)138(84-103(14)15)258-200(326)160(105(18)19)262-183(309)128(57-66-156(283)284)242-175(301)121(48-40-74-226-208(220)221)238-186(312)135(81-100(8)9)251-189(315)136(82-101(10)11)252-192(318)142(88-116-92-223-97-228-116)255-191(317)140(86-114-43-34-33-35-44-114)259-203(329)164(113(27)272)266-196(322)139(85-104(16)17)253-195(321)144(90-159(289)290)257-190(316)137(83-102(12)13)254-198(324)146(95-271)261-201(327)162(107(21)31-2)265-199(325)147-49-41-75-267(147)205(331)148-50-42-76-268(148)204(330)132(59-68-158(287)288)247-180(306)126(55-64-154(279)280)236-170(296)117(210)93-269/h33-35,43-44,91-92,96-113,117-148,160-164,269-272H,30-32,36-42,45-90,93-95,209-210H2,1-29H3,(H2,211,273)(H2,212,274)(H2,213,275)(H2,214,276)(H2,215,291)(H,222,227)(H,223,228)(H,229,297)(H,230,298)(H,231,299)(H,232,311)(H,233,292)(H,234,294)(H,235,293)(H,236,296)(H,237,300)(H,238,312)(H,239,320)(H,240,303)(H,241,304)(H,242,301)(H,243,308)(H,244,314)(H,245,305)(H,246,313)(H,247,306)(H,248,295)(H,249,307)(H,250,302)(H,251,315)(H,252,318)(H,253,321)(H,254,324)(H,255,317)(H,256,323)(H,257,316)(H,258,326)(H,259,329)(H,260,319)(H,261,327)(H,262,309)(H,263,328)(H,264,310)(H,265,325)(H,266,322)(H,277,278)(H,279,280)(H,281,282)(H,283,284)(H,285,286)(H,287,288)(H,289,290)(H4,216,217,224)(H4,218,219,225)(H4,220,221,226)/t106-,107-,108-,109-,110-,111-,112-,113+,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,160-,161-,162-,163-,164-/m0/s1 CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CO)[C@@H](C)CC)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(N)=O 122 GBONBLHJMVUBSJ-FAUHKOHMSA-N 4626 C18Fe7N18 859.239 4860 14038-43-8 142.74 prussian blue 1 antidote to thallium poisoning; RN given refers to Fe(+3)[3:4] salt; structure f NA 1 4867 5086 537694-98-7 besilesomab -omab a mouse monoclonal antibody labelled with the radioactive isotope technetium-99m for the detection of septic arthroplasty f NA 4638 C29H33FN2O4 492.591 4870 4.34 -5.88 618385-01-6 77.52 0 vorapaxar 1 " -INDIGO-08151712132D 40 44 0 0 0 0 0 0 0 0999 V2000 50.0691 50.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.3547 50.7376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.3547 51.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.0712 51.9761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.0712 52.8011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.3547 53.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.6423 52.8011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.6423 51.9761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 49.3547 54.0376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.0712 54.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.0712 55.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.7857 55.6876 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 49.3547 55.6876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.6423 55.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.6423 54.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.0691 49.5011 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 49.3547 49.0876 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 49.3547 48.2626 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 50.0691 47.8511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.7836 48.2626 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 50.7836 49.0876 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 51.5001 49.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.2125 49.0876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.2125 48.2626 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 51.5001 47.8511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.9269 47.8511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 53.6414 48.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.3558 47.8511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 55.0703 48.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.7848 47.8511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.6414 49.0876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 50.7836 49.9126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 50.7836 47.4376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 47.9237 48.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.9237 49.0876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48.6402 49.5011 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 48.6402 50.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.3404 47.6812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 49.3547 47.4376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 49.3547 49.9126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 9 1 0 0 0 0 7 6 1 0 0 0 0 8 7 2 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 14 13 1 0 0 0 0 15 14 2 0 0 0 0 16 1 1 1 0 0 0 17 16 1 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 36 17 1 0 0 0 0 17 40 1 6 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 18 39 1 6 0 0 0 20 19 1 0 0 0 0 20 25 1 0 0 0 0 20 33 1 6 0 0 0 21 20 1 0 0 0 0 21 22 1 0 0 0 0 21 32 1 1 0 0 0 22 23 1 0 0 0 0 24 23 1 0 0 0 0 24 26 1 1 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 31 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 34 35 1 0 0 0 0 34 38 2 0 0 0 0 36 35 1 0 0 0 0 36 37 1 6 0 0 0 M END " Vorapaxar is a reversible antagonist of the protease-activated receptor-1 (PAR-1) expressed on platelets, but its long half-life makes it effectively irreversible. Vorapaxar inhibits thrombin-induced and thrombin receptor agonist peptide (TRAP)-induced platelet aggregation in vitro studies. Vorapaxar does not inhibit platelet aggregation induced by adenosine diphosphate (ADP), collagen or a thromboxane mimetic and does not affect coagulation parameters ex vivo. PAR-1 receptors are also expressed in a wide variety of cell types, including endothelial cells, neurons, and smooth muscle cells, but the pharmacodynamic effects of vorapaxar in these cell types have not been assessed. f 11 14 4 0 1 2 6 NA 6 1 InChI=1S/C29H33FN2O4/c1-3-35-29(34)32-23-10-11-24-20(14-23)15-26-27(17(2)36-28(26)33)25(24)12-9-22-8-7-19(16-31-22)18-5-4-6-21(30)13-18/h4-9,12-13,16-17,20,23-27H,3,10-11,14-15H2,1-2H3,(H,32,34)/b12-9+/t17-,20+,23-,24-,25+,26-,27+/m1/s1 CCOC(=O)N[C@@H]1CC[C@@H]2[C@H](C[C@@H]3[C@@H]([C@@H](C)OC3=O)[C@H]2\C=C\C2=CC=C(C=N2)C2=CC(F)=CC=C2)C1 31 1 ZBGXUVOIWDMMJE-QHNZEKIYSA-N ONP 4617 (C7H11ClN2O)n 4851 95522-45-5 colestilan a 2-methylimidazole-epichlorohydrin polymer; bile acid and methotrexate anion-exchange resin f NA 4618 4852 9015-73-0 colextran f NA 4619 C15H11NO3 253.257 4853 1.31 -3.11 38609-97-1 57.61 0 cridanimod -imod " -INDIGO-08151712132D 19 21 0 0 0 0 0 0 0 0999 V2000 -0.3241 -0.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0386 -0.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0386 -1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3241 -1.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3904 -1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3904 -0.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3241 -2.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3904 -2.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1048 -2.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1048 -1.6795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3904 -3.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1048 -4.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8193 -3.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8193 -2.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0386 -2.9170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8193 -1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5338 -1.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2482 -1.2670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5338 -2.5045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 9 8 1 0 0 0 0 8 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 7 15 2 0 0 0 0 10 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 M END " A small molecule that can increase progesterone receptor (PR) expression, with potential antineoplastic adjuvant activity. Upon intramuscular administration, cridanimod is able to induce the expression of PR in endometrial cancer. This could increase the sensitivity of endometrial cancer cells to progestin monotherapy. In combination with a progestin, cancer cells could be eradicated through increased PR-mediated signaling, leading to an inhibition of luteinizing hormone (LH) release from the pituitary gland, via a negative feedback mechanism, and, eventually, an inhibition of estrogen release from the ovaries. This leads to an inhibition of cellular growth in estrogen-dependent tumor cells. In addition, this agent is able to increase the production and release of interferon (IFN) alpha and beta. PR is often downregulated in endometrial cancer and makes it resistant to progestin-mediated hormone therapy. f 12 1 2 0 0 2 2 NA 4 1 InChI=1S/C15H11NO3/c17-14(18)9-16-12-7-3-1-5-10(12)15(19)11-6-2-4-8-13(11)16/h1-8H,9H2,(H,17,18) OC(=O)CN1C2=CC=CC=C2C(=O)C2=CC=CC=C12 18 UOMKBIIXHQIERR-UHFFFAOYSA-N 4620 4854 37291-07-9 crilanomer copolymer of starch & acrylonitrile f NA 4621 C180H202Na10O40S10 3556.05 4855 12126-59-9 74.27 conjugated estrogens 34 A pharmaceutical preparation containing a mixture of water-soluble, conjugated estrogens derived wholly or in part from URINE of pregnant mares or synthetically from ESTRONE and EQUILIN. It contains a sodium-salt mixture of estrone sulfate (52-62%) and equilin sulfate (22-30%) with a total of the two between 80-88%. Other concomitant conjugates include 17-alpha-dihydroequilin, 17-alpha-estradiol, and 17-beta-dihydroequilin. The potency of the preparation is expressed in terms of an equivalent quantity of sodium estrone sulfate. f NA 16 4622 C7H6O2S 154.18 4856 2.44 -1.96 134-23-6 37.3 0 sodium thiosalicylate " -INDIGO-08151712132D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.8839 -0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5984 -1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5984 -1.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8839 -2.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1695 -1.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1695 -1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8839 0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5450 -0.5893 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1695 0.6482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5984 0.6482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 M END " a degradation product of thimerosal; RN given refers to parent cpd f 6 0 1 0 0 1 1 NA 2 1 InChI=1S/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H,8,9) OC(=O)C1=C(S)C=CC=C1 7 NBOMNTLFRHMDEZ-UHFFFAOYSA-N 4623 C18H22O5S 350.43 4857 1.82 -4.77 7280-37-7 80.67 0 estrone sulphate 8 estr- " -INDIGO-08151712132D 27 30 0 0 0 0 0 0 0 0999 V2000 1.4252 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -1.9781 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4252 -2.8095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7126 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -3.2252 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8525 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.8095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7126 -4.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -3.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -4.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -4.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1378 -3.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1378 -4.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8525 -4.4702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -2.3999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.6347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -3.6347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5674 -4.0585 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.2814 -4.4717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5674 -3.2335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2819 -3.6460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 0 0 0 0 3 23 1 6 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 21 1 1 0 0 0 7 10 1 0 0 0 0 11 8 1 0 0 0 0 11 13 1 0 0 0 0 11 22 1 6 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 M END " used therapeutically in menopausal patients f 6 11 1 0 0 1 2 NA 5 1 InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16+,18+/m1/s1 C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(OS(O)(=O)=O)=C4)[C@@H]1CCC2=O 24 3 JKKFKPJIXZFSSB-CBZIJGRNSA-N OFP 5458 C454H755N138O238P50 13503.45 5357 1422959-91-8 4404.96 golodirsen 1 -rsen Golodirsen is an antisense oligonucleotide of the phosphorodiamidate morpholino oligomer (PMO) subclass. It is designed to bind to exon 53 of dystrophin pre-mRNA resulting in exclusion of this exon during mRNA processing in patients with genetic mutations that are amenable to exon 53 skipping. Exon 53 skipping is intended to allow for production of an internally truncated dystrophin protein in patients with genetic mutations that are amenable to exon 53 skipping. f NA 1 4627 C8H14N4O2 198.226 4861 0.51 0.09 10095-06-4 47.1 0 mebicar " -INDIGO-08151712132D 14 15 0 0 0 0 0 0 0 0999 V2000 -1.6059 -0.8662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8915 -1.2787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8915 -2.1037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3204 -2.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3204 -1.2787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0348 -0.8662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7493 -2.1037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7493 -1.2787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1770 -0.8663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4637 -0.8663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3326 -2.6871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3081 -2.6871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0348 -0.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6059 -0.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 5 1 0 0 0 0 3 4 1 0 0 0 0 6 5 1 0 0 0 0 5 4 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 6 8 1 0 0 0 0 2 9 2 0 0 0 0 8 10 2 0 0 0 0 7 11 1 0 0 0 0 3 12 1 0 0 0 0 6 13 1 0 0 0 0 1 14 1 0 0 0 0 M END " f 0 6 2 0 0 2 0 NA 6 0 InChI=1S/C8H14N4O2/c1-9-5-6(11(3)7(9)13)12(4)8(14)10(5)2/h5-6H,1-4H3 CN1C2C(N(C)C1=O)N(C)C(=O)N2C 11 XIUUSFJTJXFNGH-UHFFFAOYSA-N 4664 C9H11ClN4O2 242.66 4893 -0.3 -2.52 183204-74-2 85.29 0 tipiracil 2 -racil " -INDIGO-08151712132D 16 17 0 0 0 0 0 0 0 0999 V2000 1.0902 0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3757 0.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3757 -0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0902 -1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8046 -0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8046 0.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0902 -1.9741 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5191 -1.1491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0902 1.3259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3388 -1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0532 -0.7366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1395 0.0839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9464 0.2554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3589 -0.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8069 -1.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9785 -1.8791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 1 9 2 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 M END " tipiracil increases trifluridine exposure by inhibiting its metabolism by thymidine phosphorylase f 0 4 5 0 1 3 2 NA 6 3 InChI=1S/C9H11ClN4O2/c10-7-5(12-9(16)13-8(7)15)4-14-3-1-2-6(14)11/h11H,1-4H2,(H2,12,13,15,16) ClC1=C(CN2CCCC2=N)NC(=O)NC1=O 14 1 QQHMKNYGKVVGCZ-UHFFFAOYSA-N ONP 4628 C7H8N2O 136.154 4862 0.11 -0.87 114-33-0 41.99 0 nicotinyl methylamide " -INDIGO-08151712132D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.9152 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6296 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6296 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9152 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2007 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2007 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9152 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2007 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6296 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2007 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 M END " f 5 1 1 0 0 1 1 NA 3 1 InChI=1S/C7H8N2O/c1-8-7(10)6-3-2-4-9-5-6/h2-5H,1H3,(H,8,10) CNC(=O)C1=CC=CN=C1 8 ZYVXHFWBYUDDBM-UHFFFAOYSA-N 4629 C10H13NO2 179.219 4863 -1.33 -2.06 1078-21-3 63.32 0 phenibut " -INDIGO-08151712132D 13 13 0 0 0 0 0 0 0 0999 V2000 51.5613 51.7669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.2753 51.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.9893 51.7669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.7033 51.3536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 52.9893 52.5912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 51.5613 52.5912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.8452 53.0025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 50.8452 51.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.1332 51.7669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.4172 51.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.4172 50.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.1332 50.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.8452 50.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 12 11 1 0 0 0 0 13 12 2 0 0 0 0 M END " phenyl deriv of GABA; RN given refers to cpd without isomeric designation; structure t 6 3 1 0 0 1 4 NA 3 2 InChI=1S/C10H13NO2/c11-7-9(6-10(12)13)8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13) NCC(CC(O)=O)C1=CC=CC=C1 7 DAFOCGYVTAOKAJ-UHFFFAOYSA-N 4630 C15H22N2O 246.354 4864 1.91 -2.3 96847-54-0 46.33 0 levomilnacipran 9 " -INDIGO-08151712132D 18 19 0 0 0 0 0 0 0 0999 V2000 52.2048 51.7094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.7913 52.4239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 51.0768 52.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.3562 52.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.7913 53.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.5117 53.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.0298 51.7094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 51.6213 51.1280 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 50.7902 51.1280 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 51.2058 51.8404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.0757 50.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.3612 51.1280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 52.3358 50.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.3358 49.8895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.0523 49.4780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.7647 49.8895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.7647 50.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.0523 51.1280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 8 1 1 6 0 0 0 9 8 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 6 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 17 16 1 0 0 0 0 18 17 2 0 0 0 0 M END " a selective serotonin and norepinephrine reuptake inhibitor (SNRI), mechanism of the antidepressant action of levomilnacipran is unknown, but is thought to be related to the potentiation of serotonin and norepinephrine in the central nervous system f 6 8 1 0 0 1 5 NA 3 1 InChI=1S/C15H22N2O/c1-3-17(4-2)14(18)15(10-13(15)11-16)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11,16H2,1-2H3/t13-,15+/m0/s1 CCN(CC)C(=O)[C@]1(C[C@H]1CN)C1=CC=CC=C1 11 2 GJJFMKBJSRMPLA-DZGCQCFKSA-N ONP 4648 4879 679809-58-6 enoxaparin sodium 111 -parin Low-molecular-weight fragment of heparin, having a 4-enopyranosuronate sodium structure at the non-reducing end of the chain. It is prepared by depolymerization of the benzylic ester of porcine mucosal heparin. Therapeutically, it is used as an antithrombotic agent. (From Merck Index, 11th ed) f NA 23 4663 C22H26O6 386.444 4892 3.05999994277954 -3.07 903565-83-3 99.38 0 tofogliflozin -gliflozin " -INDIGO-08151712132D 28 31 0 0 0 0 0 0 0 0999 V2000 -2.9464 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6609 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6609 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9464 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2320 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2320 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5175 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8030 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0886 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8030 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0886 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6259 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6259 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3404 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0549 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4455 -1.0799 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9304 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4455 0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2705 -1.0799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6830 -1.7944 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2705 -2.5089 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4455 -2.5089 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0330 -1.7944 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2080 -1.7944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0330 -3.2234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6830 -3.2234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5080 -1.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9205 -2.5089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 9 13 2 0 0 0 0 10 8 2 0 0 0 0 8 11 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 6 0 0 0 17 18 1 0 0 0 0 2 18 1 0 0 0 0 16 3 1 1 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 16 19 1 0 0 0 0 16 23 1 0 0 0 0 23 24 1 6 0 0 0 22 25 1 1 0 0 0 21 26 1 6 0 0 0 20 27 1 1 0 0 0 27 28 1 0 0 0 0 M END " inhibits sodium-glucose cotransporter 2 f 12 10 0 0 0 0 4 NA 6 4 InChI=1S/C22H26O6/c1-2-13-3-5-14(6-4-13)9-15-7-8-16-12-27-22(17(16)10-15)21(26)20(25)19(24)18(11-23)28-22/h3-8,10,18-21,23-26H,2,9,11-12H2,1H3/t18-,19-,20+,21-,22+/m1/s1 CCC1=CC=C(CC2=CC3=C(CO[C@]33O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C2)C=C1 20 VWVKUNOPTJGDOB-BDHVOXNPSA-N 4665 C17H14N2O6S 374.37 4894 1.63 -3.75 123663-49-0 110.8 0 iguratimod -imod " -INDIGO-08151712132D 26 28 0 0 0 0 0 0 0 0999 V2000 -4.8911 0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6055 0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6055 -0.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8911 -1.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1766 -0.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1766 0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4621 0.4714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4621 -1.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7477 -0.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7477 0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4621 -2.0036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0332 -1.1786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3187 -0.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6043 -1.1786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3200 -1.1786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3200 -2.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0345 -2.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0345 -3.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3200 -3.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6056 -3.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6056 -2.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3200 0.4714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0345 0.0589 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.7490 0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6178 -0.5244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4511 -0.5244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 7 10 1 0 0 0 0 5 8 1 0 0 0 0 7 6 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 3 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 2 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 23 26 2 0 0 0 0 M END " a methanesulfonanilide disease-modifying antirheumatic drug that has been developed exclusively in Japan and China f 12 1 4 0 0 2 4 NA 8 2 InChI=1S/C17H14N2O6S/c1-26(22,23)19-13-8-15-12(17(21)14(9-24-15)18-10-20)7-16(13)25-11-5-3-2-4-6-11/h2-10,19H,1H3,(H,18,20) CS(=O)(=O)NC1=CC2=C(C=C1OC1=CC=CC=C1)C(=O)C(NC=O)=CO2 23 ANMATWQYLIFGOK-UHFFFAOYSA-N 4666 C22H30N6OS 426.58 4895 2.49 -2.48 760937-92-6 56.64 0 teneligliptin -gliptin " -INDIGO-08151712132D 32 36 0 0 0 0 0 0 0 0999 V2000 -3.0643 0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7788 0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7788 -0.5598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0643 -0.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3498 -0.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3498 0.2652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6353 0.6777 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4932 -0.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2469 -0.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7989 -1.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3864 -1.9643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5795 -1.7928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9664 -2.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1379 -3.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5248 -3.7039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7402 -3.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5687 -2.6420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1818 -2.0899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6194 -1.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8817 0.3421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3297 0.9552 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7422 1.6697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5491 1.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4908 0.8690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9757 1.5364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8264 0.1153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4139 -0.5992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9659 -1.2123 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7196 -0.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6333 -0.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8489 -0.1192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0828 0.2407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 6 1 6 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 10 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 7 20 1 0 0 0 0 7 23 1 0 0 0 0 21 24 1 6 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 26 27 1 0 0 0 0 26 30 1 0 0 0 0 7 31 1 1 0 0 0 21 32 1 1 0 0 0 M END " A long-acting, orally bioavailable, pyrrolidine-based inhibitor of dipeptidyl peptidase 4 (DPP-4), with hypoglycemic activity. Teneligliptin may also reduce plasma triglyceride levels through a sustained increase in GLP-1 levels. f 9 12 1 0 0 1 4 NA 7 1 InChI=1S/C22H30N6OS/c1-17-13-21(28(24-17)18-5-3-2-4-6-18)26-9-7-25(8-10-26)19-14-20(23-15-19)22(29)27-11-12-30-16-27/h2-6,13,19-20,23H,7-12,14-16H2,1H3/t19-,20-/m0/s1 CC1=NN(C(=C1)N1CCN(CC1)[C@@H]1CN[C@@H](C1)C(=O)N1CCSC1)C1=CC=CC=C1 25 WGRQANOPCQRCME-PMACEKPBSA-N 4667 C19H25N7O2 383.456 4896 1.17 -3.33 739366-20-2 115.42 0 anagliptin -gliptin " -INDIGO-08151712132D 28 30 0 0 0 0 0 0 0 0999 V2000 0.7366 1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0221 1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0221 0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7366 -0.1768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4511 0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4511 1.0607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1655 1.4732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8800 1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8800 0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5944 1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6923 1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4068 1.0607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6923 2.2982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1213 1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8357 1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5502 1.4732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4232 0.3462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2482 0.3462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2647 1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9792 1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6936 1.0607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9792 2.2982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4473 1.3962 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9993 0.7832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5868 0.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7799 0.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6189 2.2032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8324 3.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 7 6 1 0 0 0 0 9 5 2 0 0 0 0 8 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 21 23 1 0 0 0 0 21 26 1 0 0 0 0 23 27 1 1 0 0 0 27 28 3 0 0 0 0 M END " anagliptin hydrochloride salt is the active compound f 6 10 2 1 0 2 6 NA 9 2 InChI=1S/C19H25N7O2/c1-13-7-16-21-9-14(11-26(16)24-13)18(28)22-12-19(2,3)23-10-17(27)25-6-4-5-15(25)8-20/h7,9,11,15,23H,4-6,10,12H2,1-3H3,(H,22,28)/t15-/m0/s1 CC1=NN2C=C(C=NC2=C1)C(=O)NCC(C)(C)NCC(=O)N1CCC[C@H]1C#N 19 LDXYBEHACFJIEL-HNNXBMFYSA-N 4668 C24H30ClN7O4S 548.06 4897 1.86 -4.68 480449-70-5 136.63 2 edoxaban 3 -xaban " -INDIGO-08151712132D 37 40 0 0 0 0 0 0 0 0999 V2000 -3.8009 -1.6860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5154 -1.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5154 -0.4485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8009 -0.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0864 -0.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0864 -1.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3720 -0.0360 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6575 -1.2735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6575 -0.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2298 -0.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9431 -0.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9430 0.7890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2286 -0.4485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4859 -0.0360 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2004 1.2015 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4859 0.7890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2004 -0.4485 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9148 -0.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9148 0.7890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2004 2.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9148 2.4390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4859 2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9148 3.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6293 2.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2004 -1.2735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9148 -1.6860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9148 -2.5110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6293 -1.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3438 -1.6860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6293 -0.4485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3438 -0.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0582 1.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3438 0.7890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0582 -0.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7727 -0.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7727 0.7890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4872 1.2015 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 8 9 2 0 0 0 0 7 9 1 0 0 0 0 7 5 1 0 0 0 0 6 8 1 0 0 0 0 3 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 14 13 1 6 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 15 19 1 0 0 0 0 16 14 1 0 0 0 0 14 17 1 0 0 0 0 15 20 1 1 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 17 25 1 6 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 32 33 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 32 36 1 0 0 0 0 33 31 1 0 0 0 0 31 34 2 0 0 0 0 36 37 1 0 0 0 0 M END " An orally active inhibitor of coagulation factor Xa (activated factor X) with anticoagulant activity. Edoxaban is administered as edoxaban tosylate. This agent has an elimination half-life of 9-11 hours and undergoes renal excretion. f 8 12 4 0 1 4 6 NA 11 3 InChI=1S/C24H30ClN7O4S/c1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3)12-18(16)37-23/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34)/t13-,15-,17+/m0/s1 CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=CC=C(Cl)C=N2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1 27 1 HGVDHZBSSITLCT-JLJPHGGASA-N ONP 4675 4904 331731-18-1 adalimumab 15 -umab A humanized monoclonal antibody that binds specifically to TNF-ALPHA and blocks its interaction with endogenous TNF RECEPTORS to modulate INFLAMMATION. It is used in the treatment of RHEUMATOID ARTHRITIS; PSORIATIC ARTHRITIS; CROHN'S DISEASE and ULCERATIVE COLITIS. f NA 3 4677 C27H31N7OS 501.65 4906 3.02 -5.03 247257-48-3 90.37 1 fimasartan -sartan " -INDIGO-08151712132D 36 39 0 0 0 0 0 0 0 0999 V2000 -9.0161 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7305 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7305 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0161 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3016 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3016 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0161 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3486 -1.5775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6036 -0.7930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.4286 -0.7930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.6835 -1.5775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5871 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8727 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1582 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1582 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8726 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5871 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4437 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7292 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7292 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0147 -3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3002 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3002 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0147 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0147 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5858 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4437 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4437 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1581 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1581 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5858 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8713 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1568 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8713 -2.8875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4424 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1568 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 6 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 24 25 2 0 0 0 0 22 26 1 0 0 0 0 20 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 23 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 M END " an angiotensin II receptor antagonist f 13 9 5 0 0 3 9 NA 8 1 InChI=1S/C27H31N7OS/c1-5-6-11-24-28-18(2)23(16-25(36)33(3)4)27(35)34(24)17-19-12-14-20(15-13-19)21-9-7-8-10-22(21)26-29-31-32-30-26/h7-10,12-15H,5-6,11,16-17H2,1-4H3,(H,29,30,31,32) CCCCC1=NC(C)=C(CC(=S)N(C)C)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1 25 AMEROGPZOLAFBN-UHFFFAOYSA-N 4836 (C34H52CaO16(C2H3)n(C2H2F)m(C2H3)n(C2H3)p(C2H3)p)x 5056 1415477-49-4 patiromer calcium 3 binds potassium ions in the gastrointestinal tract to lower serum potassium levels f NA 1 4678 C24H23FN4O3 434.471 4907 1.07 -3.86 763113-22-0 82.08 0 olaparib 2 -parib " -INDIGO-08151712132D 32 36 0 0 0 0 0 0 0 0999 V2000 -5.0679 0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7823 0.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7823 -0.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0679 -0.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3534 -0.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3534 0.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0679 -1.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3534 -1.9447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6389 -1.5322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6389 -0.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7823 -1.9447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9245 -0.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2100 -0.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2100 -1.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4955 -1.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7810 -1.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7810 -0.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4955 -0.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0665 -1.9447 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0665 -0.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0665 0.5303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6479 -0.7072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6479 -1.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3624 -1.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0769 -1.5322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0769 -0.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3624 -0.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7914 -1.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5058 -1.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7914 -2.7697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3308 -1.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9184 -0.8178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 7 1 0 0 0 0 5 10 1 0 0 0 0 7 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 22 23 1 0 0 0 0 22 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 31 32 1 0 0 0 0 29 31 1 0 0 0 0 32 29 1 0 0 0 0 M END " Olaparib is an inhibitor of poly (ADP-ribose) polymerase (PARP) enzymes, including PARP1, PARP2, and PARP3. PARP enzymes are involved in normal cellular homeostasis, such as DNA transcription, cell cycle regulation, and DNA repair. Olaparib has been shown to inhibit growth of select tumor cell lines in vitro and decrease tumor growth in mouse xenograft models of human cancer both as monotherapy or following platinum-based chemotherapy. Increased cytotoxicity and anti-tumor activity following treatment with olaparib were noted in cell lines and mouse tumor models with deficiencies in BRCA. In vitro studies have shown that olaparib-induced cytotoxicity may involve inhibition of PARP enzymatic activity and increased formation of PARP-DNA complex, resulting in disruption of cellular homeostasis and cell death. f 12 8 4 0 1 4 4 NA 7 1 InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30) FC1=CC=C(CC2=NNC(=O)C3=CC=CC=C23)C=C1C(=O)N1CCN(CC1)C(=O)C1CC1 29 1 FDLYAMZZIXQODN-UHFFFAOYSA-N ONP 4684 C40H43N7O7S 765.89 4913 6.3 -4.99 1216941-48-8 189.65 3 paritaprevir 1 -previr " -INDIGO-08151712132D 59 66 0 0 0 0 0 0 0 0999 V2000 -4.7437 -3.5946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7437 -5.2447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0293 -4.8322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0293 -4.0071 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2447 -5.0871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7598 -4.4197 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2447 -3.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0453 -4.8322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3308 -4.4197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2077 -3.8066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6164 -3.1821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3308 -3.5946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6164 -4.8322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0981 -4.4197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0981 -3.5946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8126 -3.1821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8126 -4.8322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5270 -4.4197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5270 -3.5946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3308 -1.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0453 -2.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0453 -3.1821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6164 -2.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0293 -3.1821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7437 -2.7696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4582 -4.0071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7437 -6.0697 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4582 -4.8322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4582 -6.4822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0293 -6.4822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0293 -7.3072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3148 -7.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7437 -7.7197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3148 -8.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6003 -8.9571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8858 -8.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8858 -7.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6003 -7.3071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1713 -8.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1727 -6.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8871 -6.4822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6016 -6.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6016 -5.2447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3161 -4.8322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3161 -4.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6017 -3.5947 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5263 -3.3294 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2245 -2.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5263 -2.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2407 -2.0919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8118 -2.0919 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8118 -1.2669 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.0973 -0.8544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2723 -0.8544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6848 -0.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5263 -1.6794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2243 -0.5525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6017 -4.4197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0293 -5.6572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 6 8 1 1 0 0 0 8 9 1 0 0 0 0 6 10 1 6 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 12 9 1 0 0 0 0 9 13 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 16 19 1 0 0 0 0 14 17 2 0 0 0 0 16 15 2 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 20 23 1 0 0 0 0 22 12 2 0 0 0 0 11 23 2 0 0 0 0 4 24 1 1 0 0 0 1 25 2 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 2 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 1 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 32 34 2 0 0 0 0 32 38 1 0 0 0 0 36 39 1 0 0 0 0 29 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 46 45 1 6 0 0 0 47 26 1 1 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 48 47 1 0 0 0 0 47 49 1 6 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 54 55 1 0 0 0 0 53 54 1 0 0 0 0 55 53 1 0 0 0 0 52 56 2 0 0 0 0 52 57 2 0 0 0 0 46 58 1 1 0 0 0 27 59 1 6 0 0 0 M END " inhibits HCV NS3 protease f 17 17 6 0 0 4 6 NA 14 3 InChI=1S/C40H43N7O7S/c1-24-21-42-33(22-41-24)35(48)43-32-16-6-4-2-3-5-11-25-20-40(25,39(51)46-55(52,53)27-17-18-27)45-36(49)34-19-26(23-47(34)38(32)50)54-37-30-14-8-7-12-28(30)29-13-9-10-15-31(29)44-37/h5,7-15,21-22,25-27,32,34H,2-4,6,16-20,23H2,1H3,(H,43,48)(H,45,49)(H,46,51)/b11-5-/t25-,26-,32+,34+,40-/m1/s1 CC1=NC=C(N=C1)C(=O)N[C@H]1CCCCC\C=C/[C@@H]2C[C@]2(NC(=O)[C@@H]2C[C@H](CN2C1=O)OC1=NC2=CC=CC=C2C2=CC=CC=C12)C(=O)NS(=O)(=O)C1CC1 49 1 UAUIUKWPKRJZJV-QPLHLKROSA-N OFM 4685 C26H27N3O5S 493.58 4914 4.07 -5.79 1132935-63-7 104.81 0 dasabuvir 1 -buvir " -INDIGO-08151712132D 35 38 0 0 0 0 0 0 0 0999 V2000 1.5911 -0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8766 0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1621 -0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1621 -0.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8766 -1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5911 -0.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3055 -1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0201 -0.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0201 -0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3055 0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7345 0.3536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4490 -0.0589 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1635 0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0365 -0.7734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8615 -0.7734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5524 -1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2668 -0.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9813 -1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9813 -2.1215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2668 -2.5340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5524 -2.1215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1621 -2.5340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8766 -2.1215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2668 -3.3590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5524 -3.7715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9813 -3.7715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2668 -4.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6958 -0.8839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6958 -0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4103 0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1248 -0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1247 -0.8839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4103 -1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4103 -2.1214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8392 0.3536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 2 0 0 0 0 4 16 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 16 2 0 0 0 0 17 16 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 20 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 18 28 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 28 29 1 0 0 0 0 28 33 1 0 0 0 0 33 34 2 0 0 0 0 31 35 2 0 0 0 0 M END " Dasabuvir is a non-nucleoside inhibitor of the HCV RNA-dependent RNA polymerase encoded by the NS5B gene, which is essential for replication of the viral genome. In a biochemical assay, dasabuvir inhibited a panel of genotype 1a and 1b NS5B polymerases. Based on drug resistance mapping studies of HCV genotypes 1a and 1b, dasabuvir targets the palm domain of the NS5B polymerase, and is therefore referred to as a non-nucleoside NS5B-palm polymerase inhibitor. f 16 6 4 0 0 2 5 NA 8 2 InChI=1S/C26H27N3O5S/c1-26(2,3)22-15-20(29-11-10-23(30)27-25(29)31)14-21(24(22)34-4)18-7-6-17-13-19(28-35(5,32)33)9-8-16(17)12-18/h6-15,28H,1-5H3,(H,27,30,31) COC1=C(C=C(C=C1C(C)(C)C)N1C=CC(=O)NC1=O)C1=CC=C2C=C(NS(C)(=O)=O)C=CC2=C1 28 1 NBRBXGKOEOGLOI-UHFFFAOYSA-N OFM 4698 Al5H31Mg10O39S2(H2O)n 4926 74978-16-8 magaldrate 2 -aldrate composed of aluminium and magnesium hydroxides and sulphates, used as an antacid f NA 2 5455 C10H10ClN5O2 267.67 5355 1.25 -2.46 913088-80-9 95.92 0 cenobamate 9 -bamate " -INDIGO-03252019392D 18 19 0 0 0 0 0 0 0 0999 V2000 -10.6027 -0.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3171 -0.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3171 -1.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6027 -2.0973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8882 -1.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8882 -0.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1737 -0.4473 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.1737 0.3777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4593 -0.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7448 -0.4473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.8882 0.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8882 1.6152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0774 -0.9323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4899 0.3373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6649 0.3373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4099 -0.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6027 0.3777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1737 -2.0973 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 1 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 13 16 2 0 0 0 0 13 10 1 0 0 0 0 10 14 1 0 0 0 0 11 17 2 0 0 0 0 5 18 1 0 0 0 0 M END " The precise mechanism by which cenobamate exerts its therapeutic effects in patients with partial-onset seizures is unknown. Cenobamate has been demonstrated to reduce repetitive neuronal firing by inhibiting voltage-gated sodium currents. It is also a positive allosteric modulator of the gamma-aminobutyric acid (GABAA) ion channel. f 7 2 1 0 1 1 5 NA 7 1 InChI=1S/C10H10ClN5O2/c11-8-4-2-1-3-7(8)9(18-10(12)17)5-16-14-6-13-15-16/h1-4,6,9H,5H2,(H2,12,17)/t9-/m0/s1 NC(=O)O[C@@H](CN1N=CN=N1)C1=CC=CC=C1Cl 13 1 GFHAXPJGXSQLPT-VIFPVBQESA-N ONP 5456 C19H19N3O3 337.379 5356 3.29 -3.81 1446321-46-5 77.24 0 voxelotor 1 " -INDIGO-03252019392D 25 27 0 0 0 0 0 0 0 0999 V2000 -10.6920 0.7804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4064 0.3679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4064 -0.4572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.6920 -0.8697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9775 -0.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9775 0.3679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2630 -0.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5486 -0.4571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8341 -0.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8341 -1.6946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1196 -2.1071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4051 -1.6946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4051 -0.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1196 -0.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6920 -1.6947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3594 -2.1796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.1045 -2.9642 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.2795 -2.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0245 -2.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7883 -2.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0739 -1.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0739 -0.9421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6907 -0.4571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1196 0.3679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8341 0.7804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 4 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 15 16 1 0 0 0 0 15 19 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 16 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 24 25 2 0 0 0 0 M END " Voxelotor is a hemoglobin S (HbS) polymerization inhibitor that binds to HbS with a 1:1 stoichiometry and exhibits preferential partitioning to red blood cells (RBCs). By increasing the affinity of Hb for oxygen, voxelotor demonstrates dose-dependent inhibition of HbS polymerization. Nonclinical studies suggest that voxelotor may inhibit RBC sickling, improve RBC deformability, and reduce whole blood viscosity. f 14 4 1 0 0 1 6 NA 6 1 InChI=1S/C19H19N3O3/c1-13(2)22-16(8-10-21-22)19-14(5-4-9-20-19)12-25-18-7-3-6-17(24)15(18)11-23/h3-11,13,24H,12H2,1-2H3 CC(C)N1N=CC=C1C1=C(COC2=C(C=O)C(O)=CC=C2)C=CC=N1 18 1 FWCVZAQENIZVMY-UHFFFAOYSA-N ONP 5459 C24H28FN3O 393.506 5358 4.09 -3.69 313368-91-1 26.79 0 lumateperone 1 -perone " -INDIGO-03252019392D 31 35 0 0 0 0 0 0 0 0999 V2000 -7.7455 4.3964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4600 3.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4600 3.1589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7455 2.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0311 3.1589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0311 3.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3166 2.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6021 3.1589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3166 1.9214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8877 2.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1732 3.1589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4587 2.7464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7442 3.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4587 1.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7442 1.5089 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0298 1.9214 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0298 2.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4423 0.6519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6173 0.6519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8548 -0.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4423 -0.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6173 -0.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2048 -0.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2048 1.3664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3798 1.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3798 -0.0626 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0327 0.6519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1745 4.3964 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3153 2.3339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4587 1.0964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0327 -0.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 13 12 1 0 0 0 0 12 14 1 0 0 0 0 15 18 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 20 1 0 0 0 0 19 23 1 0 0 0 0 19 18 2 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 25 27 1 0 0 0 0 23 26 1 0 0 0 0 24 19 1 0 0 0 0 16 24 1 0 0 0 0 2 28 1 0 0 0 0 16 29 1 1 0 0 0 15 30 1 1 0 0 0 26 31 1 0 0 0 0 M END " The mechanism of action of lumateperone in the treatment of schizophrenia is unknown. However, the efficacy of lumateperone could be mediated through a combination of antagonist activity at central serotonin 5-HT2A receptors and postsynaptic antagonist activity at central dopamine D2 receptors. f 12 11 1 0 1 1 5 NA 4 0 InChI=1S/C24H28FN3O/c1-26-14-15-28-21-11-13-27(16-20(21)19-4-2-5-22(26)24(19)28)12-3-6-23(29)17-7-9-18(25)10-8-17/h2,4-5,7-10,20-21H,3,6,11-16H2,1H3/t20-,21-/m0/s1 CN1CCN2[C@H]3CCN(CCCC(=O)C4=CC=C(F)C=C4)C[C@H]3C3=C2C1=CC=C3 25 1 HOIIHACBCFLJET-SFTDATJTSA-N ONP 5460 C47H48N3O7S2 831.04 5359 0.48 -7.42 6104-58-1 141.91 1 brilliant Blue G 1 " -INDIGO-03252019392D 59 64 0 0 0 0 0 0 0 0999 V2000 -7.0313 -1.5857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7457 -1.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7457 -2.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0313 -3.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3168 -2.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3168 -1.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6023 -1.5857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6023 -0.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8878 -1.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1734 -1.5857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8878 -2.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1734 -3.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4589 -2.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4589 -1.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6023 0.8893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3168 0.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3168 -0.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8878 -0.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8878 0.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4602 -3.2357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4602 -4.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1747 -2.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7457 -4.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1747 -1.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1747 -0.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8891 -0.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8891 -1.5857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4602 -1.5857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4602 -0.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6036 -0.3482 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -11.3181 -0.7607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1187 0.3192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9391 0.4055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6023 -3.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1734 -0.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6023 1.7143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8878 2.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3168 2.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0312 1.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1734 1.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4589 2.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1734 0.8893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4589 0.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7444 0.8893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7444 1.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0300 2.1268 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3155 1.7143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6175 2.8413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4425 2.8413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7444 -3.2357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0300 -2.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3155 -1.5857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0300 -1.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3155 -3.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6010 -2.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6010 -1.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1134 -1.5857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8279 -1.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5424 -1.5857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 10 14 2 0 0 0 0 10 9 1 0 0 0 0 9 11 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 18 19 1 0 0 0 0 15 19 2 0 0 0 0 17 8 1 0 0 0 0 8 18 2 0 0 0 0 3 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 28 29 1 0 0 0 0 25 29 2 0 0 0 0 27 24 1 0 0 0 0 24 28 2 0 0 0 0 26 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 30 33 2 0 0 0 0 5 34 1 0 0 0 0 18 35 1 0 0 0 0 15 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 37 40 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 41 45 2 0 0 0 0 41 40 1 0 0 0 0 40 42 2 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 2 0 0 0 0 46 49 2 0 0 0 0 13 50 1 0 0 0 0 50 51 1 0 0 0 0 52 53 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 52 56 2 0 0 0 0 53 51 2 0 0 0 0 51 54 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 M CHG 3 20 1 31 -1 47 -1 M END " Brilliant Blue G has been shown to selectively stain the ILM, but not the epiretinal membrane nor the retina, making it easier to visualize the membrane for removal, although the exact mechanism of this selectivity has not been elucidated. f 30 10 7 0 0 1 15 NA 10 1 InChI=1S/C47H49N3O7S2/c1-6-49(31-35-11-9-13-43(29-35)58(51,52)53)40-21-25-45(33(4)27-40)47(37-15-17-38(18-16-37)48-39-19-23-42(24-20-39)57-8-3)46-26-22-41(28-34(46)5)50(7-2)32-36-12-10-14-44(30-36)59(54,55)56/h9-30H,6-8,31-32H2,1-5H3,(H2,51,52,53,54,55,56)/p-1 CCOC1=CC=C(NC2=CC=C(C=C2)C(=C2\C=C/C(/C=C2C)=[N+](/CC)CC2=CC=CC(=C2)S([O-])(=O)=O)\C2=C(C)C=C(C=C2)N(CC)CC2=CC=CC(=C2)S([O-])(=O)=O)C=C1 42 1 YVNQAIFQFWTPLQ-UHFFFAOYSA-M ONP 5461 C22H20F2N4O2 410.425 5360 3.99 -4.57 1369764-02-2 77 0 lemborexant 3 -orexant " -INDIGO-03252019392D 30 33 0 0 0 0 0 0 0 0999 V2000 -5.0223 5.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7368 4.6759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7368 3.8509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0223 3.4384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3079 3.8509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3079 4.6759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4513 5.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5934 5.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5934 3.4384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8789 3.8509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1644 3.4384 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7519 4.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3394 3.4384 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6250 3.8509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0895 3.4384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6250 4.6759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8040 3.8509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5184 5.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8040 4.6759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5184 3.4384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2329 3.8509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2329 4.6759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9474 5.0884 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4142 2.7456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8391 2.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4391 1.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6143 1.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1894 2.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5894 2.7312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2143 0.5809 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 11 10 1 1 0 0 0 13 12 1 0 0 0 0 12 11 1 0 0 0 0 11 13 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 18 19 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 18 22 2 0 0 0 0 19 17 2 0 0 0 0 17 20 1 0 0 0 0 22 23 1 0 0 0 0 13 14 1 1 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 24 29 2 0 0 0 0 29 11 1 0 0 0 0 27 30 1 0 0 0 0 M END " The mechanism of action of lemborexant in the treatment of insomnia is presumed to be through antagonism of orexin receptors. The orexin neuropeptide signaling system plays a role in wakefulness. Blocking the binding of wake-promoting neuropeptides orexin A and orexin B to receptors OX1R and OX2R is thought to suppress wake drive. f 15 6 1 0 2 1 6 NA 6 1 InChI=1S/C22H20F2N4O2/c1-13-19(11-25-14(2)27-13)30-12-22(15-4-3-5-16(23)8-15)9-18(22)21(29)28-20-7-6-17(24)10-26-20/h3-8,10-11,18H,9,12H2,1-2H3,(H,26,28,29)/t18-,22+/m0/s1 CC1=NC=C(OC[C@]2(C[C@H]2C(=O)NC2=CC=C(F)C=N2)C2=CC=CC(F)=C2)C(C)=N1 23 1 MUGXRYIUWFITCP-PGRDOPGGSA-N ONP 4709 C408H674N126O126S2 9424.76 4936 68893-82-3 4123.69 parathyroid hormone 4 A polypeptide hormone (84 amino acid residues) secreted by the PARATHYROID GLANDS which performs the essential role of maintaining intracellular CALCIUM levels in the body. Parathyroid hormone increases intracellular calcium by promoting the release of CALCIUM from BONE, increases the intestinal absorption of calcium, increases the renal tubular reabsorption of calcium, and increases the renal excretion of phosphates. f NA 1 4710 C30H34N4O2 482.628 4937 5.66 -4.66 1256580-46-7 72.36 1 alectinib 1 -tinib " -INDIGO-08151712132D 36 41 0 0 0 0 0 0 0 0999 V2000 -4.8027 0.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5171 0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5171 -0.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8027 -1.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0882 -0.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0882 0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3737 0.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3737 -1.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6593 -0.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6593 0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8747 -0.9621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3898 -0.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8746 0.3728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5391 1.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7186 1.2127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2337 0.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5693 -0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5868 0.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3737 1.3554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9571 -1.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7904 -1.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2316 0.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9461 0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2316 -1.1196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9461 -0.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6606 -1.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6606 -1.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9461 -2.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2316 -1.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3751 -2.3572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.0895 -1.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8040 -2.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8040 -3.1822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0896 -3.5947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3751 -3.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4118 0.7132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 7 10 1 0 0 0 0 5 8 1 0 0 0 0 7 6 1 0 0 0 0 11 12 1 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 13 14 2 0 0 0 0 12 13 1 0 0 0 0 16 18 1 0 0 0 0 7 19 2 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 2 22 1 0 0 0 0 22 23 1 0 0 0 0 3 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 24 25 1 0 0 0 0 24 29 1 0 0 0 0 27 30 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 30 31 1 0 0 0 0 30 35 1 0 0 0 0 18 36 3 0 0 0 0 M END " Alectinib is a tyrosine kinase inhibitor that targets ALK and RET. In nonclinical studies, alectinib inhibited ALK phosphorylation and ALK-mediated activation of the downstream signaling proteins STAT3 and AKT, and decreased tumor cell viability in multiple cell lines harboring ALK fusions, amplifications, or activating mutations. The major active metabolite of alectinib, M4, showed similar in vitro potency and activity. f 14 14 1 1 0 1 3 NA 6 1 InChI=1S/C30H34N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,32H,4,7-14H2,1-3H3 CCC1=CC2=C(C=C1N1CCC(CC1)N1CCOCC1)C(C)(C)C1=C(C3=CC=C(C=C3N1)C#N)C2=O 30 1 KDGFLJKFZUIJMX-UHFFFAOYSA-N ONP 4711 C15H18FN3O2S 323.39 4938 1.73 -3.03 223645-67-8 62.3 0 ripasudil -sudil " -INDIGO-08151712132D 23 25 0 0 0 0 0 0 0 0999 V2000 1.8562 -6.7178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1418 -7.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1418 -7.9554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8562 -8.3679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5707 -7.9554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5707 -7.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1418 -5.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4273 -5.8928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4273 -6.7178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8562 -5.8928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5707 -5.4803 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2852 -6.7179 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9997 -7.1304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9380 -7.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5427 -8.5142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3585 -8.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7710 -7.6768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4696 -6.9088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6813 -6.6656 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8727 -6.0034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6977 -6.0034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5584 -5.8498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2647 -6.0823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 7 10 2 0 0 0 0 1 10 1 0 0 0 0 9 2 1 0 0 0 0 10 11 1 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 13 14 1 0 0 0 0 19 13 1 0 0 0 0 12 20 2 0 0 0 0 12 21 2 0 0 0 0 19 22 1 1 0 0 0 19 23 1 6 0 0 0 M END " Rho-associated kinase inhibitor for the treatment of glaucoma and ocular hypertension f 9 6 0 0 1 0 1 NA 5 1 InChI=1S/C15H18FN3O2S/c1-11-8-17-6-3-7-19(11)22(20,21)14-5-2-4-12-9-18-10-13(16)15(12)14/h2,4-5,9-11,17H,3,6-8H2,1H3/t11-/m0/s1 C[C@H]1CNCCCN1S(=O)(=O)C1=CC=CC2=C1C(F)=CN=C2 18 QSKQVZWVLOIIEV-NSHDSACASA-N 4712 C38H55N5O9S 757.94 4939 7.78 -4.72 923590-37-8 180.52 3 vaniprevir -previr " -INDIGO-08151712132D 57 62 0 0 0 0 0 0 0 0999 V2000 4.9936 -0.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7081 -0.2145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2791 -0.2145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9936 -1.4520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1929 0.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3860 0.7775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9735 0.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5255 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1484 0.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7359 0.7775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1484 1.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9734 1.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7359 -0.6515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3664 -0.6515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0460 -2.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8710 -2.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2835 -2.8972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8710 -3.6117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9980 -2.4847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9980 -3.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0460 -3.6117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3665 -4.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1915 -4.3261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0460 -5.0406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6040 -3.6117 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4290 -3.6117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1915 -2.8972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6040 -2.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3665 -2.8972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7790 -2.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8415 -2.8972 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8415 -4.3261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6620 -2.8109 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8335 -2.0040 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1190 -1.5915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5059 -2.1435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2140 -3.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9591 -4.2086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0210 -3.2525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5730 -3.8656 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3800 -3.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3181 -4.6502 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9320 -4.3071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6349 -2.9094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7390 -4.1356 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.2910 -4.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5255 -3.3387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4535 -3.7231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4626 -5.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0756 -5.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7348 -4.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5107 -5.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3017 -5.6867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0470 -1.2071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6036 -5.0627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7790 -3.6117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4484 -3.6078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 6 12 2 0 0 0 0 7 9 2 0 0 0 0 6 7 1 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 25 23 1 1 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 26 31 1 0 0 0 0 26 32 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 31 33 1 0 0 0 0 31 36 1 0 0 0 0 34 4 1 1 0 0 0 33 37 1 1 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 40 39 1 1 0 0 0 40 41 1 6 0 0 0 40 42 1 0 0 0 0 41 43 1 0 0 0 0 41 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 2 0 0 0 0 45 48 2 0 0 0 0 49 50 1 0 0 0 0 46 49 1 0 0 0 0 50 46 1 0 0 0 0 51 42 1 0 0 0 0 40 51 1 0 0 0 0 42 52 1 6 0 0 0 52 53 1 0 0 0 0 34 54 1 6 0 0 0 42 55 1 1 0 0 0 25 56 1 6 0 0 0 33 57 1 6 0 0 0 M END " inhibits hepatitis C virus NS3/4a protease f 6 27 5 0 0 5 6 NA 14 3 InChI=1S/C38H55N5O9S/c1-7-25-19-38(25,33(46)41-53(49,50)26-14-15-26)40-31(44)29-28-16-18-43(29)32(45)30(36(2,3)4)39-34(47)51-22-37(5,6)17-9-8-11-23-12-10-13-24-20-42(21-27(23)24)35(48)52-28/h10,12-13,25-26,28-30H,7-9,11,14-22H2,1-6H3,(H,39,47)(H,40,44)(H,41,46)/t25-,28-,29+,30-,38-/m1/s1 CC[C@@H]1C[C@]1(NC(=O)[C@@H]1[C@H]2CCN1C(=O)[C@@H](NC(=O)OCC(C)(C)CCCCC1=C3CN(CC3=CC=C1)C(=O)O2)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1 40 KYLWQAGGDVJPKM-ZBVFNZHQSA-N 4733 C274H411N65O81S6 6104.04 4960 844439-96-9 2356.52 insulin degludec 5 insulin degludec is a long-acting basal human insulin analog for subcutaneous injection, differs from human insulin in that the amino acid threonine in position B30 has been omitted and a side-chain consisting of glutamic acid and a C16 fatty acid has been attached f NA 3 4755 C256H381N65O79S6 5825.6 4981 116094-23-6 2345.16 insulin aspart 26 Insulin that has been modified to contain an ASPARTIC ACID instead of a PROLINE at position 38 of the B-chain. f NA 13 4758 C23H32N5O10SY 660.5 4984 206181-63-7 ibritumomab tiuxetan 2 -xetan 90Y-labeled anti-CD20 monoclonal antibody for radioimmunotherapy for patients with relapsed B-cell non-Hodgkin's lymphoma f NA 2 4759 C267H402N64O76S6 5916.89 4985 169148-63-4 2252.82 insulin detemir 9 A recombinant long-acting insulin and hypoglycemic agent in which a MYRISTIC ACID is conjugated to a LYSINE at position B29. It is used to manage BLOOD GLUCOSE levels in patients with DIABETES MELLITUS. f NA 7 4767 C17H16FN3O2S 345.39 4993 2.54 -3.85 881681-00-1 63.99 0 vonoprazan " -INDIGO-08151712142D 24 26 0 0 0 0 0 0 0 0999 V2000 -6.6295 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0420 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6295 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8045 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3920 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8045 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5670 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0820 -1.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2974 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2975 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0820 -0.1576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6300 -1.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8763 -1.3869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2089 -1.8718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3370 0.6270 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7849 1.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9780 1.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4259 1.6817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6808 2.4664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4878 2.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0399 2.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7495 1.3415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0514 0.2145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3920 -2.2540 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 16 17 1 0 0 0 0 16 21 2 0 0 0 0 15 22 2 0 0 0 0 15 23 2 0 0 0 0 4 24 1 0 0 0 0 M END " a potassium-competitive proton pump blocker for the treatment of acid-related disorders. Its potential to combat cytokine release syndrome (CRS) in patients with severely ill COVID-19 was investigated. Accordingly, it is recommended to use tocilizumabin combination with dexamethasone (or another corticosteroid at an equivalent dose) in certain hospitalized patients who are exhibiting rapid respiratory decompensation caused by COVID-19. f 15 2 0 0 1 0 4 NA 5 1 InChI=1S/C17H16FN3O2S/c1-19-10-13-9-17(15-6-2-3-7-16(15)18)21(12-13)24(22,23)14-5-4-8-20-11-14/h2-9,11-12,19H,10H2,1H3 CNCC1=CN(C(=C1)C1=CC=CC=C1F)S(=O)(=O)C1=CC=CN=C1 19 BFDBKMOZYNOTPK-UHFFFAOYSA-N ONP 4772 C6H9AlO6 204.114 4998 139-12-8 aluminum acetate 11 astringent for temporary relief of minor skin irritations f NA 11 4777 C257H383N65O77S6 5807.63 5002 133107-64-9 2299.07 insulin lispro 32 Insulin that has been modified so that the B-chain contains a LYSINE at position 28 instead of a PROLINE and a PROLINE at position 29 instead of a LYSINE. It is used to manage BLOOD GLUCOSE levels in patients with TYPE 2 DIABETES. f NA 17 4778 C257H383N65O77S6 5807.63 5003 11061-68-0 2299.07 insulin human 34 Insulin (51 aa, ~6 kDa) is encoded by the human INS gene. This protein is involved in the direct regulation of glucose metabolism. f NA 23 4784 C26H39N5O5S 533.69 5005 3.78 -3.24 862189-95-5 114.78 1 mirodenafil -afil " -INDIGO-08151712142D 37 40 0 0 0 0 0 0 0 0999 V2000 -5.4804 0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1948 0.2652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1948 -0.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4804 -0.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7659 -0.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7659 0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9813 -0.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4964 -0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9813 0.5201 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9093 -0.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6238 -0.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3383 -0.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3383 -1.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6238 -2.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9093 -1.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0527 -0.5598 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -9.7672 -0.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.4817 -0.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1962 -0.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1962 -1.7973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.4817 -2.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7672 -1.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9107 -2.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6251 -1.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3396 -2.2098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1948 -2.2098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4804 -1.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7659 -2.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4804 1.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7263 1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9193 1.4762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7264 -1.5994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9194 -1.7709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6645 -2.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0514 -1.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6361 0.0235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4694 0.0235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 3 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 15 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 1 29 2 0 0 0 0 9 30 1 0 0 0 0 30 31 1 0 0 0 0 7 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 28 35 1 0 0 0 0 16 36 2 0 0 0 0 16 37 2 0 0 0 0 M END " phosphodiesterase type V inhibitor f 6 16 4 0 0 2 10 NA 10 2 InChI=1S/C26H39N5O5S/c1-4-7-19-18-30(6-3)24-23(19)27-25(28-26(24)33)21-17-20(8-9-22(21)36-16-5-2)37(34,35)31-12-10-29(11-13-31)14-15-32/h8-9,17-18,23-24,32H,4-7,10-16H2,1-3H3,(H,27,28,33) CCCOC1=CC=C(C=C1C1=NC2C(N(CC)C=C2CCC)C(=O)N1)S(=O)(=O)N1CCN(CCO)CC1 24 YIEAVVIJPFEHCX-UHFFFAOYSA-N 4773 4999 9025-60-9 elosulfase alfa 1 -ase BMN-100 and BMN 110 are recombinant GALNS; RefSeq NM_000512 f NA 1 4817 C21H32Cl2N4O 427.41 5037 4.78 -4.19 839712-12-8 38.82 0 cariprazine 5 " -INDIGO-08151712142D 28 30 0 0 0 0 0 0 0 0999 V2000 2.3866 -1.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6721 -2.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6721 -3.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3866 -3.4179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1011 -3.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1011 -2.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3866 -0.9428 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8155 -1.7679 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9577 -1.7679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9577 -0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2432 -0.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4713 -0.9428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4713 -1.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2432 -2.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1858 -0.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9003 -0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6147 -0.5304 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6147 0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3292 0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0437 0.2947 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0437 -0.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3292 -0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7582 0.7071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4726 0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1871 0.7071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4726 -0.5304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9016 0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1871 1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 6 8 1 0 0 0 0 2 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 17 16 1 6 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 20 23 1 1 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 M END " The efficacy of cariprazine could be mediated through a combination of partial agonist activity at central dopamine D2 and serotonin 5-HT1A receptors and antagonist activity at serotonin 5-HT2A receptors. f 6 14 1 0 2 1 5 NA 5 1 InChI=1S/C21H32Cl2N4O/c1-25(2)21(28)24-17-8-6-16(7-9-17)10-11-26-12-14-27(15-13-26)19-5-3-4-18(22)20(19)23/h3-5,16-17H,6-15H2,1-2H3,(H,24,28)/t16-,17- CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)C2=C(Cl)C(Cl)=CC=C2)CC1 17 1 KPWSJANDNDDRMB-QAQDUYKDSA-N ONP 4838 C21H21N3O3 363.417 5058 3.39 -3.55 245765-41-7 82.53 0 ozenoxacin 2 -oxacin " -INDIGO-08151712152D 27 30 0 0 0 0 0 0 0 0999 V2000 -5.2152 1.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9296 0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9296 -0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2152 -0.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5007 -0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5007 0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7862 1.2081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7862 -0.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0718 -0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0718 0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7862 -1.2670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7862 2.0331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3573 -0.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6428 -0.0295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3573 -1.2670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3738 2.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1987 2.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2152 2.0331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6441 1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6441 2.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3586 2.4455 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0731 2.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0731 1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3586 0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7875 0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7876 2.4455 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.5020 2.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 7 10 1 0 0 0 0 7 6 1 0 0 0 0 5 8 1 0 0 0 0 8 11 2 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 16 17 1 0 0 0 0 12 16 1 0 0 0 0 17 12 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 19 20 1 0 0 0 0 19 24 2 0 0 0 0 23 25 1 0 0 0 0 22 26 1 0 0 0 0 26 27 1 0 0 0 0 M END " Ozenoxacin is a quinolone antimicrobial drug. The mechanism of action involves the inhibition of bacterial DNA replication enzymes, DNA gyrase A and topoisomerase IV. Ozenoxacin has been shown to be bactericidal against S. aureus and S. pyogenes organisms. Ozenoxacin is used as topical treatment for impetigo and other infectious dermatological conditions. f 11 6 4 0 0 2 4 NA 6 2 InChI=1S/C21H21N3O3/c1-11-8-13(9-23-20(11)22-3)15-6-7-16-18(12(15)2)24(14-4-5-14)10-17(19(16)25)21(26)27/h6-10,14H,4-5H2,1-3H3,(H,22,23)(H,26,27) CNC1=C(C)C=C(C=N1)C1=C(C)C2=C(C=C1)C(=O)C(=CN2C1CC1)C(O)=O 22 2 XPIJWUTXQAGSLK-UHFFFAOYSA-N ONP 4822 5042 82030-87-3 somatrem som- was MH (1997-2002), demoted; an analog of the synthetic human growth hormone (human somatropin) in which a methionyl amino-acid residue is added. It may be produced in bacteria from recombinant DNA. It is used in therapy for growth hormone deficiency. Do not confuse somatrem with sometribove (methionyl bovine somatotropin). f NA 4823 5043 85897-35-4 sacrosidase 1 -ase A glycoside hydrolase found primarily in PLANTS and YEASTS. It has specificity for beta-D-fructofuranosides such as SUCROSE. f NA 1 4835 5055 1362509-93-0 idarucizumab 1 -zumab an anticoagulant reversal agent that targets dabigatran f NA 1 4839 C29H32Cl2N2O5S 591.54 5059 7.92 -6.61 1110766-97-6 97.75 2 lusutrombopag 1 " -INDIGO-08151712152D 39 41 0 0 0 0 0 0 0 0999 V2000 -4.9500 0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6645 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6645 -1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9500 -1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2355 -1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2355 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9500 -2.2393 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5211 -1.4143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8066 -1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5211 0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2355 -2.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6645 -2.6518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3789 -2.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0934 -2.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8079 -2.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5224 -2.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2368 -2.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9513 -2.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7674 -0.0998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2154 0.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6279 1.2277 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4348 1.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3949 0.4270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9100 1.0944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0895 1.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2455 1.8481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2461 0.2545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0666 0.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5515 0.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2159 1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3954 1.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3720 0.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8569 1.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6774 1.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5214 2.1706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1623 1.9981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0129 0.5770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7009 2.2568 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4021 -0.5854 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 6 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 10 19 1 0 0 0 0 10 22 2 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 25 27 1 0 0 0 0 25 31 2 0 0 0 0 29 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 2 0 0 0 0 30 38 1 0 0 0 0 28 39 1 0 0 0 0 M END " a thrombopoietin receptor agonist f 15 10 4 0 2 2 13 NA 7 2 InChI=1S/C29H32Cl2N2O5S/c1-5-6-7-8-12-38-18(3)20-10-9-11-21(26(20)37-4)25-16-39-29(32-25)33-27(34)19-14-23(30)22(24(31)15-19)13-17(2)28(35)36/h9-11,13-16,18H,5-8,12H2,1-4H3,(H,35,36)(H,32,33,34)/b17-13+/t18-/m0/s1 CCCCCCO[C@@H](C)C1=CC=CC(C2=CSC(NC(=O)C3=CC(Cl)=C(\C=C(/C)C(O)=O)C(Cl)=C3)=N2)=C1OC 21 1 NOZIJMHMKORZBA-KJCUYJGMSA-N ONP 4840 C15H13FO2 244.265 5060 3.75 -3.99 51543-39-6 37.3 0 esflurbiprofen -profen " -INDIGO-08151712152D 18 19 0 0 0 0 0 0 0 0999 V2000 -5.0089 -0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7234 -1.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7234 -1.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0089 -2.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2945 -1.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2945 -1.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5800 -0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8655 -1.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1510 -0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1510 0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8655 0.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5800 0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2944 0.5598 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4365 0.5598 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4365 1.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7221 0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0076 0.5598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7221 -0.6777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 12 13 1 0 0 0 0 10 14 1 0 0 0 0 14 15 1 6 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 M END " f 12 2 1 0 1 1 3 NA 2 1 InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)/t10-/m0/s1 C[C@H](C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1 13 SYTBZMRGLBWNTM-JTQLQIEISA-N 4842 C28H33N7O2 499.619 5062 4.6 -4.35 1421373-65-0 87.55 0 osimertinib 2 -tinib " -INDIGO-08151712152D 37 40 0 0 0 0 0 0 0 0999 V2000 -0.5893 1.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3038 1.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3038 0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5893 -0.0589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1252 0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1252 1.1786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0182 -0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8397 -0.0589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5541 0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2686 -0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9831 0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9831 1.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2686 1.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5541 1.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2686 -0.8839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5541 -1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6976 1.5911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2686 2.4161 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6976 2.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4120 1.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1265 1.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8410 1.1786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5554 1.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8410 0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5541 2.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5541 3.6536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8397 2.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1252 2.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7719 0.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3239 -0.3364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9114 -1.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1045 -0.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1664 -1.8356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6144 -2.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8074 -2.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5524 -1.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1444 -0.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 18 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 7 29 2 0 0 0 0 7 32 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 31 33 1 0 0 0 0 32 36 1 0 0 0 0 30 37 1 0 0 0 0 M END " Osimertinib is a kinase inhibitor of the epidermal growth factor receptor (EGFR), which binds irreversibly to certain mutant forms of EGFR (T790M, L858R, and exon 19 deletion) at approximately 9-fold lower concentrations than wild-type. In cultured cells and animal tumor implantation models, osimertinib exhibited anti-tumor activity against NSCLC lines harboring EGFR-mutations (T790M/L858R, L858R, T790M/exon 19 deletion, and exon 19 deletion) and, to a lesser extent, wild-type EGFR amplifications. f 18 7 3 0 0 1 10 NA 9 2 InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32) COC1=C(NC2=NC=CC(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C 25 1 DUYJMQONPNNFPI-UHFFFAOYSA-N ONP 4871 C21H34N2O4 378.513 5090 2.44 -4.24 664338-39-0 82.81 0 arterolane " -INDIGO-08151712152D 30 34 0 0 0 0 0 0 0 0999 V2000 -1.0312 1.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8562 1.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2687 0.7366 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8563 0.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0313 0.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6187 0.7366 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7879 1.3778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5581 1.0821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5149 0.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7181 0.0447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0957 0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8102 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5247 0.3241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8102 1.5616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2391 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9536 0.3241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2391 1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9536 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2062 1.4511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7490 0.9708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9831 0.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9831 -1.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7490 -1.8793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5149 -1.1668 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7785 -0.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7785 -1.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0640 -0.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4930 -0.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7490 1.7958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8005 -1.5793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 3 10 1 6 0 0 0 3 7 1 1 0 0 0 6 11 1 1 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 6 19 1 6 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 20 28 1 0 0 0 0 26 22 1 0 0 0 0 27 24 1 0 0 0 0 24 9 1 0 0 0 0 20 9 1 0 0 0 0 20 29 1 6 0 0 0 24 30 1 6 0 0 0 M END " a trioxolane with antimalarial activity f 0 20 1 0 0 1 3 NA 6 2 InChI=1S/C21H34N2O4/c1-19(2,22)23-18(24)12-13-3-5-20(6-4-13)25-21(27-26-20)16-8-14-7-15(10-16)11-17(21)9-14/h13-17H,3-12,22H2,1-2H3,(H,23,24)/t13-,14?,15?,16-,17+,20+,21? CC(C)(N)NC(=O)C[C@H]1CC[C@]2(CC1)OOC1(O2)[C@H]2CC3CC(C2)C[C@H]1C3 22 BRJULSXZDFYSPG-MSMJXPJBSA-N 4973 C65H89GaN14O18S2 1486.55 5185 459831-08-4 434.43 gallium (68Ga) edotreotide A radioconjugate consisting of the octreotide derivative edotreotide labeled with gallium 68 (Ga-68) with potential application in somatostatin receptor (SSTR) imaging in conjunction with positron emission tomography (PET). Similar to octreotide, gallium Ga 68-edotreotide binds to SSTRs, especially type 2 receptors, present on the cell membranes of many types of neuroendocrine tumor cells and their metastases, thereby allowing for imaging of SSTR-expressing cells upon PET. Gallium Ga 68-edotreotide is produced by substituting tyrosine for phenylalanine at the 3 position of the somatostatin analogue octreotide (Tyr3-octreotide or TOC) and chelating the substituted octreotide to Ga-68 via the macrocyclic chelating agent dodecanetetraacetic acid (DOTA). f NA 4855 C17H14BrN3O2S 404.28 5075 4.01 -4.72 878672-00-5 68.01 0 lesinurad 1 " -INDIGO-08151712152D 24 27 0 0 0 0 0 0 0 0999 V2000 -0.0589 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7734 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7734 -2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0589 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6555 -2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6555 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7734 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4879 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4879 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0589 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3700 -1.0312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4879 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3129 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9004 -3.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1237 -1.3668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6757 -0.7537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2632 -0.0393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4563 -0.2108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8432 0.3413 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.2952 -2.1738 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0798 -2.4287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6929 -1.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4776 -2.1316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5214 -1.0697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 7 10 2 0 0 0 0 1 10 1 0 0 0 0 9 2 1 0 0 0 0 6 11 1 0 0 0 0 3 12 1 0 0 0 0 13 14 1 0 0 0 0 12 13 1 0 0 0 0 14 12 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 11 15 1 0 0 0 0 11 18 1 0 0 0 0 18 19 1 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 M END " Lesinurad reduces serum uric acid levels by inhibiting the function of transporter proteins involved in uric acid reabsorption in the kidney. Lesinurad inhibited the function of two apical transporters responsible for uric acid reabsorption, uric acid transporter 1 (URAT1) and organic anion transporter 4 (OAT4), with IC50 values of 7.3 and 3.7 μM, respectively. URAT1 is responsible for the majority of the reabsorption of filtered uric acid from the renal tubular lumen. OAT4 is a uric acid transporter associated with diuretic-induced hyperuricemia. f 12 4 1 0 1 1 4 NA 5 1 InChI=1S/C17H14BrN3O2S/c18-16-19-20-17(24-9-15(22)23)21(16)14-8-7-11(10-5-6-10)12-3-1-2-4-13(12)14/h1-4,7-8,10H,5-6,9H2,(H,22,23) OC(=O)CSC1=NN=C(Br)N1C1=C2C=CC=CC2=C(C=C1)C1CC1 20 1 FGQFOYHRJSUHMR-UHFFFAOYSA-N OFM 4856 C18H15FeO9 431.154 5076 33725-54-1 157.8 ferric maltol potential use as an oral therapy for iron deficiency anemia f NA 4857 C26H32N4O4S 496.63 5077 4.18 -5.06 475086-01-2 101.49 0 selexipag 9 -nepag " -INDIGO-08151712152D 35 37 0 0 0 0 0 0 0 0999 V2000 -2.9759 0.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6904 -0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6904 -1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9759 -1.5616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2614 -1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2614 -0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4048 0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4048 -1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1193 -1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8338 -1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8338 -2.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1193 -2.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4048 -2.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4048 0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1193 1.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8338 0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8338 0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1193 -0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5470 0.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5469 0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8325 -0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8325 1.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2614 1.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1180 0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5965 -0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3109 0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0254 -0.3241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7399 0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4543 -0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1688 0.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4543 -1.1491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8833 -0.3241 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5978 0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4708 -1.0386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2958 -1.0386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 7 14 1 0 0 0 0 7 18 2 0 0 0 0 6 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 32 35 2 0 0 0 0 M END " an oral prostacyclin receptor (IP receptor) agonist that is structurally distinct from prostacyclin, indicated for the treatment of pulmonary arterial hypertension, selexipag is hydrolyzed by carboxylesterase 1 to yield its active metabolite, which is approximately 37-fold as potent as selexipag, selexipag and the active metabolite are selective for the IP receptor versus other prostanoid receptors (EP1-4, DP, FP and TP) f 16 9 1 0 0 1 11 NA 8 1 InChI=1S/C26H32N4O4S/c1-20(2)30(16-10-11-17-34-19-24(31)29-35(3,32)33)23-18-27-25(21-12-6-4-7-13-21)26(28-23)22-14-8-5-9-15-22/h4-9,12-15,18,20H,10-11,16-17,19H2,1-3H3,(H,29,31) CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)C1=CN=C(C2=CC=CC=C2)C(=N1)C1=CC=CC=C1 23 1 QXWZQTURMXZVHJ-UHFFFAOYSA-N ONP 4858 C24H24N4O5S 480.54 5078 4.37 -4.42 607723-33-1 102.88 0 lobeglitazone -glitazone " -INDIGO-08151712152D 35 38 0 0 0 0 0 0 0 0999 V2000 -5.8045 1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5189 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5189 0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8045 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0900 0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0900 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2334 1.5616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9479 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3755 -0.0884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6611 0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9466 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2321 0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2321 1.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9466 1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6611 1.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5176 -0.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8032 0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5176 -0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0887 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6258 0.3241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3403 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3403 -0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0548 -1.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7692 -0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7692 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0547 0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4837 -1.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1982 -0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9519 -1.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5039 -0.6359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0914 0.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2844 -0.0929 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1234 -2.0559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4269 0.8323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1982 -1.7384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 24 27 1 0 0 0 0 28 27 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 28 29 1 0 0 0 0 28 32 1 0 0 0 0 29 33 2 0 0 0 0 31 34 2 0 0 0 0 28 35 1 0 0 0 0 M END " putative antidiabetic agent for type 2 diabetes t 16 6 2 0 0 2 10 NA 9 1 InChI=1S/C24H24N4O5S/c1-28(21-14-22(26-15-25-21)33-19-9-7-17(31-2)8-10-19)11-12-32-18-5-3-16(4-6-18)13-20-23(29)27-24(30)34-20/h3-10,14-15,20H,11-13H2,1-2H3,(H,27,29,30) COC1=CC=C(OC2=CC(=NC=N2)N(C)CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1 25 CHHXEZSCHQVSRE-UHFFFAOYSA-N 4859 C20H25N3O4 371.437 5079 -0.01 -2.91 378746-64-6 96.1 0 nemonoxacin -oxacin " -INDIGO-08151712152D 27 30 0 0 0 0 0 0 0 0999 V2000 -6.1286 0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8430 -0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8430 -0.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1286 -1.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4141 -0.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4141 -0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6996 0.2652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6996 -1.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9852 -0.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9852 -0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6996 -2.2098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6996 1.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2872 1.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1121 1.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2707 -1.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5562 -0.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2707 -2.2098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1286 1.0902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5575 0.2652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5575 1.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2720 1.5027 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.9865 1.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9865 0.2652 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.2720 -0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2720 2.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7009 -0.1473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8430 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 7 10 1 0 0 0 0 5 8 1 0 0 0 0 7 6 1 0 0 0 0 8 11 2 0 0 0 0 7 12 1 0 0 0 0 13 14 1 0 0 0 0 12 13 1 0 0 0 0 14 12 1 0 0 0 0 9 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 21 25 1 6 0 0 0 23 26 1 1 0 0 0 18 27 1 0 0 0 0 M END " has antibacterial activity f 6 10 4 0 0 2 4 NA 7 2 InChI=1S/C20H25N3O4/c1-11-7-12(21)9-22(8-11)16-6-5-14-17(19(16)27-2)23(13-3-4-13)10-15(18(14)24)20(25)26/h5-6,10-13H,3-4,7-9,21H2,1-2H3,(H,25,26)/t11-,12-/m0/s1 COC1=C(C=CC2=C1N(C=C(C(O)=O)C2=O)C1CC1)N1C[C@@H](C)C[C@H](N)C1 20 AVPQPGFLVZTJOR-RYUDHWBXSA-N 3153 C10F18 462.081 2103 3.42 -3.91 306-94-5 0 perflunafene perflu- " -INDIGO-08151712112D 28 29 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.1017 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -1.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -1.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.5835 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -3.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -3.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4300 -0.7372 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2430 -0.8785 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -1.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2430 -0.8785 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4300 -0.7372 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -1.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4444 -3.9542 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2430 -3.8067 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -2.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2430 -3.8067 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -3.9992 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -2.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7078 -1.1508 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2382 -2.0703 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2382 -2.0703 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7078 -1.1508 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7078 -3.5344 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2382 -2.6150 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2382 -2.6150 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7078 -3.5344 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 14 17 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 20 27 1 0 0 0 0 20 28 1 0 0 0 0 M END " f 0 10 0 0 18 0 0 NA 0 0 InChI=1S/C10F18/c11-1-2(12,5(17,18)9(25,26)7(21,22)3(1,13)14)6(19,20)10(27,28)8(23,24)4(1,15)16 FC1(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C1(F)F 9 UWEYRJFJVCLAGH-UHFFFAOYSA-N 4908 C5H7N5O 153.145 5125 -1.6 -1.77 3614-47-9 105.86 0 hydracarbazine " -INDIGO-08151712152D 11 11 0 0 0 0 0 0 0 0999 V2000 -2.5929 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3073 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3073 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5929 -1.0313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8784 -0.6188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8784 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0218 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0218 -1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7363 -0.6187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1639 0.6188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4494 0.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 6 10 2 0 0 0 0 10 11 1 0 0 0 0 M END " A hydrazinopyridazine-based diuretic with antihypertensive activity. Hydracarbazine is no longer marketed. f 0 0 5 0 0 3 1 NA 6 3 InChI=1S/C5H7N5O/c6-5(11)3-1-2-4(8-7)10-9-3/h1-2H,7H2,(H2,6,11)(H,8,10) N\N=C1/NN=C(C=C1)C(N)=O 8 WRYZEGZNBYOMLE-UHFFFAOYSA-N 5008 C11H14N2O 190.246 5217 -0.41 -1.37 485-35-8 32.34 0 cytisine " -INDIGO-08151712152D 16 18 0 0 0 0 0 0 0 0999 V2000 -2.1804 0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8948 0.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8948 -0.2947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1804 -0.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4659 -0.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4659 0.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4782 1.1137 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3032 1.1137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8865 0.5304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8865 -0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3032 -0.8780 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4782 -0.8780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1804 -1.5322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1625 1.8759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6189 -1.6402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4782 0.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 2 7 1 0 0 0 0 12 3 1 0 0 0 0 4 13 2 0 0 0 0 7 14 1 0 0 0 0 11 15 1 0 0 0 0 7 16 1 1 0 0 0 11 16 1 1 0 0 0 M END " RN given refers to (R)-isomer; structure f 0 6 5 0 0 1 0 NA 3 1 InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2/t8-,9+/m0/s1 O=C1C=CC=C2[C@H]3CNC[C@H](C3)CN12 16 ANJTVLIZGCUXLD-DTWKUNHWSA-N 4910 5127 154361-48-5 arcitumomab -omab a commercially available IgG(1) antibody against 200-kDa CEA f NA 4911 5128 53858-86-9 ferric carboxymaltose 1 effective for treatment of postpartum anemia f NA 1 4917 5134 606138-08-3 catridecacog -cog f NA 5020 C24H38N2O4 418.578 5227 3.77 -4.04 1025504-45-3 74.02 0 valbenazine 5 " -INDIGO-08151712152D 31 33 0 0 0 0 0 0 0 0999 V2000 -1.0607 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7752 -0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7752 -1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0607 -1.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3462 -1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3462 -0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3682 -0.2357 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3682 -1.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 -1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 -0.6482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4897 -1.8857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4897 -0.2357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2041 -0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4897 -2.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 1.0018 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3682 0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7971 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7971 0.5893 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3463 0.1768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5116 1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 1.8268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3682 2.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3682 3.0643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3463 1.8268 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0607 2.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7752 1.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0607 3.0643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2261 0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9406 1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2261 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3463 1.0018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 5 8 1 0 0 0 0 7 6 1 0 0 0 0 3 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 15 18 1 0 0 0 0 16 7 1 0 0 0 0 10 17 1 0 0 0 0 7 19 1 6 0 0 0 18 20 1 6 0 0 0 15 21 1 1 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 20 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 24 31 1 1 0 0 0 M END " The mechanism of action of valbenazine in the treatment of tardive dyskinesia is unknown, but is thought to be mediated through the reversible inhibition of vesicular monoamine transporter 2 (VMAT2), a transporter that regulates monoamine uptake from the cytoplasm to the synaptic vesicle for storage and release. f 6 17 1 0 0 1 8 NA 6 1 InChI=1S/C24H38N2O4/c1-14(2)9-17-13-26-8-7-16-10-21(28-5)22(29-6)11-18(16)19(26)12-20(17)30-24(27)23(25)15(3)4/h10-11,14-15,17,19-20,23H,7-9,12-13,25H2,1-6H3/t17-,19-,20-,23+/m1/s1 COC1=CC2=C(C=C1OC)[C@H]1C[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H](CC(C)C)CN1CC2 17 1 GEJDGVNQKABXKG-CFKGEZKQSA-N ONP 4998 C234H323N61Na17O128P17S17 7500.86 5207 1258984-36-9 2257.9 nusinersen 1 -rsen Nusinersen is a modified antisense oligonucleotide, where the 2' hydroxy groups of the ribofuranosyl rings are replaced with 2'-O-2-methoxyethyl groups and the phosphate linkages are replaced with phosphorothioate linkages. Nusinersen binds to a specific sequence in the intron downstream of exon 7 of the SMN2 transcript. Nusinersen is designed to treat spinal muscular atrophy (SMA) caused by mutations in chromosome 5q that lead to SMN protein deficiency. Using in vitro assays and studies in transgenic animal models of SMA, SPINRAZA was shown to increase exon 7 inclusion in SMN2 messenger ribonucleic acid (mRNA) transcripts and production of full-length SMN protein. f NA 1 4999 C65H104N18O26S4 1681.89 5208 -2.52 -3.83 467426-54-6 718.13 plecanatide 2 -tide " -INDIGO-08151712152D 114115 0 0 0 0 0 0 0 0999 V2000 22.0322 -3.2476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.8487 -3.1296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.7073 -2.2829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.9731 -2.0839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.2305 0.7167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.9305 2.1225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.3651 4.2414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.5856 2.5657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.4999 0.3966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.8954 2.9304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.7048 4.0652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9397 5.5960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8814 4.3047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3603 3.7452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1753 2.3043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.4734 1.5468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5604 -0.8618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4698 -1.3814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4819 -1.8335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9793 -2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3910 -2.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2270 -2.7557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.1851 -3.6282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1652 -2.3376 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.9258 -1.0699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8882 -2.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3115 -1.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7664 -0.9575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0038 -1.1802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9607 -0.1702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8071 -2.2392 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.0761 -3.1968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0318 -0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1709 -2.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4541 -2.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3031 -3.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7727 -4.3773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5012 -3.9362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3519 -1.3793 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.1156 -0.7480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1481 1.7283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3094 2.3252 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 17.1784 2.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1446 1.8121 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.3427 0.8081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0691 3.7223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1890 3.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0157 3.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8783 3.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3171 2.5676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5843 3.7849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2759 2.8860 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.7083 4.3105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8876 3.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9394 6.2582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7389 5.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5149 4.1561 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.9927 6.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1701 5.8759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6803 4.4034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7368 0.7526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1943 0.3658 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 16.7584 0.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4276 1.5751 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.4560 -0.1153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7072 2.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6623 0.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7324 1.1919 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.7924 1.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8816 0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0669 2.5021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2316 3.4141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8913 2.5065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6859 1.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8809 1.2444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.6483 1.5133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0851 3.0404 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.3658 3.4120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5130 5.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0604 6.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3014 4.7859 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.1801 6.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4502 5.6956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1127 4.3688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6046 5.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8639 6.5942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1299 5.7668 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.9377 5.6600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1489 3.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5031 2.6272 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14.7493 3.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9993 3.4583 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.6746 2.8136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9880 3.1147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9997 5.3006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5281 3.7413 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1309 4.6115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9742 4.4439 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1232 3.1251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6361 1.5188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8301 1.7782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4091 0.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6406 0.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 0.1398 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14.7467 0.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9625 0.8928 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.7989 0.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2787 -1.6692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5946 -4.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3926 -2.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1542 -1.6565 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.4219 -3.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1167 -3.3506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8540 -2.3994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 19 3 1 0 0 0 0 26 4 1 0 0 0 0 33 5 1 0 0 0 0 41 6 1 0 0 0 0 46 7 1 0 0 0 0 54 8 1 0 0 0 0 61 9 1 0 0 0 0 66 10 1 0 0 0 0 72 11 1 0 0 0 0 79 12 1 0 0 0 0 85 13 1 0 0 0 0 89 14 1 0 0 0 0 94 15 1 0 0 0 0 100 16 1 0 0 0 0 103 17 1 0 0 0 0 108 18 1 0 0 0 0 90 42 1 0 0 0 0 62104 1 0 0 0 0 24 2 1 6 0 0 0 24 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 24 19 1 0 0 0 0 19 25 2 0 0 0 0 31 3 1 6 0 0 0 31 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 31 26 1 0 0 0 0 26 32 2 0 0 0 0 39 4 1 1 0 0 0 39 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 39 33 1 0 0 0 0 33 40 2 0 0 0 0 44 5 1 1 0 0 0 44 43 1 0 0 0 0 43 42 1 0 0 0 0 44 41 1 0 0 0 0 41 45 2 0 0 0 0 52 6 1 6 0 0 0 52 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 2 0 0 0 0 52 46 1 0 0 0 0 46 53 2 0 0 0 0 58 59 1 0 0 0 0 59 55 1 0 0 0 0 59 56 1 0 0 0 0 56 57 1 0 0 0 0 57 7 1 6 0 0 0 57 54 1 0 0 0 0 54 60 2 0 0 0 0 64 8 1 6 0 0 0 64 63 1 0 0 0 0 63 62 1 0 0 0 0 64 61 1 0 0 0 0 61 65 2 0 0 0 0 69 70 1 0 0 0 0 70 67 1 0 0 0 0 70 68 1 0 0 0 0 68 9 1 6 0 0 0 68 66 1 0 0 0 0 66 71 2 0 0 0 0 77 10 1 1 0 0 0 77 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 74 76 2 0 0 0 0 77 72 1 0 0 0 0 72 78 2 0 0 0 0 82 83 1 0 0 0 0 83 80 1 0 0 0 0 83 81 1 0 0 0 0 81 11 1 6 0 0 0 81 79 1 0 0 0 0 79 84 2 0 0 0 0 86 87 1 0 0 0 0 87 12 1 6 0 0 0 87 85 1 0 0 0 0 85 88 2 0 0 0 0 92 13 1 1 0 0 0 92 91 1 0 0 0 0 91 90 1 0 0 0 0 92 89 1 0 0 0 0 89 93 2 0 0 0 0 97 98 1 0 0 0 0 98 95 1 1 0 0 0 98 96 1 0 0 0 0 96 14 1 6 0 0 0 96 94 1 0 0 0 0 94 99 2 0 0 0 0 15101 1 0 0 0 0 101100 1 0 0 0 0 100102 2 0 0 0 0 106 16 1 1 0 0 0 106105 1 0 0 0 0 105104 1 0 0 0 0 106103 1 0 0 0 0 103107 2 0 0 0 0 112113 1 0 0 0 0 113109 1 0 0 0 0 113110 1 0 0 0 0 110111 1 0 0 0 0 111 17 1 1 0 0 0 111108 1 0 0 0 0 108114 2 0 0 0 0 M END " Plecanatide is structurally related to human uroguanylin, and similar to uroguanylin, plecanatide functions as a guanylate cyclase-C (GC-C) agonist. Both plecanatide and its active metabolite bind to GC-C and act locally on the luminal surface of the intestinal epithelium. Activation of GC-C results in an increase in both intracellular and extracellular concentrations of cyclic guanosine monophosphate (cGMP). Elevation of intracellular cGMP stimulates secretion of chloride and bicarbonate into the intestinal lumen, mainly through activation of the cystic fibrosis transmembrane conductance regulator (CFTR) ion channel, resulting in increased intestinal fluid and accelerated transit. f 0 44 21 0 0 21 28 NA 44 23 InChI=1S/C65H104N18O26S4/c1-25(2)15-34-55(98)80-41-24-113-110-21-38(58(101)77-37(65(108)109)16-26(3)4)71-44(87)20-69-62(105)50(30(10)84)83-61(104)40(78-51(94)29(9)70-63(106)48(27(5)6)81-57(100)35(18-43(68)86)76-64(107)49(28(7)8)82-60(41)103)23-112-111-22-39(59(102)73-32(53(96)75-34)11-13-45(88)89)79-54(97)33(12-14-46(90)91)72-56(99)36(19-47(92)93)74-52(95)31(66)17-42(67)85/h25-41,48-50,84H,11-24,66H2,1-10H3,(H2,67,85)(H2,68,86)(H,69,105)(H,70,106)(H,71,87)(H,72,99)(H,73,102)(H,74,95)(H,75,96)(H,76,107)(H,77,101)(H,78,94)(H,79,97)(H,80,98)(H,81,100)(H,82,103)(H,83,104)(H,88,89)(H,90,91)(H,92,93)(H,108,109)/t29-,30+,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,48-,49-,50-/m0/s1 CC(C)C[C@H](NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC2=O)C(C)C)C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)CC(N)=O)C(O)=O 55 2 NSPHQWLKCGGCQR-DLJDZFDSSA-N 5013 C19H20N4O 320.396 5222 2.79 -4.33 1038915-60-4 72.94 0 niraparib 1 -parib " -INDIGO-08151712152D 25 28 0 0 0 0 0 0 0 0999 V2000 0.6187 1.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0957 0.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0957 0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6187 -0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3332 0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3332 0.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8803 -0.1076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3652 0.5598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8803 1.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1902 0.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6028 1.2743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4278 1.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8403 0.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4277 -0.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6027 -0.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6653 0.5597 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0778 1.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9028 1.2742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3153 0.5597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9028 -0.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0778 -0.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2528 -0.1547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6187 -1.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3332 -1.5027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0957 -1.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 2 9 2 0 0 0 0 3 7 2 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 16 13 1 6 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 1 0 0 0 4 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 M END " Niraparib is an inhibitor of poly(ADP-ribose) polymerase (PARP) enzymes, PARP-1 and PARP-2, which play a role in DNA repair. In vitro studies have shown that niraparib-induced cytotoxicity may involve inhibition of PARP enzymatic activity and increased formation of PARP-DNA complexes resulting in DNA damage, apoptosis and cell death. Increased niraparib-induced cytotoxicity was observed in tumor cell lines with or without deficiencies in BRCA1/2. Niraparib decreased tumor growth in mouse xenograft models of human cancer cell lines with deficiencies in BRCA1/2 and in human patient-derived xenograft tumor models with homologous recombination deficiency that had either mutated or wild type BRCA1/2. f 13 5 1 0 0 1 3 NA 5 2 InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m1/s1 NC(=O)C1=CC=CC2=CN(N=C12)C1=CC=C(C=C1)[C@@H]1CCCNC1 21 1 PCHKPVIQAHNQLW-CQSZACIVSA-N ONP 5012 5221 1537032-82-8 avelumab 1 -umab Avelumab is a programmed death ligand-1 (PD-L1) blocking antibody. Avelumab is a human IgG1 lambda monoclonal antibody that has a molecular weight of approximately 147 kDa. PD-L1 may be expressed on tumor cells and tumor-infiltrating immune cells and can contribute to the inhibition of the anti-tumor immune response in the tumor microenvironment. Binding of PD-L1 to the PD-1 and B7.1 receptors found on T cells and antigen presenting cells suppresses cytotoxic T-cell activity, T-cell proliferation and cytokine production. Avelumab binds PD-L1 and blocks the interaction between PD-L1 and its receptors PD-1 and B7.1. This interaction releases the inhibitory effects of PD-L1 on the immune response resulting in the restoration of immune responses, including anti-tumor immune responses. Avelumab has also been shown to induce antibody-dependent cell-mediated cytotoxicity (ADCC) in vitro. f NA 1 5003 C778H1225N215O231S2 17350.75 5212 94948-59-1 7163.87 tasonermin -nermin Tasonermin, is a copy of the human protein tumour necrosis factor alfa-1a (TNF-alfa). The exact way that TNF-alfa works against certain types of cancer is not fully understood, but it is thought that it can kill tumour cells directly, as well as destroy the blood vessels supplying tumours and stimulate the immune system to attack them. This leads to the tumour dying back and getting smaller, particularly when the medicine is combined with other cytotoxic (cell-killing) medicines and raised temperature. f NA 5026 C174H300N56O49 3960.657 5232 247062-33-5 1738.6 abaloparatide 1 -tide " -INDIGO-08151712152D 280282 0 0 0 0 0 0 0 0999 V2000 65.3045 0.1777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 66.0100 0.6053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 64.5637 1.3996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 62.4120 1.7662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 60.2779 1.3080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 58.1261 1.6745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 55.9920 1.2163 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 53.8403 1.5829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 51.7062 1.1247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 49.5544 1.4913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 47.4203 1.0330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 45.2686 1.3996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 43.1345 0.9414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 40.9827 1.3080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.8486 0.8497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.6969 1.2163 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.5628 0.7581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.4110 1.1247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.2769 0.6664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1252 1.0330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9911 0.5748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.8393 0.9414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.7052 0.4831 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.5535 0.8497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.4194 0.3915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.2677 0.7581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1336 0.2999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9818 0.6664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8477 0.2082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4182 -0.5584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5619 0.1166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4278 -0.3417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2760 0.0249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8581 -0.4333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0098 -0.0667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1439 -0.5250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9905 0.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6960 0.5748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2850 -0.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3026 -1.1054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5628 0.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 65.2692 1.8273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 66.6978 1.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 65.9923 1.4302 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 65.2516 2.6521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 63.1351 1.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 64.5284 3.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 63.8406 1.7967 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 63.0998 3.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 63.8229 2.6215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 63.1527 0.5442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 60.9833 1.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.7241 0.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.0186 0.0860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 61.7065 1.3385 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 60.9657 2.5605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 58.8492 1.2774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.5371 2.5299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.8140 2.9270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.7963 3.7518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.5018 4.1795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 58.0732 4.1490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 59.5547 1.7051 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 58.8669 0.4526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 56.6975 1.6440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.4383 0.4221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.7328 -0.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.6641 -0.8278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.8610 -1.0165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 55.4333 -0.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.9721 0.3137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 57.4206 1.2469 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 56.6799 2.4688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 54.5634 1.1858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.2512 2.4383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.5281 2.8354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.5105 3.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.2160 4.0879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 53.7874 4.0573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 55.2689 1.6134 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 54.5810 0.3610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 52.4117 1.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.7238 0.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.1524 0.3304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.1348 1.1552 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 52.4646 -0.9221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.4469 -0.0973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.3940 2.3772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 50.2776 1.0941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.2246 3.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.9654 2.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.9830 1.5218 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 49.5368 2.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.2423 2.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.7766 0.4372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48.1258 1.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.8666 0.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.5897 -0.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.3360 0.1932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.9010 -0.4079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 50.5039 -1.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.6935 -0.9768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 48.8489 1.0636 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 48.1082 2.2855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 45.9917 1.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.6796 2.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.9564 2.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.9388 3.4769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 45.2509 2.2244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46.6972 1.4302 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 46.0093 0.1777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.8400 1.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.3215 -1.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.3039 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.5807 0.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.5631 0.9719 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 46.0623 -2.2968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 46.0446 -1.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.8223 2.1939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41.7059 0.9108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.4113 1.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.7235 0.0860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.5541 1.2774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.0356 -1.1665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.0180 -0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.2949 0.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.2772 0.8803 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 41.7764 -2.3884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41.7588 -1.5636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.5365 2.1022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.4200 0.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.1079 2.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.3847 2.4688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.1255 1.2469 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 37.4377 -0.0056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2683 1.1858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0090 -0.0362 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 36.7322 -0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9914 0.7886 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.3212 -1.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3035 -0.4639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2506 2.0106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1342 0.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8220 1.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0989 2.3772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0813 3.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7867 3.6297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.3581 3.5991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.8397 1.1552 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 33.1518 -0.0973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.9824 1.0941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7232 -0.1278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0177 -0.5555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2946 -0.1584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.0353 -1.3803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.7056 0.6970 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 30.9648 1.9189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.8483 0.6359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0601 2.4198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5362 1.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5538 1.0636 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 30.2240 3.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2417 2.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8660 -0.1889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6966 1.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4373 -0.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7319 -0.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7495 -1.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0440 -1.8996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0616 -2.7245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7848 -3.1216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3562 -3.1521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.4197 0.6053 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 26.6789 1.8273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5625 0.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2503 1.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9558 2.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9382 3.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6437 3.4769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6260 4.3017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9029 4.6989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.3315 4.7294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2680 0.9719 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 24.5801 -0.2806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4107 0.9108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1515 -0.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4460 -0.7388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4636 -1.5636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7582 -1.9913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.7758 -2.8161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4989 -3.2132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.0703 -3.2438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.1339 0.5137 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.3931 1.7356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2766 0.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9645 1.7051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2414 2.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2237 2.9270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9292 3.3547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5006 3.3242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9821 0.8803 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.2943 -0.3722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1249 0.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4370 -0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8657 -0.4028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8480 0.4221 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.1778 -1.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1602 -0.8304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1072 1.6440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9908 0.3610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9379 2.8354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6786 1.6134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6963 0.7886 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.2500 1.5829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9555 2.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0084 -0.4639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8390 0.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5798 -0.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8743 -0.9221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8920 -1.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6151 -2.1440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1865 -2.1746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5622 0.3304 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.8214 1.5523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7049 0.2693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6520 2.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6697 1.9189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3928 1.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4104 0.6970 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9113 3.9657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9289 3.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7226 -0.5555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5532 0.6359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8653 -0.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2940 -0.5861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2763 0.2388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6061 -1.8385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5885 -1.0137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5356 1.4607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4191 0.1777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3662 2.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1069 1.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1246 0.6053 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6783 1.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3838 1.8273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4367 -0.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1332 0.0860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6148 -2.3579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5971 -1.5331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8740 -1.1359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8564 -0.3111 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3555 -3.5798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3379 -2.7550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1156 0.9108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9991 -0.3722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9462 2.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6870 0.8803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7046 0.0555 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2584 0.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9639 1.2774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0168 -1.1970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1526 -0.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4118 -1.2276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1173 -1.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1860 -2.4774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9891 -2.6661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4168 -1.9606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8780 -1.3359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4295 -0.4028 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1702 0.8192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2867 -0.4639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3220 1.1858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5812 -0.0362 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8934 1.2163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5989 0.7886 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2691 -1.2887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4384 -0.0973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6977 -1.3192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7153 -0.4944 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4561 0.7275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 42 3 1 0 0 0 0 46 4 1 0 0 0 0 52 5 1 0 0 0 0 57 6 1 0 0 0 0 65 7 1 0 0 0 0 74 8 1 0 0 0 0 82 9 1 0 0 0 0 89 10 1 0 0 0 0 96 11 1 0 0 0 0 105 12 1 0 0 0 0 112 13 1 0 0 0 0 120 14 1 0 0 0 0 123 15 1 0 0 0 0 131 16 1 0 0 0 0 136 17 1 0 0 0 0 143 18 1 0 0 0 0 151 19 1 0 0 0 0 158 20 1 0 0 0 0 165 21 1 0 0 0 0 175 22 1 0 0 0 0 185 23 1 0 0 0 0 195 24 1 0 0 0 0 203 25 1 0 0 0 0 210 26 1 0 0 0 0 217 27 1 0 0 0 0 225 28 1 0 0 0 0 233 29 1 0 0 0 0 240 38 1 0 0 0 0 39 31 1 0 0 0 0 247 32 1 0 0 0 0 255 33 1 0 0 0 0 262 34 1 0 0 0 0 271 35 1 0 0 0 0 277 36 1 0 0 0 0 30 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 2 0 0 0 0 37 41 1 0 0 0 0 43 44 1 0 0 0 0 44 2 1 6 0 0 0 44 42 1 0 0 0 0 42 45 2 0 0 0 0 49 50 1 0 0 0 0 50 47 1 0 0 0 0 50 48 1 0 0 0 0 48 3 1 6 0 0 0 48 46 1 0 0 0 0 46 51 2 0 0 0 0 55 4 1 1 0 0 0 55 53 1 0 0 0 0 53 54 1 0 0 0 0 55 52 1 0 0 0 0 52 56 2 0 0 0 0 63 5 1 6 0 0 0 63 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 60 62 2 0 0 0 0 63 57 1 0 0 0 0 57 64 2 0 0 0 0 72 6 1 1 0 0 0 72 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 2 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 2 0 0 0 0 67 71 1 0 0 0 0 72 65 1 0 0 0 0 65 73 2 0 0 0 0 80 7 1 6 0 0 0 80 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 77 79 2 0 0 0 0 80 74 1 0 0 0 0 74 81 2 0 0 0 0 86 87 1 0 0 0 0 87 83 1 0 0 0 0 87 84 1 0 0 0 0 84 85 1 0 0 0 0 85 8 1 1 0 0 0 85 82 1 0 0 0 0 82 88 2 0 0 0 0 93 94 1 0 0 0 0 94 90 1 0 0 0 0 94 91 1 0 0 0 0 91 92 1 0 0 0 0 92 9 1 6 0 0 0 92 89 1 0 0 0 0 89 95 2 0 0 0 0 103 10 1 1 0 0 0 103 97 1 0 0 0 0 97 98 1 0 0 0 0 98 99 2 0 0 0 0 99100 1 0 0 0 0 100101 1 0 0 0 0 101102 2 0 0 0 0 98102 1 0 0 0 0 103 96 1 0 0 0 0 96104 2 0 0 0 0 110 11 1 6 0 0 0 110106 1 0 0 0 0 106107 1 0 0 0 0 107108 1 0 0 0 0 107109 2 0 0 0 0 110105 1 0 0 0 0 105111 2 0 0 0 0 117118 1 0 0 0 0 118113 1 0 0 0 0 113114 1 0 0 0 0 114115 1 0 0 0 0 115116 1 0 0 0 0 116 12 1 1 0 0 0 116112 1 0 0 0 0 112119 2 0 0 0 0 13121 1 0 0 0 0 121120 1 0 0 0 0 120122 2 0 0 0 0 128129 1 0 0 0 0 129124 1 0 0 0 0 124125 1 0 0 0 0 125126 1 0 0 0 0 126127 1 0 0 0 0 127 14 1 1 0 0 0 127123 1 0 0 0 0 123130 2 0 0 0 0 134 15 1 6 0 0 0 134132 1 0 0 0 0 132133 1 0 0 0 0 134131 1 0 0 0 0 131135 2 0 0 0 0 140141 1 0 0 0 0 141137 1 0 0 0 0 137138 1 1 0 0 0 137139 1 0 0 0 0 139 16 1 1 0 0 0 139136 1 0 0 0 0 136142 2 0 0 0 0 149 17 1 6 0 0 0 149144 1 0 0 0 0 144145 1 0 0 0 0 145146 1 0 0 0 0 146147 1 0 0 0 0 146148 2 0 0 0 0 149143 1 0 0 0 0 143150 2 0 0 0 0 156 18 1 1 0 0 0 156152 1 0 0 0 0 152153 1 0 0 0 0 153154 1 0 0 0 0 153155 2 0 0 0 0 156151 1 0 0 0 0 151157 2 0 0 0 0 162163 1 0 0 0 0 163159 1 0 0 0 0 163160 1 0 0 0 0 160161 1 0 0 0 0 161 19 1 6 0 0 0 161158 1 0 0 0 0 158164 2 0 0 0 0 173 20 1 1 0 0 0 173166 1 0 0 0 0 166167 1 0 0 0 0 167168 1 0 0 0 0 168169 1 0 0 0 0 169170 1 0 0 0 0 170171 1 0 0 0 0 170172 2 0 0 0 0 173165 1 0 0 0 0 165174 2 0 0 0 0 183 21 1 6 0 0 0 183176 1 0 0 0 0 176177 1 0 0 0 0 177178 1 0 0 0 0 178179 1 0 0 0 0 179180 1 0 0 0 0 180181 1 0 0 0 0 180182 2 0 0 0 0 183175 1 0 0 0 0 175184 2 0 0 0 0 193 22 1 1 0 0 0 193186 1 0 0 0 0 186187 1 0 0 0 0 187188 1 0 0 0 0 188189 1 0 0 0 0 189190 1 0 0 0 0 190191 1 0 0 0 0 190192 2 0 0 0 0 193185 1 0 0 0 0 185194 2 0 0 0 0 201 23 1 6 0 0 0 201196 1 0 0 0 0 196197 1 0 0 0 0 197198 1 0 0 0 0 198199 1 0 0 0 0 198200 2 0 0 0 0 201195 1 0 0 0 0 195202 2 0 0 0 0 207208 1 0 0 0 0 208204 1 0 0 0 0 208205 1 0 0 0 0 205206 1 0 0 0 0 206 24 1 1 0 0 0 206203 1 0 0 0 0 203209 2 0 0 0 0 214215 1 0 0 0 0 215211 1 0 0 0 0 215212 1 0 0 0 0 212213 1 0 0 0 0 213 25 1 6 0 0 0 213210 1 0 0 0 0 210216 2 0 0 0 0 223 26 1 1 0 0 0 223218 1 0 0 0 0 218219 1 0 0 0 0 219220 1 0 0 0 0 220221 1 0 0 0 0 220222 2 0 0 0 0 223217 1 0 0 0 0 217224 2 0 0 0 0 230231 1 0 0 0 0 231226 1 0 0 0 0 226227 1 0 0 0 0 227228 1 0 0 0 0 228229 1 0 0 0 0 229 27 1 6 0 0 0 229225 1 0 0 0 0 225232 2 0 0 0 0 237238 1 0 0 0 0 238234 1 0 0 0 0 238235 1 0 0 0 0 235236 1 0 0 0 0 236 28 1 1 0 0 0 236233 1 0 0 0 0 233239 2 0 0 0 0 244245 1 0 0 0 0 245241 1 0 0 0 0 245242 1 0 0 0 0 242243 1 0 0 0 0 243 29 1 6 0 0 0 243240 1 0 0 0 0 240246 2 0 0 0 0 252253 1 0 0 0 0 253248 1 0 0 0 0 248249 1 0 0 0 0 249250 1 0 0 0 0 250251 1 0 0 0 0 251 31 1 1 0 0 0 251247 1 0 0 0 0 247254 2 0 0 0 0 259260 1 0 0 0 0 260256 1 0 0 0 0 260257 1 0 0 0 0 257258 1 0 0 0 0 258 32 1 6 0 0 0 258255 1 0 0 0 0 255261 2 0 0 0 0 269 33 1 1 0 0 0 269263 1 0 0 0 0 263264 1 0 0 0 0 264265 2 0 0 0 0 265266 1 0 0 0 0 266267 1 0 0 0 0 267268 2 0 0 0 0 264268 1 0 0 0 0 269262 1 0 0 0 0 262270 2 0 0 0 0 274275 1 0 0 0 0 275272 1 6 0 0 0 275273 1 0 0 0 0 273 34 1 6 0 0 0 273271 1 0 0 0 0 271276 2 0 0 0 0 278279 1 0 0 0 0 279 35 1 1 0 0 0 279277 1 0 0 0 0 277280 2 0 0 0 0 M END " Abaloparatide is a PTHrP(1-34) analog which acts as an agonist at the PTH1 receptor (PTH1R). This results in activation of the cAMP signaling pathway in target cells. In rats and monkeys, abaloparatide had an anabolic effect on bone, demonstrated by increases in BMD and bone mineral content (BMC) that correlated with increases in bone strength at vertebral and/or nonvertebral sites. f 9 121 44 0 0 44 142 NA 105 61 InChI=1S/C174H300N56O49/c1-26-93(20)136(228-165(274)126(80-232)224-141(250)101(39-28-32-56-176)200-129(236)78-195-140(249)100(38-27-31-55-175)201-161(270)123(73-133(243)244)223-160(269)121(71-98-76-190-82-197-98)220-158(267)118(68-90(14)15)216-155(264)114(64-86(6)7)213-148(257)107(45-50-127(180)234)207-159(268)120(70-97-75-189-81-196-97)219-151(260)111(49-54-132(241)242)209-164(273)125(79-231)225-167(276)135(92(18)19)227-139(248)94(21)179)168(277)210-108(46-51-128(181)235)149(258)222-124(74-134(245)246)162(271)217-112(62-84(2)3)152(261)205-105(44-37-61-194-173(187)188)143(252)203-103(42-35-59-192-171(183)184)142(251)204-104(43-36-60-193-172(185)186)144(253)206-110(48-53-131(239)240)150(259)214-115(65-87(8)9)154(263)215-113(63-85(4)5)153(262)208-109(47-52-130(237)238)147(256)202-102(40-29-33-57-177)145(254)211-116(66-88(10)11)156(265)218-119(69-91(16)17)166(275)230-174(24,25)170(279)226-106(41-30-34-58-178)146(255)212-117(67-89(12)13)157(266)221-122(72-99-77-191-83-198-99)163(272)229-137(96(23)233)169(278)199-95(22)138(182)247/h75-77,81-96,100-126,135-137,231-233H,26-74,78-80,175-179H2,1-25H3,(H2,180,234)(H2,181,235)(H2,182,247)(H,189,196)(H,190,197)(H,191,198)(H,195,249)(H,199,278)(H,200,236)(H,201,270)(H,202,256)(H,203,252)(H,204,251)(H,205,261)(H,206,253)(H,207,268)(H,208,262)(H,209,273)(H,210,277)(H,211,254)(H,212,255)(H,213,257)(H,214,259)(H,215,263)(H,216,264)(H,217,271)(H,218,265)(H,219,260)(H,220,267)(H,221,266)(H,222,258)(H,223,269)(H,224,250)(H,225,276)(H,226,279)(H,227,248)(H,228,274)(H,229,272)(H,230,275)(H,237,238)(H,239,240)(H,241,242)(H,243,244)(H,245,246)(H4,183,184,192)(H4,185,186,193)(H4,187,188,194)/t93-,94-,95-,96+,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,135-,136-,137-/m0/s1 CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(N)=O 95 1 BVISQZFBLRSESR-XSCWXTNMSA-N 5027 C29H39ClN7O2P 584.1 5233 2.08 -4.42 1197953-54-0 85.86 1 brigatinib 5 -tinib " -INDIGO-08151712152D 40 44 0 0 0 0 0 0 0 0999 V2000 -3.4768 0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1913 -0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1913 -1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4768 -1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7623 -1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7623 -0.3241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0478 0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3334 -0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6189 0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6189 0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3333 1.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0478 0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0956 -0.3241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0956 1.3259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0956 -1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8101 0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8101 0.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5246 -0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2390 0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2390 0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5246 1.3259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9535 -0.3241 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9535 1.3259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9535 2.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9535 3.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2390 3.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2390 2.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6680 2.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6680 3.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3824 2.1509 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.3825 1.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0969 2.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0969 1.7384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9057 -1.5616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6202 -1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3347 -1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3347 -2.3866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6202 -2.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9057 -2.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0492 -2.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 28 29 2 0 0 0 0 25 29 1 0 0 0 0 27 24 2 0 0 0 0 24 28 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 2 0 0 0 0 3 34 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 34 35 1 0 0 0 0 34 39 1 0 0 0 0 37 40 1 0 0 0 0 M END " Brigatinib is a tyrosine kinase inhibitor with in vitro activity at clinically achievable concentrations against multiple kinases including ALK, ROS1, insulin-like growth factor-1 receptor (IGF-1R), and FLT-3 as well as EGFR deletion and point mutations. Brigatinib inhibited autophosphorylation of ALK and ALK-mediated phosphorylation of the downstream signaling proteins STAT3, AKT, ERK1/2, and S6 in in vitro and in vivo assays. Brigatinib also inhibited the in vitro proliferation of cell lines expressing EML4-ALK and NPM-ALK fusion proteins and demonstrated dose-dependent inhibition of EML4-ALK-positive NSCLC xenograft growth in mice. At clinically achievable concentrations (<= 500 nM), brigatinib inhibited the in vitro viability of cells expressing EML4-ALK and 17 mutant forms associated with resistance to ALK inhibitors including crizotinib, as well as EGFR-Del (E746-A750), ROS1-L2026M, FLT3-F691L, and FLT3-D835Y. Brigatinib exhibited in vivo anti-tumor activity against 4 mutant forms of EML4-ALK, including G1202R and L1196M mutants identified in NSCLC tumors in patients who have progressed on crizotinib. Brigatinib also reduced tumor burden and prolonged survival in mice implanted intracranially with an ALK-driven tumor cell line. f 16 13 0 0 1 0 8 NA 9 2 InChI=1S/C29H39ClN7O2P/c1-35-15-17-37(18-16-35)21-11-13-36(14-12-21)22-9-10-24(26(19-22)39-2)33-29-31-20-23(30)28(34-29)32-25-7-5-6-8-27(25)40(3,4)38/h5-10,19-21H,11-18H2,1-4H3,(H2,31,32,33,34) COC1=C(NC2=NC=C(Cl)C(NC3=CC=CC=C3P(C)(C)=O)=N2)C=CC(=C1)N1CCC(CC1)N1CCN(C)CC1 27 2 AILRADAXUVEEIR-UHFFFAOYSA-N ONP 5029 C583H902N166O173S8 13261.1 5235 1772578-74-1 5485.74 cenegermin 2 Cenegermin is a recombinant form of human nerve growth factor. Nerve growth factor is an endogenous protein involved in the differentiation and maintenance of neurons, which acts through specific high-affinity (i.e., TrkA) and low-affinity (i.e. p75NTR) nerve growth factor receptors. Nerve growth factor receptors are expressed in the anterior segment of the eye (cornea, conjunctiva, iris, ciliary body, and lens), by the lacrimal gland, and by posterior segment intraocular tissues. The treatment with cenegermin, administered as eye drops, is intended to allow restoration of corneal integrity. f NA 1 5037 C40H52F4N6O9S 868.94 5242 6.79 -4.23 1535212-07-7 195.22 3 voxilaprevir 1 -previr " -INDIGO-08151712152D 66 72 0 0 0 0 0 0 0 0999 V2000 0.9429 0.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2284 -0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2284 -0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9429 -1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6573 -0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6573 -0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4861 0.3831 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2005 -0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2005 -0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4861 -1.2670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9150 0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9150 -1.2670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6295 -0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4984 0.9664 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3317 0.9664 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3440 0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0584 -0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7729 0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4874 -0.0295 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4874 -0.8545 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2018 -0.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7729 -1.2670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7729 -2.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3718 -1.2670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0863 -0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0584 -2.5045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4874 -2.5045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0584 -3.3295 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3440 -3.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7729 -3.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3440 -4.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6295 -3.3295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8758 -3.6650 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3238 -3.0520 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7363 -2.3375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5432 -2.5090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7729 -4.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4874 -3.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4874 -4.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9394 -2.1240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6093 -2.6395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1051 -3.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7404 -3.6353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7043 -4.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3174 -5.0240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9196 -4.7269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4874 -1.6795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9196 -5.5519 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2052 -5.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5030 -6.1353 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7165 -5.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7165 -6.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5134 -7.1457 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1332 -7.5155 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2052 -6.7894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5093 -5.5519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2238 -5.9644 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9382 -5.5519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9382 -4.7269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1517 -6.3488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7351 -5.7654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8113 -6.6789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6363 -6.6789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4874 0.7955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1613 -4.0775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7729 -2.9170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 7 2 1 0 0 0 0 10 3 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 19 18 1 1 0 0 0 19 20 1 0 0 0 0 21 19 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 6 0 0 0 22 23 1 0 0 0 0 5 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 23 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 6 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 32 33 1 0 0 0 0 32 36 1 0 0 0 0 35 12 1 6 0 0 0 30 37 1 0 0 0 0 30 38 1 0 0 0 0 30 39 1 0 0 0 0 35 40 1 1 0 0 0 34 41 1 1 0 0 0 41 42 1 0 0 0 0 34 43 1 6 0 0 0 33 44 1 1 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 20 47 1 1 0 0 0 48 46 1 1 0 0 0 48 49 1 6 0 0 0 48 50 1 0 0 0 0 48 51 1 0 0 0 0 51 50 1 0 0 0 0 50 52 1 6 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 49 55 2 0 0 0 0 49 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 60 61 1 0 0 0 0 61 58 1 0 0 0 0 58 60 1 0 0 0 0 57 62 2 0 0 0 0 57 63 2 0 0 0 0 19 64 1 6 0 0 0 33 65 1 6 0 0 0 28 66 1 1 0 0 0 M END " Voxilaprevir is a noncovalent, reversible inhibitor of the NS3/4A protease, which is necessary for the proteolytic cleavage of the HCV encoded polyprotein (into mature forms of the NS3, NS4A, NS4B, NS5A, and NS5B proteins) and is essential for viral replication. In a biochemical inhibition assay, voxilaprevir inhibited the proteolytic activity of recombinant NS3/4A enzymes from clinical isolates of HCV genotypes 1b and 3a with Ki values of 38 and 66 pM, respectively. f 8 28 4 0 4 4 8 NA 15 3 InChI=1S/C40H52F4N6O9S/c1-7-22-27-19-50(28(22)32(51)48-39(18-23(39)31(41)42)35(53)49-60(55,56)38(5)14-15-38)34(52)30(37(2,3)4)47-36(54)59-26-16-20(26)10-8-9-13-40(43,44)29-33(58-27)46-25-17-21(57-6)11-12-24(25)45-29/h11-12,17,20,22-23,26-28,30-31H,7-10,13-16,18-19H2,1-6H3,(H,47,54)(H,48,51)(H,49,53)/t20-,22-,23+,26-,27+,28+,30-,39-/m1/s1 CC[C@@H]1[C@@H]2CN([C@@H]1C(=O)N[C@@]1(C[C@H]1C(F)F)C(=O)NS(=O)(=O)C1(C)CC1)C(=O)[C@@H](NC(=O)O[C@@H]1C[C@H]1CCCCC(F)(F)C1=NC3=CC=C(OC)C=C3N=C1O2)C(C)(C)C 41 1 MZBLZLWXUBZHSL-FZNJKFJKSA-N ONP 5038 C38H46F4N6O9S 838.87 5243 4.1 -4.26 1365970-03-1 195.22 2 glecaprevir 1 -previr " -INDIGO-08151712152D 63 69 0 0 0 0 0 0 0 0999 V2000 0.9429 0.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2284 -0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2284 -0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9429 -1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6573 -0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6573 -0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4861 0.3831 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2005 -0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2005 -0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4861 -1.2670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9150 0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9150 -1.2670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6295 -0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4984 0.9664 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3317 0.9664 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3440 0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0584 -0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7729 0.3830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4874 -0.0295 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4874 -0.8545 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7729 -1.2670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7729 -2.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0584 -2.5045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4874 -2.5045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0584 -3.3295 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3440 -3.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7729 -3.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3440 -4.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6295 -3.3295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8758 -3.6650 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3238 -3.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7363 -2.3375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5432 -2.5090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7729 -4.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4874 -3.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4874 -4.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9394 -2.1240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7043 -4.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3174 -5.0240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9196 -4.7269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4874 -1.6795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9196 -5.5519 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2052 -5.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5030 -6.1353 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7165 -5.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7165 -6.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5134 -7.1457 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1332 -7.5155 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2052 -6.7894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5093 -5.5519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2238 -5.9644 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9382 -5.5519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9382 -4.7269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1517 -6.3488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7351 -5.7654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8113 -6.6789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6363 -6.6789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4874 0.7955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1613 -4.0775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7729 -2.9170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2719 -1.1094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7569 -0.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2720 0.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 7 2 1 0 0 0 0 10 3 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 13 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 19 18 1 1 0 0 0 19 20 1 0 0 0 0 20 21 1 6 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 6 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 29 30 1 0 0 0 0 29 33 1 0 0 0 0 32 12 1 6 0 0 0 27 34 1 0 0 0 0 27 35 1 0 0 0 0 27 36 1 0 0 0 0 32 37 1 1 0 0 0 30 38 1 1 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 20 41 1 1 0 0 0 42 40 1 1 0 0 0 42 43 1 6 0 0 0 42 44 1 0 0 0 0 42 45 1 0 0 0 0 45 44 1 0 0 0 0 44 46 1 6 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 43 49 2 0 0 0 0 43 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 54 55 1 0 0 0 0 55 52 1 0 0 0 0 52 54 1 0 0 0 0 51 56 2 0 0 0 0 51 57 2 0 0 0 0 19 58 1 6 0 0 0 30 59 1 6 0 0 0 25 60 1 1 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 19 63 1 0 0 0 0 20 61 1 0 0 0 0 M END " Glecaprevir is an inhibitor of the HCV NS3/4A protease, which is necessary for the proteolytic cleavage of the HCV encoded polyprotein (into mature forms of the NS3, NS4A, NS4B, NS5A, and NS5B proteins) and is essential for viral replication. In a biochemical assay, glecaprevir inhibited the proteolytic activity of recombinant NS3/4A enzymes from clinical isolates of HCV genotypes 1a, 1b, 2a, 2b, 3a, 4a, 5a, and 6a with IC50 values ranging from 3.5 to 11.3 nM. f 8 24 6 0 4 4 6 NA 15 3 InChI=1S/C38H46F4N6O9S/c1-35(2,3)28-32(50)48-19-20(17-24(48)30(49)46-37(18-21(37)29(39)40)33(51)47-58(53,54)36(4)14-15-36)56-31-27(43-22-9-5-6-10-23(22)44-31)38(41,42)13-8-16-55-25-11-7-12-26(25)57-34(52)45-28/h5-6,8-10,13,20-21,24-26,28-29H,7,11-12,14-19H2,1-4H3,(H,45,52)(H,46,49)(H,47,51)/b13-8+/t20-,21+,24+,25-,26-,28-,37-/m1/s1 CC(C)(C)[C@@H]1NC(=O)O[C@@H]2CCC[C@H]2OC\C=C\C(F)(F)C2=NC3=CC=CC=C3N=C2O[C@@H]2C[C@H](N(C2)C1=O)C(=O)N[C@@]1(C[C@H]1C(F)F)C(=O)NS(=O)(=O)C1(C)CC1 44 1 MLSQGNCUYAMAHD-ITNVBOSISA-N ONP 5040 C1098H1714N300O345S26 25471.11 5245 195962-23-3 6163.54 corifollitropin alfa Corifollitropin alfa is designed as a sustained follicle stimulant with the same pharmacodynamic profile as (rec)FSH, but with a markedly prolonged duration of FSH activity. Due to its ability to initiate and sustain multiple follicular growth for an entire week, a single subcutaneous injection of the recommended dose of Corifollitropin alfa may replace the first seven injections of any daily (rec)FSH preparation in a COS treatment cycle. The long duration of FSH activity was achieved by adding the carboxy-terminal peptide of the beta-subunit of human chorionic gonadotropin (hCG) to the beta-chain of human FSH. Corifollitropin alfa does not display any intrinsic LH/hCG activity. f NA 5043 C73H96IInotuzumabN6O25S3 1680.67 5247 635715-01-4 inotuzumab ozogamicin 1 -zumab Inotuzumab ozogamicin is an antibody-drug conjugate (ADC) composed of a CD22-directed monoclonal antibody that is covalently linked to N-acetyl-gamma-calicheamicin dimethylhydrazide. Inotuzumab is a humanised immunoglobulin class G subtype 4 (IgG4) antibody that specifically recognises human CD22. The small molecule, N-acetyl-gamma-calicheamicin, is a cytotoxic product. N-acetyl-gamma-calicheamicin is covalently attached to the antibody via an acid-cleavable linker. Nonclinical data suggest that the anticancer activity of Inotuzumab ozogamicin is due to the binding of the ADC to CD22-expressing tumour cells, followed by internalisation of the ADC-CD22 complex, and the intracellular release of N-acetyl-gamma-calicheamicin dimethylhydrazide via hydrolytic cleavage of the linker. Activation of N-acetyl-gamma-calicheamicin dimethylhydrazide induces double-stranded DNA breaks, subsequently inducing cell cycle arrest and apoptotic cell death. f NA 1 5054 C12H14O2 190.242 5257 2.9 -3.46 6066-49-5 26.3 0 butylphthalide " -INDIGO-01021811022D 14 15 0 0 0 0 0 0 0 0999 V2000 -7.7196 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4341 -0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4341 -1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7196 -1.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0052 -1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0052 -0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2206 -1.7282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7357 -1.0607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2205 -0.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9656 0.3913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9657 -2.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1688 -2.7263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9553 -3.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1584 -3.7367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 5 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M END " 3-N-Butylphthalide (NBP) is a compound found in Chinese celery seed extracts that can improve cognitive functions and may decrease Amyloid-beta levels in Alzheimer′s disease. NBP has antioxidant activities and may protect against oxidative/nitrosative stress, mitochondrial impairment and apoptosis. t 6 5 1 0 0 1 3 NA 2 0 InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3 CCCCC1OC(=O)C2=C1C=CC=C2 11 HJXMNVQARNZTEE-UHFFFAOYSA-N 6038 C41H71N3O8 734.032 5629 5.43 -4.13 328898-40-4 132.24 2 tildipirosin " -INDIGO-07272214422D 53 56 0 0 1 0 0 0 0 0999 V2000 -0.7145 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 6 0 0 0 4 3 1 1 0 0 0 4 5 1 0 0 0 0 5 6 1 6 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 5 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 1 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 6 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 26 31 1 0 0 0 0 24 32 1 0 0 0 0 32 33 1 1 0 0 0 33 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 6 0 0 0 39 41 1 0 0 0 0 4 41 1 0 0 0 0 41 42 1 6 0 0 0 2 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 6 0 0 0 44 46 1 0 0 0 0 46 47 1 1 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 2 49 1 0 0 0 0 49 50 1 1 0 0 0 48 51 1 6 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 M END " A veterinary antibiotic f 0 35 6 0 0 2 9 NA 11 3 InChI=1S/C41H71N3O8/c1-8-35-32(26-44-20-13-10-14-21-44)23-27(2)15-16-33(45)28(3)24-31(17-22-43-18-11-9-12-19-43)40(29(4)34(46)25-36(47)51-35)52-41-39(49)37(42(6)7)38(48)30(5)50-41/h15-16,23,28-32,34-35,37-41,46,48-49H,8-14,17-22,24-26H2,1-7H3/b16-15+,27-23+/t28-,29+,30-,31+,32-,34-,35-,37+,38-,39-,40-,41+/m1/s1 [H][C@@]4(O[C@H]1[C@@H](CCN2CCCCC2)C[C@@H](C)C(=O)\C=C\C(C)=C\[C@H](CN3CCCCC3)[C@@H](CC)OC(=O)C[C@@H](O)[C@@H]1C)O[C@H](C)[C@@H](O)[C@@H]([C@H]4O)N(C)C 38 HNDXPZPJZGTJLJ-UEJFNEDBSA-N 5056 C27H32F2N8 506.606 5259 4.76 -4.5 1231929-97-7 75 1 abemaciclib 4 -ciclib " -INDIGO-01021811022D 37 41 0 0 0 0 0 0 0 0999 V2000 -1.7063 0.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4208 0.2935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4208 -0.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7063 -0.9441 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9919 -0.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9919 0.2935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1353 -0.9441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8498 -0.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5642 -0.9441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5642 -1.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8498 -2.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1353 -1.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1773 -2.3211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8418 -3.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0213 -2.9885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2543 -3.7892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4692 -3.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6623 -3.4301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7242 -4.3862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2787 -0.5316 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1353 0.7060 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2774 -0.9441 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4371 -0.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1515 0.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4371 0.2935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1515 -0.9441 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -0.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 0.2935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5805 0.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2949 0.2935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0094 0.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2949 -0.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0094 -0.9441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7239 -0.5316 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7239 0.2935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4158 -0.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1508 -0.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 3 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 7 1 0 0 0 0 8 7 2 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 10 13 1 0 0 0 0 15 11 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 9 20 1 0 0 0 0 2 21 1 0 0 0 0 5 22 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 24 28 2 0 0 0 0 25 23 2 0 0 0 0 23 26 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 31 35 1 0 0 0 0 31 30 1 0 0 0 0 30 32 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 M END " Abemaciclib is an inhibitor of cyclin-dependent kinases 4 and 6 (CDK4 and CDK6). These kinases are activated upon binding to D-cyclins. In estrogen receptor-positive (ER+) breast cancer cell lines, cyclin D1 and CDK4/6 promote phosphorylation of the retinoblastoma protein (Rb), cell cycle progression, and cell proliferation. In vitro, continuous exposure to abemaciclib inhibited Rb phosphorylation and blocked progression from G1 into S phase of the cell cycle, resulting in senescence and apoptosis. In breast cancer xenograft models, abemaciclib dosed daily without interruption as a single agent or in combination with antiestrogens resulted in reduction of tumor size. f 16 11 0 0 2 0 7 NA 8 1 InChI=1S/C27H32F2N8/c1-5-35-8-10-36(11-9-35)16-19-6-7-24(30-14-19)33-27-31-15-22(29)25(34-27)20-12-21(28)26-23(13-20)37(17(2)3)18(4)32-26/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,31,33,34) CCN1CCN(CC2=CC=C(NC3=NC=C(F)C(=N3)C3=CC(F)=C4N=C(C)N(C(C)C)C4=C3)N=C2)CC1 26 1 UZWDCWONPYILKI-UHFFFAOYSA-N ONP 5064 C187H291N45O59 4113.641 5267 910463-68-2 1646.18 semaglutide 6 -glutide " -INDIGO-01021811022D 292297 0 0 0 0 0 0 0 0999 V2000 17.4139 0.9183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8458 1.2274 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6626 -7.7386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 42.0686 -0.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6165 -0.9883 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 40.2026 -1.5551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41.6306 -1.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5354 -7.2491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0063 1.6912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.9612 -0.3442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 40.9315 -1.1687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.3166 -3.7041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3071 1.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8752 1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7183 1.8973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5912 1.4078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1632 1.3562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1880 -9.1041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6594 -4.6211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.1463 1.9488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5744 2.0004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8326 2.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.1091 0.1196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.5501 0.2999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1290 -2.5857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4809 0.3257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5618 1.3820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0743 -0.2154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9730 0.7379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7486 -7.0945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41.1926 -2.3058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.8251 0.2741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.4472 1.5108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5411 0.4287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4343 1.7427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2660 0.4545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.0192 1.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8194 -7.4037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5862 -9.9801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.6979 0.7637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8623 1.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2570 0.5833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5783 1.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1503 1.5881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1469 -6.2185 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4511 1.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8791 1.2017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.8341 0.1453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3785 -7.5840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39.9302 -2.9752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7352 1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9820 0.6091 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 42.3298 -2.0447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6889 0.8925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1299 1.0728 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.3932 -0.0350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2903 1.8458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.6772 -0.1896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.7312 1.6654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.4304 2.1034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4006 2.9279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.1593 1.7170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.8584 2.1549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.5873 1.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.2864 2.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.0153 1.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.7144 2.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.4433 1.8715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.1424 2.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.8713 1.9231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.5704 2.3611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -23.2993 1.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -23.9985 2.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.7273 2.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -25.4265 2.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -26.1554 2.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -26.8545 2.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -27.5834 2.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -27.6131 1.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -28.2825 2.5672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9859 0.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2273 -0.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6553 -0.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6850 0.5318 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.8966 -1.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9264 -0.6791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0156 1.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4178 1.2790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0872 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1170 0.8410 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4476 2.1034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0906 -7.7901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3914 -7.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0608 -8.6146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8579 -2.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1885 -0.9368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5404 -1.3233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5701 -2.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -2.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9981 -2.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9684 -1.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2395 -0.8853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8876 -1.3748 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5570 -2.6372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9634 -7.3006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2048 -8.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4759 -8.8980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4462 -9.7225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7173 -10.1089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6875 -10.9334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3867 -11.3714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9586 -11.3199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2345 -7.6871 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9932 -6.4762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.5332 -0.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.2919 0.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.0207 1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.0505 2.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.7794 2.5157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.3514 2.5672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.2621 0.0938 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 39.5035 -1.1171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41.5791 -3.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.5276 -4.4627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.0896 -5.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.3977 -5.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7651 -6.4567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 40.0660 -6.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.2665 -5.2184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41.1411 -3.7338 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 42.4036 -3.0644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8573 -10.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1582 -9.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8276 -11.1911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4180 -5.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0874 -4.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3883 -5.0076 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7189 -6.2700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6811 0.1711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4397 1.3820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7406 1.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0117 1.4335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.7704 2.6445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.4100 0.5575 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 26.6514 -0.6534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1220 0.3514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7914 -0.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0625 -1.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0328 -2.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3039 -2.5084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6048 -2.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6345 -1.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3634 -0.8595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8212 -0.0866 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 33.1518 1.1759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6296 -3.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7984 -3.8482 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5273 -3.4617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0993 -3.4102 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4678 -5.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7686 -4.6726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3288 -3.3587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8032 0.1711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2778 1.5366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0875 0.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8164 1.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8329 0.9955 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7058 1.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9769 1.0986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5023 -0.2669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6463 -0.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 1.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1338 1.4335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1635 2.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8924 2.6445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4644 2.6960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3752 0.2226 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9471 0.2741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5450 0.7894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3036 2.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6045 2.4384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6342 3.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3631 3.6493 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9351 3.7008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2738 1.1759 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5152 -0.0350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6794 -7.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5901 -9.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0792 -8.3570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0495 -7.5325 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3488 -8.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6199 -8.7950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7091 -6.3216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3971 0.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1557 1.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4566 1.9746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1260 0.7121 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.3673 -0.4988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1130 0.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8717 1.6912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1725 2.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4437 1.7427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7445 2.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7743 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3925 3.5907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5032 3.3916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2023 2.9536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8419 0.8667 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.0833 -0.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.8380 0.5060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5074 -0.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7785 -1.1429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.5371 0.0680 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 28.8678 1.3305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4888 -8.6661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2475 -7.4552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9466 -7.8932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6755 -7.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3746 -7.9447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1035 -7.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1332 -6.7338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8026 -7.9963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5186 -7.8417 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7599 -9.0526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2699 0.8152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9393 -0.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2104 -0.8337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9691 0.3772 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.2997 1.6397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8290 0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5876 1.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3165 2.2322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3463 3.0567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6471 3.4947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0751 3.4432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5579 1.0213 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.7993 -0.1896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4775 -7.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9055 -7.4294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6047 -6.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6612 -6.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4615 -5.9679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8995 -6.6670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3699 -7.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6530 -8.0745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4656 -8.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9952 -7.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7121 -6.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1766 -7.0430 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5073 -8.3054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.4061 0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.1052 -0.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.4358 1.0213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8065 -7.6356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4380 -5.9351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1074 -7.1976 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -5.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1371 -6.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7768 -8.4600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5540 0.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9225 -1.0398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2531 0.2226 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 24.4945 -0.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2234 -0.6019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5837 1.4851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2609 0.9440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0196 2.1549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9898 1.3305 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2312 0.1196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7019 1.1244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4010 0.6864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7316 1.9488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.9652 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4527 1.6139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.6940 0.4030 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 31.0247 1.6654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7238 1.2274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 30.9354 -0.8080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2492 -0.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3087 1.5108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.9781 0.2484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 36.7367 1.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0078 1.0728 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.2194 -0.9626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.3032 1.6139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9726 2.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6717 3.3143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6420 4.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9131 4.5253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.3411 4.5768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.0024 2.0519 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -13.3330 0.7894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 139 52 1 0 0 0 0 194 40 1 0 0 0 0 81 42 1 0 0 0 0 230 55 1 0 0 0 0 135 45 1 0 0 0 0 187 49 1 0 0 0 0 7 4 1 0 0 0 0 88 54 1 0 0 0 0 163 28 1 0 0 0 0 11 6 2 0 0 0 0 7 53 1 0 0 0 0 7 31 1 0 0 0 0 7 11 1 0 0 0 0 92 38 1 0 0 0 0 13 9 1 0 0 0 0 9 51 1 0 0 0 0 11 10 1 0 0 0 0 115 48 1 0 0 0 0 50 12 1 0 0 0 0 123 31 1 0 0 0 0 43 13 1 0 0 0 0 20 14 1 0 0 0 0 14 21 1 0 0 0 0 15 33 1 0 0 0 0 37 15 1 0 0 0 0 16 57 1 0 0 0 0 41 16 1 0 0 0 0 35 17 1 0 0 0 0 17 41 1 0 0 0 0 215 18 1 0 0 0 0 132 39 1 0 0 0 0 95 25 1 0 0 0 0 238 30 1 0 0 0 0 33 20 1 0 0 0 0 41 22 2 0 0 0 0 251 58 1 0 0 0 0 146 56 1 0 0 0 0 279 24 1 0 0 0 0 210 23 1 0 0 0 0 46 26 2 0 0 0 0 171 5 1 0 0 0 0 156 19 1 0 0 0 0 164 46 1 0 0 0 0 266 27 1 0 0 0 0 254 8 1 0 0 0 0 105 3 1 0 0 0 0 225 34 1 0 0 0 0 199 1 1 0 0 0 0 270 29 1 0 0 0 0 51 35 1 0 0 0 0 260 32 1 0 0 0 0 57 37 1 0 0 0 0 179 2 1 0 0 0 0 47 43 1 0 0 0 0 44 47 1 0 0 0 0 46 44 1 0 0 0 0 273 36 1 0 0 0 0 59 60 1 0 0 0 0 21285 1 0 0 0 0 60 61 2 0 0 0 0 60 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 78 80 2 0 0 0 0 85 86 1 0 0 0 0 86 82 1 0 0 0 0 86 83 1 0 0 0 0 83 84 1 0 0 0 0 84 1 1 1 0 0 0 84 81 1 0 0 0 0 81 87 2 0 0 0 0 89 90 1 0 0 0 0 90 2 1 1 0 0 0 90 88 1 0 0 0 0 88 91 2 0 0 0 0 3 93 1 0 0 0 0 93 92 1 0 0 0 0 92 94 2 0 0 0 0 103 5 1 6 0 0 0 103 96 1 0 0 0 0 96 97 1 0 0 0 0 97 98 2 0 0 0 0 98 99 1 0 0 0 0 99100 2 0 0 0 0 100101 1 0 0 0 0 101102 2 0 0 0 0 97102 1 0 0 0 0 103 95 1 0 0 0 0 95104 2 0 0 0 0 113 8 1 6 0 0 0 113106 1 0 0 0 0 106107 1 0 0 0 0 107108 1 0 0 0 0 108109 1 0 0 0 0 109110 1 0 0 0 0 110111 1 0 0 0 0 110112 2 0 0 0 0 113105 1 0 0 0 0 105114 2 0 0 0 0 121 10 1 6 0 0 0 121116 1 0 0 0 0 116117 1 0 0 0 0 117118 1 0 0 0 0 118119 1 0 0 0 0 118120 2 0 0 0 0 121115 1 0 0 0 0 115122 2 0 0 0 0 130 12 1 6 0 0 0 130124 1 0 0 0 0 124125 1 0 0 0 0 125126 2 0 0 0 0 126127 1 0 0 0 0 127128 1 0 0 0 0 128129 2 0 0 0 0 125129 1 0 0 0 0 130123 1 0 0 0 0 123131 2 0 0 0 0 18133 1 0 0 0 0 133132 1 0 0 0 0 132134 2 0 0 0 0 136137 1 0 0 0 0 137 19 1 6 0 0 0 137135 1 0 0 0 0 135138 2 0 0 0 0 144 23 1 6 0 0 0 144140 1 0 0 0 0 140141 1 0 0 0 0 141142 1 0 0 0 0 141143 2 0 0 0 0 144139 1 0 0 0 0 139145 2 0 0 0 0 154 24 1 1 0 0 0 154147 1 0 0 0 0 147148 1 0 0 0 0 148149 2 0 0 0 0 149150 1 0 0 0 0 150151 2 0 0 0 0 151152 1 0 0 0 0 152153 2 0 0 0 0 148153 1 0 0 0 0 154146 1 0 0 0 0 146155 2 0 0 0 0 160161 1 0 0 0 0 161157 1 0 0 0 0 157158 1 1 0 0 0 157159 1 0 0 0 0 159 25 1 1 0 0 0 159156 1 0 0 0 0 156162 2 0 0 0 0 164169 1 0 0 0 0 169168 1 0 0 0 0 168165 1 0 0 0 0 165166 1 0 0 0 0 166167 1 0 0 0 0 167 27 1 6 0 0 0 167163 1 0 0 0 0 163170 2 0 0 0 0 177 28 1 6 0 0 0 177172 1 0 0 0 0 172173 1 0 0 0 0 173174 1 0 0 0 0 174175 1 0 0 0 0 174176 2 0 0 0 0 177171 1 0 0 0 0 171178 2 0 0 0 0 185 29 1 6 0 0 0 185180 1 0 0 0 0 180181 1 0 0 0 0 181182 1 0 0 0 0 182183 1 0 0 0 0 182184 2 0 0 0 0 185179 1 0 0 0 0 179186 2 0 0 0 0 191192 1 0 0 0 0 192188 1 0 0 0 0 192189 1 0 0 0 0 189190 1 0 0 0 0 190 30 1 6 0 0 0 190187 1 0 0 0 0 187193 2 0 0 0 0 197 32 1 6 0 0 0 197195 1 0 0 0 0 195196 1 0 0 0 0 197194 1 0 0 0 0 194198 2 0 0 0 0 208 34 1 6 0 0 0 208200 1 0 0 0 0 200201 1 0 0 0 0 201202 2 0 0 0 0 202203 1 0 0 0 0 203204 2 0 0 0 0 204205 1 0 0 0 0 204206 1 0 0 0 0 206207 2 0 0 0 0 201207 1 0 0 0 0 208199 1 0 0 0 0 199209 2 0 0 0 0 213 36 1 1 0 0 0 213211 1 0 0 0 0 211212 1 0 0 0 0 213210 1 0 0 0 0 210214 2 0 0 0 0 223 38 1 1 0 0 0 223216 1 0 0 0 0 216217 1 0 0 0 0 217218 1 0 0 0 0 218219 1 0 0 0 0 219220 1 0 0 0 0 220221 1 0 0 0 0 220222 2 0 0 0 0 223215 1 0 0 0 0 215224 2 0 0 0 0 228 40 1 1 0 0 0 228226 1 0 0 0 0 226227 1 0 0 0 0 228225 1 0 0 0 0 225229 2 0 0 0 0 236 42 1 6 0 0 0 236231 1 0 0 0 0 231232 1 0 0 0 0 232233 1 0 0 0 0 233234 1 0 0 0 0 233235 2 0 0 0 0 236230 1 0 0 0 0 230237 2 0 0 0 0 249 45 1 6 0 0 0 249239 1 0 0 0 0 239240 1 0 0 0 0 240241 2 0 0 0 0 241242 1 0 0 0 0 242243 1 0 0 0 0 243244 2 0 0 0 0 240244 1 0 0 0 0 244245 1 0 0 0 0 245246 2 0 0 0 0 246247 1 0 0 0 0 247248 2 0 0 0 0 243248 1 0 0 0 0 249238 1 0 0 0 0 238250 2 0 0 0 0 48252 1 0 0 0 0 252251 1 0 0 0 0 251253 2 0 0 0 0 257258 1 0 0 0 0 258255 1 0 0 0 0 258256 1 0 0 0 0 256 49 1 1 0 0 0 256254 1 0 0 0 0 254259 2 0 0 0 0 263264 1 0 0 0 0 264261 1 0 0 0 0 264262 1 0 0 0 0 262 52 1 1 0 0 0 262260 1 0 0 0 0 260265 2 0 0 0 0 267268 1 0 0 0 0 268 54 1 6 0 0 0 268266 1 0 0 0 0 266269 2 0 0 0 0 55271 1 0 0 0 0 271270 1 0 0 0 0 270272 2 0 0 0 0 276277 1 0 0 0 0 277274 1 1 0 0 0 277275 1 0 0 0 0 275 56 1 6 0 0 0 275273 1 0 0 0 0 273278 2 0 0 0 0 282283 1 0 0 0 0 283280 1 6 0 0 0 283281 1 0 0 0 0 281 58 1 6 0 0 0 281279 1 0 0 0 0 279284 2 0 0 0 0 291 59 1 1 0 0 0 291286 1 0 0 0 0 286287 1 0 0 0 0 287288 1 0 0 0 0 288289 1 0 0 0 0 288290 2 0 0 0 0 291285 1 0 0 0 0 285292 2 0 0 0 0 M END " Semaglutide is a GLP-1 analogue with 94% sequence homology to human GLP-1. Semaglutide acts as a GLP-1 receptor agonist that selectively binds to and activates the GLP-1 receptor, the target for native GLP-1. GLP-1 is a physiological hormone that has multiple actions on glucose, mediated by the GLP-1 receptors. The principal mechanism of protraction resulting in the long half-life of semaglutide is albumin binding, which results in decreased renal clearance and protection from metabolic degradation. Furthermore, semaglutide is stabilized against degradation by the DPP-4 enzyme. Semaglutide reduces blood glucose through a mechanism where it stimulates insulin secretion and lowers glucagon secretion, both in a glucose-dependent manner. Thus, when blood glucose is high, insulin secretion is stimulated and glucagon secretion is inhibited. The mechanism of blood glucose lowering also involves a minor delay in gastric emptying in the early postprandial phase. f 29 114 44 0 0 44 149 NA 104 57 InChI=1S/C187H291N45O59/c1-18-105(10)154(181(284)208-108(13)159(262)216-133(86-114-89-200-119-50-40-39-49-117(114)119)171(274)218-129(82-102(4)5)172(275)228-152(103(6)7)179(282)215-121(53-44-72-199-186(192)193)163(266)201-91-140(241)210-120(52-43-71-198-185(190)191)162(265)204-94-151(258)259)230-173(276)131(83-111-45-33-31-34-46-111)219-168(271)127(64-69-149(254)255)214-167(270)122(51-41-42-70-195-143(244)98-290-79-77-288-75-73-196-144(245)99-291-80-78-289-76-74-197-161(264)123(61-66-146(248)249)209-139(240)54-37-29-27-25-23-21-19-20-22-24-26-28-30-38-55-145(246)247)212-158(261)107(12)206-157(260)106(11)207-166(269)126(60-65-138(189)239)211-141(242)92-202-164(267)124(62-67-147(250)251)213-169(272)128(81-101(2)3)217-170(273)130(85-113-56-58-116(238)59-57-113)220-176(279)135(95-233)223-178(281)137(97-235)224-180(283)153(104(8)9)229-175(278)134(88-150(256)257)221-177(280)136(96-234)225-183(286)156(110(15)237)231-174(277)132(84-112-47-35-32-36-48-112)222-182(285)155(109(14)236)227-142(243)93-203-165(268)125(63-68-148(252)253)226-184(287)187(16,17)232-160(263)118(188)87-115-90-194-100-205-115/h31-36,39-40,45-50,56-59,89-90,100-110,118,120-137,152-156,200,233-238H,18-30,37-38,41-44,51-55,60-88,91-99,188H2,1-17H3,(H2,189,239)(H,194,205)(H,195,244)(H,196,245)(H,197,264)(H,201,266)(H,202,267)(H,203,268)(H,204,265)(H,206,260)(H,207,269)(H,208,284)(H,209,240)(H,210,241)(H,211,242)(H,212,261)(H,213,272)(H,214,270)(H,215,282)(H,216,262)(H,217,273)(H,218,274)(H,219,271)(H,220,279)(H,221,280)(H,222,285)(H,223,281)(H,224,283)(H,225,286)(H,226,287)(H,227,243)(H,228,275)(H,229,278)(H,230,276)(H,231,277)(H,232,263)(H,246,247)(H,248,249)(H,250,251)(H,252,253)(H,254,255)(H,256,257)(H,258,259)(H4,190,191,198)(H4,192,193,199)/t105-,106-,107-,108-,109+,110+,118-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,152-,153-,154-,155-,156-/m0/s1 CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)[C@H](CCC(O)=O)NC(=O)CCCCCCCCCCCCCCCCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)CC1=CNC=N1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(O)=O 113 3 YAADDGYZMCRWRC-CIIFZSTISA-N 5476 C26H34F3N7O4S 597.66 5372 5.26 -4.49 2216712-66-0 124.24 2 elexacaftor 1 -caftor " -INDIGO-03252019422D 41 44 0 0 0 0 0 0 0 0999 V2000 -0.0893 1.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 0.5911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 -0.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 -0.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 -0.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 0.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 1.8286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3397 1.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3397 1.8286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0541 0.5911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7686 1.0036 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4831 0.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1505 1.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7380 -0.1935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5630 -0.1935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8179 0.5911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5098 1.0404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2531 -0.8610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2179 1.6955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3561 1.7180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5781 2.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3232 3.0981 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5018 3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7567 2.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5182 -0.6464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1857 -0.1615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8531 -0.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5982 -1.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7732 -1.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7357 3.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3087 1.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5104 2.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5676 -0.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2820 -0.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9965 -0.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7110 -0.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5840 0.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4458 0.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4254 -0.2339 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.7110 -1.4714 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.3784 -1.1314 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 13 16 1 0 0 0 0 13 12 2 0 0 0 0 12 14 1 0 0 0 0 16 17 1 0 0 0 0 14 18 1 0 0 0 0 11 19 2 0 0 0 0 11 20 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 7 21 1 0 0 0 0 7 24 1 0 0 0 0 3 25 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 25 1 0 0 0 0 26 25 1 0 0 0 0 22 30 1 6 0 0 0 24 31 1 0 0 0 0 24 32 1 0 0 0 0 27 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 36 39 1 0 0 0 0 36 40 1 0 0 0 0 36 41 1 0 0 0 0 M END " Elexacaftor and tezacaftor bind to different sites on the CFTR protein and have an additive effect in facilitating the cellular processing and trafficking of F508del-CFTR to increase the amount of CFTR protein delivered to the cell surface compared to either molecule alone. Ivacaftor potentiates the channel open probability (or gating) of the CFTR protein at the cell surface. The combined effect of elexacaftor, tezacaftor and ivacaftor is increased quantity and function of F508del-CFTR at the cell surface, resulting in increased CFTR activity as measured by CFTR mediated chloride transport. f 11 14 1 0 3 1 8 NA 11 1 InChI=1S/C26H34F3N7O4S/c1-16-12-25(5,6)35(13-16)22-18(23(37)33-41(38,39)19-14-34(7)31-17(19)2)8-9-20(30-22)36-11-10-21(32-36)40-15-24(3,4)26(27,28)29/h8-11,14,16H,12-13,15H2,1-7H3,(H,33,37)/t16-/m0/s1 C[C@@H]1CN(C2=C(C=CC(=N2)N2C=CC(OCC(C)(C)C(F)(F)F)=N2)C(=O)NS(=O)(=O)C2=CN(C)N=C2C)C(C)(C)C1 25 1 MVRHVFSOIWFBTE-INIZCTEOSA-N ONP 5610 C22H30N2O2S 386.55 5406 3.32 -5.47 1401028-24-7 43.38 0 oliceridine -eridine " -INDIGO-07192114512D 27 30 0 0 1 0 0 0 0 0999 V2000 2.4248 5.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9168 4.6073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0999 4.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5268 4.1287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2147 4.4904 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0999 5.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 5.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6700 3.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4453 3.0341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5885 2.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3638 1.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5070 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9195 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5070 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6820 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2695 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6820 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7846 -0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7846 1.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2823 1.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4256 2.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2008 2.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8328 1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6895 1.1610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9143 0.8788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 3 7 4 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 11 1 1 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 16 21 1 0 0 0 0 12 22 1 6 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 22 27 4 0 0 0 0 M END " Oliceridine is a full opioid agonist and is relatively selective for the mu-opioid receptor. The principal therapeutic action of oliceridine is analgesia. Like all full opioid agonists, there is no ceiling effect to analgesia for oliceridine. Clinically, dosage is titrated to provide adequate analgesia and may be limited by adverse reactions, including respiratory, and CNS depression. The precise mechanism of the analgesic action is unknown. However, specific CNS opioid receptors for endogenous compounds with opioid-like activity have been identified throughout the brain and spinal cord and are thought to play a role in the analgesic effects of this drug. f 9 13 0 0 0 0 7 NA 4 1 InChI=1S/C22H30N2O2S/c1-25-18-7-15-27-19(18)16-23-13-10-21(20-6-2-5-12-24-20)11-14-26-22(17-21)8-3-4-9-22/h2,5-7,12,15,23H,3-4,8-11,13-14,16-17H2,1H3/t21-/m1/s1 COC1=C(SC=C1)CNCC[C@]2(CCOC3(C2)CCCC3)C4=CC=CC=N4 22 DMNOVGJWPASQDL-OAQYLSRUSA-N ONP 5611 C22H23N7O 401.474 5407 2.42 -3.62 1825352-65-5 78.13 0 risdiplam " -INDIGO-07192114512D 30 35 0 0 0 0 0 0 0 0999 V2000 5.2349 7.9526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4099 7.9526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9974 7.2381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1724 7.2381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7599 7.9526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1724 8.6671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9974 8.6671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2523 9.4517 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5849 9.9366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9174 9.4517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5849 10.7616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7599 6.5237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1724 5.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7599 5.0947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1724 4.3803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9349 5.0947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5224 4.3803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6974 4.3803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2849 5.0947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6974 5.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5224 5.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9349 6.5237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2849 3.6658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6974 2.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2849 2.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5401 2.2368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 2.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5401 3.6658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6671 2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6671 3.3638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 6 10 4 0 0 0 0 9 11 1 0 0 0 0 4 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 16 21 1 0 0 0 0 21 22 2 0 0 0 0 12 22 1 0 0 0 0 18 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 23 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 27 30 1 0 0 0 0 M END " Risdiplam is a survival of motor neuron 2 (SMN2) splicing modifier designed to treat patients with spinal muscular atrophy (SMA) caused by mutations in chromosome 5q that lead to SMN protein deficiency. Using in vitro assays and studies in transgenic animal models of SMA, risdiplam was shown to increase exon 7 inclusion in SMN2 messenger ribonucleic acid (mRNA) transcripts and production of full-length SMN protein in the brain. f 6 8 8 0 0 2 2 NA 8 1 InChI=1S/C22H23N7O/c1-14-9-18(26-29-11-15(2)24-21(14)29)17-10-20(30)28-12-16(3-4-19(28)25-17)27-8-7-23-22(13-27)5-6-22/h3-4,9-12,23H,5-8,13H2,1-2H3 CC1=CC(=NN2C1=NC(=C2)C)C3=CC(=O)N4C=C(C=CC4=N3)N5CCNC6(C5)CC6 35 ASKZRYGFUPSJPN-UHFFFAOYSA-N ONP 5621 C248H355N65O72 5398.951 5417 2012558-47-1 2162.54 bulevirtide -virtide " Mrv2001 01042120540D 0 0 0 0 0 999 V3000 M V30 BEGIN CTAB M V30 COUNTS 385 401 0 0 1 M V30 BEGIN ATOM M V30 1 C -7.5085 5.3967 0 0 M V30 2 C -6.1749 6.1667 0 0 M V30 3 N -8.8422 6.1667 0 0 M V30 4 N -4.8412 5.3967 0 0 M V30 5 O -6.1749 7.7067 0 0 M V30 6 C -4.8412 8.4767 0 0 M V30 7 C -3.5012 7.7067 0 0 CFG=1 M V30 8 O -2.1712 8.4767 0 0 M V30 9 C -3.5012 6.1667 0 0 CFG=1 M V30 10 C -2.1712 5.3967 0 0 M V30 11 O -2.1712 3.8567 0 0 M V30 12 N -0.837 6.1659 0 0 M V30 13 C 0.4966 5.3959 0 0 CFG=1 M V30 14 C 0.4985 3.8591 0 0 M V30 15 C 1.8335 6.1713 0 0 M V30 16 O 1.8316 7.7082 0 0 M V30 17 N 3.1672 5.4013 0 0 M V30 18 C 1.8322 3.0891 0 0 M V30 19 N 1.8322 1.5491 0 0 M V30 20 O 3.1658 3.8591 0 0 M V30 21 C 4.5027 7.7082 0 0 M V30 22 C 4.5008 6.1713 0 0 CFG=1 M V30 23 C 5.8377 5.3959 0 0 M V30 24 O 5.8358 3.8591 0 0 M V30 25 N 7.1726 6.1637 0 0 M V30 26 C 5.8364 8.4782 0 0 M V30 27 C 7.17 7.7082 0 0 M V30 28 C 5.8364 10.0182 0 0 M V30 29 C 8.5126 5.3937 0 0 CFG=1 M V30 30 C 8.5126 3.8537 0 0 M V30 31 C 9.8426 6.1637 0 0 M V30 32 O 9.8426 7.7037 0 0 M V30 33 N 11.1767 5.3945 0 0 M V30 34 O 9.8455 3.0823 0 0 M V30 35 C 11.1767 8.4745 0 0 M V30 36 C 12.5167 7.7045 0 0 M V30 37 C 13.8467 8.4745 0 0 M V30 38 C 12.5167 6.1645 0 0 CFG=1 M V30 39 C 13.8467 5.3945 0 0 M V30 40 O 13.8467 3.8545 0 0 M V30 41 N 15.1809 6.1637 0 0 M V30 42 C 15.9509 8.5335 0 0 M V30 43 C 14.705 7.6283 0 0 M V30 44 C 16.7209 6.1637 0 0 CFG=1 M V30 45 C 17.1967 7.6283 0 0 M V30 46 C 18.0546 5.3937 0 0 M V30 47 N 19.3882 6.1637 0 0 M V30 48 O 18.0546 3.8537 0 0 M V30 49 C 20.7219 5.3937 0 0 CFG=1 M V30 50 C 20.7238 3.8569 0 0 M V30 51 C 22.0588 6.1692 0 0 M V30 52 O 22.0569 7.706 0 0 M V30 53 N 23.3924 5.3992 0 0 M V30 54 C 24.1624 3.0294 0 0 M V30 55 C 22.9166 3.9346 0 0 M V30 56 C 24.9325 5.3992 0 0 CFG=1 M V30 57 C 25.4083 3.9346 0 0 M V30 58 C 26.2661 6.1692 0 0 M V30 59 N 27.5998 5.3992 0 0 M V30 60 O 26.2661 7.7092 0 0 M V30 61 O 18.4138 2.5232 0 0 M V30 62 C 19.9538 2.5232 0 0 M V30 63 N 20.7238 1.1895 0 0 M V30 64 C 28.9353 7.706 0 0 M V30 65 C 28.9335 6.1692 0 0 CFG=1 M V30 66 C 30.2703 5.3937 0 0 M V30 67 O 30.2685 3.8569 0 0 M V30 68 N 31.6053 6.1615 0 0 M V30 69 C 30.269 8.476 0 0 M V30 70 C 31.6027 7.706 0 0 M V30 71 C 30.269 10.016 0 0 M V30 72 C 32.9377 5.3894 0 0 M V30 73 C 34.2726 6.1572 0 0 M V30 74 N 35.605 5.3851 0 0 M V30 75 O 34.2751 7.6972 0 0 M V30 76 C 36.9387 6.1551 0 0 CFG=2 M V30 77 C 38.2724 5.3851 0 0 M V30 78 O 38.2724 3.8451 0 0 M V30 79 N 39.6061 6.1551 0 0 M V30 80 C 36.9387 7.6951 0 0 M V30 81 C 40.9397 8.4651 0 0 M V30 82 C 39.6061 7.695 0 0 M V30 83 C 38.2724 10.0051 0 0 M V30 84 C 39.6061 10.7751 0 0 M V30 85 C 40.9397 10.0051 0 0 M V30 86 C 38.2724 8.4651 0 0 M V30 87 C 40.9398 5.3851 0 0 CFG=2 M V30 88 C 42.2734 6.1551 0 0 M V30 89 O 42.2734 7.6951 0 0 M V30 90 N 43.6071 5.3851 0 0 M V30 91 C 40.9398 3.8451 0 0 M V30 92 C 40.1698 2.5114 0 0 M V30 93 C 38.6298 2.5114 0 0 M V30 94 C 38.6298 -0.156 0 0 M V30 95 C 40.1698 -0.156 0 0 M V30 96 C 40.9398 1.1777 0 0 M V30 97 C 37.8598 1.1777 0 0 M V30 98 C 44.3771 3.0153 0 0 M V30 99 C 43.1312 3.9205 0 0 M V30 100 C 45.1471 5.3851 0 0 CFG=1 M V30 101 C 45.623 3.9205 0 0 M V30 102 C 46.4808 6.1551 0 0 M V30 103 N 47.8145 5.3851 0 0 M V30 104 O 46.4808 7.6951 0 0 M V30 105 C 49.1482 6.1551 0 0 CFG=2 M V30 106 C 50.4818 5.3851 0 0 M V30 107 C 49.1482 7.6951 0 0 M V30 108 N 51.8155 6.1551 0 0 M V30 109 O 50.4818 3.8451 0 0 M V30 110 C 50.4818 8.4651 0 0 M V30 111 O 50.4818 10.0051 0 0 M V30 112 O 51.8155 7.6951 0 0 M V30 113 C 53.1492 5.3851 0 0 CFG=1 M V30 114 C 54.4829 6.1551 0 0 M V30 115 C 53.1492 3.8451 0 0 M V30 116 N 54.4829 3.0751 0 0 M V30 117 O 51.8155 3.0751 0 0 M V30 118 C 54.4829 1.5351 0 0 CFG=1 M V30 119 C 55.8166 0.7651 0 0 M V30 120 C 55.7288 8.6002 0 0 M V30 121 N 53.2371 8.6002 0 0 M V30 122 C 53.7129 10.0648 0 0 M V30 123 N 55.2529 10.0648 0 0 M V30 124 C 53.1492 0.7651 0 0 M V30 125 N 53.1492 -0.7749 0 0 M V30 126 O 51.8155 1.5351 0 0 M V30 127 C 54.4829 -1.5449 0 0 CFG=2 M V30 128 C 54.4829 -3.0849 0 0 M V30 129 C 55.8166 -0.7749 0 0 M V30 130 N 55.8166 -3.8549 0 0 M V30 131 O 53.1492 -3.8549 0 0 M V30 132 C 55.8166 -5.3949 0 0 CFG=2 M V30 133 C 54.4829 -6.1649 0 0 M V30 134 N 54.4829 -7.7049 0 0 M V30 135 O 53.1492 -5.3949 0 0 M V30 136 C 53.1492 -8.4749 0 0 CFG=2 M V30 137 C 51.8155 -7.7049 0 0 M V30 138 N 50.4818 -8.4749 0 0 M V30 139 O 51.8155 -6.1649 0 0 M V30 140 C 49.1482 -7.7049 0 0 CFG=2 M V30 141 C 57.1502 1.5351 0 0 M V30 142 C 57.1502 -1.5449 0 0 M V30 143 C 54.4829 7.6951 0 0 M V30 144 C 57.1502 3.0751 0 0 M V30 145 N 58.4839 3.8451 0 0 M V30 146 O 55.8166 3.8451 0 0 M V30 147 C 58.4839 -0.7749 0 0 M V30 148 C 57.1502 -3.0849 0 0 M V30 149 C 57.1502 -6.1649 0 0 M V30 150 C 58.4839 -5.3949 0 0 M V30 151 O 59.8176 -6.1649 0 0 M V30 152 O 58.4839 -3.8549 0 0 M V30 153 C 53.4693 -9.9812 0 0 M V30 154 C 55.0009 -10.1422 0 0 M V30 155 C 55.6273 -8.7355 0 0 M V30 156 C 47.8145 -8.4749 0 0 M V30 157 C 49.1482 -6.1649 0 0 M V30 158 N 46.4808 -7.7049 0 0 M V30 159 O 47.8145 -10.0149 0 0 M V30 160 C 45.1471 -8.4749 0 0 CFG=2 M V30 161 C 43.8134 -7.7049 0 0 M V30 162 O 43.8134 -6.1649 0 0 M V30 163 N 42.4798 -8.4749 0 0 M V30 164 C 45.1471 -10.0149 0 0 M V30 165 C 41.1461 -10.7849 0 0 M V30 166 C 42.4798 -10.0149 0 0 M V30 167 C 43.8134 -12.325 0 0 M V30 168 C 42.4798 -13.095 0 0 M V30 169 C 41.1461 -12.325 0 0 M V30 170 C 43.8134 -10.7849 0 0 M V30 171 C 41.1461 -7.7049 0 0 M V30 172 C 39.8124 -8.4749 0 0 M V30 173 N 38.4787 -7.7049 0 0 M V30 174 O 39.8124 -10.0149 0 0 M V30 175 C 37.1387 -10.0149 0 0 M V30 176 C 37.1387 -8.4749 0 0 CFG=1 M V30 177 C 35.8087 -7.7049 0 0 M V30 178 O 35.8087 -6.1649 0 0 M V30 179 N 34.4741 -8.4733 0 0 M V30 180 C 33.1404 -7.7033 0 0 CFG=1 M V30 181 C 33.1386 -6.1665 0 0 M V30 182 C 31.8036 -8.4788 0 0 M V30 183 O 31.8054 -10.0156 0 0 M V30 184 N 30.4699 -7.7088 0 0 M V30 185 C 31.8049 -5.3965 0 0 M V30 186 N 31.8049 -3.8565 0 0 M V30 187 O 30.4712 -6.1665 0 0 M V30 188 C 29.1362 -8.4788 0 0 CFG=2 M V30 189 C 27.8026 -7.7088 0 0 M V30 190 C 29.1362 -10.0188 0 0 M V30 191 O 27.8026 -10.7888 0 0 M V30 192 N 26.4689 -8.4788 0 0 M V30 193 C 25.1352 -7.7088 0 0 CFG=1 M V30 194 O 27.8026 -6.1688 0 0 M V30 195 C 25.1334 -6.172 0 0 M V30 196 C 23.7984 -8.4843 0 0 M V30 197 O 23.8002 -10.0211 0 0 M V30 198 N 22.4647 -7.7143 0 0 M V30 199 C 23.7997 -5.402 0 0 M V30 200 N 23.7997 -3.862 0 0 M V30 201 O 22.466 -6.172 0 0 M V30 202 C 21.131 -8.4843 0 0 CFG=1 M V30 203 C 21.1292 -10.0211 0 0 M V30 204 C 19.7942 -7.7088 0 0 M V30 205 O 19.796 -6.172 0 0 M V30 206 N 18.4605 -8.4788 0 0 M V30 207 C 17.6905 -10.8486 0 0 M V30 208 C 16.4446 -9.9434 0 0 M V30 209 C 16.9205 -8.4788 0 0 CFG=1 M V30 210 C 18.9364 -9.9434 0 0 M V30 211 N 14.2531 -8.4788 0 0 M V30 212 C 15.5868 -7.7088 0 0 M V30 213 O 15.5868 -6.1688 0 0 M V30 214 C 22.0344 -11.267 0 0 M V30 215 O 23.5744 -11.267 0 0 M V30 216 N 21.3352 -12.6391 0 0 M V30 217 C 12.9194 -7.7088 0 0 CFG=2 M V30 218 C 11.5858 -8.4788 0 0 M V30 219 C 12.9194 -6.1688 0 0 M V30 220 C 11.5858 -5.3988 0 0 M V30 221 O 11.5858 -3.8588 0 0 M V30 222 O 10.2521 -6.1688 0 0 M V30 223 N 10.2521 -7.7088 0 0 M V30 224 O 11.5858 -10.0188 0 0 M V30 225 C 8.9184 -8.4788 0 0 CFG=2 M V30 226 C 7.5847 -7.7088 0 0 M V30 227 N 6.2511 -8.4788 0 0 M V30 228 O 7.5847 -6.1688 0 0 M V30 229 C 8.9184 -10.0188 0 0 M V30 230 C 7.5847 -10.7888 0 0 M V30 231 C 6.3389 -9.8836 0 0 M V30 232 N 5.093 -10.7888 0 0 M V30 233 C 5.5689 -12.2534 0 0 M V30 234 C 7.1089 -12.2534 0 0 M V30 235 C 4.7988 -13.5871 0 0 M V30 236 C 5.5688 -14.9208 0 0 M V30 237 C 7.1088 -14.9208 0 0 M V30 238 C 7.8788 -13.5871 0 0 M V30 239 C 4.9174 -7.7088 0 0 CFG=2 M V30 240 C 3.5837 -8.4788 0 0 M V30 241 C 4.9174 -6.1688 0 0 M V30 242 N 2.25 -7.7088 0 0 M V30 243 O 3.5837 -10.0188 0 0 M V30 244 C 3.5837 -5.3988 0 0 M V30 245 O 3.5837 -3.8588 0 0 M V30 246 O 2.25 -6.1688 0 0 M V30 247 C 0.9163 -8.4788 0 0 CFG=2 M V30 248 C -0.4173 -7.7088 0 0 M V30 249 C 0.9163 -10.0188 0 0 M V30 250 C -0.4173 -10.7888 0 0 M V30 251 C -1.751 -10.0188 0 0 M V30 252 C -3.0847 -10.7889 0 0 M V30 253 C -3.0848 -12.3289 0 0 M V30 254 C -1.7511 -13.0988 0 0 M V30 255 C -0.4174 -12.3288 0 0 M V30 256 N -1.751 -8.4788 0 0 M V30 257 O -0.4173 -6.1688 0 0 M V30 258 C -3.0847 -7.7088 0 0 CFG=2 M V30 259 C -4.4184 -8.4788 0 0 M V30 260 C -3.0847 -6.1688 0 0 M V30 261 N -5.7521 -7.7088 0 0 M V30 262 O -4.4184 -10.0188 0 0 M V30 263 C -6.5221 -5.3391 0 0 M V30 264 C -7.7679 -6.2443 0 0 M V30 265 C -7.2921 -7.7088 0 0 CFG=1 M V30 266 C -5.2762 -6.2443 0 0 M V30 267 C -3.8547 -4.8351 0 0 M V30 268 O -3.0847 -3.5015 0 0 M V30 269 N -5.3947 -4.8351 0 0 M V30 270 C -8.6257 -8.4788 0 0 M V30 271 N -9.9594 -7.7088 0 0 M V30 272 O -8.6257 -10.0188 0 0 M V30 273 C -11.2931 -8.4788 0 0 CFG=2 M V30 274 C -11.2931 -10.0188 0 0 M V30 275 N -12.6268 -10.7888 0 0 M V30 276 N -16.6305 -8.4742 0 0 M V30 277 C -16.6273 -10.0197 0 0 M V30 278 C -15.2955 -10.7865 0 0 M V30 279 C -15.2973 -12.3233 0 0 M V30 280 C -7.8557 -24.7086 0 0 M V30 281 C -6.6099 -23.8034 0 0 M V30 282 C -7.0857 -22.3388 0 0 CFG=1 M V30 283 C -9.1016 -23.8034 0 0 M V30 284 C -5.7521 -21.5688 0 0 M V30 285 N -4.4184 -22.3388 0 0 M V30 286 O -5.7521 -20.0288 0 0 M V30 287 C -3.0847 -21.5688 0 0 CFG=2 M V30 288 C -1.751 -22.3388 0 0 M V30 289 N -0.4173 -21.5688 0 0 M V30 290 O -1.751 -23.8788 0 0 M V30 291 C -3.0847 -20.0288 0 0 M V30 292 C -1.751 -19.2588 0 0 M V30 293 C -1.751 -17.7188 0 0 M V30 294 O -0.4173 -16.9488 0 0 M V30 295 O -3.0847 -16.9488 0 0 M V30 296 C 0.9227 -23.8788 0 0 M V30 297 C 0.9227 -22.3388 0 0 CFG=1 M V30 298 C 2.2527 -21.5688 0 0 M V30 299 O 2.2527 -20.0288 0 0 M V30 300 N 3.5873 -22.3372 0 0 M V30 301 C 4.9209 -21.5672 0 0 CFG=1 M V30 302 C 4.9228 -20.0304 0 0 M V30 303 C 6.2578 -22.3427 0 0 M V30 304 O 6.2559 -23.8795 0 0 M V30 305 N 7.5915 -21.5727 0 0 M V30 306 C 6.2565 -19.2604 0 0 M V30 307 O 6.2565 -17.7204 0 0 M V30 308 N 7.5901 -20.0304 0 0 M V30 309 O -9.9594 -10.7888 0 0 M V30 310 C -12.6268 -12.3288 0 0 CFG=1 M V30 311 C -13.9605 -13.0988 0 0 M V30 312 C -11.2931 -13.0988 0 0 M V30 313 N -11.2931 -14.6388 0 0 M V30 314 O -9.9594 -12.3288 0 0 M V30 315 C -12.6268 -7.7088 0 0 M V30 316 C -13.9605 -8.4788 0 0 M V30 317 O -15.2941 -7.7088 0 0 M V30 318 N -13.9605 -10.0188 0 0 M V30 319 C -12.6268 -15.4088 0 0 CFG=2 M V30 320 C -12.6268 -16.9488 0 0 M V30 321 C -13.9605 -14.6388 0 0 M V30 322 C -15.2941 -15.4088 0 0 M V30 323 N -13.9605 -17.7188 0 0 M V30 324 O -11.2931 -17.7188 0 0 M V30 325 O -16.6278 -14.6388 0 0 M V30 326 O -15.2941 -16.9488 0 0 M V30 327 C -13.9605 -19.2588 0 0 CFG=1 M V30 328 C -15.2941 -20.0288 0 0 M V30 329 C -12.6268 -20.0288 0 0 M V30 330 N -12.6268 -21.5688 0 0 M V30 331 O -11.2931 -19.2588 0 0 M V30 332 C -16.6278 -19.2588 0 0 M V30 333 N -17.8737 -20.164 0 0 M V30 334 C -19.1196 -19.2588 0 0 M V30 335 N -18.6437 -17.7943 0 0 M V30 336 C -17.1037 -17.7943 0 0 M V30 337 C -11.2931 -22.3388 0 0 CFG=1 M V30 338 C -11.2931 -23.8788 0 0 M V30 339 C -9.9594 -21.5688 0 0 M V30 340 N -8.6257 -22.3388 0 0 M V30 341 O -9.9594 -20.0288 0 0 M V30 342 C -12.6268 -24.6488 0 0 M V30 343 C -13.8727 -23.7436 0 0 M V30 344 N -15.1185 -24.6488 0 0 M V30 345 C -14.6427 -26.1134 0 0 M V30 346 C -13.1026 -26.1134 0 0 M V30 347 C -15.4127 -27.4471 0 0 M V30 348 C -14.6427 -28.7808 0 0 M V30 349 C -13.1027 -28.7808 0 0 M V30 350 C -12.3327 -27.4471 0 0 M V30 351 N 6.257 -28.5041 0 0 M V30 352 C 6.2601 -26.9586 0 0 M V30 353 C 7.592 -26.1918 0 0 M V30 354 C 7.5901 -24.655 0 0 M V30 355 C 8.927 -23.8795 0 0 M V30 356 C 8.9251 -22.3427 0 0 CFG=1 M V30 357 C 10.257 -21.5759 0 0 M V30 358 O 10.2601 -20.0304 0 0 M V30 359 N 11.5894 -22.348 0 0 M V30 360 C 11.5894 -19.268 0 0 M V30 361 C 12.9294 -20.038 0 0 M V30 362 C 14.2594 -19.268 0 0 M V30 363 C 12.9294 -21.578 0 0 CFG=1 M V30 364 C 14.2594 -22.348 0 0 M V30 365 O 14.2594 -23.888 0 0 M V30 366 N 15.5935 -21.5788 0 0 M V30 367 C 16.9272 -22.3488 0 0 M V30 368 C 18.2609 -21.5788 0 0 M V30 369 N 19.5946 -22.3488 0 0 M V30 370 O 18.2609 -20.0388 0 0 M V30 371 C -10.1759 5.3967 0 0 M V30 372 C -11.5096 6.1667 0 0 M V30 373 O -10.1759 3.8567 0 0 M V30 374 C -12.609 5.4998 0 0 M V30 375 C -13.764 6.1667 0 0 M V30 376 C -14.9746 5.4998 0 0 M V30 377 C -14.9746 4.1661 0 0 M V30 378 C -16.1296 3.4993 0 0 M V30 379 C -16.1296 2.1656 0 0 M V30 380 C -14.9746 1.4988 0 0 M V30 381 C -14.9746 0.1651 0 0 M V30 382 C -13.8196 -0.5017 0 0 M V30 383 C -12.6646 0.1651 0 0 M V30 384 C -11.5096 -0.5017 0 0 M V30 385 C -10.3546 0.1651 0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 3 M V30 3 1 2 4 M V30 4 2 2 5 M V30 5 1 7 6 M V30 6 1 7 8 CFG=1 M V30 7 1 7 9 M V30 8 1 9 10 M V30 9 2 10 11 M V30 10 1 10 12 M V30 11 1 9 4 CFG=1 M V30 12 1 13 14 M V30 13 1 13 15 M V30 14 2 15 16 M V30 15 1 15 17 M V30 16 1 14 18 M V30 17 1 18 19 M V30 18 2 18 20 M V30 19 1 13 12 CFG=3 M V30 20 1 22 21 M V30 21 1 22 23 M V30 22 2 23 24 M V30 23 1 23 25 M V30 24 1 21 26 M V30 25 1 26 27 M V30 26 1 26 28 M V30 27 1 22 17 CFG=1 M V30 28 1 29 30 M V30 29 1 29 31 M V30 30 2 31 32 M V30 31 1 31 33 M V30 32 1 30 34 M V30 33 1 29 25 CFG=3 M V30 34 1 35 36 M V30 35 1 36 37 M V30 36 1 38 36 M V30 37 1 38 39 M V30 38 2 39 40 M V30 39 1 39 41 M V30 40 1 38 33 CFG=1 M V30 41 1 42 43 M V30 42 1 44 45 M V30 43 1 42 45 M V30 44 1 43 41 M V30 45 1 44 41 M V30 46 1 46 47 M V30 47 2 46 48 M V30 48 1 44 46 CFG=1 M V30 49 1 49 50 M V30 50 1 49 51 M V30 51 2 51 52 M V30 52 1 51 53 M V30 53 1 49 47 CFG=3 M V30 54 1 54 55 M V30 55 1 56 57 M V30 56 1 54 57 M V30 57 1 58 59 M V30 58 2 58 60 M V30 59 1 56 58 CFG=3 M V30 60 1 55 53 M V30 61 1 56 53 M V30 62 2 61 62 M V30 63 1 62 63 M V30 64 1 62 50 M V30 65 1 65 64 M V30 66 1 65 66 M V30 67 2 66 67 M V30 68 1 66 68 M V30 69 1 64 69 M V30 70 1 69 70 M V30 71 1 69 71 M V30 72 1 65 59 CFG=1 M V30 73 1 68 72 M V30 74 1 72 73 M V30 75 1 73 74 M V30 76 2 73 75 M V30 77 1 76 77 M V30 78 2 77 78 M V30 79 1 77 79 M V30 80 1 76 80 M V30 81 2 83 84 M V30 82 1 84 85 M V30 83 2 85 81 M V30 84 1 82 81 M V30 85 1 80 86 M V30 86 2 82 86 M V30 87 1 86 83 M V30 88 1 76 74 CFG=1 M V30 89 1 87 88 M V30 90 2 88 89 M V30 91 1 88 90 M V30 92 1 87 91 M V30 93 2 94 95 M V30 94 1 95 96 M V30 95 2 96 92 M V30 96 1 93 92 M V30 97 2 93 97 M V30 98 1 97 94 M V30 99 1 87 79 CFG=3 M V30 100 1 98 99 M V30 101 1 100 101 M V30 102 1 98 101 M V30 103 1 92 91 M V30 104 1 99 90 M V30 105 1 100 90 M V30 106 1 102 103 M V30 107 1 100 102 CFG=3 M V30 108 2 102 104 M V30 109 1 105 103 CFG=1 M V30 110 1 105 106 M V30 111 1 105 107 M V30 112 1 106 108 M V30 113 2 106 109 M V30 114 1 107 110 M V30 115 2 110 111 M V30 116 1 110 112 M V30 117 1 113 108 CFG=1 M V30 118 1 113 114 M V30 119 1 113 115 M V30 120 1 115 116 M V30 121 2 115 117 M V30 122 1 118 116 CFG=1 M V30 123 1 118 119 M V30 124 2 121 122 M V30 125 1 122 123 M V30 126 1 120 123 M V30 127 1 118 124 M V30 128 1 124 125 M V30 129 2 124 126 M V30 130 1 127 125 CFG=1 M V30 131 1 127 128 M V30 132 1 127 129 M V30 133 1 128 130 M V30 134 2 128 131 M V30 135 1 132 130 CFG=1 M V30 136 1 132 133 M V30 137 1 133 134 M V30 138 2 133 135 M V30 139 1 136 134 M V30 140 1 136 137 CFG=1 M V30 141 1 137 138 M V30 142 2 137 139 M V30 143 1 140 138 M V30 144 1 119 141 M V30 145 1 129 142 M V30 146 1 114 143 M V30 147 2 120 143 M V30 148 1 143 121 M V30 149 1 141 144 M V30 150 1 144 145 M V30 151 2 144 146 M V30 152 1 142 147 M V30 153 1 142 148 M V30 154 1 132 149 M V30 155 1 149 150 M V30 156 1 150 151 M V30 157 2 150 152 M V30 158 1 153 154 M V30 159 1 154 155 M V30 160 1 134 155 M V30 161 1 136 153 M V30 162 1 140 156 M V30 163 1 140 157 CFG=3 M V30 164 1 156 158 M V30 165 2 156 159 M V30 166 1 160 161 M V30 167 2 161 162 M V30 168 1 161 163 M V30 169 1 160 164 M V30 170 2 167 168 M V30 171 1 168 169 M V30 172 2 169 165 M V30 173 1 166 165 M V30 174 1 164 170 M V30 175 2 166 170 M V30 176 1 170 167 M V30 177 1 160 158 CFG=1 M V30 178 1 163 171 M V30 179 1 171 172 M V30 180 1 172 173 M V30 181 2 172 174 M V30 182 1 176 175 CFG=1 M V30 183 1 176 177 M V30 184 2 177 178 M V30 185 1 177 179 M V30 186 1 176 173 M V30 187 1 180 181 M V30 188 1 180 182 M V30 189 2 182 183 M V30 190 1 182 184 M V30 191 1 181 185 M V30 192 1 185 186 M V30 193 2 185 187 M V30 194 1 180 179 CFG=3 M V30 195 1 188 184 CFG=1 M V30 196 1 188 189 M V30 197 1 188 190 M V30 198 1 190 191 M V30 199 1 189 192 M V30 200 1 193 192 CFG=3 M V30 201 2 189 194 M V30 202 2 196 197 M V30 203 1 196 198 M V30 204 1 195 199 M V30 205 1 199 200 M V30 206 2 199 201 M V30 207 1 193 195 M V30 208 1 193 196 M V30 209 1 202 203 M V30 210 1 202 204 M V30 211 2 204 205 M V30 212 1 204 206 M V30 213 1 202 198 CFG=1 M V30 214 1 207 208 M V30 215 1 209 208 M V30 216 1 207 210 M V30 217 1 209 206 M V30 218 1 206 210 M V30 219 1 211 212 M V30 220 1 209 212 CFG=1 M V30 221 2 212 213 M V30 222 1 203 214 M V30 223 2 214 215 M V30 224 1 214 216 M V30 225 1 217 211 CFG=3 M V30 226 1 217 218 M V30 227 1 217 219 M V30 228 1 219 220 M V30 229 2 220 221 M V30 230 1 220 222 M V30 231 1 218 223 M V30 232 2 218 224 M V30 233 1 225 223 CFG=1 M V30 234 1 225 226 M V30 235 1 226 227 M V30 236 2 226 228 M V30 237 1 225 229 M V30 238 1 229 230 M V30 239 1 231 232 M V30 240 1 232 233 M V30 241 1 235 236 M V30 242 2 236 237 M V30 243 1 237 238 M V30 244 2 233 235 M V30 245 2 234 238 M V30 246 1 234 233 M V30 247 1 234 230 M V30 248 2 231 230 M V30 249 1 239 227 CFG=3 M V30 250 1 239 240 M V30 251 1 239 241 M V30 252 1 240 242 M V30 253 2 240 243 M V30 254 1 241 244 M V30 255 2 244 245 M V30 256 1 244 246 M V30 257 1 247 242 CFG=1 M V30 258 1 247 248 M V30 259 1 247 249 M V30 260 1 249 250 M V30 261 1 251 252 M V30 262 2 252 253 M V30 263 1 253 254 M V30 264 2 254 255 M V30 265 2 250 251 M V30 266 1 250 255 M V30 267 1 248 256 M V30 268 2 248 257 M V30 269 1 258 256 CFG=3 M V30 270 1 258 259 M V30 271 1 258 260 M V30 272 1 259 261 M V30 273 2 259 262 M V30 274 1 263 264 M V30 275 1 265 264 M V30 276 1 263 266 M V30 277 2 267 268 M V30 278 1 267 269 M V30 279 1 267 260 M V30 280 1 265 261 M V30 281 1 261 266 M V30 282 1 270 271 M V30 283 2 270 272 M V30 284 1 265 270 CFG=3 M V30 285 1 273 274 M V30 286 1 274 275 M V30 287 1 273 271 CFG=3 M V30 288 1 276 277 M V30 289 1 277 278 M V30 290 1 278 279 M V30 291 1 280 281 M V30 292 1 282 281 M V30 293 1 280 283 M V30 294 1 284 285 M V30 295 2 284 286 M V30 296 1 282 284 CFG=3 M V30 297 1 287 285 CFG=1 M V30 298 1 287 288 M V30 299 1 288 289 M V30 300 2 288 290 M V30 301 1 287 291 M V30 302 1 291 292 M V30 303 1 292 293 M V30 304 1 293 294 M V30 305 2 293 295 M V30 306 1 297 296 CFG=3 M V30 307 1 297 298 M V30 308 2 298 299 M V30 309 1 298 300 M V30 310 1 297 289 M V30 311 1 301 302 M V30 312 1 301 303 M V30 313 2 303 304 M V30 314 1 303 305 M V30 315 1 302 306 M V30 316 2 306 307 M V30 317 1 306 308 M V30 318 1 301 300 CFG=1 M V30 319 2 274 309 M V30 320 1 310 275 CFG=3 M V30 321 1 310 311 M V30 322 1 310 312 M V30 323 1 312 313 M V30 324 2 312 314 M V30 325 1 273 315 M V30 326 1 315 316 M V30 327 2 316 317 M V30 328 1 316 318 M V30 329 1 279 311 M V30 330 1 319 313 CFG=3 M V30 331 1 319 320 M V30 332 1 319 321 M V30 333 1 321 322 M V30 334 1 320 323 M V30 335 2 320 324 M V30 336 1 322 325 M V30 337 2 322 326 M V30 338 1 327 323 CFG=3 M V30 339 1 327 328 M V30 340 1 327 329 M V30 341 1 329 330 M V30 342 2 329 331 M V30 343 1 328 332 M V30 344 2 333 334 M V30 345 1 334 335 M V30 346 1 335 336 M V30 347 2 336 332 M V30 348 1 333 332 M V30 349 1 337 330 CFG=3 M V30 350 1 337 338 M V30 351 1 337 339 M V30 352 1 339 340 M V30 353 2 339 341 M V30 354 1 338 342 M V30 355 1 343 344 M V30 356 1 344 345 M V30 357 1 347 348 M V30 358 2 348 349 M V30 359 1 349 350 M V30 360 2 345 347 M V30 361 2 346 350 M V30 362 1 346 345 M V30 363 1 346 342 M V30 364 2 343 342 M V30 365 1 282 340 M V30 366 1 340 283 M V30 367 1 351 352 M V30 368 1 352 353 M V30 369 1 353 354 M V30 370 1 354 355 M V30 371 1 355 356 M V30 372 1 356 357 M V30 373 2 357 358 M V30 374 1 357 359 M V30 375 1 356 305 CFG=3 M V30 376 1 360 361 M V30 377 1 361 362 M V30 378 1 361 363 M V30 379 1 363 364 M V30 380 2 364 365 M V30 381 1 364 366 M V30 382 1 363 359 CFG=1 M V30 383 1 367 368 M V30 384 1 368 369 M V30 385 2 368 370 M V30 386 1 367 366 M V30 387 1 3 371 M V30 388 1 371 372 M V30 389 2 371 373 M V30 390 1 374 375 M V30 391 1 375 376 M V30 392 1 376 377 M V30 393 1 377 378 M V30 394 1 378 379 M V30 395 1 379 380 M V30 396 1 380 381 M V30 397 1 381 382 M V30 398 1 382 383 M V30 399 1 383 384 M V30 400 1 384 385 M V30 401 1 372 374 M V30 END BOND M V30 END CTAB M END " Bulevirtide is an antiviral medicine used to treat chronic (long-term) hepatitis delta virus (HDV) infection in adults with compensated liver disease (when the liver is damaged but is still able to work), when the presence of viral RNA (genetic material) has been confirmed by blood tests. Bulevirtide blocks the entry of HBV and HDV into hepatocytes by binding to and inactivating NTCP, a bile salt liver transporter serving as essential HBV/HDV entry receptor. f NA 5618 C27H31Br2ClN4O2 638.83 5414 3.49 -5.89 193275-84-2 79.53 1 lonafarnib " -INDIGO-07192114522D 36 40 0 0 1 0 0 0 0 0999 V2000 2.3747 5.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3747 6.1070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0892 6.5195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8037 6.1070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8037 5.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0892 4.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0892 4.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8037 3.6320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5181 4.0445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8037 2.8070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5181 2.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5181 1.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8037 1.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0892 1.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0892 2.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8037 0.3320 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5470 -0.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7305 -0.8303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2162 -1.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3912 -1.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8768 -0.8303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0604 -0.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4556 0.5352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6673 0.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4837 -0.5123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0884 -1.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6953 -0.7555 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.5189 -1.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1237 -0.5123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9401 0.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1517 0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9682 1.3395 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.9120 -0.7555 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0892 7.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3747 7.7570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8037 7.7570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 16 13 1 6 0 0 0 16 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 4 0 0 0 0 16 22 1 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 21 26 4 0 0 0 0 25 27 1 0 0 0 0 18 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 17 31 4 0 0 0 0 31 32 1 0 0 0 0 29 33 1 0 0 0 0 3 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 M END " Lonafarnib inhibits farnesyltransferase to prevent farnesylation and subsequent accumulation of progerin and progerin-like proteins in the inner nuclear membrane. f 11 14 2 0 3 2 3 NA 6 1 InChI=1S/C27H31Br2ClN4O2/c28-20-12-19-2-1-18-13-21(30)14-22(29)24(18)25(26(19)32-15-20)17-5-9-33(10-6-17)23(35)11-16-3-7-34(8-4-16)27(31)36/h12-17,25H,1-11H2,(H2,31,36)/t25-/m1/s1 C1CN(CCC1CC(=O)N2CCC(CC2)[C@@H]3C4=C(CCC5=C3N=CC(=C5)Br)C=C(C=C4Br)Cl)C(=O)N 31 DHMTURDWPRKSOA-RUZDIDTESA-N ONP 5992 C4H9Cl 92.57 5584 2.52 -2.09 109-69-3 0 n-butyl chloride " -INDIGO-07272214422D 5 4 0 0 0 0 0 0 0 0999 V2000 2.4750 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 M END " f 0 4 0 0 1 0 2 NA 0 0 InChI=1S/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3 CCCCCl 0 VFWCMGCRMGJXDK-UHFFFAOYSA-N 5620 C49H68N18O9S2 1117.32 5416 -2.65 -4.59 920014-72-8 444.16 3 setmelanotide -tide " -INDIGO-07192114522D 78 82 0 0 1 0 0 0 0 0999 V2000 3.7904 -0.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9729 -0.1644 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8014 0.6425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0477 0.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5159 1.0550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1290 0.5030 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0309 0.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9625 1.2860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4434 -0.2507 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2684 -0.2507 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6809 -0.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2684 -1.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5059 -0.9651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9184 -1.6796 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7434 -1.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1559 -0.9651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1559 -2.3941 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7434 -3.1086 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9184 -3.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5059 -2.3941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5059 -3.8230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6809 -3.8230 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2684 -3.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4434 -3.1086 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0309 -2.3941 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2059 -2.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7934 -1.6796 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9684 -1.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5559 -2.3941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5559 -0.9651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3809 -2.3941 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7934 -3.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 -3.1086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3809 -3.8230 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5559 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3184 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9059 -5.2520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0809 -5.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3316 -5.9664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3316 -4.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7934 -4.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0309 -3.8230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0309 -5.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2684 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4434 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6809 -5.2520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1559 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9809 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4658 -3.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2505 -3.4105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2505 -4.2355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8636 -4.7876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6920 -5.5945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9074 -5.8495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2943 -5.2974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4658 -4.4905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3309 -0.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9184 -0.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3309 0.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1559 0.4638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5684 1.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1559 1.8927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3934 1.1783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6809 0.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2684 1.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4434 1.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0309 1.8927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4434 2.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2684 2.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6809 1.8927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4413 1.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9361 1.9189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1669 2.7109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4849 3.1752 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8327 2.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1115 1.8936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 2 30 1 0 0 0 0 27 31 1 1 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 34 42 1 1 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 22 46 1 6 0 0 0 46 47 2 0 0 0 0 46 48 1 0 0 0 0 18 49 1 1 0 0 0 49 50 1 0 0 0 0 50 51 4 0 0 0 0 51 52 4 0 0 0 0 52 53 4 0 0 0 0 53 54 4 0 0 0 0 54 55 4 0 0 0 0 55 56 4 0 0 0 0 56 57 4 0 0 0 0 57 58 4 0 0 0 0 53 58 4 0 0 0 0 50 58 4 0 0 0 0 14 59 1 6 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 63 64 1 0 0 0 0 63 65 1 0 0 0 0 10 66 1 6 0 0 0 66 67 1 0 0 0 0 67 68 4 0 0 0 0 68 69 4 0 0 0 0 69 70 4 0 0 0 0 70 71 4 0 0 0 0 71 72 4 0 0 0 0 67 72 4 0 0 0 0 6 73 1 6 0 0 0 73 74 1 0 0 0 0 74 75 4 0 0 0 0 75 76 4 0 0 0 0 76 77 4 0 0 0 0 77 78 4 0 0 0 0 74 78 4 0 0 0 0 M STY 2 1 DAT 2 DAT M SLB 2 1 1 2 2 M SAL 1 1 78 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DA ALL 1 1 M SED 1 IMPL_H1 M SAL 2 1 52 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DA ALL 1 1 M SED 2 IMPL_H1 M END " Setmelanotide is an 8 amino acid cyclic peptide analog of endogenous melanocortin peptide alpha-MSH (alpha-melanocyte stimulating hormone). It is a melanocortin 4 (MC4) receptor agonist, with 20-fold less activity at the melanocortin 3 (MC3) and melanocortin 1 (MC1) receptors. f 17 21 11 0 0 11 18 NA 27 15 InChI=1S/C49H68N18O9S2/c1-26-41(70)63-37(20-30-22-55-25-59-30)46(75)64-35(18-28-10-4-3-5-11-28)44(73)62-34(15-9-17-57-49(53)54)43(72)65-36(19-29-21-58-32-13-7-6-12-31(29)32)45(74)66-38(40(50)69)23-77-78-24-39(47(76)60-26)67-42(71)33(61-27(2)68)14-8-16-56-48(51)52/h3-7,10-13,21-22,25-26,33-39,58H,8-9,14-20,23-24H2,1-2H3,(H2,50,69)(H,55,59)(H,60,76)(H,61,68)(H,62,73)(H,63,70)(H,64,75)(H,65,72)(H,66,74)(H,67,71)(H4,51,52,56)(H4,53,54,57)/t26-,33+,34+,35-,36+,37+,38+,39+/m1/s1 C[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C)C(=O)N)CC2=CNC3=CC=CC=C32)CCCN=C(N)N)CC4=CC=CC=C4)CC5=CN=CN5 55 HDHDTKMUACZDAA-PHNIDTBTSA-N ONP 5629 C14H9Cl2NO4S 358.19 5425 1.99 -3.96 1285572-51-1 74.68 0 dotinurad " -INDIGO-07192114522D 22 24 0 0 0 0 0 0 0 0999 V2000 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3018 -2.1741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5314 -1.9238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0768 0.9256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4358 1.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1809 2.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7329 2.7649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5399 2.5934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7948 1.8088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2428 1.1957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6018 1.6373 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0919 3.2065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4780 3.5496 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 14 19 4 0 0 0 0 18 20 1 0 0 0 0 17 21 1 0 0 0 0 16 22 1 0 0 0 0 M END " Dotinurad, a novel selective urate reabsorption inhibitor, reduces serum uric acid levels by selectively inhibiting urate transporter 1 (URAT1), which is expressed on the proximal renal tubules and is responsible for reabsorption of uric acid. f 12 1 1 0 2 1 1 NA 5 1 InChI=1S/C14H9Cl2NO4S/c15-9-5-8(6-10(16)13(9)18)14(19)17-7-22(20,21)12-4-2-1-3-11(12)17/h1-6,18H,7H2 C1N(C2=CC=CC=C2S1(=O)=O)C(=O)C3=CC(=C(C(=C3)Cl)O)Cl 19 VOFLAIHEELWYGO-UHFFFAOYSA-N 5630 C16H18N6O 310.361 5426 1 -2.75 1263774-59-9 88.91 0 delgocitinib -citinib " -INDIGO-07192114522D 23 26 0 0 1 0 0 0 0 0999 V2000 1.3841 2.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0516 3.4611 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1806 4.2759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9955 4.1469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8664 3.3320 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6914 3.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9464 2.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6115 2.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 1.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2949 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 -0.2549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6629 4.6318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5767 5.4523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4166 4.2963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0840 4.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7515 5.2661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 10 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 14 18 4 0 0 0 0 4 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 3 0 0 0 0 M STY 1 1 DAT M SLB 1 1 1 M SAL 1 1 18 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DA ALL 1 1 M SED 1 IMPL_H1 M END " Delgocitinib, a janus kinase (JAK) inhibitor, is being approved for the treatment of inflammatory skin conditions. Delgocitinib inhibited the activation of inflammatory cells, such as T cells, B cells, monocytes and mast cells, in vitro and inhibited Th1-, Th2- and Th17-type cytokine production from both T cells and non-T cells. f 6 8 1 1 0 1 2 NA 7 1 InChI=1S/C16H18N6O/c1-11-8-22(13(23)2-5-17)16(11)4-7-21(9-16)15-12-3-6-18-14(12)19-10-20-15/h3,6,10-11H,2,4,7-9H2,1H3,(H,18,19,20)/t11-,16-/m0/s1 C[C@H]1CN([C@]12CCN(C2)C3=NC=NC4=C3C=CN4)C(=O)CC#N 21 LOWWYYZBZNSPDT-ZBEGNZNMSA-N 5635 C26H29N3O3 431.536 5431 3.05 -4.24 897016-82-9 63.69 0 tirbanibulin -bulin " -INDIGO-07192114522D 32 35 0 0 0 0 0 0 0 0999 V2000 5.0013 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -9.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 10 15 4 0 0 0 0 13 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 16 21 4 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 27 32 4 0 0 0 0 M END " Tirbanibulin is a microtubule inhibitor developed for the topical treatment of actinic keratosis. The mechanism of action is not fully understood. However, it is known that tirbanibulin inhibits proliferation of keratinocytes through inhibition of tubulin polymerization and disruption of Src tyrosine kinase signaling. This results in disruption of the intracellular microtubule network, resulting in cell cycle arrest and apoptosis of keratinocytes. f 17 8 1 0 0 1 9 NA 6 1 InChI=1S/C26H29N3O3/c30-26(28-19-21-4-2-1-3-5-21)18-24-9-6-23(20-27-24)22-7-10-25(11-8-22)32-17-14-29-12-15-31-16-13-29/h1-11,20H,12-19H2,(H,28,30) C1COCCN1CCOC2=CC=C(C=C2)C3=CN=C(C=C3)CC(=O)NCC4=CC=CC=C4 25 HUNGUWOZPQBXGX-UHFFFAOYSA-N ONP 5743 C19H16F2N8O2 426.388 5439 3.2 -4.14 1350653-20-1 146.86 0 vericiguat -ciguat " -INDIGO-07192114522D 31 34 0 0 0 0 0 0 0 0999 V2000 -3.0321 4.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2252 4.0641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9702 3.2795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5223 2.6664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1633 3.1080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9083 2.3234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1014 2.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1536 1.3672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2054 0.9256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4604 1.7103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2673 1.8818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -0.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 -0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 0.1271 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2054 -2.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4604 -3.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2673 -3.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8194 -2.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5644 -1.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7575 -1.7084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5025 -0.9238 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4507 2.7649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 6 11 4 0 0 0 0 11 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 13 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 16 21 4 0 0 0 0 19 22 1 0 0 0 0 15 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 24 29 4 0 0 0 0 29 30 1 0 0 0 0 7 31 1 0 0 0 0 M END " Vericiguat is a stimulator of soluble guanylate cyclase (sGC), an important enzyme in the nitric oxide (NO) signaling pathway. When NO binds to sGC, the enzyme catalyzes the synthesis of intracellular cyclic guanosine monophosphate (cGMP), a second messenger that plays a role in the regulation of vascular tone, cardiac contractility, and cardiac remodeling. Heart failure is associated with impaired synthesis of NO and decreased activity of sGC, which may contribute to myocardial and vascular dysfunction. By directly stimulating sGC, independently of and synergistically with NO, vericiguat augments levels of intracellular cGMP, leading to smooth muscle relaxation and vasodilation. f 16 2 1 0 2 1 5 NA 10 3 InChI=1S/C19H16F2N8O2/c1-31-19(30)25-14-15(22)26-17(27-16(14)23)13-11-6-10(20)7-24-18(11)29(28-13)8-9-4-2-3-5-12(9)21/h2-7H,8H2,1H3,(H,25,30)(H4,22,23,26,27) COC(=O)NC1=C(N=C(N=C1N)C2=NN(C3=C2C=C(C=N3)F)CC4=CC=CC=C4F)N 23 QZFHIXARHDBPBY-UHFFFAOYSA-N ONP 5438 5340 pegvaliase 3 -ase The active substance in Palynziq, pegvaliase, is a bacterial enzyme that can break down phenylalanine, thereby stopping phenylalanine from building up in the body and helping to relieve the symptoms of phenylketonuria. The enzyme in pegvaliase is ‘pegylated’ (attached to a chemical called PEG), allowing it to remain in the body and to act for longer f NA 1 5744 C19H17F2N3O5 405.358 5440 -0.12 -3.56 1051375-10-0 99.18 0 cabotegravir -tegravir " -INDIGO-07192114522D 29 32 0 0 1 0 0 0 0 0999 V2000 3.8974 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6425 -0.2549 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1274 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6425 1.0799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 5.7750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 3.3000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 1 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 9 15 1 0 0 0 0 15 16 1 0 0 0 0 5 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 21 26 4 0 0 0 0 24 27 1 0 0 0 0 22 28 1 0 0 0 0 10 29 1 0 0 0 0 M END " Cabotegravir is an HIV-1 antiretroviral drug. Cabotegravir inhibits HIV integrase by binding to the integrase active site and blocking the strand transfer step of retroviral deoxyribonucleic acid (DNA) integration which is essential for the HIV replication cycle. It is indicated in combination with rilpivirine, an HIV-1 non-nucleoside reverse transcriptase inhibitor (NNRTI), as a complete regimen for the treatment of HIV-1 infection in adults to replace the current antiretroviral regimen in those who are virologically suppressed on a stable antiretroviral regimen with no history of treatment failure and with no known or suspected resistance to either cabotegravir or rilpivirine. f 6 6 7 0 2 3 3 NA 8 2 InChI=1S/C19H17F2N3O5/c1-9-8-29-14-7-23-6-12(16(25)17(26)15(23)19(28)24(9)14)18(27)22-5-10-2-3-11(20)4-13(10)21/h2-4,6,9,14,26H,5,7-8H2,1H3,(H,22,27)/t9-,14+/m0/s1 C[C@H]1CO[C@H]2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCC4=C(C=C(C=C4)F)F)O 26 WCWSTNLSLKSJPK-LKFCYVNXSA-N ONP 5745 C31H24F3N5O3 571.56 5441 5.83 -5.53 1532533-67-7 105.15 2 umbralisib -lisib " -INDIGO-07192114522D 42 47 0 0 1 0 0 0 0 0999 V2000 -4.0300 -2.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2230 -2.3387 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6709 -2.9518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9259 -3.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3739 -4.3495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6288 -5.1341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5669 -4.1780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3119 -3.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8640 -2.7802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5050 -3.2218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0471 -3.8349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 -4.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0149 -4.7910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3442 -5.2326 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.7329 -3.9079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9878 -4.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7948 -4.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3468 -4.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0919 -3.4663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2849 -3.2948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0497 -5.6487 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9680 -1.5540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1834 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4689 -1.7116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7545 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7545 -0.4741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4689 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1834 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9680 -0.2192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4530 -0.8866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2230 0.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0300 0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2849 1.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7329 2.1347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9259 1.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6709 1.1785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9878 2.9193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4358 3.5324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6907 4.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6288 3.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0919 1.6931 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4689 0.7634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 3 9 1 0 0 0 0 8 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 7 13 4 0 0 0 0 12 14 1 0 0 0 0 4 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 15 20 4 0 0 0 0 17 21 1 0 0 0 0 2 22 1 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 23 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 22 30 4 0 0 0 0 29 31 1 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 31 36 4 0 0 0 0 34 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 33 41 1 0 0 0 0 27 42 1 0 0 0 0 M END " Umbralisib inhibits multiple kinases. In biochemical and cell-based assays, umbralisib inhibited PI3Kdelta and casein kinase CK1-epsilon. PI3K-delta is expressed in normal and malignant B-cells; CK1-epsilon has been implicated in the pathogenesis of cancer cells, including lymphoid malignancies. Umbralisib also inhibited a mutated form of ABL1 in biochemical assays. Umbralisib inhibited cell proliferation, CXCL12-mediated cell adhesion, and CCL19-mediated cell migration in lymphoma cell lines in studies conducted in vitro. f 23 5 3 0 3 1 6 NA 8 1 InChI=1S/C31H24F3N5O3/c1-15(2)41-24-9-7-18(12-22(24)34)27-26-30(35)36-14-37-31(26)39(38-27)16(3)29-25(17-5-4-6-19(32)11-17)28(40)21-13-20(33)8-10-23(21)42-29/h4-16H,1-3H3,(H2,35,36,37)/t16-/m0/s1 C[C@@H](C1=C(C(=O)C2=C(O1)C=CC(=C2)F)C3=CC(=CC=C3)F)N4C5=NC=NC(=C5C(=N4)C6=CC(=C(C=C6)OC(C)C)F)N 35 IUVCFHHAEHNCFT-INIZCTEOSA-N OFM 5746 C24H30N8O 446.559 5442 3.78 -3.23 1374743-00-6 91.21 0 trilaciclib -ciclib " -INDIGO-07192114522D 33 38 0 0 0 0 0 0 0 0999 V2000 -2.6954 -5.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9612 -5.1245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9199 -4.3005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1856 -3.9243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4927 -4.3721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5341 -5.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2683 -5.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2415 -3.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2829 -3.1720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0171 -2.7958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7100 -3.2436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6687 -4.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9344 -4.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4443 -2.8674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4856 -2.0434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7927 -1.5956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8341 -0.7717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5683 -0.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7801 0.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6038 0.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1216 1.0892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 1.8587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9367 0.9619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2341 0.1924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7163 -0.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9012 -0.3227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2612 -0.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2199 -1.6673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5314 -0.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8288 -1.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3111 -1.9890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4959 -1.8618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1986 -1.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 20 26 4 0 0 0 0 26 27 4 0 0 0 0 18 27 4 0 0 0 0 27 28 4 0 0 0 0 15 28 4 0 0 0 0 25 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 25 33 1 0 0 0 0 M END " Trilaciclib is a transient inhibitor of CDK 4 and 6. Hematopoietic stem and progenitor cells (HSPCs) in the bone marrow give rise to circulating neutrophils, RBCs, and platelets. HSPC proliferation is dependent on CDK4/6 activity. f 11 12 1 0 0 1 3 NA 9 2 InChI=1S/C24H30N8O/c1-30-9-11-31(12-10-30)18-5-6-20(25-15-18)28-23-26-14-17-13-19-22(33)27-16-24(7-3-2-4-8-24)32(19)21(17)29-23/h5-6,13-15H,2-4,7-12,16H2,1H3,(H,27,33)(H,25,26,28,29) CN1CCN(CC1)C2=CN=C(C=C2)NC3=NC=C4C=C5C(=O)NCC6(N5C4=N3)CCCCC6 34 PDGKHKMBHVFCMG-UHFFFAOYSA-N ONP 5747 C187H396N46O71P22 5106.899 5443 1422958-19-7 1004.48 casimersen -rsen " Mrv2001 05112111022D 0 0 0 0 0 999 V3000 M V30 BEGIN CTAB M V30 COUNTS 326 348 2 0 0 M V30 BEGIN ATOM M V30 1 C -6.3327 -3.15 0 0 M V30 2 N -7.6663 -3.92 0 0 M V30 3 C -7.6663 -5.46 0 0 M V30 4 C -6.3327 -6.23 0 0 M V30 5 N -4.999 -5.46 0 0 M V30 6 C -4.999 -3.92 0 0 M V30 7 C -9 -3.15 0 0 M V30 8 O -13.001 -6.23 0 0 M V30 9 O -9 -1.61 0 0 M V30 10 C -13.001 -7.77 0 0 M V30 11 C -14.3347 -8.54 0 0 M V30 12 O -18.3357 -10.08 0 0 M V30 13 P -3.6652 -6.23 0 0 M V30 14 O -2.3316 -5.46 0 0 M V30 15 C -0.9979 -6.23 0 0 M V30 16 C 0.3358 -5.46 0 0 CFG=1 M V30 17 C 1.6695 -3.1499 0 0 CFG=2 M V30 18 O 0.3358 -3.9199 0 0 M V30 19 C 1.6695 -6.23 0 0 M V30 20 N 3.0031 -5.46 0 0 M V30 21 C 3.0031 -3.9199 0 0 M V30 22 P 4.3368 -6.23 0 0 M V30 23 O 5.6705 -5.46 0 0 M V30 24 C 7.0042 -6.23 0 0 M V30 25 C 8.3377 -5.4599 0 0 CFG=2 M V30 26 C 9.6714 -6.2299 0 0 M V30 27 N 11.0051 -5.4599 0 0 M V30 28 C 11.0051 -3.9199 0 0 M V30 29 C 9.6299 -3.1499 0 0 CFG=1 M V30 30 O 8.3379 -3.9199 0 0 M V30 31 O -2.6349 -7.3745 0 0 M V30 32 N -4.4352 -7.5637 0 0 M V30 33 C -3.6652 -8.8974 0 0 M V30 34 C -5.9752 -7.5637 0 0 M V30 35 O 5.242 -7.4759 0 0 M V30 36 N 3.5668 -7.5637 0 0 M V30 37 C 4.3368 -8.8973 0 0 M V30 38 C 2.0268 -7.5637 0 0 M V30 39 C 1.6695 -1.6099 0 0 M V30 40 C 9.6091 -1.61 0 0 M V30 41 O -10.3337 -3.92 0 0 M V30 42 C -10.3337 -5.46 0 0 M V30 43 C -11.6673 -6.23 0 0 M V30 44 O -15.6684 -8.54 0 0 M V30 45 C -15.6684 -10.08 0 0 M V30 46 C -17.002 -10.85 0 0 M V30 47 C -153.0379 -6.23 0 0 M V30 48 C -151.7042 -5.46 0 0 CFG=1 M V30 49 C -150.3705 -3.1499 0 0 CFG=2 M V30 50 O -151.7042 -3.9199 0 0 M V30 51 C -150.3705 -6.23 0 0 M V30 52 N -149.0369 -5.46 0 0 M V30 53 C -149.0369 -3.9199 0 0 M V30 54 P -147.7032 -6.23 0 0 M V30 55 O -146.3695 -5.46 0 0 M V30 56 O -146.798 -7.4759 0 0 M V30 57 N -148.4732 -7.5637 0 0 M V30 58 C -147.7032 -8.8973 0 0 M V30 59 C -150.0132 -7.5637 0 0 M V30 60 C -150.3705 -1.6099 0 0 M V30 61 C -145.0358 -6.23 0 0 M V30 62 C -143.7021 -5.46 0 0 CFG=1 M V30 63 C -142.3683 -3.1499 0 0 CFG=2 M V30 64 O -143.7021 -3.9199 0 0 M V30 65 C -142.3683 -6.23 0 0 M V30 66 N -141.0348 -5.46 0 0 M V30 67 C -141.0348 -3.9199 0 0 M V30 68 P -139.7011 -6.23 0 0 M V30 69 O -138.3674 -5.46 0 0 M V30 70 O -138.7959 -7.4759 0 0 M V30 71 N -140.471 -7.5637 0 0 M V30 72 C -139.7011 -8.8973 0 0 M V30 73 C -142.0111 -7.5637 0 0 M V30 74 C -142.3683 -1.6099 0 0 M V30 75 C -137.0337 -6.23 0 0 M V30 76 C -135.7 -5.46 0 0 CFG=1 M V30 77 C -134.3663 -3.1499 0 0 CFG=2 M V30 78 O -135.7 -3.9199 0 0 M V30 79 C -134.3663 -6.23 0 0 M V30 80 N -133.0327 -5.46 0 0 M V30 81 C -133.0327 -3.9199 0 0 M V30 82 P -131.699 -6.23 0 0 M V30 83 O -130.3653 -5.46 0 0 M V30 84 O -130.7938 -7.4759 0 0 M V30 85 N -132.469 -7.5637 0 0 M V30 86 C -131.699 -8.8973 0 0 M V30 87 C -134.009 -7.5637 0 0 M V30 88 C -134.3663 -1.6099 0 0 M V30 89 C -129.0316 -6.23 0 0 M V30 90 C -127.6979 -5.46 0 0 CFG=1 M V30 91 C -126.3642 -3.1499 0 0 CFG=2 M V30 92 O -127.6979 -3.9199 0 0 M V30 93 C -126.3642 -6.23 0 0 M V30 94 N -125.0306 -5.46 0 0 M V30 95 C -125.0306 -3.9199 0 0 M V30 96 P -123.6969 -6.23 0 0 M V30 97 O -122.3632 -5.46 0 0 M V30 98 O -122.7917 -7.4759 0 0 M V30 99 N -124.4669 -7.5637 0 0 M V30 100 C -123.6969 -8.8973 0 0 M V30 101 C -126.0069 -7.5637 0 0 M V30 102 C -126.3642 -1.6099 0 0 M V30 103 C -121.0295 -6.23 0 0 M V30 104 C -119.6958 -5.46 0 0 CFG=1 M V30 105 C -118.3621 -3.1499 0 0 CFG=2 M V30 106 O -119.6958 -3.9199 0 0 M V30 107 C -118.3621 -6.23 0 0 M V30 108 N -117.0285 -5.46 0 0 M V30 109 C -117.0285 -3.9199 0 0 M V30 110 P -115.6948 -6.23 0 0 M V30 111 O -114.3611 -5.46 0 0 M V30 112 O -114.7896 -7.4759 0 0 M V30 113 N -116.4648 -7.5637 0 0 M V30 114 C -115.6948 -8.8973 0 0 M V30 115 C -118.0048 -7.5637 0 0 M V30 116 C -118.3621 -1.6099 0 0 M V30 117 C -113.0274 -6.23 0 0 M V30 118 C -111.6937 -5.46 0 0 CFG=1 M V30 119 C -110.36 -3.1499 0 0 CFG=2 M V30 120 O -111.6937 -3.9199 0 0 M V30 121 C -110.36 -6.23 0 0 M V30 122 N -109.0264 -5.46 0 0 M V30 123 C -109.0264 -3.9199 0 0 M V30 124 P -107.6927 -6.23 0 0 M V30 125 O -106.359 -5.46 0 0 M V30 126 O -106.7875 -7.4759 0 0 M V30 127 N -108.4627 -7.5637 0 0 M V30 128 C -107.6927 -8.8973 0 0 M V30 129 C -110.0027 -7.5637 0 0 M V30 130 C -110.36 -1.6099 0 0 M V30 131 C -105.0253 -6.23 0 0 M V30 132 C -103.6916 -5.46 0 0 CFG=1 M V30 133 C -102.3579 -3.1499 0 0 CFG=2 M V30 134 O -103.6916 -3.9199 0 0 M V30 135 C -102.3579 -6.23 0 0 M V30 136 N -101.0243 -5.46 0 0 M V30 137 C -101.0243 -3.9199 0 0 M V30 138 P -99.6906 -6.23 0 0 M V30 139 O -98.3569 -5.46 0 0 M V30 140 O -98.7854 -7.4759 0 0 M V30 141 N -100.4606 -7.5637 0 0 M V30 142 C -99.6906 -8.8973 0 0 M V30 143 C -102.0006 -7.5637 0 0 M V30 144 C -102.3579 -1.6099 0 0 M V30 145 C -97.0232 -6.23 0 0 M V30 146 C -95.6895 -5.46 0 0 CFG=1 M V30 147 C -94.3558 -3.1499 0 0 CFG=2 M V30 148 O -95.6895 -3.9199 0 0 M V30 149 C -94.3558 -6.23 0 0 M V30 150 N -93.0222 -5.46 0 0 M V30 151 C -93.0222 -3.9199 0 0 M V30 152 P -91.6885 -6.23 0 0 M V30 153 O -90.3548 -5.46 0 0 M V30 154 O -90.7833 -7.4759 0 0 M V30 155 N -92.4585 -7.5637 0 0 M V30 156 C -91.6885 -8.8973 0 0 M V30 157 C -93.9985 -7.5637 0 0 M V30 158 C -94.3558 -1.6099 0 0 M V30 159 C -89.0211 -6.23 0 0 M V30 160 C -87.6873 -5.46 0 0 CFG=1 M V30 161 C -86.3537 -3.1499 0 0 CFG=2 M V30 162 O -87.6873 -3.9199 0 0 M V30 163 C -86.3537 -6.23 0 0 M V30 164 N -85.02 -5.46 0 0 M V30 165 C -85.02 -3.9199 0 0 M V30 166 P -83.6864 -6.23 0 0 M V30 167 O -82.3526 -5.46 0 0 M V30 168 O -82.7811 -7.4759 0 0 M V30 169 N -84.4564 -7.5637 0 0 M V30 170 C -83.6864 -8.8973 0 0 M V30 171 C -85.9963 -7.5637 0 0 M V30 172 C -86.3537 -1.6099 0 0 M V30 173 C -81.019 -6.23 0 0 M V30 174 C -79.6852 -5.46 0 0 CFG=1 M V30 175 C -78.3516 -3.1499 0 0 CFG=2 M V30 176 O -79.6852 -3.9199 0 0 M V30 177 C -78.3516 -6.23 0 0 M V30 178 N -77.0179 -5.46 0 0 M V30 179 C -77.0179 -3.9199 0 0 M V30 180 P -75.6843 -6.23 0 0 M V30 181 O -74.3505 -5.46 0 0 M V30 182 O -74.779 -7.4759 0 0 M V30 183 N -76.4543 -7.5637 0 0 M V30 184 C -75.6843 -8.8973 0 0 M V30 185 C -77.9942 -7.5637 0 0 M V30 186 C -78.3516 -1.6099 0 0 M V30 187 C -73.0169 -6.23 0 0 M V30 188 C -71.6831 -5.46 0 0 CFG=1 M V30 189 C -70.3495 -3.1499 0 0 CFG=2 M V30 190 O -71.6831 -3.9199 0 0 M V30 191 C -70.3495 -6.23 0 0 M V30 192 N -69.0159 -5.46 0 0 M V30 193 C -69.0159 -3.9199 0 0 M V30 194 P -67.6822 -6.23 0 0 M V30 195 O -66.3484 -5.46 0 0 M V30 196 O -66.7769 -7.4759 0 0 M V30 197 N -68.4522 -7.5637 0 0 M V30 198 C -67.6822 -8.8973 0 0 M V30 199 C -69.9921 -7.5637 0 0 M V30 200 C -70.3495 -1.6099 0 0 M V30 201 C -65.0148 -6.23 0 0 M V30 202 C -63.681 -5.46 0 0 CFG=1 M V30 203 C -62.3474 -3.1499 0 0 CFG=2 M V30 204 O -63.681 -3.9199 0 0 M V30 205 C -62.3474 -6.23 0 0 M V30 206 N -61.0138 -5.46 0 0 M V30 207 C -61.0138 -3.9199 0 0 M V30 208 P -59.6801 -6.23 0 0 M V30 209 O -58.3464 -5.46 0 0 M V30 210 O -58.7749 -7.4759 0 0 M V30 211 N -60.4501 -7.5637 0 0 M V30 212 C -59.6801 -8.8973 0 0 M V30 213 C -61.9901 -7.5637 0 0 M V30 214 C -62.3474 -1.6099 0 0 M V30 215 C -57.0127 -6.23 0 0 M V30 216 C -55.679 -5.46 0 0 CFG=1 M V30 217 C -54.3453 -3.1499 0 0 CFG=2 M V30 218 O -55.679 -3.9199 0 0 M V30 219 C -54.3453 -6.23 0 0 M V30 220 N -53.0117 -5.46 0 0 M V30 221 C -53.0117 -3.9199 0 0 M V30 222 P -51.678 -6.23 0 0 M V30 223 O -50.3443 -5.46 0 0 M V30 224 O -50.7728 -7.4759 0 0 M V30 225 N -52.448 -7.5637 0 0 M V30 226 C -51.678 -8.8973 0 0 M V30 227 C -53.988 -7.5637 0 0 M V30 228 C -54.3453 -1.6099 0 0 M V30 229 C -49.0106 -6.23 0 0 M V30 230 C -47.6769 -5.46 0 0 CFG=1 M V30 231 C -46.3432 -3.1499 0 0 CFG=2 M V30 232 O -47.6769 -3.9199 0 0 M V30 233 C -46.3432 -6.23 0 0 M V30 234 N -45.0096 -5.46 0 0 M V30 235 C -45.0096 -3.9199 0 0 M V30 236 P -43.6759 -6.23 0 0 M V30 237 O -42.3422 -5.46 0 0 M V30 238 O -42.7707 -7.4759 0 0 M V30 239 N -44.4459 -7.5637 0 0 M V30 240 C -43.6759 -8.8973 0 0 M V30 241 C -45.9859 -7.5637 0 0 M V30 242 C -46.3432 -1.6099 0 0 M V30 243 C -41.0084 -6.23 0 0 M V30 244 C -39.6748 -5.46 0 0 CFG=1 M V30 245 C -38.3411 -3.1499 0 0 CFG=2 M V30 246 O -39.6748 -3.9199 0 0 M V30 247 C -38.3411 -6.23 0 0 M V30 248 N -37.0074 -5.46 0 0 M V30 249 C -37.0074 -3.9199 0 0 M V30 250 P -35.6737 -6.23 0 0 M V30 251 O -34.34 -5.46 0 0 M V30 252 O -34.7685 -7.4759 0 0 M V30 253 N -36.4438 -7.5637 0 0 M V30 254 C -35.6737 -8.8973 0 0 M V30 255 C -37.9838 -7.5637 0 0 M V30 256 C -38.3411 -1.6099 0 0 M V30 257 C -33.0063 -6.23 0 0 M V30 258 C -31.6727 -5.46 0 0 CFG=1 M V30 259 C -30.339 -3.1499 0 0 CFG=2 M V30 260 O -31.6727 -3.9199 0 0 M V30 261 C -30.339 -6.23 0 0 M V30 262 N -29.0053 -5.46 0 0 M V30 263 C -29.0053 -3.9199 0 0 M V30 264 P -27.6716 -6.23 0 0 M V30 265 O -26.3379 -5.46 0 0 M V30 266 O -26.7664 -7.4759 0 0 M V30 267 N -28.4417 -7.5637 0 0 M V30 268 C -27.6716 -8.8973 0 0 M V30 269 C -29.9817 -7.5637 0 0 M V30 270 C -30.339 -1.6099 0 0 M V30 271 C -25.0043 -6.23 0 0 M V30 272 C -23.6706 -5.46 0 0 CFG=1 M V30 273 C -22.3369 -3.1499 0 0 CFG=2 M V30 274 O -23.6706 -3.9199 0 0 M V30 275 C -22.3369 -6.23 0 0 M V30 276 N -21.0033 -5.46 0 0 M V30 277 C -21.0033 -3.9199 0 0 M V30 278 P -19.6696 -6.23 0 0 M V30 279 O -18.3359 -5.46 0 0 M V30 280 O -18.7644 -7.4759 0 0 M V30 281 N -20.4396 -7.5637 0 0 M V30 282 C -19.6696 -8.8973 0 0 M V30 283 C -21.9796 -7.5637 0 0 M V30 284 C -22.3369 -1.6099 0 0 M V30 285 C -17.0022 -6.23 0 0 M V30 286 C -15.6685 -5.46 0 0 CFG=1 M V30 287 C -14.3347 -3.1499 0 0 CFG=2 M V30 288 O -15.6685 -3.9199 0 0 M V30 289 C -14.3347 -6.23 0 0 M V30 290 N -13.0011 -5.46 0 0 M V30 291 C -13.0011 -3.9199 0 0 M V30 292 P -11.6675 -6.23 0 0 M V30 293 O -10.3338 -5.46 0 0 M V30 294 O -10.7622 -7.4759 0 0 M V30 295 N -12.4375 -7.5637 0 0 M V30 296 C -11.6675 -8.8973 0 0 M V30 297 C -13.9775 -7.5637 0 0 M V30 298 C -14.3347 -1.6099 0 0 M V30 299 C -9 -6.23 0 0 M V30 300 C -7.6663 -5.46 0 0 CFG=1 M V30 301 C -6.3326 -3.1499 0 0 CFG=2 M V30 302 O -7.6663 -3.9199 0 0 M V30 303 C -6.3326 -6.23 0 0 M V30 304 N -4.999 -5.46 0 0 M V30 305 C -4.999 -3.9199 0 0 M V30 306 P -3.6654 -6.23 0 0 M V30 307 O -2.3316 -5.46 0 0 M V30 308 O -2.7601 -7.4759 0 0 M V30 309 N -4.4353 -7.5637 0 0 M V30 310 C -3.6654 -8.8973 0 0 M V30 311 C -5.9753 -7.5637 0 0 M V30 312 C -6.3326 -1.6099 0 0 M V30 313 C 7.0042 -6.23 0 0 M V30 314 C 8.3379 -5.46 0 0 CFG=1 M V30 315 C 9.6716 -3.1499 0 0 CFG=2 M V30 316 O 8.3379 -3.9199 0 0 M V30 317 C 9.6716 -6.23 0 0 M V30 318 N 11.0052 -5.46 0 0 M V30 319 C 11.0052 -3.9199 0 0 M V30 320 P 12.3389 -6.23 0 0 M V30 321 O 13.6726 -5.46 0 0 M V30 322 O 13.2441 -7.4759 0 0 M V30 323 N 11.5689 -7.5637 0 0 M V30 324 C 12.3389 -8.8973 0 0 M V30 325 C 10.0289 -7.5637 0 0 M V30 326 C 9.6716 -1.6099 0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 4 5 M V30 5 1 5 6 M V30 6 1 1 6 M V30 7 1 2 7 M V30 8 2 7 9 M V30 9 1 8 10 M V30 10 1 10 11 M V30 11 1 5 13 M V30 12 1 13 14 M V30 13 1 16 15 CFG=1 M V30 14 1 17 18 M V30 15 1 19 20 M V30 16 1 20 21 M V30 17 1 17 21 M V30 18 1 18 16 M V30 19 1 16 19 M V30 20 1 20 22 M V30 21 1 22 23 M V30 22 1 25 24 CFG=1 M V30 23 1 26 27 M V30 24 1 27 28 M V30 25 1 28 29 M V30 26 1 29 30 M V30 27 1 25 26 M V30 28 1 25 30 M V30 29 2 13 31 M V30 30 1 13 32 M V30 31 1 32 33 M V30 32 1 32 34 M V30 33 2 22 35 M V30 34 1 22 36 M V30 35 1 36 37 M V30 36 1 36 38 M V30 37 1 17 39 CFG=1 M V30 38 1 29 40 CFG=1 M V30 39 1 41 42 M V30 40 1 42 43 M V30 41 1 44 45 M V30 42 1 45 46 M V30 43 1 44 11 M V30 44 1 8 43 M V30 45 1 7 41 M V30 46 1 12 46 M V30 47 1 48 47 CFG=1 M V30 48 1 50 48 M V30 49 1 48 51 M V30 50 1 49 50 M V30 51 1 49 53 M V30 52 1 49 60 CFG=1 M V30 53 1 51 52 M V30 54 1 52 53 M V30 55 1 52 54 M V30 56 1 54 55 M V30 57 2 54 56 M V30 58 1 54 57 M V30 59 1 57 58 M V30 60 1 57 59 M V30 61 1 62 61 CFG=1 M V30 62 1 64 62 M V30 63 1 62 65 M V30 64 1 63 64 M V30 65 1 63 67 M V30 66 1 63 74 CFG=1 M V30 67 1 65 66 M V30 68 1 66 67 M V30 69 1 66 68 M V30 70 1 68 69 M V30 71 2 68 70 M V30 72 1 68 71 M V30 73 1 71 72 M V30 74 1 71 73 M V30 75 1 76 75 CFG=1 M V30 76 1 78 76 M V30 77 1 76 79 M V30 78 1 77 78 M V30 79 1 77 81 M V30 80 1 77 88 CFG=1 M V30 81 1 79 80 M V30 82 1 80 81 M V30 83 1 80 82 M V30 84 1 82 83 M V30 85 2 82 84 M V30 86 1 82 85 M V30 87 1 85 86 M V30 88 1 85 87 M V30 89 1 90 89 CFG=1 M V30 90 1 92 90 M V30 91 1 90 93 M V30 92 1 91 92 M V30 93 1 91 95 M V30 94 1 91 102 CFG=1 M V30 95 1 93 94 M V30 96 1 94 95 M V30 97 1 94 96 M V30 98 1 96 97 M V30 99 2 96 98 M V30 100 1 96 99 M V30 101 1 99 100 M V30 102 1 99 101 M V30 103 1 104 103 CFG=1 M V30 104 1 106 104 M V30 105 1 104 107 M V30 106 1 105 106 M V30 107 1 105 109 M V30 108 1 105 116 CFG=1 M V30 109 1 107 108 M V30 110 1 108 109 M V30 111 1 108 110 M V30 112 1 110 111 M V30 113 2 110 112 M V30 114 1 110 113 M V30 115 1 113 114 M V30 116 1 113 115 M V30 117 1 118 117 CFG=1 M V30 118 1 120 118 M V30 119 1 118 121 M V30 120 1 119 120 M V30 121 1 119 123 M V30 122 1 119 130 CFG=1 M V30 123 1 121 122 M V30 124 1 122 123 M V30 125 1 122 124 M V30 126 1 124 125 M V30 127 2 124 126 M V30 128 1 124 127 M V30 129 1 127 128 M V30 130 1 127 129 M V30 131 1 132 131 CFG=1 M V30 132 1 134 132 M V30 133 1 132 135 M V30 134 1 133 134 M V30 135 1 133 137 M V30 136 1 133 144 CFG=1 M V30 137 1 135 136 M V30 138 1 136 137 M V30 139 1 136 138 M V30 140 1 138 139 M V30 141 2 138 140 M V30 142 1 138 141 M V30 143 1 141 142 M V30 144 1 141 143 M V30 145 1 146 145 CFG=1 M V30 146 1 148 146 M V30 147 1 146 149 M V30 148 1 147 148 M V30 149 1 147 151 M V30 150 1 147 158 CFG=1 M V30 151 1 149 150 M V30 152 1 150 151 M V30 153 1 150 152 M V30 154 1 152 153 M V30 155 2 152 154 M V30 156 1 152 155 M V30 157 1 155 156 M V30 158 1 155 157 M V30 159 1 160 159 CFG=1 M V30 160 1 162 160 M V30 161 1 160 163 M V30 162 1 161 162 M V30 163 1 161 165 M V30 164 1 161 172 CFG=1 M V30 165 1 163 164 M V30 166 1 164 165 M V30 167 1 164 166 M V30 168 1 166 167 M V30 169 2 166 168 M V30 170 1 166 169 M V30 171 1 169 170 M V30 172 1 169 171 M V30 173 1 174 173 CFG=1 M V30 174 1 176 174 M V30 175 1 174 177 M V30 176 1 175 176 M V30 177 1 175 179 M V30 178 1 175 186 CFG=1 M V30 179 1 177 178 M V30 180 1 178 179 M V30 181 1 178 180 M V30 182 1 180 181 M V30 183 2 180 182 M V30 184 1 180 183 M V30 185 1 183 184 M V30 186 1 183 185 M V30 187 1 188 187 CFG=1 M V30 188 1 190 188 M V30 189 1 188 191 M V30 190 1 189 190 M V30 191 1 189 193 M V30 192 1 189 200 CFG=1 M V30 193 1 191 192 M V30 194 1 192 193 M V30 195 1 192 194 M V30 196 1 194 195 M V30 197 2 194 196 M V30 198 1 194 197 M V30 199 1 197 198 M V30 200 1 197 199 M V30 201 1 202 201 CFG=1 M V30 202 1 204 202 M V30 203 1 202 205 M V30 204 1 203 204 M V30 205 1 203 207 M V30 206 1 203 214 CFG=1 M V30 207 1 205 206 M V30 208 1 206 207 M V30 209 1 206 208 M V30 210 1 208 209 M V30 211 2 208 210 M V30 212 1 208 211 M V30 213 1 211 212 M V30 214 1 211 213 M V30 215 1 216 215 CFG=1 M V30 216 1 218 216 M V30 217 1 216 219 M V30 218 1 217 218 M V30 219 1 217 221 M V30 220 1 217 228 CFG=1 M V30 221 1 219 220 M V30 222 1 220 221 M V30 223 1 220 222 M V30 224 1 222 223 M V30 225 2 222 224 M V30 226 1 222 225 M V30 227 1 225 226 M V30 228 1 225 227 M V30 229 1 230 229 CFG=1 M V30 230 1 232 230 M V30 231 1 230 233 M V30 232 1 231 232 M V30 233 1 231 235 M V30 234 1 231 242 CFG=1 M V30 235 1 233 234 M V30 236 1 234 235 M V30 237 1 234 236 M V30 238 1 236 237 M V30 239 2 236 238 M V30 240 1 236 239 M V30 241 1 239 240 M V30 242 1 239 241 M V30 243 1 244 243 CFG=1 M V30 244 1 246 244 M V30 245 1 244 247 M V30 246 1 245 246 M V30 247 1 245 249 M V30 248 1 245 256 CFG=1 M V30 249 1 247 248 M V30 250 1 248 249 M V30 251 1 248 250 M V30 252 1 250 251 M V30 253 2 250 252 M V30 254 1 250 253 M V30 255 1 253 254 M V30 256 1 253 255 M V30 257 1 258 257 CFG=1 M V30 258 1 260 258 M V30 259 1 258 261 M V30 260 1 259 260 M V30 261 1 259 263 M V30 262 1 259 270 CFG=1 M V30 263 1 261 262 M V30 264 1 262 263 M V30 265 1 262 264 M V30 266 1 264 265 M V30 267 2 264 266 M V30 268 1 264 267 M V30 269 1 267 268 M V30 270 1 267 269 M V30 271 1 272 271 CFG=1 M V30 272 1 274 272 M V30 273 1 272 275 M V30 274 1 273 274 M V30 275 1 273 277 M V30 276 1 273 284 CFG=1 M V30 277 1 275 276 M V30 278 1 276 277 M V30 279 1 276 278 M V30 280 1 278 279 M V30 281 2 278 280 M V30 282 1 278 281 M V30 283 1 281 282 M V30 284 1 281 283 M V30 285 1 286 285 CFG=1 M V30 286 1 288 286 M V30 287 1 286 289 M V30 288 1 287 288 M V30 289 1 287 291 M V30 290 1 287 298 CFG=1 M V30 291 1 289 290 M V30 292 1 290 291 M V30 293 1 290 292 M V30 294 1 292 293 M V30 295 2 292 294 M V30 296 1 292 295 M V30 297 1 295 296 M V30 298 1 295 297 M V30 299 1 300 299 CFG=1 M V30 300 1 302 300 M V30 301 1 300 303 M V30 302 1 301 302 M V30 303 1 301 305 M V30 304 1 301 312 CFG=1 M V30 305 1 303 304 M V30 306 1 304 305 M V30 307 1 304 306 M V30 308 1 306 307 M V30 309 2 306 308 M V30 310 1 306 309 M V30 311 1 309 310 M V30 312 1 309 311 M V30 313 1 314 313 CFG=1 M V30 314 1 316 314 M V30 315 1 314 317 M V30 316 1 315 316 M V30 317 1 315 319 M V30 318 1 315 326 CFG=1 M V30 319 1 317 318 M V30 320 1 318 319 M V30 321 1 318 320 M V30 322 1 320 321 M V30 323 2 320 322 M V30 324 1 320 323 M V30 325 1 323 324 M V30 326 1 323 325 M V30 327 1 313 23 M V30 328 1 15 307 M V30 329 1 299 293 M V30 330 1 285 279 M V30 331 1 271 265 M V30 332 1 257 251 M V30 333 1 243 237 M V30 334 1 229 223 M V30 335 1 215 209 M V30 336 1 201 195 M V30 337 1 187 181 M V30 338 1 173 167 M V30 339 1 159 153 M V30 340 1 145 139 M V30 341 1 131 125 M V30 342 1 117 111 M V30 343 1 103 97 M V30 344 1 89 83 M V30 345 1 75 69 M V30 346 1 61 55 M V30 347 1 14 47 M V30 348 1 24 321 M V30 END BOND M V30 BEGIN SGROUP M V30 1 MUL 0 ATOMS=(9 8 10 11 44 45 46 41 42 43) XBONDS=(2 46 45) BRKXYZ=(9 - M V30 -14.8964 -9.8263 0 -14.8964 -5.3603 0 0 0 0) BRKXYZ=(9 -12.1984 - M V30 -5.3603 0 -12.1984 -9.8263 0 0 0 0) PATOMS=(3 8 10 11) MULT=3 M V30 2 MUL 0 ATOMS=(294 15 16 17 18 19 20 21 22 23 35 36 37 38 39 313 314 - M V30 315 316 317 318 319 320 321 322 323 324 325 326 299 300 301 302 303 - M V30 304 305 306 307 308 309 310 311 312 285 286 287 288 289 290 291 292 - M V30 293 294 295 296 297 298 271 272 273 274 275 276 277 278 279 280 281 - M V30 282 283 284 257 258 259 260 261 262 263 264 265 266 267 268 269 270 - M V30 243 244 245 246 247 248 249 250 251 252 253 254 255 256 229 230 231 - M V30 232 233 234 235 236 237 238 239 240 241 242 215 216 217 218 219 220 - M V30 221 222 223 224 225 226 227 228 201 202 203 204 205 206 207 208 209 - M V30 210 211 212 213 214 187 188 189 190 191 192 193 194 195 196 197 198 - M V30 199 200 173 174 175 176 177 178 179 180 181 182 183 184 185 186 159 - M V30 160 161 162 163 164 165 166 167 168 169 170 171 172 145 146 147 148 - M V30 149 150 151 152 153 154 155 156 157 158 131 132 133 134 135 136 137 - M V30 138 139 140 141 142 143 144 117 118 119 120 121 122 123 124 125 126 - M V30 127 128 129 130 103 104 105 106 107 108 109 110 111 112 113 114 115 - M V30 116 89 90 91 92 93 94 95 96 97 98 99 100 101 102 75 76 77 78 79 80 81 - M V30 82 83 84 85 86 87 88 61 62 63 64 65 66 67 68 69 70 71 72 73 74 47 48 - M V30 49 50 51 52 53 54 55 56 57 58 59 60) XBONDS=(2 348 347) BRKXYZ=(9 - M V30 -4.1213 -12.5353 0 -4.1213 -3.0919 0 0 0 0) BRKXYZ=(9 3.7864 -3.0919 0 - M V30 3.7864 -12.5353 0 0 0 0) PATOMS=(14 15 16 17 18 19 20 21 22 23 35 36 - M V30 37 38 39) MULT=21 M V30 END SGROUP M V30 END CTAB M END " Casimersen is an antisense oligonucleotide of the phosphorodiamidate morpholino oligomer (PMO) subclass. Casimersen is designed to bind to exon 45 of dystrophin pre-mRNA resulting in exclusion of this exon during mRNA processing in patients with genetic mutations that are amenable to exon 45 skipping. Exon 45 skipping is intended to allow for production of an internally truncated dystrophin protein in patients with genetic mutations that are amenable to exon 45 skipping. f NA 5748 C10H14N5O8P 363.223 5444 -3.17 -1.52 150829-29-1 196.99 2 fosdenopterin fos- " -INDIGO-07192114522D 24 27 0 0 1 0 0 0 0 0999 V2000 5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9597 -1.1409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1850 -1.1409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.9979 -0.7752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5282 0.1433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 6 0 0 0 6 8 1 6 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 5 11 1 6 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 9 16 1 0 0 0 0 15 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 3 20 1 6 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 1 23 1 0 0 0 0 21 24 1 0 0 0 0 M END " Fosdenopterin provides an exogenous source of cPMP. cPMP is converted to molybdopterin, which is then converted to molybdenum cofactor (MoCo) and restores molybdenum cofactor biosynthesis. In MOCD Type A, mutations in MOCS1 lead to deficient MOCS1A/B-dependent synthesis of cPMP, which subsequently results in deficient molybdenum-dependent enzyme activity (e.g., sulfite oxidase). f 0 6 4 0 0 2 0 NA 13 7 InChI=1S/C10H14N5O8P/c11-9-14-6-3(7(16)15-9)12-4-8(13-6)22-2-1-21-24(19,20)23-5(2)10(4,17)18/h2,4-5,8,12,17-18H,1H2,(H,19,20)(H4,11,13,14,15,16)/t2-,4-,5+,8-/m1/s1 C1[C@@H]2[C@@H](C([C@H]3[C@@H](O2)NC4=C(N3)C(=O)NC(=N4)N)(O)O)OP(=O)(O1)O 25 CZAKJJUNKNPTTO-AJFJRRQVSA-N ONP 5749 C24H30Cl2FN3O3 498.42 5445 4.16 -5.43 380449-51-4 84.66 0 melphalan flufenamide -mustine " -INDIGO-07192114522D 33 34 0 0 1 0 0 0 0 0999 V2000 0.7145 -2.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -2.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -4.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5230 -4.4270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.1414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3020 -5.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5230 -5.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 -6.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7605 -6.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1730 -5.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7605 -5.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 -5.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9980 -5.8559 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -5.1414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 -4.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -4.4270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1895 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 -2.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -2.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6645 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -4.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 -4.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4895 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9020 -2.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7270 -2.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1395 -2.2836 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.9020 -4.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7270 -4.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1395 -5.1414 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 -5.1414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 11 14 1 0 0 0 0 6 15 1 1 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 20 25 4 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 26 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 18 33 1 6 0 0 0 M END " Melphalan flufenamide is a peptide conjugated alkylating drug. Due to its lipophilicity, melphalan flufenamide is passively distributed into cells and thereafter enzymatically hydrolyzed to melphalan. Similar to other nitrogen mustard drugs, crosslinking of DNA is involved in the antitumor activity of melphalan flufenamide. In cellular assays, melphalan flufenamide inhibited proliferation and induced apoptosis of hematopoietic and solid tumor cells. Additionally, melphalan flufenamide showed synergistic cytotoxicity with dexamethasone in melphalan resistant and non-resistant multiple myeloma cell lines. f 12 10 2 0 3 2 14 NA 6 2 InChI=1S/C24H30Cl2FN3O3/c1-2-33-24(32)22(16-18-3-7-19(27)8-4-18)29-23(31)21(28)15-17-5-9-20(10-6-17)30(13-11-25)14-12-26/h3-10,21-22H,2,11-16,28H2,1H3,(H,29,31)/t21-,22-/m0/s1 CCOC(=O)[C@H](CC1=CC=C(C=C1)F)NC(=O)[C@H](CC2=CC=C(C=C2)N(CCCl)CCCl)N 14 YQZNKYXGZSVEHI-VXKWHMMOSA-N OFM 5750 C23H25ClN2O4S 460.97 5446 4.81 -4.87 854107-55-4 82.36 0 ponesimod -imod " -INDIGO-07192114522D 31 33 0 0 1 0 0 0 0 0999 V2000 -4.7177 -8.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2026 -7.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8670 -6.6260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3519 -5.9586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0164 -5.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4289 -4.4905 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8768 -3.8774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0484 -3.0704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1232 -4.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4087 -3.8004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6942 -4.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9798 -3.8004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2653 -4.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2653 -5.0379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9798 -5.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6942 -5.0379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5508 -5.4504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5508 -6.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1637 -6.6879 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8781 -6.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8781 -5.4504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1637 -7.5129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5508 -3.8004 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.2094 -5.0334 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.2494 -4.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7343 -5.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5548 -4.9854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8903 -4.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4054 -3.5643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5849 -3.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1000 -2.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 3 1 4 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 11 16 4 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 1 1 0 0 0 13 23 1 0 0 0 0 9 24 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 25 30 4 0 0 0 0 30 31 1 0 0 0 0 M END " Ponesimod is a sphingosine 1-phosphate (S1P) receptor 1 modulator that binds with high affinity to S1P receptor 1. Ponesimod blocks the capacity of lymphocytes to egress from lymph nodes, reducing the number of lymphocytes in peripheral blood. The mechanism by which ponesimod exerts therapeutic effects in multiple sclerosis is unknown, but may involve reduction of lymphocyte migration into the central nervous system f 12 7 4 0 1 2 8 NA 6 2 InChI=1S/C23H25ClN2O4S/c1-3-10-25-23-26(19-7-5-4-6-15(19)2)22(29)21(31-23)12-16-8-9-20(18(24)11-16)30-14-17(28)13-27/h4-9,11-12,17,27-28H,3,10,13-14H2,1-2H3/b21-12-,25-23?/t17-/m1/s1 CCCN=C1N(C(=O)/C(=C/C2=CC(=C(C=C2)OC[C@@H](CO)O)Cl)/S1)C3=CC=CC=C3C 20 LPAUOXUZGSBGDU-ULCCENQXSA-N ONP 5751 C152H222N38O50 3381.664 5447 -4.74 1544300-84-6 1448.19 3 dasiglucagon -glutide " -INDIGO-07192114522D 240246 0 0 1 0 0 0 0 0999 V2000 28.3576 -23.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6603 -23.1651 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 27.6935 -22.3407 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 26.9962 -21.8998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0294 -21.0755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2657 -22.2832 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.5684 -21.8423 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.6016 -21.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9043 -20.5771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1738 -20.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4765 -20.5195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5097 -19.6952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2402 -19.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9375 -19.7527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8379 -22.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8047 -23.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.1406 -21.7848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.4101 -22.1682 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.3769 -22.9925 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.6464 -23.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0742 -23.4335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7128 -21.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7460 -20.9029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.9823 -22.1107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.2850 -21.6698 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.3182 -20.8454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0487 -20.4620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5545 -22.0532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5213 -22.8775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8573 -21.6123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.1268 -21.9957 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.0936 -22.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3631 -23.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3299 -24.0277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6658 -22.7625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4295 -21.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4627 -20.7304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6990 -21.9382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.0017 -21.4972 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.0349 -20.6729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3376 -20.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6071 -20.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9098 -20.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9430 -19.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6735 -18.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3708 -19.4077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2457 -18.9092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2712 -21.8806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2380 -22.7050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5739 -21.4397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.8434 -21.8231 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.8102 -22.6475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0797 -23.0309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1461 -21.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1793 -20.5579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4156 -21.7656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7183 -21.3247 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.7515 -20.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0543 -20.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0875 -19.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3902 -18.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4234 -17.9699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9878 -21.7081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9546 -22.5324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2906 -21.2672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5601 -21.6506 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5269 -22.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7964 -22.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7632 -23.6827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0327 -24.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3354 -23.6252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3686 -22.8008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0991 -22.4174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6049 -24.0086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8628 -21.2097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8960 -20.3853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1323 -21.5931 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4350 -21.1522 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4682 -20.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7709 -19.8869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0404 -20.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8041 -19.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7045 -21.5356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6713 -22.3599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0072 -21.0947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2767 -21.4781 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2435 -22.3024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9408 -22.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7571 -22.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9076 -23.5676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5794 -21.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6126 -20.2128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8489 -21.4206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1516 -20.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7107 -21.6769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5926 -20.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4543 -20.5387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4875 -19.7144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7238 -20.9221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0266 -20.4812 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0598 -19.6569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2961 -20.8646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2629 -21.6889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5988 -20.4237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1317 -20.8071 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1649 -21.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8954 -22.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9286 -22.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6591 -23.2226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6923 -24.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4228 -24.4303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9950 -24.4878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8290 -20.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7958 -19.5418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5595 -20.7496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2568 -20.3087 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2236 -19.4843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9873 -20.6921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0205 -21.5164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6846 -20.2512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4151 -20.6346 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4483 -21.4589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1788 -21.8423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2120 -22.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5147 -23.1076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9425 -23.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1124 -20.1936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0792 -19.3693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8429 -20.5771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5401 -20.1361 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5069 -19.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2042 -18.8709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1710 -18.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4405 -17.6631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8683 -17.6056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2706 -20.5195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3038 -21.3439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9679 -20.0786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6984 -20.4620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.7316 -21.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4621 -21.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4953 -22.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2258 -22.8775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9231 -22.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8899 -21.6123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1594 -21.2288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3957 -20.0211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3625 -19.1968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1262 -20.4045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.8235 -19.9636 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.7903 -19.1393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4876 -18.6983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0598 -18.7559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5540 -20.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5872 -21.1713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.2513 -19.9061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.9818 -20.2895 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.0150 -21.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3177 -21.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3509 -22.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6536 -22.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6868 -23.6443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.6791 -19.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6459 -19.0242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.4096 -20.2320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.1068 -19.7911 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -15.8373 -20.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8705 -20.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2232 -21.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5095 -22.2839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -16.3338 -22.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.9101 -22.8411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.7095 -22.6372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.9326 -21.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.3564 -21.2526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5570 -21.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0736 -18.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7709 -18.5258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.3432 -18.5833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.3099 -17.7590 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -15.0072 -17.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9740 -16.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6713 -16.0528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2435 -16.1103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5795 -17.3756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8822 -17.8165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.5462 -16.5512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.8158 -16.1678 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.1185 -16.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3880 -16.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6907 -16.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7239 -17.4906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9602 -16.2829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.7825 -15.3435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4798 -14.9026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.0521 -14.9601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.0189 -14.1358 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.7161 -13.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6829 -12.8705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2884 -13.7524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5911 -14.1933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2552 -12.9280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.5247 -12.5446 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.4915 -11.7203 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.7610 -11.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1887 -11.2794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8274 -12.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0969 -12.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8606 -13.8099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.4240 -21.9573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.1213 -22.3982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0880 -23.2226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.8517 -22.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5490 -22.4558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2795 -22.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3127 -21.2480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.9768 -22.5133 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 31.9436 -23.3376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2131 -23.7210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1799 -24.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8772 -24.9863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4494 -24.9288 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.7073 -22.1299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.4046 -22.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3714 -23.3951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.1351 -22.1874 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 34.1683 -21.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4710 -20.9221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.8324 -22.6283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.5629 -22.2449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5961 -21.4206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.2602 -22.6858 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 36.9907 -22.3024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.6880 -22.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.4545 -22.4384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.9814 -23.0732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.5405 -23.7705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.7411 -23.5666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.2270 -23.5101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9298 -23.5485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 7 6 1 6 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 9 14 4 0 0 0 0 7 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 18 17 1 1 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 6 0 0 0 18 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 25 24 1 6 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 31 30 1 1 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 31 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 39 38 1 6 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 4 0 0 0 0 42 43 4 0 0 0 0 43 44 4 0 0 0 0 44 45 4 0 0 0 0 45 46 4 0 0 0 0 41 46 4 0 0 0 0 44 47 1 0 0 0 0 39 48 1 0 0 0 0 48 49 2 0 0 0 0 48 50 1 0 0 0 0 51 50 1 1 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 51 54 1 0 0 0 0 54 55 2 0 0 0 0 54 56 1 0 0 0 0 57 56 1 6 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 57 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 66 65 1 1 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 4 0 0 0 0 69 70 4 0 0 0 0 70 71 4 0 0 0 0 71 72 4 0 0 0 0 72 73 4 0 0 0 0 68 73 4 0 0 0 0 71 74 1 0 0 0 0 66 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 78 77 1 6 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 80 82 1 0 0 0 0 78 83 1 0 0 0 0 83 84 2 0 0 0 0 83 85 1 0 0 0 0 86 85 1 1 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 86 91 1 0 0 0 0 91 92 2 0 0 0 0 91 93 1 0 0 0 0 93 94 1 0 0 0 0 94 95 1 0 0 0 0 94 96 1 0 0 0 0 94 97 1 0 0 0 0 97 98 2 0 0 0 0 97 99 1 0 0 0 0 99100 1 0 0 0 0 100101 1 6 0 0 0 100102 1 0 0 0 0 102103 2 0 0 0 0 102104 1 0 0 0 0 105104 1 1 0 0 0 105106 1 0 0 0 0 106107 1 0 0 0 0 107108 1 0 0 0 0 108109 1 0 0 0 0 109110 1 0 0 0 0 110111 2 0 0 0 0 110112 1 0 0 0 0 105113 1 0 0 0 0 113114 2 0 0 0 0 113115 1 0 0 0 0 115116 1 0 0 0 0 116117 1 6 0 0 0 116118 1 0 0 0 0 118119 2 0 0 0 0 118120 1 0 0 0 0 121120 1 1 0 0 0 121122 1 0 0 0 0 122123 1 0 0 0 0 123124 1 0 0 0 0 124125 2 0 0 0 0 124126 1 0 0 0 0 121127 1 0 0 0 0 127128 2 0 0 0 0 127129 1 0 0 0 0 130129 1 6 0 0 0 130131 1 0 0 0 0 131132 1 0 0 0 0 132133 1 0 0 0 0 133134 2 0 0 0 0 133135 1 0 0 0 0 130136 1 0 0 0 0 136137 2 0 0 0 0 136138 1 0 0 0 0 139138 1 1 0 0 0 139140 1 0 0 0 0 140141 1 0 0 0 0 141142 4 0 0 0 0 142143 4 0 0 0 0 143144 4 0 0 0 0 144145 4 0 0 0 0 145146 4 0 0 0 0 141146 4 0 0 0 0 139147 1 0 0 0 0 147148 2 0 0 0 0 147149 1 0 0 0 0 150149 1 6 0 0 0 150151 1 0 0 0 0 151152 1 0 0 0 0 151153 1 0 0 0 0 150154 1 0 0 0 0 154155 2 0 0 0 0 154156 1 0 0 0 0 157156 1 1 0 0 0 157158 1 0 0 0 0 158159 1 0 0 0 0 159160 1 0 0 0 0 160161 1 0 0 0 0 161162 1 0 0 0 0 157163 1 0 0 0 0 163164 2 0 0 0 0 163165 1 0 0 0 0 166165 1 1 0 0 0 166167 1 0 0 0 0 167168 1 0 0 0 0 168169 4 0 0 0 0 169170 4 0 0 0 0 170171 4 0 0 0 0 171172 4 0 0 0 0 172173 4 0 0 0 0 173174 4 0 0 0 0 174175 4 0 0 0 0 175176 4 0 0 0 0 171176 4 0 0 0 0 168176 4 0 0 0 0 166177 1 0 0 0 0 177178 2 0 0 0 0 177179 1 0 0 0 0 180179 1 1 0 0 0 180181 1 0 0 0 0 181182 1 0 0 0 0 182183 1 0 0 0 0 182184 1 0 0 0 0 180185 1 0 0 0 0 185186 2 0 0 0 0 185187 1 0 0 0 0 188187 1 6 0 0 0 188189 1 0 0 0 0 189190 1 0 0 0 0 190191 1 0 0 0 0 191192 2 0 0 0 0 191193 1 0 0 0 0 188194 1 0 0 0 0 194195 2 0 0 0 0 194196 1 0 0 0 0 197196 1 1 0 0 0 197198 1 0 0 0 0 198199 1 0 0 0 0 197200 1 0 0 0 0 200201 2 0 0 0 0 200202 1 0 0 0 0 203202 1 1 0 0 0 203204 1 0 0 0 0 204205 1 0 0 0 0 204206 1 6 0 0 0 203207 1 0 0 0 0 207208 2 0 0 0 0 207209 1 0 0 0 0 3210 1 1 0 0 0 210211 1 0 0 0 0 211212 2 0 0 0 0 211213 1 0 0 0 0 213214 1 0 0 0 0 214215 1 0 0 0 0 215216 2 0 0 0 0 215217 1 0 0 0 0 217218 1 0 0 0 0 218219 1 0 0 0 0 219220 1 0 0 0 0 220221 2 0 0 0 0 220222 1 0 0 0 0 217223 1 1 0 0 0 223224 1 0 0 0 0 224225 2 0 0 0 0 224226 1 0 0 0 0 226227 1 0 0 0 0 227228 1 0 0 0 0 226229 1 6 0 0 0 229230 1 0 0 0 0 230231 2 0 0 0 0 230232 1 0 0 0 0 232233 1 0 0 0 0 233234 1 0 0 0 0 234235 4 0 0 0 0 235236 4 0 0 0 0 236237 4 0 0 0 0 237238 4 0 0 0 0 234238 4 0 0 0 0 232239 1 6 0 0 0 2240 1 1 0 0 0 M STY 2 1 DAT 2 DAT M SLB 2 1 1 2 2 M SAL 1 1 236 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DA ALL 1 1 M SED 1 IMPL_H1 M SAL 2 1 170 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DA ALL 1 1 M SED 2 IMPL_H1 M END " Dasiglucagon is a glucagon receptor agonist, which increases blood glucose concentration by activating hepatic glucagon receptors, thereby stimulating glycogen breakdown and release of glucose from the liver. Hepatic stores of glycogen are necessary for dasiglucagon to produce an antihypoglycemic effect. f 35 81 36 0 0 36 109 NA 88 52 InChI=1S/C152H222N38O50/c1-73(2)55-99(133(222)171-98(47-51-116(206)207)132(221)183-111(71-194)144(233)189-122(80(11)197)149(238)239)174-137(226)105(61-85-65-161-91-32-21-20-31-89(85)91)178-129(218)93(34-23-25-53-154)172-146(235)119(75(5)6)187-139(228)103(57-81-27-16-14-17-28-81)176-131(220)97(46-50-115(204)205)170-130(219)96(45-49-114(202)203)167-123(212)76(7)164-127(216)94(35-26-54-160-151(157)158)166-124(213)77(8)165-150(240)152(12,13)190-145(234)107(64-118(210)211)180-134(223)100(56-74(3)4)173-135(224)101(59-83-36-40-87(198)41-37-83)175-128(217)92(33-22-24-52-153)168-142(231)109(69-192)184-136(225)102(60-84-38-42-88(199)43-39-84)177-138(227)106(63-117(208)209)179-143(232)110(70-193)185-148(237)121(79(10)196)188-140(229)104(58-82-29-18-15-19-30-82)181-147(236)120(78(9)195)186-113(201)67-162-126(215)95(44-48-112(156)200)169-141(230)108(68-191)182-125(214)90(155)62-86-66-159-72-163-86/h14-21,27-32,36-43,65-66,72-80,90,92-111,119-122,161,191-199H,22-26,33-35,44-64,67-71,153-155H2,1-13H3,(H2,156,200)(H,159,163)(H,162,215)(H,164,216)(H,165,240)(H,166,213)(H,167,212)(H,168,231)(H,169,230)(H,170,219)(H,171,222)(H,172,235)(H,173,224)(H,174,226)(H,175,217)(H,176,220)(H,177,227)(H,178,218)(H,179,232)(H,180,223)(H,181,236)(H,182,214)(H,183,221)(H,184,225)(H,185,237)(H,186,201)(H,187,228)(H,188,229)(H,189,233)(H,190,234)(H,202,203)(H,204,205)(H,206,207)(H,208,209)(H,210,211)(H,238,239)(H4,157,158,160)/t76-,77-,78+,79+,80+,90-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,119-,120-,121-,122-/m0/s1 C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC5=CNC6=CC=CC=C65)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC7=CNC=N7)N)O 75 RZRMFQMNPDPAIX-AJTOSFMRSA-N 5753 C25H29N3O8 499.52 5448 -4.02 -4.96 1996626-30-2 149.18 1 serdexmethylphenidate " -INDIGO-07192114522D 36 38 0 0 1 0 0 0 0 0999 V2000 -2.8579 -13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -13.6125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -13.2000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -12.3750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5350 -11.8763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -9.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -7.0125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 3 1 1 0 0 0 6 5 1 6 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 16 21 4 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 25 24 1 1 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 5 31 1 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 31 36 4 0 0 0 0 M CHG 2 16 1 30 -1 M END " Serdexmethylphenidate is a prodrug of dexmethylphenidate (d-MPH). The mode of therapeutic action in ADHD is not known. Serdexmethylphenidate is not deemed to have pharmacological activity until converted to d-MPH. Dexmethylphenidate HCl is a central nervous system (CNS) stimulant that blocks the reuptake of norepinephrine and dopamine into the presynaptic neuron and increase the release of these monoamines into the extraneuronal space. f 11 10 4 0 0 4 11 NA 11 2 InChI=1S/C25H29N3O8/c1-35-24(33)21(17-8-3-2-4-9-17)20-11-5-6-13-28(20)25(34)36-16-27-12-7-10-18(14-27)22(30)26-19(15-29)23(31)32/h2-4,7-10,12,14,19-21,29H,5-6,11,13,15-16H2,1H3,(H-,26,30,31,32)/t19-,20+,21+/m0/s1 COC(=O)[C@@H]([C@H]1CCCCN1C(=O)OC[N+]2=CC=CC(=C2)C(=O)N[C@@H](CO)C(=O)[O-])C3=CC=CC=C3 22 UBZPNQRBUOBBLN-PWRODBHTSA-N ONP 5755 C18H24O4 304.386 5450 2.62 -2.34 15183-37-6 80.92 0 estetrol estr- " -INDIGO-07192114522D 22 25 0 0 1 0 0 0 0 0999 V2000 4.3228 -0.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9629 -0.1684 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4311 -0.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6190 -0.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3387 0.1221 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8705 0.7528 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6826 0.6076 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3340 1.1139 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0168 0.6509 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7875 -0.1416 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2939 -0.7929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7927 0.9312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3072 1.9385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5902 1.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7781 1.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2463 1.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5266 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9948 -0.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1827 -0.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0976 0.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4342 1.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9098 0.7029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 6 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 2 1 6 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 6 0 0 0 9 12 1 1 0 0 0 8 13 1 1 0 0 0 6 14 1 1 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 4 0 0 0 0 5 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 16 21 4 0 0 0 0 20 22 1 0 0 0 0 M END " Estetrol is a synthetic analogue of a native estrogen present during pregnancy, that is selective for nuclear estrogen receptors ERalpha and ERbeta. It is used in combination with drospirenone, a spironolactone analogue with anti-mineralocorticoid and antiandrogenic activity, (nextstellis) as oral contraceptive. f 6 12 0 0 0 0 0 NA 4 4 InChI=1S/C18H24O4/c1-18-7-6-12-11-5-3-10(19)8-9(11)2-4-13(12)14(18)15(20)16(21)17(18)22/h3,5,8,12-17,19-22H,2,4,6-7H2,1H3/t12-,13-,14-,15-,16-,17+,18+/m1/s1 C[C@]12CC[C@H]3[C@H]([C@@H]1[C@H]([C@H]([C@@H]2O)O)O)CCC4=C3C=CC(=C4)O 20 AJIPIJNNOJSSQC-NYLIRDPKSA-N ONP 6020 C18H23NO3 301.386 5611 2.03 -4.05 97825-25-7 72.72 0 ractopamine -opamine " -INDIGO-07272214422D 22 23 0 0 0 0 0 0 0 0999 V2000 2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 8 10 4 0 0 0 0 10 11 4 0 0 0 0 5 11 4 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 1 0 0 0 0 19 21 4 0 0 0 0 21 22 4 0 0 0 0 16 22 4 0 0 0 0 M END " Veterinary growth stimulant f 12 6 0 0 0 0 7 NA 4 4 InChI=1S/C18H23NO3/c1-13(2-3-14-4-8-16(20)9-5-14)19-12-18(22)15-6-10-17(21)11-7-15/h4-11,13,18-22H,2-3,12H2,1H3 CC(CCC1=CC=C(O)C=C1)NCC(O)C2=CC=C(O)C=C2 12 YJQZYXCXBBCEAQ-UHFFFAOYSA-N 5764 C18H23FN4O8 441.403 5458 -0.23 -3.36 1207181-29-0 195.02 2 piflufolastat F-18 -stat " -INDIGO-06222212112D 31 31 0 0 1 0 0 0 0 0999 V2000 3.5724 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -8.6625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1447 -9.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -9.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -8.6625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0026 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -9.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -10.3125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -10.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 1 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 11 10 1 6 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 1 0 0 0 0 22 24 4 0 0 0 0 24 25 4 0 0 0 0 19 25 4 0 0 0 0 11 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 6 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 M ISO 1 23 18 M END " Piflufolastat F 18 binds to cells that express PSMA (prostate-specific membrane antigen), including malignant prostate cancer cells, which usually overexpress PSMA. Fluorine-18 (F 18) is a β+ emitting radionuclide that enables positron emission tomography. f 5 8 5 0 1 5 13 NA 12 6 InChI=1S/C18H23FN4O8/c19-13-6-4-10(9-21-13)15(26)20-8-2-1-3-11(16(27)28)22-18(31)23-12(17(29)30)5-7-14(24)25/h4,6,9,11-12H,1-3,5,7-8H2,(H,20,26)(H,24,25)(H,27,28)(H,29,30)(H2,22,23,31)/t11-,12-/m0/s1/i19-1 OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)C1=CC=C([18F])N=C1)C(O)=O)C(O)=O 11 OLWVRJUNLXQDSP-MVBOSPHXSA-N ONP 5765 C26H31Cl2N7O3 560.48 5459 5.44 -4.27 872511-34-7 95.09 1 infigratinib -tinib " -INDIGO-07192114522D 38 41 0 0 0 0 0 0 0 0999 V2000 -7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -8.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -9.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -8.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -11.1375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -12.3750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -14.0250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -14.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -11.5500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 9 14 4 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 16 21 4 0 0 0 0 18 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 27 32 4 0 0 0 0 32 33 1 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 29 36 1 0 0 0 0 36 37 1 0 0 0 0 28 38 1 0 0 0 0 M END " Infigratinib is a small molecule kinase inhibitor of FGFR with IC50 values of 1.1, 1, 2, and 61 nM for FGFR1, FGFR2, FGFR3, and FGFR4, respectively. The major human metabolites of infigratinib, BHS697 and CQM157, have similar in vitro binding affinities for FGFR1, FGFR2, and FGFR3 compared to infigratinib. Infigratinib inhibited FGFR signaling and decreased cell proliferation in cancer cell lines with activating FGFR amplifications, mutations, or fusions. Constitutive FGFR signaling can support the proliferation and survival of malignant cells. Infigratinib had anti-tumor activity in mouse and rat xenograft models of human tumors with activating FGFR2 or FGFR3 alterations, including two patient-derived xenograft models of cholangiocarcinoma that expressed FGFR2-TTC28 or FGFR2-TRA2B fusions. Infigratinib demonstrated brain-to-plasma concentration ratios (based on AUC0-inf) of 0.682 in rats after a single oral dose. f 16 9 1 0 2 1 8 NA 10 2 InChI=1S/C26H31Cl2N7O3/c1-5-34-10-12-35(13-11-34)18-8-6-17(7-9-18)31-21-15-22(30-16-29-21)33(2)26(36)32-25-23(27)19(37-3)14-20(38-4)24(25)28/h6-9,14-16H,5,10-13H2,1-4H3,(H,32,36)(H,29,30,31) CCN1CCN(CC1)C2=CC=C(C=C2)NC3=CC(=NC=N3)N(C)C(=O)NC4=C(C(=CC(=C4Cl)OC)OC)Cl 25 QADPYRIHXKWUSV-UHFFFAOYSA-N ONP 5766 C21H26N2O4 370.449 5460 0.48 -2.77 852626-89-2 103.86 0 samidorphan -orph- " -INDIGO-07192114522D 27 31 0 0 0 0 0 0 0 0999 V2000 1.2408 3.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0174 2.8985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3879 2.3652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1093 1.5887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6425 0.9592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0575 0.3324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5168 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2503 -0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6119 -1.4601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8402 -1.1686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2018 -1.6911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7068 -0.3544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3452 0.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1169 -0.1234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4282 1.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1618 0.8334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4135 0.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0360 -0.6858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4825 -1.3795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3065 -1.3397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6840 -0.6061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2375 0.0876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7530 -2.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5771 -1.9936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3755 -2.7670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1050 -2.1131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9415 -0.1509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 8 14 1 0 0 0 0 14 15 1 0 0 0 0 5 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 4 0 0 0 0 8 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 17 22 4 0 0 0 0 20 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 19 26 1 0 0 0 0 14 27 1 0 0 0 0 M END " Samidorphan was first approved in combination with olanzapine by the FDA on May 28, 2021, under the name LYBALVI. The mechanism of action of samidorphan could be mediated through opioid receptor antagonism. f 6 13 2 0 0 2 3 NA 6 3 InChI=1S/C21H26N2O4/c22-19(26)15-4-3-13-9-16-21(27)6-5-14(24)10-20(21,17(13)18(15)25)7-8-23(16)11-12-1-2-12/h3-4,12,16,25,27H,1-2,5-11H2,(H2,22,26) C1CC1CN2CCC34CC(=O)CCC3(C2CC5=C4C(=C(C=C5)C(=O)N)O)O 25 RYIDHLJADOKWFM-UHFFFAOYSA-N ONP 5919 C15H19N3O2 273.336 5511 2.32 -3.08 1642288-47-8 61.44 0 mavacamten " -INDIGO-06222212112D 20 21 0 0 1 0 0 0 0 0999 V2000 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 1 0 0 0 10 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 12 17 4 0 0 0 0 8 18 2 0 0 0 0 18 19 1 0 0 0 0 4 19 1 0 0 0 0 19 20 2 0 0 0 0 M END " Mavacamten is an allosteric and reversible inhibitor selective for cardiac myosin. Mavacamten modulates the number of myosin heads that can enter “on actin” (power-generating) states, thus reducing the probability of force-producing (systolic) and residual (diastolic) cross-bridge formation. Excess myosin actin cross-bridge formation and dysregulation of the super-relaxed state are mechanistic hallmarks of HCM. Mavacamten shifts the overall myosin population towards an energy-sparing, recruitable, super-relaxed state. In HCM patients, myosin inhibition with mavacamten reduces dynamic LVOT obstruction and improves cardiac filling pressures. f 6 5 4 0 0 2 4 NA 5 2 InChI=1S/C15H19N3O2/c1-10(2)18-14(19)9-13(17-15(18)20)16-11(3)12-7-5-4-6-8-12/h4-11,16H,1-3H3,(H,17,20)/t11-/m0/s1 CC(C)N1C(=O)NC(N[C@@H](C)C2=CC=CC=C2)=CC1=O 15 RLCLASQCAPXVLM-NSHDSACASA-N ONP 5924 C225H348N48O68 4813.527 5516 2023788-19-2 1789.63 3 tirzepatide -tide " -INDIGO-06222212112D 342351 0 0 1 0 0 0 0 0999 V2000 4.8416 -80.9513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0789 -80.6368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4252 -81.1401 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5341 -81.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2968 -82.2724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9506 -81.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7132 -82.0836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8222 -82.9014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5849 -83.2159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1685 -83.4047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4058 -83.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6625 -80.8255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0087 -81.3288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5535 -80.0078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7908 -79.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0281 -79.3787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4763 -80.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1054 -78.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9231 -78.8216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6021 -78.2768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9166 -77.5141 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4134 -76.8604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5956 -76.9693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0924 -76.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7254 -76.4246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4069 -75.5529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7344 -77.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2377 -78.0589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0490 -76.6425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8667 -76.5335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1813 -75.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6780 -75.1171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9990 -75.6619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3136 -74.8992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8103 -74.2454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1248 -73.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9925 -74.3544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1313 -74.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6346 -75.4439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4459 -74.0275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2636 -73.9186 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7669 -74.5723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5846 -74.4633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8992 -73.7007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7170 -73.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2202 -74.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9057 -75.0081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0879 -75.1171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5782 -73.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0749 -72.5021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3959 -73.0469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7105 -72.2842 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2072 -71.6305 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5217 -70.8678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3894 -71.7395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5282 -72.1753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0315 -72.8290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8428 -71.4126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6605 -71.3036 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1638 -71.9574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9816 -71.8484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9751 -70.5409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4718 -69.8872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7928 -70.4320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1074 -69.6693 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6041 -69.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9186 -68.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4154 -67.5991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7364 -68.1439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9251 -69.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4284 -70.2141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2397 -68.7976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0574 -68.6887 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5607 -69.3424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3785 -69.2335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6930 -68.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5108 -68.3618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0140 -69.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8318 -68.9066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6995 -69.7782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8817 -69.8872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3720 -67.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8687 -67.2723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1897 -67.8170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.5043 -67.0544 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.0010 -66.4006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3156 -65.6379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3220 -66.9454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8253 -67.5991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6366 -66.1827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.4543 -66.0738 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.9576 -66.7275 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.6431 -67.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7754 -66.6185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2786 -67.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7689 -65.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2656 -64.6573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5866 -65.2021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.9012 -64.4394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6639 -64.7539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1385 -64.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2157 -63.6767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7125 -63.0230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0335 -63.5678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.3480 -62.8051 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.8448 -62.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1593 -61.3887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6560 -60.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9771 -61.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1658 -62.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6690 -63.3499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4803 -61.9334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.2981 -61.8245 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.8013 -62.4782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6191 -62.3693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9336 -61.6066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.1223 -63.0230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.6126 -61.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1094 -60.4080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4304 -60.9528 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.7449 -60.1901 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.2417 -59.5364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4239 -59.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9206 -58.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1029 -59.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5996 -58.4468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5627 -60.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0659 -60.7349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8772 -59.3185 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6950 -59.2095 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 26.1982 -59.8633 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.8837 -60.6260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0160 -59.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5193 -60.4080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0095 -58.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5063 -57.7931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.8273 -58.3379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1418 -57.5752 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 26.6386 -56.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9596 -57.4662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4628 -58.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.2741 -56.7036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.0919 -56.5946 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.5951 -57.2483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2806 -58.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7839 -58.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6016 -58.5558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.4693 -59.4274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.4064 -55.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2242 -55.7229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.9032 -55.1782 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.2177 -54.4155 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 28.7145 -53.7617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8967 -53.8707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3934 -53.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5757 -53.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0724 -52.6722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2546 -52.7811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9401 -53.5438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.7514 -52.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9336 -52.2364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4304 -51.5826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6126 -51.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1094 -51.0379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2916 -51.1468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7883 -50.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9706 -50.6020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.4673 -49.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7819 -49.1856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6496 -50.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1463 -49.4035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3285 -49.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8253 -48.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0075 -48.9677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5043 -48.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6865 -48.4229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1833 -47.7692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3655 -47.8781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0510 -48.6408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8622 -47.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0445 -47.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5412 -46.6796 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7234 -46.7886 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2202 -46.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5347 -45.3721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4024 -46.2438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8992 -45.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0814 -45.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5782 -45.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7604 -45.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2571 -44.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4394 -44.6095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9361 -43.9557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1183 -44.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6151 -43.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7973 -43.5199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2941 -42.8662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4763 -42.9751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9731 -42.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1553 -42.4303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3480 -41.7766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1657 -41.8856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6690 -41.2318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4867 -41.3408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8013 -42.1035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9900 -40.6870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8557 -45.9169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3525 -45.2632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6735 -45.8080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.0355 -54.3065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5387 -54.9603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3500 -53.5438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.1678 -53.4349 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 31.6710 -54.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4823 -52.6722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9791 -52.0185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.3001 -52.5632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.6146 -51.8005 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 32.1114 -51.1468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4259 -50.3841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9226 -49.7304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2372 -48.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0550 -48.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5582 -49.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2437 -50.2752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4324 -51.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9356 -52.3453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.7469 -50.9289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.5647 -50.8199 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.0679 -51.4737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8857 -51.3647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7534 -52.2364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8792 -50.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3760 -49.4035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.6970 -49.9483 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.0115 -49.1856 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.5083 -48.5319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8228 -47.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3196 -47.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5018 -47.2244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.6341 -46.3528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.8293 -49.0766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.8522 -49.9013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.1438 -48.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.9616 -48.2050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 38.4648 -48.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.1503 -49.6214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.3484 -49.8153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.2850 -50.6378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.0476 -50.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5825 -50.3242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.3939 -50.4733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.6705 -51.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.1357 -51.8787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.3242 -51.7296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.2761 -47.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.7729 -46.7886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.0939 -47.3334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39.4084 -46.5707 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 38.9052 -45.9169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.2197 -45.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.7165 -44.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.0375 -45.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.2262 -46.4617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7294 -47.1154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.5407 -45.6990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41.3585 -45.5901 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 41.8617 -46.2438 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 41.5472 -47.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.6795 -46.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.1828 -46.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.6730 -44.8274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.1698 -44.1736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42.4908 -44.7184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 42.8053 -43.9557 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 42.3021 -43.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.6231 -43.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.1263 -44.5005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.9376 -43.0841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 44.7554 -42.9751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.0699 -42.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.5667 -41.5587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 45.8877 -42.1035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 46.2022 -41.3408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.0200 -41.2318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.5233 -41.8856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47.3345 -40.4691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 48.1364 -40.2753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.1999 -39.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.4372 -39.1382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.9024 -39.7664 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 46.0798 -39.7029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.6136 -40.3836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 45.7235 -38.9589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 44.9009 -38.8954 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 44.4347 -39.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.6122 -39.5126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44.5446 -38.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.0108 -37.4707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.7221 -38.0879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 43.3657 -37.3438 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 43.8320 -36.6632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.4756 -35.9191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42.5432 -37.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.0769 -37.9610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42.1868 -36.5363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41.3643 -36.4728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.0080 -35.7287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.4742 -35.0481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.1854 -35.6653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39.8291 -34.9212 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 40.2953 -34.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.0065 -34.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5403 -35.5384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.6502 -34.1137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.8388 -33.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.7298 -33.1468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.4739 -32.7905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.0427 -33.3880 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.8605 -33.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.3637 -33.9328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.1750 -32.5164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39.7429 -31.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.2777 -31.1855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.0404 -31.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.9769 -32.3226 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 41.6051 -32.8574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.4560 -33.6688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42.3823 -32.5808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 42.6154 -31.7894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.4401 -31.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.7167 -32.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.0630 -33.0470 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 43.0858 -33.8717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.3831 -34.3038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.8115 -34.2642 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 44.5142 -33.8321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 45.2399 -34.2246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.9426 -33.7924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44.4914 -33.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.1350 -32.2633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 45.1941 -32.5752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 1 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 8 10 4 0 0 0 0 10 11 4 0 0 0 0 5 11 4 0 0 0 0 3 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 21 20 1 1 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 21 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 34 33 1 1 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 6 0 0 0 34 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 41 40 1 6 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 4 0 0 0 0 44 45 4 0 0 0 0 45 46 4 0 0 0 0 46 47 4 0 0 0 0 47 48 4 0 0 0 0 43 48 4 0 0 0 0 41 49 1 0 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 52 51 1 1 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 1 6 0 0 0 52 56 1 0 0 0 0 56 57 2 0 0 0 0 56 58 1 0 0 0 0 59 58 1 6 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 59 62 1 0 0 0 0 62 63 2 0 0 0 0 62 64 1 0 0 0 0 65 64 1 1 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 67 69 2 0 0 0 0 65 70 1 0 0 0 0 70 71 2 0 0 0 0 70 72 1 0 0 0 0 73 72 1 6 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 4 0 0 0 0 76 77 4 0 0 0 0 77 78 4 0 0 0 0 78 79 1 0 0 0 0 78 80 4 0 0 0 0 80 81 4 0 0 0 0 75 81 4 0 0 0 0 73 82 1 0 0 0 0 82 83 2 0 0 0 0 82 84 1 0 0 0 0 85 84 1 1 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 85 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 91 90 1 6 0 0 0 91 92 1 0 0 0 0 92 93 1 6 0 0 0 92 94 1 0 0 0 0 94 95 1 0 0 0 0 91 96 1 0 0 0 0 96 97 2 0 0 0 0 96 98 1 0 0 0 0 98 99 1 0 0 0 0 99100 1 0 0 0 0 99101 1 0 0 0 0 99102 1 0 0 0 0 102103 2 0 0 0 0 102104 1 0 0 0 0 105104 1 1 0 0 0 105106 1 0 0 0 0 106107 1 0 0 0 0 107108 1 0 0 0 0 107109 1 0 0 0 0 105110 1 0 0 0 0 110111 2 0 0 0 0 110112 1 0 0 0 0 113112 1 6 0 0 0 113114 1 0 0 0 0 114115 1 0 0 0 0 115116 1 0 0 0 0 115117 2 0 0 0 0 113118 1 0 0 0 0 118119 2 0 0 0 0 118120 1 0 0 0 0 121120 1 1 0 0 0 121122 1 0 0 0 0 122123 1 0 0 0 0 123124 1 0 0 0 0 124125 1 0 0 0 0 125126 1 0 0 0 0 121127 1 0 0 0 0 127128 2 0 0 0 0 127129 1 0 0 0 0 130129 1 6 0 0 0 130131 1 0 0 0 0 131132 1 6 0 0 0 131133 1 0 0 0 0 133134 1 0 0 0 0 130135 1 0 0 0 0 135136 2 0 0 0 0 135137 1 0 0 0 0 137138 1 0 0 0 0 138139 1 1 0 0 0 138140 1 0 0 0 0 140141 2 0 0 0 0 140142 1 0 0 0 0 143142 1 6 0 0 0 143144 1 0 0 0 0 144145 1 0 0 0 0 145146 1 0 0 0 0 146147 1 0 0 0 0 146148 2 0 0 0 0 143149 1 0 0 0 0 149150 2 0 0 0 0 149151 1 0 0 0 0 152151 1 1 0 0 0 152153 1 0 0 0 0 153154 1 0 0 0 0 154155 1 0 0 0 0 155156 1 0 0 0 0 156157 1 0 0 0 0 157158 1 0 0 0 0 158159 2 0 0 0 0 158160 1 0 0 0 0 160161 1 0 0 0 0 161162 1 0 0 0 0 162163 1 0 0 0 0 163164 1 0 0 0 0 164165 1 0 0 0 0 165166 1 0 0 0 0 166167 1 0 0 0 0 167168 1 0 0 0 0 168169 2 0 0 0 0 168170 1 0 0 0 0 170171 1 0 0 0 0 171172 1 0 0 0 0 172173 1 0 0 0 0 173174 1 0 0 0 0 174175 1 0 0 0 0 175176 1 0 0 0 0 176177 1 0 0 0 0 177178 1 0 0 0 0 178179 2 0 0 0 0 178180 1 0 0 0 0 180181 1 0 0 0 0 181182 1 0 0 0 0 182183 1 6 0 0 0 183184 1 0 0 0 0 184185 2 0 0 0 0 184186 1 0 0 0 0 186187 1 0 0 0 0 187188 1 0 0 0 0 188189 1 0 0 0 0 189190 1 0 0 0 0 190191 1 0 0 0 0 191192 1 0 0 0 0 192193 1 0 0 0 0 193194 1 0 0 0 0 194195 1 0 0 0 0 195196 1 0 0 0 0 196197 1 0 0 0 0 197198 1 0 0 0 0 198199 1 0 0 0 0 199200 1 0 0 0 0 200201 1 0 0 0 0 201202 1 0 0 0 0 202203 1 0 0 0 0 203204 1 0 0 0 0 204205 1 0 0 0 0 204206 2 0 0 0 0 182207 1 0 0 0 0 207208 1 0 0 0 0 207209 2 0 0 0 0 152210 1 0 0 0 0 210211 2 0 0 0 0 210212 1 0 0 0 0 212213 1 0 0 0 0 213214 1 6 0 0 0 213215 1 0 0 0 0 215216 2 0 0 0 0 215217 1 0 0 0 0 218217 1 1 0 0 0 218219 1 0 0 0 0 219220 1 0 0 0 0 220221 4 0 0 0 0 221222 4 0 0 0 0 222223 4 0 0 0 0 223224 4 0 0 0 0 224225 4 0 0 0 0 220225 4 0 0 0 0 218226 1 0 0 0 0 226227 2 0 0 0 0 226228 1 0 0 0 0 229228 1 6 0 0 0 229230 1 0 0 0 0 230231 1 0 0 0 0 230232 1 0 0 0 0 229233 1 0 0 0 0 233234 2 0 0 0 0 233235 1 0 0 0 0 236235 1 1 0 0 0 236237 1 0 0 0 0 237238 1 0 0 0 0 238239 1 0 0 0 0 239240 1 0 0 0 0 239241 2 0 0 0 0 236242 1 0 0 0 0 242243 2 0 0 0 0 242244 1 0 0 0 0 245244 1 6 0 0 0 245246 1 0 0 0 0 246247 1 0 0 0 0 247248 4 0 0 0 0 248249 4 0 0 0 0 249250 4 0 0 0 0 250251 4 0 0 0 0 247251 4 0 0 0 0 251252 4 0 0 0 0 252253 4 0 0 0 0 253254 4 0 0 0 0 254255 4 0 0 0 0 250255 4 0 0 0 0 245256 1 0 0 0 0 256257 2 0 0 0 0 256258 1 0 0 0 0 259258 1 1 0 0 0 259260 1 0 0 0 0 260261 1 0 0 0 0 261262 1 0 0 0 0 261263 1 0 0 0 0 259264 1 0 0 0 0 264265 2 0 0 0 0 264266 1 0 0 0 0 267266 1 6 0 0 0 267268 1 0 0 0 0 268269 1 6 0 0 0 268270 1 0 0 0 0 270271 1 0 0 0 0 267272 1 0 0 0 0 272273 2 0 0 0 0 272274 1 0 0 0 0 274275 1 0 0 0 0 275276 1 1 0 0 0 275277 1 0 0 0 0 277278 2 0 0 0 0 277279 1 0 0 0 0 279280 1 0 0 0 0 280281 1 0 0 0 0 281282 2 0 0 0 0 281283 1 0 0 0 0 283284 1 0 0 0 0 284285 1 0 0 0 0 285286 2 0 0 0 0 285287 1 0 0 0 0 287288 1 0 0 0 0 288289 1 0 0 0 0 289290 1 0 0 0 0 290291 1 0 0 0 0 287291 1 0 0 0 0 291292 1 6 0 0 0 292293 2 0 0 0 0 292294 1 0 0 0 0 295294 1 1 0 0 0 295296 1 0 0 0 0 296297 1 0 0 0 0 295298 1 0 0 0 0 298299 2 0 0 0 0 298300 1 0 0 0 0 301300 1 6 0 0 0 301302 1 0 0 0 0 302303 1 0 0 0 0 301304 1 0 0 0 0 304305 2 0 0 0 0 304306 1 0 0 0 0 306307 1 0 0 0 0 307308 1 0 0 0 0 308309 2 0 0 0 0 308310 1 0 0 0 0 310311 1 0 0 0 0 311312 1 6 0 0 0 311313 1 0 0 0 0 313314 2 0 0 0 0 313315 1 0 0 0 0 315316 1 0 0 0 0 316317 1 0 0 0 0 317318 1 0 0 0 0 318319 1 0 0 0 0 315319 1 0 0 0 0 319320 1 1 0 0 0 320321 2 0 0 0 0 320322 1 0 0 0 0 322323 1 0 0 0 0 323324 1 0 0 0 0 324325 1 0 0 0 0 325326 1 0 0 0 0 322326 1 0 0 0 0 326327 1 1 0 0 0 327328 2 0 0 0 0 327329 1 0 0 0 0 329330 1 0 0 0 0 330331 1 0 0 0 0 331332 1 0 0 0 0 332333 1 0 0 0 0 329333 1 0 0 0 0 333334 1 1 0 0 0 334335 2 0 0 0 0 334336 1 0 0 0 0 337336 1 6 0 0 0 337338 1 0 0 0 0 338339 1 0 0 0 0 337340 1 0 0 0 0 340341 1 0 0 0 0 340342 2 0 0 0 0 M STY 1 1 DAT M SLB 1 1 1 M SAL 1 1 249 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DA ALL 1 1 M SED 1 IMPL_H1 M END " Tirzepatide is a GIP receptor and GLP-1 receptor agonist. It is a 39-amino-acid modified peptide with a C20 fatty diacid moiety that enables albumin binding and prolongs the half-life. Tirzepatide selectively binds to and activates both the GIP and GLP-1 receptors, the targets for native GIP and GLP-1. Tirzepatide enhances first- and second-phase insulin secretion, and reduces glucagon levels, both in a glucosedependent manner. f 32 143 50 0 0 50 163 NA 116 58 InChI=1S/C225H348N48O68/c1-23-126(10)183(264-198(311)146(64-50-52-88-226)246-202(315)157(109-180(297)298)252-199(312)152(103-124(6)7)261-223(337)225(21,22)269-217(330)185(128(12)25-3)266-209(322)163(120-278)257-200(313)153(107-138-74-78-141(282)79-75-138)250-203(316)158(110-181(299)300)253-207(320)162(119-277)259-216(329)187(134(18)280)267-206(319)155(106-136-60-44-41-45-61-136)254-215(328)186(133(17)279)262-174(289)114-237-193(306)147(83-87-179(295)296)260-222(336)224(19,20)268-192(305)143(227)104-137-72-76-140(281)77-73-137)214(327)242-131(15)190(303)244-148(80-84-168(228)283)196(309)245-145(65-51-53-89-231-175(290)121-340-100-99-339-97-91-233-176(291)122-341-101-98-338-96-90-232-170(285)86-82-150(221(334)335)243-171(286)70-46-38-36-34-32-30-28-26-27-29-31-33-35-37-39-47-71-178(293)294)195(308)240-130(14)191(304)248-154(105-135-58-42-40-43-59-135)205(318)263-182(125(8)9)212(325)247-149(81-85-169(229)284)197(310)251-156(108-139-111-234-144-63-49-48-62-142(139)144)201(314)249-151(102-123(4)5)204(317)265-184(127(11)24-2)213(326)241-129(13)189(302)236-112-172(287)235-115-177(292)270-92-54-66-164(270)210(323)258-161(118-276)208(321)256-160(117-275)194(307)238-113-173(288)239-132(16)218(331)272-94-56-68-166(272)220(333)273-95-57-69-167(273)219(332)271-93-55-67-165(271)211(324)255-159(116-274)188(230)301/h40-45,48-49,58-63,72-79,111,123-134,143,145-167,182-187,234,274-282H,23-39,46-47,50-57,64-71,80-110,112-122,226-227H2,1-22H3,(H2,228,283)(H2,229,284)(H2,230,301)(H,231,290)(H,232,285)(H,233,291)(H,235,287)(H,236,302)(H,237,306)(H,238,307)(H,239,288)(H,240,308)(H,241,326)(H,242,327)(H,243,286)(H,244,303)(H,245,309)(H,246,315)(H,247,325)(H,248,304)(H,249,314)(H,250,316)(H,251,310)(H,252,312)(H,253,320)(H,254,328)(H,255,324)(H,256,321)(H,257,313)(H,258,323)(H,259,329)(H,260,336)(H,261,337)(H,262,289)(H,263,318)(H,264,311)(H,265,317)(H,266,322)(H,267,319)(H,268,305)(H,269,330)(H,293,294)(H,295,296)(H,297,298)(H,299,300)(H,334,335)/t126-,127-,128-,129-,130-,131-,132-,133+,134+,143-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,182-,183-,184-,185-,186-,187-/m0/s1 [H]N[C@@H](CC1=CC=C(O)C=C1)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(O)=O)C(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O 104 BTSOGEDATSQOAF-MCNPHUAVSA-N 5930 C7H5NS2 167.24 5522 2.96 -2.94 149-30-4 12.89 0 2-mercaptobenzothiazole " -INDIGO-07272214422D 10 11 0 0 0 0 0 0 0 0999 V2000 -0.1712 -0.6979 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 9 10 4 0 0 0 0 2 10 4 0 0 0 0 M END " f 7 0 0 0 0 0 0 NA 1 0 InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) SC1=NC2=CC=CC=C2S1 10 YXIWHUQXZSMYRE-UHFFFAOYSA-N 6021 C16H13F4NO2 327.279 5612 4.66 -4.9 220991-32-2 49.33 0 robenacoxib -coxib " -INDIGO-07272214422D 23 24 0 0 0 0 0 0 0 0999 V2000 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 5 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 13 15 4 0 0 0 0 15 16 1 0 0 0 0 15 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 1 0 0 0 0 18 20 4 0 0 0 0 12 20 4 0 0 0 0 20 21 1 0 0 0 0 10 22 4 0 0 0 0 22 23 4 0 0 0 0 3 23 4 0 0 0 0 M END " f 12 3 1 0 4 1 5 NA 3 2 InChI=1S/C16H13F4NO2/c1-2-8-3-4-12(9(5-8)6-13(22)23)21-16-14(19)10(17)7-11(18)15(16)20/h3-5,7,21H,2,6H2,1H3,(H,22,23) CCC1=CC(CC(O)=O)=C(NC2=C(F)C(F)=CC(F)=C2F)C=C1 13 ZEXGDYFACFXQPF-UHFFFAOYSA-N 5931 C4H7Cl2O4P 220.97 5523 1.79 -1.35 62-73-7 44.76 0 dichlorvos -vos " -INDIGO-07272214422D 11 10 0 0 0 0 0 0 0 0999 V2000 3.3000 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 0.7145 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 1.5395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -0.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3480 -0.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.7145 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.7145 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 M END " f 0 2 2 0 2 0 4 NA 4 0 InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3 COP(=O)(OC)OC=C(Cl)Cl 2 OEBRKCOSUFCWJD-UHFFFAOYSA-N 5932 C17H9Cl3N4O2 407.64 5524 4.98 -5.18 101831-37-2 85.56 0 diclazuril " -INDIGO-07272214422D 26 28 0 0 0 0 0 0 0 0999 V2000 2.1434 -2.8875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -7.0125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -7.8375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -7.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -8.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -7.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 3 0 0 0 0 8 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 12 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 11 17 4 0 0 0 0 17 18 1 0 0 0 0 15 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 19 25 1 0 0 0 0 25 26 2 0 0 0 0 M END " f 12 1 3 1 3 3 3 NA 6 1 InChI=1S/C17H9Cl3N4O2/c18-10-3-1-9(2-4-10)12(7-21)16-13(19)5-11(6-14(16)20)24-17(26)23-15(25)8-22-24/h1-6,8,12H,(H,23,25,26) ClC1=CC=C(C=C1)C(C#N)C2=C(Cl)C=C(C=C2Cl)N3N=CC(=O)NC3=O 22 ZSZFUDFOPOMEET-UHFFFAOYSA-N 5933 C21H19F2N3O3 399.398 5525 0.84 -3.5 98106-17-3 64.09 0 difloxacin -oxacin " -INDIGO-07272214422D 29 32 0 0 0 0 0 0 0 0999 V2000 -3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 13 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 10 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 1 0 0 0 0 23 25 4 0 0 0 0 25 26 4 0 0 0 0 20 26 4 0 0 0 0 17 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 M END " f 12 5 4 0 2 2 3 NA 6 1 InChI=1S/C21H19F2N3O3/c1-24-6-8-25(9-7-24)19-11-18-15(10-17(19)23)20(27)16(21(28)29)12-26(18)14-4-2-13(22)3-5-14/h2-5,10-12H,6-9H2,1H3,(H,28,29) CN1CCN(CC1)C2=CC3=C(C=C2F)C(=O)C(=CN3C4=CC=C(F)C=C4)C(O)=O 26 NOCJXYPHIIZEHN-UHFFFAOYSA-N 5934 C26H35NO4 425.569 5526 2.66 -3.61 14357-78-9 62.16 0 diprenorphine -orphine " -INDIGO-07272214422D 31 37 0 0 1 0 0 0 0 0999 V2000 5.8219 1.5455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2032 0.9998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3665 0.1911 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6625 -0.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7598 -1.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4880 -1.7264 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3029 -1.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2262 -0.2392 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9098 0.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5934 0.6845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4480 0.9062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3717 -0.4610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9323 -2.2991 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0076 -2.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2167 -1.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4758 -1.2597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2467 -0.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7470 0.2326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6201 1.0478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4336 -0.2619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7889 -1.0642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6064 -1.4580 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3875 -2.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5754 -3.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3762 -3.0281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1452 -3.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2712 -4.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7880 -4.7851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9727 -4.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7600 -0.5171 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1801 0.0983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 1 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 5 1 1 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 1 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 6 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 1 0 0 0 0 18 20 4 0 0 0 0 20 21 4 0 0 0 0 15 21 4 0 0 0 0 22 21 1 1 0 0 0 6 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 13 25 1 6 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 27 29 1 0 0 0 0 22 30 1 0 0 0 0 3 30 1 0 0 0 0 30 31 1 1 0 0 0 20 31 1 0 0 0 0 M END " A narcotic antagonist similar in action to NALOXONE. It is used to remobilize animals after ETORPHINE neuroleptanalgesia and is considered specific antagonist to etorphine f 6 20 0 0 0 0 4 NA 5 2 InChI=1S/C26H35NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-7,15,18-19,22,28-29H,4-5,8-14H2,1-3H3/t18-,19-,22-,24-,25+,26-/m1/s1 CO[C@]12CC[C@@]3(C[C@@H]1C(C)(C)O)[C@H]4CC5=CC=C(O)C6=C5[C@@]3(CCN4CC7CC7)[C@H]2O6 28 OIJXLIIMXHRJJH-KNLIIKEYSA-N 5935 C40H33F3N4O3 674.724 5527 7.99 -6.87 481658-94-0 83.44 2 dirlotapide -tapide " -INDIGO-07272214422D 50 55 0 0 1 0 0 0 0 0999 V2000 -4.3409 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 0.7310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3409 1.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1659 1.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5784 0.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4034 0.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8159 1.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4034 2.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5784 2.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1034 0.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 1.4455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 0.0165 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8659 0.0165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 -1.4124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -1.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 -2.7604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -2.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -3.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -2.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 -3.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 -3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 -3.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 -4.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 -5.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 -4.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9279 -5.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6424 -5.6479 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5154 -5.9499 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3404 -4.5210 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1034 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1034 -2.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 -2.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3409 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 1 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 26 31 4 0 0 0 0 27 32 1 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 36 37 4 0 0 0 0 32 37 4 0 0 0 0 35 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 22 42 4 0 0 0 0 18 42 4 0 0 0 0 19 43 4 0 0 0 0 16 43 4 0 0 0 0 43 44 1 0 0 0 0 12 45 1 0 0 0 0 45 46 4 0 0 0 0 46 47 4 0 0 0 0 47 48 4 0 0 0 0 48 49 4 0 0 0 0 49 50 4 0 0 0 0 45 50 4 0 0 0 0 M END " f 32 5 3 0 3 3 10 NA 7 2 InChI=1S/C40H33F3N4O3/c1-46(25-26-11-5-3-6-12-26)39(50)36(28-13-7-4-8-14-28)45-38(49)35-24-29-23-31(21-22-34(29)47(35)2)44-37(48)33-16-10-9-15-32(33)27-17-19-30(20-18-27)40(41,42)43/h3-24,36H,25H2,1-2H3,(H,44,48)(H,45,49)/t36-/m0/s1 CN(CC1=CC=CC=C1)C(=O)[C@@H](NC(=O)C2=CC3=C(C=CC(NC(=O)C4=C(C=CC=C4)C5=CC=C(C=C5)C(F)(F)F)=C3)N2C)C6=CC=CC=C6 37 TUOSYWCFRFNJBS-BHVANESWSA-N 6022 C15H13Cl2N5 334.2 5613 3.54 -4.59 25875-51-8 72.63 0 robenidine -nidine " -INDIGO-07272214422D 22 23 0 0 0 0 0 0 0 0999 V2000 4.2868 -4.1250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -7.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -8.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -8.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -9.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -10.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -12.7875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 1 0 0 0 0 19 21 4 0 0 0 0 21 22 4 0 0 0 0 16 22 4 0 0 0 0 M END " An anticoccidial agent mainly for poultry f 12 0 3 0 2 3 4 NA 5 3 InChI=1S/C15H13Cl2N5/c16-13-5-1-11(2-6-13)9-19-21-15(18)22-20-10-12-3-7-14(17)8-4-12/h1-10H,(H3,18,21,22)/b19-9+,20-10+ ClC1=CC=C(C=C1)\C=N\NC(=N)N\N=C\C2=CC=C(Cl)C=C2 15 MOOFYEJFXBSZGE-LQGKIZFRSA-N 4987 5196 9002-61-3 chorionic gonadotrophin 2 A gonadotropic glycoprotein hormone produced primarily by the PLACENTA. Similar to the pituitary LUTEINIZING HORMONE in structure and function, chorionic gonadotropin is involved in maintaining the CORPUS LUTEUM during pregnancy. CG consists of two noncovalently linked subunits, alpha and beta. Within a species, the alpha subunit is virtually identical to the alpha subunits of the three pituitary glycoprotein hormones (TSH, LH, and FSH), but the beta subunit is unique and confers its biological specificity (CHORIONIC GONADOTROPIN, BETA SUBUNIT, HUMAN). f NA 1 5010 5219 131094-16-1 trafermin -fermin used for treatment of stroke and coronary heart disease; RN amino acid sequence in first source f NA 6012 C70H109N4O35P 1597.609 5603 1.91 -4.33 11015-37-5 601.88 3 bambermycin -mycin " -INDIGO-07272214422D 110115 0 0 1 0 0 0 0 0999 V2000 0.1067 5.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 6.0027 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5356 5.5902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2501 6.0027 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9646 5.5902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9646 4.7652 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2501 4.3527 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5356 4.7652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2501 3.5277 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5356 3.1152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 2.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 1.8777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2501 1.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9646 3.1152 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9646 2.2902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6791 1.8777 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6791 1.0527 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9646 0.6402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9646 -0.1848 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.1396 -0.1848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7896 -0.1848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9646 -1.0098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2501 -1.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2501 -2.2473 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9646 -2.6598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 -2.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 -2.2473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 -3.4848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 -3.8973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 -4.7223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 -5.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 -5.9598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 -6.3723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -6.3723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -7.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 -7.6098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 -8.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 -8.8473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4492 -8.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6242 -9.5618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 -9.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 -10.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 -10.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1801 -10.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 -11.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1801 -11.7348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1801 -12.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 -12.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8946 -12.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8946 -13.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6091 -14.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6091 -15.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3235 -15.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8946 -15.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3935 0.6402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1080 1.0527 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8225 0.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5369 1.0527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8225 -0.1848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1080 1.8777 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9205 1.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3902 2.6529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3935 2.2902 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3935 3.1152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1080 3.5277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8225 3.1152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5929 4.1951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6791 3.5277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6791 4.3527 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3935 4.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1080 4.3527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8225 4.7652 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8225 5.5902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5369 6.0027 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5369 6.8277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2514 7.2402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2514 5.5902 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9659 6.0027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2514 4.7652 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9659 4.3527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5369 4.3527 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5369 3.5277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2501 6.8277 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9646 7.2402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9646 8.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2501 8.4777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6791 8.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 7.2402 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5356 8.0652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 6.8277 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1067 7.2402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 6.8277 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6078 6.0027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 5.5902 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0367 6.0027 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7512 5.5902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 6.8277 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7512 7.2402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 7.2402 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3222 8.0652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 4.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 4.3527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 4.3527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 3.5277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7041 3.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4888 3.2977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4492 2.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6242 2.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3693 3.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 3.2977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 6 0 0 0 6 5 1 6 0 0 0 6 7 1 0 0 0 0 7 8 1 1 0 0 0 7 9 1 0 0 0 0 9 10 1 6 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 9 14 1 0 0 0 0 14 15 1 1 0 0 0 16 15 1 6 0 0 0 16 17 1 0 0 0 0 17 18 1 6 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 1 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 17 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 1 0 0 0 57 58 2 0 0 0 0 57 59 1 0 0 0 0 56 60 1 0 0 0 0 60 61 1 1 0 0 0 60 62 1 6 0 0 0 60 63 1 0 0 0 0 16 63 1 0 0 0 0 63 64 1 1 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 65 67 1 0 0 0 0 14 68 1 0 0 0 0 68 69 1 0 0 0 0 6 69 1 0 0 0 0 69 70 1 1 0 0 0 70 71 1 0 0 0 0 72 71 1 6 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 6 0 0 0 75 76 1 0 0 0 0 74 77 1 0 0 0 0 77 78 1 1 0 0 0 77 79 1 0 0 0 0 79 80 1 6 0 0 0 79 81 1 0 0 0 0 72 81 1 0 0 0 0 81 82 1 1 0 0 0 4 83 1 0 0 0 0 83 84 1 1 0 0 0 84 85 1 0 0 0 0 85 86 2 0 0 0 0 85 87 1 0 0 0 0 83 88 1 0 0 0 0 88 89 1 6 0 0 0 88 90 1 0 0 0 0 2 90 1 0 0 0 0 90 91 1 1 0 0 0 92 91 1 6 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 94 95 1 0 0 0 0 95 96 1 6 0 0 0 95 97 1 0 0 0 0 97 98 1 6 0 0 0 97 99 1 0 0 0 0 92 99 1 0 0 0 0 99100 1 1 0 0 0 94101 1 6 0 0 0 101102 2 0 0 0 0 101103 1 0 0 0 0 103104 1 0 0 0 0 104105 2 0 0 0 0 105106 1 0 0 0 0 105107 1 0 0 0 0 107108 1 0 0 0 0 108109 1 0 0 0 0 104109 1 0 0 0 0 109110 2 0 0 0 0 M END " Antibiotic complex obtained from Streptomyces bambergiensis containing mainly Moenomycins and C. They are used as feed additives and growth promoters for poultry, swine, and cattle f 0 51 19 0 0 7 39 NA 39 18 InChI=1S/C70H109N4O35P/c1-31(2)16-14-18-33(4)20-21-34(5)24-26-69(9,10)25-13-12-17-32(3)19-15-27-97-62(92)40(80)29-99-110(95,96)109-67-57(58(108-68(71)93)70(11,94)59(107-67)61(90)91)106-64-45(73-37(8)77)48(83)55(42(102-64)30-98-65-52(87)49(84)46(81)41(28-75)101-65)104-63-44(72-36(7)76)47(82)54(35(6)100-63)103-66-53(88)50(85)51(86)56(105-66)60(89)74-43-38(78)22-23-39(43)79/h13,16,19-20,25,35,40-42,44-59,63-67,75,78,80-88,94H,5,12,14-15,17-18,21-24,26-30H2,1-4,6-11H3,(H2,71,93)(H,72,76)(H,73,77)(H,74,89)(H,90,91)(H,95,96)/b25-13+,32-19+,33-20+/t35-,40-,41-,42-,44-,45-,46-,47-,48-,49+,50+,51-,52-,53-,54-,55-,56+,57-,58-,59-,63+,64+,65-,66-,67-,70+/m1/s1 C[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@H]3[C@@H](OP(=O)(O)OC[C@@H](O)C(=O)OCC\C=C(/C)\CC\C=C\C(C)(C)CCC(=C)C\C=C(/C)\CCC=C(C)C)O[C@H](C(=O)O)[C@@](C)(O)[C@@H]3OC(=O)N)O[C@@H]2CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O[C@@H]5O[C@@H]([C@H](O)[C@H](O)[C@H]5O)C(=O)NC6=C(O)CCC6=O 49 FUIOWSNNCWZETH-NAMXWVJMSA-N 6013 C18H14F3N3O6S 457.38 5604 3.66 -4.82 69004-04-02 113.09 0 ponazuril " -INDIGO-07272214422D 31 33 0 0 0 0 0 0 0 0999 V2000 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7309 -2.9980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5559 -4.4270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4454 -2.5855 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2704 -4.0145 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 16 21 4 0 0 0 0 19 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 14 29 4 0 0 0 0 29 30 1 0 0 0 0 29 31 4 0 0 0 0 11 31 4 0 0 0 0 M END " A major metabolite of toltrazuril f 12 3 3 0 3 3 5 NA 9 1 InChI=1S/C18H14F3N3O6S/c1-10-9-11(24-16(26)22-15(25)23(2)17(24)27)3-8-14(10)30-12-4-6-13(7-5-12)31(28,29)18(19,20)21/h3-9H,1-2H3,(H,22,25,26) CN1C(=O)NC(=O)N(C1=O)C2=CC=C(OC3=CC=C(C=C3)S(=O)(=O)C(F)(F)F)C(C)=C2 23 VBUNOIXRZNJNAD-UHFFFAOYSA-N 6015 C21H21FN4O3 396.422 5606 -0.42 -3.83 195532-12-8 96.67 0 pradofloxacin -oxacin " -INDIGO-07272214422D 31 35 0 0 1 0 0 0 0 0999 V2000 -3.1471 -2.6420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7346 -1.9275 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1826 -1.3144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5152 -2.4705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3221 -2.6420 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8372 -3.3094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7346 -3.3565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5596 -3.3565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9721 -2.6420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5596 -1.9275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8414 -3.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0164 -3.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 6 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 4 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 3 0 0 0 0 13 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 12 19 4 0 0 0 0 19 20 1 0 0 0 0 17 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 16 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 26 28 1 0 0 0 0 23 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 M END " Veterinary fluoroquinolone; f 6 10 4 1 1 2 3 NA 7 2 InChI=1S/C21H21FN4O3/c22-16-6-13-18(26(12-3-4-12)9-15(20(13)27)21(28)29)14(7-23)19(16)25-8-11-2-1-5-24-17(11)10-25/h6,9,11-12,17,24H,1-5,8,10H2,(H,28,29)/t11-,17+/m0/s1 [H][C@]12CN(C[C@@]1([H])NCCC2)C3=C(C#N)C4=C(C=C3F)C(=O)C(=CN4C5CC5)C(O)=O 28 LZLXHGFNOWILIY-APPDUMDISA-N 6019 C21H35N8O6P 526.535 5610 3.02 -3.2 859209-74-8 184.61 2 rabacfosadine -fos- " -INDIGO-07272214422D 36 38 0 0 1 0 0 0 0 0999 V2000 -4.4258 -6.9307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6188 -6.7592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3639 -5.9746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5569 -5.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0049 -6.4162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3020 -5.0184 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8540 -4.4054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4950 -4.8469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2400 -4.0623 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.4554 -4.3172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9851 -3.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1781 -3.1062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0768 -2.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.9521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7648 2.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1773 1.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0247 -3.8074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1962 -3.0004 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5831 -2.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9808 -2.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1523 -1.9385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5939 -3.2975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4224 -4.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0355 -4.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 6 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 21 23 1 0 0 0 0 19 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 1 0 0 0 0 25 27 4 0 0 0 0 27 28 4 0 0 0 0 15 28 4 0 0 0 0 18 28 4 0 0 0 0 9 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 6 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 M END " Has potent antineoplastic activity in dogs with spontaneous non-Hodgkins lymphoma; f 5 14 2 0 0 2 17 NA 14 4 InChI=1S/C21H35N8O6P/c1-5-34-19(30)13(3)27-36(32,28-14(4)20(31)35-6-2)12-33-10-9-29-11-23-16-17(24-15-7-8-15)25-21(22)26-18(16)29/h11,13-15H,5-10,12H2,1-4H3,(H2,27,28,32)(H3,22,24,25,26)/t13-,14-/m0/s1 CCOC(=O)[C@H](C)NP(=O)(COCCN1C=NC2=C(NC3CC3)N=C(N)N=C12)N[C@@H](C)C(=O)OCC 16 ANSPEDQTHURSFQ-KBPBESRZSA-N 6014 5605 9002-68-0 porcine pituitary-derived follicle stimulating hormone " Mrv2114 07262222250D 0 0 0 0 0 999 V3000 M V30 BEGIN CTAB M V30 COUNTS 0 0 0 0 0 M V30 BEGIN ATOM M V30 END ATOM M V30 END CTAB M END " f NA 6023 C9H9BrFN3 258.094 5614 1.42 -3.48 65896-16-4 36.42 0 romifidine " -INDIGO-07272214422D 14 15 0 0 0 0 0 0 0 0999 V2000 0.7145 -1.2375 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8109 -1.7224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5559 -2.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7309 -2.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4760 -1.7224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 6 8 4 0 0 0 0 2 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 M END " f 6 2 1 0 2 1 1 NA 3 2 InChI=1S/C9H9BrFN3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14) FC1=CC=CC(Br)=C1NC2=NCCN2 12 KDPNLRQZHDJRFU-UHFFFAOYSA-N 6031 C14H12N4O2S 300.34 5622 1.69 -3.6 59-40-5 97.97 0 sulfaquinoxaline sulfa- " -INDIGO-07272214422D 21 23 0 0 0 0 0 0 0 0999 V2000 -3.5724 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 -1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 14 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 12 21 4 0 0 0 0 M END " An antiprotozoal agent used to combat coccidial infections of swine, cattle, fowl, and other veterinary animals. Also used in controlling outbreaks of fowl typhoid and fowl cholera and in treatment of infectious enteritis f 14 0 0 0 0 0 2 NA 6 2 InChI=1S/C14H12N4O2S/c15-10-5-7-11(8-6-10)21(19,20)18-14-9-16-12-3-1-2-4-13(12)17-14/h1-9H,15H2,(H,17,18) NC1=CC=C(C=C1)S(=O)(=O)NC2=NC3=CC=CC=C3N=C2 19 NHZLNPMOSADWGC-UHFFFAOYSA-N 6024 C42H70O11 751.011 5615 6.37 -5.4 53003-10-4 161.21 3 salinomycin -mycin " -INDIGO-07272214422D 57 61 0 0 1 0 0 0 0 0999 V2000 -5.0578 -2.3253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4703 -1.6109 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8828 -0.8964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4703 -0.1819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6453 -0.1819 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2328 0.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2328 -0.8964 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8203 -1.6109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6453 -1.6109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4078 -0.8964 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9953 -1.6109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9953 -0.1819 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4078 0.5325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1703 -0.1819 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7578 -0.8964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7578 0.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1703 1.2470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9328 0.5325 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5203 -0.1819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9328 -0.8964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5203 1.2470 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1078 0.5325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9328 1.9615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5203 2.6760 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3453 2.6760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7578 3.3904 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2427 2.7230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0273 2.9779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0273 3.8029 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8478 3.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2427 4.0579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1989 4.6099 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4142 4.3550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9835 4.8648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1550 5.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5419 6.2238 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1920 6.7318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1546 6.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5918 7.6519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7573 5.9689 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1442 6.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5858 5.1619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3453 4.1049 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7578 4.8194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5203 4.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1078 3.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3047 2.6760 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7172 3.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7172 1.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3047 1.2470 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7172 0.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8828 -2.3253 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7078 -2.3253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1203 -3.0398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4703 -3.0398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8828 -3.7543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6453 -3.0398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 6 0 0 0 5 7 1 0 0 0 0 7 8 1 1 0 0 0 7 9 1 0 0 0 0 2 9 1 0 0 0 0 7 10 1 6 0 0 0 10 11 1 6 0 0 0 10 12 1 0 0 0 0 12 13 1 6 0 0 0 12 14 1 0 0 0 0 14 15 1 1 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 18 16 1 1 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 21 18 1 1 0 0 0 21 22 1 6 0 0 0 21 23 1 0 0 0 0 24 23 1 6 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 6 0 0 0 29 31 1 0 0 0 0 26 31 1 6 0 0 0 29 32 1 1 0 0 0 32 33 1 6 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 1 0 0 0 36 38 1 6 0 0 0 38 39 1 0 0 0 0 36 40 1 0 0 0 0 40 41 1 6 0 0 0 40 42 1 0 0 0 0 32 42 1 1 0 0 0 26 43 1 0 0 0 0 43 44 1 6 0 0 0 43 45 1 0 0 0 0 45 46 2 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 47 48 1 6 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 21 50 1 0 0 0 0 50 51 1 6 0 0 0 2 52 1 1 0 0 0 52 53 1 6 0 0 0 53 54 1 0 0 0 0 52 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 2 0 0 0 0 M END " From Streptomyces albus; f 0 38 4 0 0 2 12 NA 11 4 InChI=1S/C42H70O11/c1-11-29(38(46)47)31-15-14-23(4)36(50-31)27(8)34(44)26(7)35(45)30(12-2)37-24(5)22-25(6)41(51-37)19-16-32(43)42(53-41)21-20-39(10,52-42)33-17-18-40(48,13-3)28(9)49-33/h16,19,23-34,36-37,43-44,48H,11-15,17-18,20-22H2,1-10H3,(H,46,47)/t23-,24-,25+,26-,27-,28-,29+,30-,31+,32+,33+,34+,36+,37-,39-,40+,41-,42-/m0/s1 [H][C@@]1(CC[C@H](C)[C@@]([H])(O1)[C@@H](C)[C@H](O)[C@H](C)C(=O)[C@H](CC)[C@@]2([H])O[C@@]3(O[C@@]4(CC[C@](C)(O4)[C@@]5([H])CC[C@](O)(CC)[C@H](C)O5)[C@H](O)C=C3)[C@H](C)C[C@@H]2C)[C@@H](CC)C(O)=O 32 KQXDHUJYNAXLNZ-XQSDOZFQSA-N 6025 C23H18Cl2F4N2O5S 581.36 5616 3.46 -5.08 1398609-39-6 85.27 1 sarolaner -laner " -INDIGO-07272214422D 37 41 0 0 1 0 0 0 0 0999 V2000 6.0207 -1.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3528 -0.5626 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8372 0.1053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8685 -1.2304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6850 -0.0782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9316 -0.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8460 -1.2349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2638 0.0700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4490 -0.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3193 0.7550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 0.8847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3186 1.5800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5338 1.8343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0494 1.1665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5349 0.4994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1999 -0.2545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3795 -0.3415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1059 0.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2290 1.0795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9263 0.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3383 -0.4761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -0.3053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2323 0.5151 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4789 0.8513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0572 0.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4766 -0.1874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3016 -0.1794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7210 -0.8899 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.7072 0.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5321 0.5470 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2878 1.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6934 1.9679 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4628 1.2415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6528 1.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0734 1.9347 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9431 1.6454 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4102 1.5519 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 4 0 0 0 0 10 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 14 19 4 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 20 24 1 0 0 0 0 23 25 1 6 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 1 0 0 0 0 27 29 4 0 0 0 0 29 30 1 0 0 0 0 29 31 4 0 0 0 0 31 32 1 0 0 0 0 31 33 4 0 0 0 0 25 33 4 0 0 0 0 23 34 1 1 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 M END " An antiparasitic agent against ticks f 12 9 2 0 6 2 5 NA 7 0 InChI=1S/C23H18Cl2F4N2O5S/c1-37(33,34)9-19(32)31-10-21(11-31)15-3-2-12(4-13(15)8-35-21)18-7-22(36-30-18,23(27,28)29)14-5-16(24)20(26)17(25)6-14/h2-6H,7-11H2,1H3/t22-/m0/s1 CS(=O)(=O)CC(=O)N1CC2(C1)OCC3=C2C=CC(=C3)C4=NO[C@@](C4)(C5=CC(Cl)=C(F)C(Cl)=C5)C(F)(F)F 29 FLEFKKUZMDEUIP-QFIPXVFZSA-N 6026 C43H63NO11 769.973 5617 4.26 -5.26 220119-17-5 154.73 3 selamectin -ectin " -INDIGO-07272214422D 58 64 0 0 1 0 0 0 0 0999 V2000 -0.7270 0.4723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0129 0.8373 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6215 1.3647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3159 2.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5559 2.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2037 2.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0851 3.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7329 3.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6144 4.6703 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8481 4.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2622 5.1812 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1436 5.9976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3773 6.3032 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0251 6.8141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7295 5.7923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0368 6.0979 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6846 5.5870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4509 5.8926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1553 6.9143 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9217 7.2199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4924 7.4252 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3739 8.2416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2588 7.1196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0285 4.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6763 5.3865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1470 4.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9134 3.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0319 2.9372 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3841 2.4263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5026 1.6098 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 1.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9167 1.8152 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5645 2.3260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3309 2.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4494 1.2040 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2157 0.8985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8016 0.6932 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0353 0.9987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9201 -0.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6865 -0.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8050 -1.2453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1572 -1.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3909 -1.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2724 -0.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7982 2.6316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8548 1.0990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0885 1.4045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9700 2.2210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4407 0.8937 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3222 1.7101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4733 0.0693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7756 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8082 -1.1954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0454 0.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6522 -0.4274 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3824 -0.0434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6744 1.1992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7244 0.3757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 6 0 0 0 9 11 1 0 0 0 0 11 12 1 6 0 0 0 13 12 1 1 0 0 0 13 14 1 6 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 6 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 1 0 0 0 19 21 1 0 0 0 0 21 22 1 6 0 0 0 21 23 1 0 0 0 0 13 23 1 0 0 0 0 11 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 1 0 0 0 30 29 1 1 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 6 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 32 38 1 6 0 0 0 37 39 1 1 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 39 44 1 0 0 0 0 32 45 1 0 0 0 0 28 45 1 0 0 0 0 30 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 1 0 0 0 49 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 2 54 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 49 57 1 0 0 0 0 2 57 1 0 0 0 0 5 57 1 0 0 0 0 57 58 1 6 0 0 0 M END " A broad-spectrum endectocide f 0 33 10 0 0 2 4 NA 12 3 InChI=1S/C43H63NO11/c1-24-11-10-14-30-23-50-40-36(44-48)27(4)19-33(43(30,40)47)41(46)52-32-20-31(16-15-25(2)38(24)53-35-21-34(49-6)37(45)28(5)51-35)54-42(22-32)18-17-26(3)39(55-42)29-12-8-7-9-13-29/h10-11,14-15,19,24,26,28-29,31-35,37-40,45,47-48H,7-9,12-13,16-18,20-23H2,1-6H3/b11-10+,25-15+,30-14+,44-36-/t24-,26-,28-,31+,32-,33-,34-,35-,37-,38-,39-,40+,42+,43+/m0/s1 [H][C@@]12OC\C3=C/C=C/[C@H](C)[C@H](O[C@@]4([H])C[C@H](OC)[C@@H](O)[C@H](C)O4)\C(C)=C\C[C@@H]5C[C@@H](C[C@]6(CC[C@H](C)[C@H](O6)C7CCCCC7)O5)OC(=O)[C@]([H])(C=C(C)\C1=N\O)[C@@]23O 52 AFJYYKSVHJGXSN-XHKIUTQPSA-N 6027 C45H76O16 873.087 5618 1.9 -4.48 113378-31-7 210.52 2 semduramicin -micin " -INDIGO-07272214422D 67 73 0 0 1 0 0 0 0 0999 V2000 -4.3039 -0.9832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2607 -0.1593 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0892 0.6477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2687 0.7339 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8562 1.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2687 2.1628 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0937 2.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5062 2.8773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0937 3.5918 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5062 4.3063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0937 5.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2687 3.5918 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8562 4.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8562 2.8773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9332 -0.0198 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7196 -0.8167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5463 -0.5718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1262 -0.1913 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3811 -0.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0400 0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2330 0.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8205 0.0862 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5248 -0.6840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3725 -0.5269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1715 -0.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7846 1.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2695 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6820 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5070 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9195 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9195 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7445 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5070 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0945 -1.0164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6820 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9195 -1.0164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7445 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5070 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3320 -1.7309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9195 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5070 -3.1599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2823 -3.4420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3638 -3.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9958 -4.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7710 -4.2205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -5.3151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6820 -3.1599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2695 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2695 -2.4454 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4445 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6820 -1.7309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2695 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4445 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7846 -0.2549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0144 -0.4949 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9282 0.3256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1006 -1.3153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8543 -1.6509 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3930 -2.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4478 -2.2240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5218 -1.1660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2754 -1.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4355 -0.3455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6818 -0.0099 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5956 0.8105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 6 0 0 0 6 5 1 1 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 6 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 1 0 0 0 12 14 1 0 0 0 0 6 14 1 0 0 0 0 4 15 1 0 0 0 0 15 16 1 1 0 0 0 15 17 1 0 0 0 0 2 17 1 0 0 0 0 15 18 1 6 0 0 0 18 19 1 1 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 1 0 0 0 22 24 1 0 0 0 0 18 24 1 6 0 0 0 22 25 1 6 0 0 0 25 26 1 1 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 6 0 0 0 31 33 1 0 0 0 0 33 34 1 1 0 0 0 33 35 1 0 0 0 0 35 36 1 6 0 0 0 35 37 1 0 0 0 0 29 37 1 0 0 0 0 35 38 1 1 0 0 0 38 39 1 1 0 0 0 40 38 1 6 0 0 0 40 41 1 1 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 1 0 0 0 43 45 1 6 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 2 0 0 0 0 43 49 1 0 0 0 0 49 50 1 1 0 0 0 49 51 1 0 0 0 0 51 52 1 6 0 0 0 51 53 1 0 0 0 0 40 53 1 0 0 0 0 53 54 1 1 0 0 0 54 55 1 0 0 0 0 29 56 1 6 0 0 0 25 56 1 6 0 0 0 2 57 1 1 0 0 0 57 58 1 6 0 0 0 57 59 1 6 0 0 0 59 60 1 0 0 0 0 60 61 1 1 0 0 0 60 62 1 6 0 0 0 60 63 1 0 0 0 0 63 64 1 6 0 0 0 63 65 1 0 0 0 0 65 66 1 0 0 0 0 57 66 1 0 0 0 0 66 67 1 6 0 0 0 M END " Carboxylic acid ionophore for management of chicken coccidiosis f 0 44 1 0 0 1 11 NA 16 5 InChI=1S/C45H76O16/c1-22-18-23(2)43(9,50)58-36(22)30-19-31(55-34-13-12-29(52-10)27(6)54-34)40(56-30)42(8)15-14-32(57-42)41(7)16-17-44(61-41)20-28(46)24(3)37(59-44)25(4)38-39(53-11)35(49)26(5)45(51,60-38)21-33(47)48/h22-32,34-40,46,49-51H,12-21H2,1-11H3,(H,47,48)/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31-,32+,34-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+/m0/s1 [H][C@@]1(C[C@H](O[C@H]2CC[C@H](OC)[C@@H](C)O2)[C@@]([H])(O1)[C@]3(C)CC[C@@]([H])(O3)[C@]4(C)CC[C@]5(C[C@H](O)[C@@H](C)[C@]([H])(O5)[C@@H](C)[C@]6([H])O[C@](O)(CC(O)=O)[C@@H](C)[C@H](O)[C@H]6OC)O4)[C@@]7([H])O[C@](C)(O)[C@H](C)C[C@@H]7C 40 WINSLRIENGBHSH-ASZYJFLUSA-N 6028 C10H9ClN4O2S 284.72 5619 1.15 -3.27 102-65-8 97.97 0 sulfachloropyrazine " -INDIGO-07272214422D 18 19 0 0 0 0 0 0 0 0999 V2000 2.8579 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0329 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6829 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 16 18 4 0 0 0 0 12 18 4 0 0 0 0 M END " f 10 0 0 0 1 0 2 NA 6 2 InChI=1S/C10H9ClN4O2S/c11-9-5-13-6-10(14-9)15-18(16,17)8-3-1-7(12)2-4-8/h1-6H,12H2,(H,14,15) Nc1ccc(cc1)S(=O)(=O)Nc2cncc(Cl)n2 14 QKLPUVXBJHRFQZ-UHFFFAOYSA-N 6029 C12H13BrN4O2S 357.23 5620 2 -3.53 116-45-0 97.97 0 sulfabromomethazine sulfa- " -INDIGO-07272214422D 20 21 0 0 0 0 0 0 0 0999 V2000 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -4.5375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3974 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7474 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -7.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.0625 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 12 14 4 0 0 0 0 14 15 4 0 0 0 0 9 15 4 0 0 0 0 4 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 17 19 4 0 0 0 0 2 19 4 0 0 0 0 19 20 1 0 0 0 0 M END " f 10 2 0 0 1 0 2 NA 6 2 InChI=1S/C12H13BrN4O2S/c1-7-11(13)8(2)16-12(15-7)17-20(18,19)10-5-3-9(14)4-6-10/h3-6H,14H2,1-2H3,(H,15,16,17) CC1=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=NC(C)=C1Br 14 KWXCNODTHBHSIQ-UHFFFAOYSA-N 6030 C12H14N4O3S 294.33 5621 1.09 -3.12 963-14-4 107.2 0 sulfaethoxypyridazine " -INDIGO-07272214422D 20 21 0 0 0 0 0 0 0 0999 V2000 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0164 -4.2355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8414 -5.6645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -6.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 15 17 4 0 0 0 0 17 18 4 0 0 0 0 12 18 4 0 0 0 0 7 19 4 0 0 0 0 19 20 4 0 0 0 0 4 20 4 0 0 0 0 M END " f 10 2 0 0 0 0 4 NA 7 2 InChI=1S/C12H14N4O3S/c1-2-19-12-8-7-11(14-15-12)16-20(17,18)10-5-3-9(13)4-6-10/h3-8H,2,13H2,1H3,(H,14,16) CCOC1=NN=C(NS(=O)(=O)C2=CC=C(N)C=C2)C=C1 14 FFJIWWBSBCOKLS-UHFFFAOYSA-N 5463 5362 909395-70-6 romosozumab 1 -zumab Romosozumab-aqqg is a humanized monoclonal antibody (IgG2) produced in a mammalian cell line (Chinese Hamster Ovary) by recombinant DNA technology that binds to and inhibits the action of sclerostin, a regulatory factor in bone metabolism. Romosozumab increases bone formation and, to a lesser extent, decreases bone resorption. Animal studies showed that romosozumab-aqqg stimulates new bone formation on trabecular and cortical bone surfaces by stimulating osteoblastic activity resulting in increases in trabecular and cortical bone mass and improvements in bone structure and strength. f NA 1 6033 C20H20ClN3O3 385.85 5624 4.6 -5.01 103475-41-8 67.59 0 tepoxalin " -INDIGO-07272214422D 27 29 0 0 0 0 0 0 0 0999 V2000 -7.5049 -3.6883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0200 -3.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1995 -3.1071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7146 -2.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8941 -2.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5586 -3.2795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0435 -3.9470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8640 -3.8608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7381 -3.3658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1860 -2.7527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4324 -3.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7179 -2.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0034 -3.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2890 -2.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2890 -1.8507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4255 -3.0882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1400 -2.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4255 -3.9132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5186 -3.9087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3256 -4.0803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6611 -4.8339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1762 -5.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5118 -6.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3323 -6.3413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6678 -7.0950 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.8172 -5.6738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4816 -4.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 6 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 11 19 4 0 0 0 0 19 20 4 0 0 0 0 9 20 4 0 0 0 0 20 21 1 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 1 0 0 0 0 24 26 4 0 0 0 0 26 27 4 0 0 0 0 21 27 4 0 0 0 0 M END " f 15 4 1 0 1 1 6 NA 6 1 InChI=1S/C20H20ClN3O3/c1-23(26)20(25)12-7-16-13-19(14-3-5-15(21)6-4-14)24(22-16)17-8-10-18(27-2)11-9-17/h3-6,8-11,13,26H,7,12H2,1-2H3 COC1=CC=C(C=C1)N2N=C(CCC(=O)N(C)O)C=C2C3=CC=C(Cl)C=C3 18 XYKWNRUXCOIMFZ-UHFFFAOYSA-N 6035 CBi2O5 509.967 5626 -1.75 -0.98 5892-10-4 69.67 1 bismuth subcarbonate " -INDIGO-07272214422D 8 7 0 0 0 0 0 0 0 0999 V2000 1.7605 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 -1.4289 0.0000 Bi 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 -1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 -0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 -1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 -1.4289 0.0000 Bi 0 0 0 0 0 0 0 0 0 0 0 0 6.0474 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 M END " f 0 0 1 0 0 1 4 NA 5 0 InChI=1S/CH2O3.2Bi.2O/c2-1(3)4;;;;/h(H2,2,3,4);;;;/q;2*+1;;/p-2 O=[Bi]OC(=O)O[Bi]=O 3 MGLUJXPJRXTKJM-UHFFFAOYSA-L 6036 C72H85N19O18S5 1664.89 5627 -0.5 -5.31 1393-48-2 562.74 3 thiostrepton " -INDIGO-07272214422D 117126 0 0 1 0 0 0 0 0999 V2000 14.6189 0.7253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8769 1.0861 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.4438 1.7221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0395 2.4499 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.2221 2.2755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1193 1.4527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5297 2.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8026 3.1380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9706 3.1246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1607 3.9633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4633 2.4667 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9046 1.8529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0566 1.7044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8959 2.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2720 1.1259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4734 0.8435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4553 0.0117 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.2368 -0.2783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8354 0.4171 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5796 -1.0690 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3944 -0.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9137 -1.5807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6183 -2.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8035 -2.4803 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2841 -1.8393 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4781 -1.6631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2254 -2.7561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8739 -3.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6250 -4.2083 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.8119 -4.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5209 -3.3420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1510 -3.2446 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9995 -2.7706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8714 -2.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3491 -3.4836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7162 -2.2826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3657 -2.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0912 -2.3724 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.9304 -1.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0826 -1.5177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6321 -1.0660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.1965 -0.4262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7247 0.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6064 0.2279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4221 -1.5585 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.3037 -1.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8838 -2.2181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9329 -2.2726 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.5917 -3.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7539 -2.1925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4064 -2.6122 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8131 -3.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8734 -1.9071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3811 -1.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5865 -1.5684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9688 -0.3745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2163 0.4525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7243 1.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9080 0.9924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3459 1.6141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5993 2.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4072 2.6376 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5013 3.5039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8748 4.2761 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6148 3.9115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1087 4.7103 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6023 5.3749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2311 4.8613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9457 5.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2590 5.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9128 5.8965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9872 5.4573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8285 5.4526 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0818 6.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4825 4.9308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0627 5.5838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6126 4.1069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1897 3.3841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7074 4.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8057 2.6419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1961 3.1947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2931 1.9370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7982 1.1650 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8939 1.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3412 0.3826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5531 0.4213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9478 -0.3158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9441 1.9795 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5261 2.5415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6155 0.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1259 -0.4477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7391 0.0185 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1696 -0.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9389 0.3729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1376 -2.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9615 -2.9486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2573 -3.7188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6163 -4.2381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9243 -3.7890 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.0543 -3.9321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6375 -3.3486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2680 -4.7289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6848 -5.3124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8878 -5.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8985 -6.1093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6954 -6.3226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3153 -6.6928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5290 -7.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3260 -7.7029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9458 -8.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1595 -8.8700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1489 -7.8598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3696 3.3982 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7401 2.9065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2387 4.2916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9989 3.5383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9619 4.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 15 19 4 0 0 0 0 20 18 1 1 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 20 25 1 0 0 0 0 25 26 1 1 0 0 0 25 27 1 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 27 31 4 0 0 0 0 32 30 1 6 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 4 0 0 0 0 37 38 4 0 0 0 0 38 39 4 0 0 0 0 39 40 4 0 0 0 0 36 40 4 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 2 43 1 0 0 0 0 43 44 2 0 0 0 0 41 45 1 1 0 0 0 45 46 1 6 0 0 0 45 47 1 6 0 0 0 45 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 6 0 0 0 32 51 1 0 0 0 0 51 52 1 1 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 54 56 1 0 0 0 0 56 57 4 0 0 0 0 57 58 4 0 0 0 0 58 59 4 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 62 61 1 1 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 6 0 0 0 64 66 1 6 0 0 0 66 67 1 6 0 0 0 66 68 1 0 0 0 0 68 69 1 0 0 0 0 64 70 1 0 0 0 0 70 71 2 0 0 0 0 70 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 1 0 0 0 73 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 2 0 0 0 0 78 80 1 0 0 0 0 80 81 2 0 0 0 0 80 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 1 0 0 0 83 85 1 0 0 0 0 85 86 2 0 0 0 0 85 87 1 0 0 0 0 20 87 1 0 0 0 0 62 88 1 0 0 0 0 58 88 1 0 0 0 0 88 89 1 6 0 0 0 59 90 4 0 0 0 0 90 91 4 0 0 0 0 56 91 4 0 0 0 0 90 92 1 0 0 0 0 92 93 1 0 0 0 0 92 94 1 6 0 0 0 23 95 1 0 0 0 0 95 96 4 0 0 0 0 96 97 4 0 0 0 0 97 98 4 0 0 0 0 98 99 4 0 0 0 0 95 99 4 0 0 0 0 97100 1 0 0 0 0 100101 2 0 0 0 0 100102 1 0 0 0 0 102103 1 0 0 0 0 103104 2 0 0 0 0 103105 1 0 0 0 0 105106 2 0 0 0 0 105107 1 0 0 0 0 107108 1 0 0 0 0 108109 2 0 0 0 0 108110 1 0 0 0 0 110111 1 0 0 0 0 110112 2 0 0 0 0 11113 1 6 0 0 0 113114 1 0 0 0 0 113115 1 1 0 0 0 7116 2 0 0 0 0 116117 1 0 0 0 0 M END " One of the CYCLIC PEPTIDES from Streptomyces that is active against gram-positive bacteria. In veterinary medicine, it has been used in mastitis caused by gram-negative organisms and in dermatologic disorders f 17 31 24 0 0 14 12 NA 37 17 InChI=1S/C72H85N19O18S5/c1-14-26(3)47-63(105)78-30(7)57(99)75-28(5)56(98)76-31(8)58(100)91-72-19-18-40(66-85-43(22-111-66)59(101)77-29(6)55(97)74-27(4)54(73)96)81-52(72)42-21-112-67(83-42)49(34(11)109-69(107)41-20-37(32(9)92)36-16-17-39(79-47)51(95)50(36)80-41)89-60(102)44-24-113-68(86-44)53(71(13,108)35(12)94)90-62(104)45-23-110-65(84-45)38(15-2)82-64(106)48(33(10)93)88-61(103)46-25-114-70(72)87-46/h15-17,20-22,24-26,30-35,39,45,47-49,51-53,79,92-95,108H,4-6,14,18-19,23H2,1-3,7-13H3,(H2,73,96)(H,74,97)(H,75,99)(H,76,98)(H,77,101)(H,78,105)(H,82,106)(H,88,103)(H,89,102)(H,90,104)(H,91,100)/b38-15-/t26-,30-,31-,32-,33+,34+,35+,39+,45+,47-,48?,49-,51-,52+,53+,71+,72+/m0/s1 [H][C@]12CSC(=N1)\C(NC(=O)[C@@H](NC(=O)C3=CSC(=N3)[C@@]45CCC(=N[C@]4([H])C6=CSC(=N6)[C@@H](NC(=O)C7=CSC(=N7)[C@@H](NC2=O)[C@](C)(O)[C@@H](C)O)[C@@H](C)OC(=O)C8=NC9=C(C=C[C@@H](N[C@@]([H])([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)NC(=C)C(=O)N[C@@H](C)C(=O)N5)[C@@H]9O)C(=C8)[C@H](C)O)C%10=NC(=CS%10)C(=O)NC(=C)C(=O)NC(=C)C(N)=O)[C@@H](C)O)=C\C 96 NSFFHOGKXHRQEW-GCBDTZBBSA-N 6037 C28H47NO4S 493.75 5628 5.72 -5.97 55297-95-5 66.84 0 tiamulin -mulin " -INDIGO-07272214422D 35 37 0 0 1 0 0 0 0 0999 V2000 1.5179 -0.3073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8659 -1.0553 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4681 -1.6192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4236 -1.3576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1179 -2.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2993 -2.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1435 -1.4539 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6093 -2.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4572 -2.3265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9101 -1.5993 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5916 -2.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5673 -0.7859 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3017 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4960 0.0887 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8933 0.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0578 0.6817 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2813 1.0749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0756 1.5959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 2.3494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5028 0.0566 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3589 0.0829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5849 -0.8004 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1758 -1.2011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2004 0.6888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0639 0.8447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5534 0.1966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9129 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4853 0.0424 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3357 0.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9602 -0.3810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6806 0.0686 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1844 -0.5847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0021 -0.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 0.8447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8177 0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 7 6 1 1 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 6 0 0 0 10 12 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 1 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 1 0 0 0 16 18 1 6 0 0 0 18 19 2 0 0 0 0 16 20 1 0 0 0 0 20 21 1 6 0 0 0 20 22 1 0 0 0 0 7 22 1 0 0 0 0 22 23 1 1 0 0 0 14 24 1 1 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 M END " Prevents senescence in ascomycete. pleuromutilin derivative f 0 24 4 0 0 2 10 NA 5 1 InChI=1S/C28H47NO4S/c1-8-26(6)17-22(33-23(31)18-34-16-15-29(9-2)10-3)27(7)19(4)11-13-28(20(5)25(26)32)14-12-21(30)24(27)28/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3/t19-,20+,22-,24+,25+,26-,27+,28+/m1/s1 [H][C@@]12C(=O)CC[C@]13CC[C@@H](C)[C@@]2(C)[C@@H](C[C@@](C)(C=C)[C@@H](O)[C@@H]3C)OC(=O)CSCCN(CC)CC 19 UURAUHCOJAIIRQ-QGLSALSOSA-N 6039 C12H17NOS 223.33 5630 2.39 -3.36 14176-49-9 29.1 0 tiletamine " -INDIGO-07272214422D 15 16 0 0 0 0 0 0 0 0999 V2000 1.8883 0.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0758 0.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5455 -0.1986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2669 -0.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0794 -0.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6097 0.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3275 1.2087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5151 1.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0152 0.7199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8277 0.8632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2669 -0.8803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9344 -1.3652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6794 -2.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1456 -2.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4005 -1.3652 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 4 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 11 15 4 0 0 0 0 M END " Anesthetic with possible anticonvulsant and sedative properties f 4 7 1 0 0 1 3 NA 2 1 InChI=1S/C12H17NOS/c1-2-13-12(11-7-5-9-15-11)8-4-3-6-10(12)14/h5,7,9,13H,2-4,6,8H2,1H3 CCNC1(CCCCC1=O)C2=CC=CS2 12 QAXBVGVYDCAVLV-UHFFFAOYSA-N 5595 5391 1491917-83-9 sacituzumab govitecan -zumab " Mrv2001 12032017440D 0 0 0 0 0 999 V3000 M V30 BEGIN CTAB M V30 COUNTS 0 0 0 0 0 M V30 BEGIN ATOM M V30 END ATOM M V30 END CTAB M END " Sacituzumab govitecan-hziy is a Trop-2-directed antibody-drug conjugate. Sacituzumab is a humanized antibody that recognizes Trop-2. The small molecule, SN-38, is a topoisomerase I inhibitor, which is covalently attached to the antibody by a linker. Pharmacology data suggest that sacituzumab govitecan-hziy binds to Trop-2-expressing cancer cells and is internalized with the subsequent release of SN-38 via hydrolysis of the linker. SN-38 interacts with topoisomerase I and prevents re-ligation of topoisomerase I-induced single strand breaks. The resulting DNA damage leads to apoptosis and cell death. Sacituzumab govitecan-hziy decreased tumor growth in mouse xenograft models of triple-negative breast cancer f NA 6040 C30H44O3 452.679 5631 8.81 -6.91 13103-34-9 43.37 1 boldenone undecylenate bol- " -INDIGO-07272214422D 36 39 0 0 1 0 0 0 0 0999 V2000 2.7173 -1.5234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9722 -2.3080 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3847 -3.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1917 -2.8510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2780 -2.0305 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9924 -1.6180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7069 -2.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7069 -2.8555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4214 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1358 -2.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8503 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5648 -2.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2792 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9937 -2.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7082 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4227 -2.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1371 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8516 -2.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5243 -1.6949 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1374 -1.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2693 -0.9103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4624 -0.7388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9103 -1.3519 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3583 -1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1653 -2.1365 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4202 -2.9211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6132 -2.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8063 -2.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5513 -1.7935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2556 -1.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5106 -0.8373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3176 -0.6658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0414 -0.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8484 -0.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1034 -1.1804 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6554 -0.5673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 1 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 5 19 1 0 0 0 0 2 19 1 0 0 0 0 19 20 1 1 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 6 0 0 0 23 25 1 0 0 0 0 2 25 1 0 0 0 0 25 26 1 1 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 23 35 1 0 0 0 0 29 35 1 0 0 0 0 35 36 1 1 0 0 0 M END " f 0 22 8 0 0 2 11 NA 3 0 InChI=1S/C30H44O3/c1-4-5-6-7-8-9-10-11-12-28(32)33-27-16-15-25-24-14-13-22-21-23(31)17-19-29(22,2)26(24)18-20-30(25,27)3/h4,17,19,21,24-27H,1,5-16,18,20H2,2-3H3/t24-,25-,26-,27-,29-,30-/m0/s1 [H][C@@]12CC[C@H](OC(=O)CCCCCCCCC=C)[C@@]1(C)CC[C@@]3([H])[C@@]2([H])CCC4=CC(=O)C=C[C@]34C 25 AHMMSNQYOPMLSX-CNQKSJKFSA-N 6041 C46H80N2O13 869.147 5632 5.05 -4.25 108050-54-0 186.15 2 tilmicosin " -INDIGO-07272214432D 62 65 0 0 1 0 0 0 0 0999 V2000 -0.7145 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 3.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1434 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5724 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 3.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0013 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 6 0 0 0 4 3 1 1 0 0 0 4 5 1 0 0 0 0 5 6 1 6 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 1 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 1 0 0 0 13 15 1 0 0 0 0 8 15 1 0 0 0 0 5 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 1 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 6 0 0 0 27 28 1 0 0 0 0 29 28 1 6 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 6 0 0 0 31 33 1 0 0 0 0 33 34 1 1 0 0 0 33 35 1 0 0 0 0 35 36 1 1 0 0 0 36 37 1 0 0 0 0 35 38 1 0 0 0 0 29 38 1 0 0 0 0 38 39 1 1 0 0 0 39 40 1 0 0 0 0 26 41 1 0 0 0 0 41 42 1 1 0 0 0 42 43 1 0 0 0 0 41 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 6 0 0 0 48 50 1 0 0 0 0 4 50 1 0 0 0 0 50 51 1 6 0 0 0 2 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 6 0 0 0 53 55 1 0 0 0 0 55 56 1 1 0 0 0 55 57 1 0 0 0 0 57 58 1 0 0 0 0 2 58 1 0 0 0 0 58 59 1 1 0 0 0 57 60 1 6 0 0 0 60 61 1 0 0 0 0 60 62 1 0 0 0 0 M END " Semi-synthetic antibiotic f 0 40 6 0 0 2 12 NA 15 4 InChI=1S/C46H80N2O13/c1-13-36-33(24-57-46-44(56-12)43(55-11)40(53)31(8)59-46)19-25(2)14-15-34(49)28(5)20-32(16-17-48-22-26(3)18-27(4)23-48)42(29(6)35(50)21-37(51)60-36)61-45-41(54)38(47(9)10)39(52)30(7)58-45/h14-15,19,26-33,35-36,38-46,50,52-54H,13,16-18,20-24H2,1-12H3/b15-14+,25-19+/t26-,27+,28-,29+,30-,31-,32+,33-,35-,36-,38+,39-,40-,41-,42-,43-,44-,45+,46-/m1/s1 [H][C@@]4(O[C@H]1[C@@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@@H](C)C(=O)\C=C\C(C)=C\[C@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)[C@@H](CC)OC(=O)C[C@@H](O)[C@@H]1C)O[C@H](C)[C@@H](O)[C@@H]([C@H]4O)N(C)C 38 JTSDBFGMPLKDCD-XVFHVFLVSA-N 6043 C22H25FN4O2 396.466 5634 2.58 -4.05 356068-94-5 77.23 0 toceranib -anib " -INDIGO-07272214432D 29 32 0 0 0 0 0 0 0 0999 V2000 -2.0044 -1.8464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2508 -2.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0792 -2.9890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6313 -3.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3763 -4.3867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4382 -3.4305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9903 -4.0436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7972 -3.8721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3493 -4.4852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1777 -5.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8922 -5.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5053 -5.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1698 -4.3990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2587 -3.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1538 -3.7897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0768 -2.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5363 -1.7695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 -0.6979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 -1.5229 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 9 13 1 0 0 0 0 3 14 4 0 0 0 0 14 15 1 0 0 0 0 14 16 4 0 0 0 0 16 17 4 0 0 0 0 2 17 4 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 1 0 0 0 0 26 28 4 0 0 0 0 28 29 4 0 0 0 0 19 29 1 0 0 0 0 23 29 4 0 0 0 0 M STY 1 1 DAT M SLB 1 1 1 M SAL 1 1 17 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DA ALL 1 1 M SED 1 IMPL_H1 M END " A tyrosine kinase inhibitor f 10 8 4 0 1 2 5 NA 6 3 InChI=1S/C22H25FN4O2/c1-13-19(12-17-16-11-15(23)5-6-18(16)26-21(17)28)25-14(2)20(13)22(29)24-7-10-27-8-3-4-9-27/h5-6,11-12,25H,3-4,7-10H2,1-2H3,(H,24,29)(H,26,28)/b17-12- CC1=C(C(=O)NCCN2CCCC2)C(C)=C(N1)\C=C3/C(=O)NC4=CC=C(F)C=C34 23 SRSGVKWWVXWSJT-ATVHPVEESA-N 3306 C8BrF17 498.965 2102 4.54 -4.2 423-55-2 0 perflubron perflu- " -INDIGO-08151712112D 26 25 0 0 0 0 0 0 0 0999 V2000 0.3564 -1.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -1.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7702 -0.7374 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 -0.7374 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -1.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 -2.5790 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7702 -2.5790 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7863 -1.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4851 -2.5790 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6596 -2.5790 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -1.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4851 -0.7374 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6596 -0.7374 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5012 -1.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2000 -0.7374 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3745 -0.7374 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -1.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2000 -2.5790 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3745 -2.5790 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -1.4524 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.9150 -2.5790 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0894 -2.5790 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -1.8641 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9150 -0.7374 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0894 -0.7374 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 M END " potential anti-obesity compound; reduces food adsorption; 8-carbon perfluorocarbon radiopaque compound; an oral contrast agent for use with MRI to enhance delineation of the bowel distinguishing it from adjacent organs f 0 8 0 0 18 0 7 NA 0 0 InChI=1S/C8BrF17/c9-7(22,23)5(18,19)3(14,15)1(10,11)2(12,13)4(16,17)6(20,21)8(24,25)26 FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br 0 WTWWXOGTJWMJHI-UHFFFAOYSA-N OFM 6045 C20H24O3 312.409 5636 2.96 -4.62 10161-34-9 43.37 0 trenbolone acetate -olone " -INDIGO-07272214432D 25 28 0 0 1 0 0 0 0 0999 V2000 2.5615 -2.7373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0297 -3.3680 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3784 -3.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6955 -3.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9249 -2.6189 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4185 -1.9676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3987 -2.0804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9051 -1.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7096 -2.8446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7494 -2.5921 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3895 -1.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2812 -1.9614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0934 -2.1066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3737 -2.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1858 -3.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7176 -2.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5297 -2.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8100 -3.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6221 -3.4634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2782 -3.9489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4661 -3.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9343 -4.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1221 -4.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8418 -3.5132 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3100 -4.1439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 6 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 5 10 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 6 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 15 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 2 24 1 0 0 0 0 14 24 1 0 0 0 0 24 25 1 6 0 0 0 M END " An anabolic steroid used mainly as an anabolic agent in veterinary practice f 0 12 8 0 0 2 2 NA 3 0 InChI=1S/C20H24O3/c1-12(21)23-19-8-7-18-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h9-11,17-19H,3-8H2,1-2H3/t17-,18+,19+,20+/m1/s1 [H][C@@]12CC[C@H](OC(C)=O)[C@@]1(C)C=CC3=C4CCC(=O)C=C4CC[C@@]23[H] 25 CMRJPMODSSEAPL-FYQPLNBISA-N 4821 5041 165942-79-0 technetium (99mTc) nofetumomab merpentan a Fab fragment of the murine pancarcinoma antibody NR-LU-10 labeled with Tc-99m; used as a diagnostic imaging agent in staging patients with lung cancer f NA 4654 4884 183325-78-2 calfactant 1 Infasurf is tradename; a lung surfactant extract from new born calves containing 35 mg/mL phospholipid & 2% surfactant-associated proteins B & C (wt/wt) f NA 1 4824 5044 133652-38-7 reteplase 2 -ase mutant form of tissue plasminogen activator used in treatment of myocardial infarct f NA 1 4701 4929 152923-57-4 lutropin alfa f NA 4702 4930 194100-83-9 thyrotropin alfa 2 A highly purified recombinant glycoprotein form of human THYROID-STIMULATING HORMONE, produced by recombinant DNA technology comprising two non-covalently linked subunits, an alpha subunit of 92 amino acid residues containing two N-linked glycosylation sites, and a beta subunit of 118 residues containing one N-linked glycosylation site. The amino acid sequence of thyrotropin alfa is identical to that of human pituitary thyroid stimulating hormone. f NA 1 6046 C9H11NO2 165.192 5637 1.92 -1.82 582-33-2 52.32 0 tricaine " -INDIGO-07272214432D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 8 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 6 12 4 0 0 0 0 M END " f 6 2 1 0 0 1 3 NA 3 1 InChI=1S/C9H11NO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2,10H2,1H3 CCOC(=O)C1=CC(N)=CC=C1 7 ZMCBYSBVJIMENC-UHFFFAOYSA-N 6127 C41H79N3O12 806.092 5640 3.56 -3.64 217500-96-4 200.9 3 tulathromycin -mycin " -INDIGO-07272214432D 58 60 0 0 1 0 0 0 0 0999 V2000 -6.8604 -0.3846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5782 0.3907 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2960 1.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4836 1.3092 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7691 1.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7657 2.0844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2354 2.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9533 0.6772 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4230 1.3092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2388 0.2647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5243 0.6772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8098 0.2647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0954 0.6772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3809 0.2647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2354 -0.0980 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4349 -0.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0479 -0.2413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3907 0.2474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6728 -0.5278 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8893 -0.7861 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1036 -0.5345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8928 -1.6111 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2275 -2.0989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4723 -1.7665 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5621 -2.5866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3826 -0.9464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6275 -0.6141 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9113 -0.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9621 -1.1019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0519 -1.9220 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8070 -2.2543 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8967 -3.0744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3865 -2.4097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6314 -2.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4763 -3.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6785 -1.8627 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9575 -2.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4776 -2.6628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1667 -2.6221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9917 -2.6186 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.4011 -1.9024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4072 -3.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2322 -3.3278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.6417 -2.6115 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.4666 -2.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2261 -1.8988 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.5566 -1.4168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6356 -1.1826 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.2653 -0.6496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2698 -1.7102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2200 -0.4699 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.6295 0.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4545 0.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3950 -0.4734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9795 0.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3889 0.9555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1545 0.2358 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7545 0.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 6 0 0 0 4 6 1 1 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 1 0 0 0 8 10 1 6 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 8 15 1 0 0 0 0 15 16 1 6 0 0 0 15 17 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 1 0 0 0 19 18 1 6 0 0 0 19 20 1 0 0 0 0 20 21 1 6 0 0 0 20 22 1 0 0 0 0 22 23 1 1 0 0 0 24 23 1 6 0 0 0 24 25 1 1 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 6 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 24 31 1 0 0 0 0 31 32 1 1 0 0 0 30 33 1 6 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 22 36 1 0 0 0 0 36 37 1 1 0 0 0 36 38 1 6 0 0 0 36 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 6 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 6 0 0 0 44 46 1 0 0 0 0 46 47 1 6 0 0 0 46 48 1 0 0 0 0 48 49 1 1 0 0 0 48 50 1 6 0 0 0 48 51 1 0 0 0 0 51 52 1 1 0 0 0 52 53 1 0 0 0 0 51 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 55 57 1 0 0 0 0 19 57 1 0 0 0 0 57 58 1 6 0 0 0 M END " f 0 40 1 0 0 1 11 NA 15 7 InChI=1S/C41H79N3O12/c1-15-17-42-22-41(50)28(8)53-31(20-39(41,10)51-14)55-33-25(5)35(56-37-32(45)29(44(12)13)18-24(4)52-37)38(9,48)19-23(3)21-43-27(7)34(46)40(11,49)30(16-2)54-36(47)26(33)6/h23-35,37,42-43,45-46,48-50H,15-22H2,1-14H3/t23-,24-,25+,26-,27-,28+,29+,30-,31+,32-,33+,34-,35-,37+,38-,39-,40-,41+/m1/s1 [H][C@@]1(C[C@@](C)(OC)[C@](O)(CNCCC)[C@H](C)O1)O[C@H]2[C@H](C)[C@@H](O[C@]3([H])O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]2C 28 GUARTUJKFNAVIK-QPTWMBCESA-N 3918 ClK 74.55 4199 7447-40-7 potassium chloride 452 A white crystal or crystalline powder used in BUFFERS; FERTILIZERS; and EXPLOSIVES. It can be used to replenish ELECTROLYTES and restore WATER-ELECTROLYTE BALANCE in treating HYPOKALEMIA. f NA 318 6044 C7H8 92.141 5635 2.64 -2.26 108-88-3 0 toluene " -INDIGO-07272214432D 7 7 0 0 0 0 0 0 0 0999 V2000 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 M END " f 6 1 0 0 0 0 0 NA 0 0 InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3 CC1=CC=CC=C1 6 YXFVVABEGXRONW-UHFFFAOYSA-N 6128 C25H38N2O 382.592 5641 8.72 -6.62 3748-77-4 36.32 1 bunamidine " -INDIGO-07272214432D 28 29 0 0 0 0 0 0 0 0999 V2000 5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 14 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 11 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 8 28 4 0 0 0 0 23 28 4 0 0 0 0 M END " Veterinary anti-platyhelmintic agent used for taenia infestations f 10 14 1 0 0 1 13 NA 3 1 InChI=1S/C25H38N2O/c1-4-7-10-13-20-28-24-17-16-23(21-14-11-12-15-22(21)24)25(26)27(18-8-5-2)19-9-6-3/h11-12,14-17,26H,4-10,13,18-20H2,1-3H3 CCCCCCOc1ccc(C(=N)N(CCCC)CCCC)c2ccccc12 12 FGGFIMIICGZCCJ-UHFFFAOYSA-N 6129 C46H77NO17 916.112 5642 1.74 -3.64 1401-69-0 238.67 2 tylosin -mycin " -INDIGO-07272214432D 66 69 0 0 1 0 0 0 0 0999 V2000 2.1434 -4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0980 -6.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4323 -6.9627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4289 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -6.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8579 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5724 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0013 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2881 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7171 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -6.6000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4315 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -6.1875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8605 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -5.3625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8605 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4315 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -5.3625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8592 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 1 0 0 0 4 6 1 6 0 0 0 4 7 1 0 0 0 0 7 8 1 6 0 0 0 7 9 1 0 0 0 0 9 10 1 1 0 0 0 9 11 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 6 0 0 0 13 12 1 1 0 0 0 13 14 1 0 0 0 0 14 15 1 6 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 1 0 0 0 17 19 1 6 0 0 0 20 19 1 1 0 0 0 20 21 1 0 0 0 0 21 22 1 6 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 21 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 1 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 6 0 0 0 36 37 1 0 0 0 0 38 37 1 1 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 1 0 0 0 40 42 1 0 0 0 0 42 43 1 6 0 0 0 42 44 1 0 0 0 0 44 45 1 6 0 0 0 45 46 1 0 0 0 0 44 47 1 0 0 0 0 38 47 1 0 0 0 0 47 48 1 6 0 0 0 48 49 1 0 0 0 0 35 50 1 0 0 0 0 50 51 1 1 0 0 0 51 52 1 0 0 0 0 50 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 54 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 6 0 0 0 57 59 1 0 0 0 0 20 59 1 0 0 0 0 59 60 1 6 0 0 0 17 61 1 0 0 0 0 61 62 1 1 0 0 0 61 63 1 0 0 0 0 13 63 1 0 0 0 0 63 64 1 6 0 0 0 64 65 1 0 0 0 0 64 66 1 0 0 0 0 M END " Macrolide antibiotic obtained from cultures of Streptomyces fradiae. The drug is effective against many microorganisms in animals but not in humans f 0 39 7 0 0 3 13 NA 18 5 InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1 [H][C@@]1(C[C@@](C)(O)[C@@H](O)[C@H](C)O1)O[C@@H]2[C@@H](C)O[C@@]([H])(O[C@H]3[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(C)=C\[C@H](CO[C@@H]4O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]4OC)[C@@H](CC)OC(=O)C[C@@H](O)[C@@H]3C)[C@H](O)[C@H]2N(C)C 39 WBPYTXDJUQJLPQ-VMXQISHHSA-N 6151 C26H17ClF9N3O3 625.88 5660 6.07 -5.8 1093861-60-9 79.79 2 afoxolaner -laner " -INDIGO-07272214432D 42 45 0 0 0 0 0 0 0 0999 V2000 -0.7145 5.3625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5395 4.5375 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 4.5375 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0964 -2.9599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8414 -3.7445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0164 -3.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7615 -2.9599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9216 -4.5641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5839 -5.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4891 -5.8755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7320 -6.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0696 -5.7113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6875 -6.0389 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1645 -4.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1514 -6.3674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8138 -6.8593 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6596 -7.0297 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6433 -5.7051 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2663 -4.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4838 -4.4314 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0771 -3.3379 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1387 -4.8067 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 14 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 13 22 4 0 0 0 0 20 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 1 0 0 0 0 32 34 4 0 0 0 0 28 34 4 0 0 0 0 30 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 26 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 M END " f 16 7 3 0 10 3 9 NA 6 2 InChI=1S/C26H17ClF9N3O3/c27-15-8-13(7-14(9-15)25(31,32)33)23(26(34,35)36)10-20(39-42-23)18-5-6-19(17-4-2-1-3-16(17)18)22(41)37-11-21(40)38-12-24(28,29)30/h1-9H,10-12H2,(H,37,41)(H,38,40) FC(F)(F)CNC(=O)CNC(=O)C1=C2C=CC=CC2=C(C=C1)C3=NOC(C3)(C4=CC(=CC(Cl)=C4)C(F)(F)F)C(F)(F)F 25 OXDDDHGGRFRLEE-UHFFFAOYSA-N 6131 C12H16N2S 220.33 5644 0.52 -2.93 7361-61-7 24.39 0 xylazine " -INDIGO-07272214432D 15 16 0 0 0 0 0 0 0 0999 V2000 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 6 8 4 0 0 0 0 2 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 M END " An adrenergic alpha-2 agonist used as sedative, analgesic and centrally acting muscle relaxant in VETERINARY MEDICINE f 6 5 1 0 0 1 1 NA 2 1 InChI=1S/C12H16N2S/c1-9-5-3-6-10(2)11(9)14-12-13-7-4-8-15-12/h3,5-6H,4,7-8H2,1-2H3,(H,13,14) CC1=CC=CC(C)=C1NC2=NCCCS2 13 BPICBUSOMSTKRF-UHFFFAOYSA-N 6132 C14H19N3O2 261.325 5645 0.95 -2.11 119520-05-7 64.6 0 zilpaterol -terol " -INDIGO-07272214432D 19 21 0 0 1 0 0 0 0 0999 V2000 4.5884 3.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0567 3.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2445 3.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3371 2.5156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8053 1.8848 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1429 1.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7648 0.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9558 0.2372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6450 -0.5270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0805 -1.2277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8221 -0.4676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6244 0.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8968 0.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8700 1.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5706 1.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3475 1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0063 2.0903 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8447 2.8993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3250 0.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 4 1 6 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 5 17 1 0 0 0 0 17 18 1 1 0 0 0 16 19 4 0 0 0 0 8 19 1 0 0 0 0 12 19 4 0 0 0 0 M END " Is an adrenergic drug currently licensed in Mexico and South Africa as feed additive for cattle close to consignment f 6 7 1 0 0 1 2 NA 5 3 InChI=1S/C14H19N3O2/c1-8(2)15-11-6-7-17-12-9(13(11)18)4-3-5-10(12)16-14(17)19/h3-5,8,11,13,15,18H,6-7H2,1-2H3,(H,16,19)/t11-,13-/m1/s1 CC(C)N[C@@H]1CCN2C(=O)NC3=CC=CC([C@H]1O)=C23 16 ZSTCZWJCLIRCOJ-DGCLKSJQSA-N 6134 C8H7N3O5 225.16 5646 0.71 -3.32 0148-01-06 129.37 0 dinitolmide " -INDIGO-07272214432D 16 16 0 0 0 0 0 0 0 0999 V2000 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 3 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 M CHG 4 11 1 12 -1 14 1 15 -1 M END " A coccidiostat for poultry f 6 1 1 0 0 1 3 NA 8 1 InChI=1S/C8H7N3O5/c1-4-6(8(9)12)2-5(10(13)14)3-7(4)11(15)16/h2-3H,1H3,(H2,9,12) CC1=C(C=C(C=C1C(N)=O)[N+]([O-])=O)[N+]([O-])=O 9 ZEFNOZRLAWVAQF-UHFFFAOYSA-N 3919 Cl2Mg 95.21 4200 7786-30-3 magnesium chloride 76 Magnesium chloride. An inorganic compound consisting of one magnesium and two chloride ions. The compound is used in medicine as a source of magnesium ions, which are essential for many cellular activities. It has also been used as a cathartic and in alloys. f NA 36 3920 CaCl2 110.98 4201 10043-52-4 calcium chloride 104 A salt used to replenish calcium levels, as an acid-producing diuretic, and as an antidote for magnesium poisoning. f NA 65 6135 C15H15FN4O 286.31 5647 0.63 -3.03 31352-82-6 50.49 0 zolazepam -azepam " -INDIGO-07272214432D 21 23 0 0 0 0 0 0 0 0999 V2000 -0.5033 0.7510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2483 -0.0336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7333 -0.7011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2483 -1.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5033 -2.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5363 -1.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5363 -0.2886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1813 0.2258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9977 1.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9856 0.0422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.6872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3436 -0.7011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9856 -1.4444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1813 -1.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9977 -2.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2094 -2.6754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0258 -3.4798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6305 -4.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4189 -3.7977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6025 -2.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3908 -2.7502 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 4 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 6 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 15 20 4 0 0 0 0 20 21 1 0 0 0 0 M END " A pyrazolodiazepinone with pharmacological actions similar to ANTI-ANXIETY AGENTS. It is commonly used in combination with TILETAMINE to obtain immobilization and anesthesia in animals f 9 4 2 0 1 2 1 NA 5 0 InChI=1S/C15H15FN4O/c1-9-13-14(10-6-4-5-7-11(10)16)17-8-12(21)19(2)15(13)20(3)18-9/h4-7H,8H2,1-3H3 CN1N=C(C)C2=C1N(C)C(=O)CN=C2C3=CC=CC=C3F 19 GDSCFOSHSOWNDL-UHFFFAOYSA-N 6136 C21H36CuO4 416.061 5648 0.03 -6.37 1338-02-09 40.13 0 copper naphthenate " -INDIGO-07272214432D 26 25 0 0 0 0 0 0 0 0999 V2000 3.1698 0.4330 0.0000 Cu 0 0 0 0 0 0 0 0 0 0 0 0 -2.8643 -0.5419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5288 0.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7083 0.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2958 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4888 0.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4026 0.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3119 -0.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0263 0.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7408 -0.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4553 0.0205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7408 -1.2170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1563 -0.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5269 2.7923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2414 2.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2414 1.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9558 1.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9558 0.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2414 -0.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2414 -0.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9558 -1.3327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9558 -2.1577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6703 -2.5702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2414 -2.5702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5269 0.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5269 1.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 7 13 1 0 0 0 0 4 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 19 25 1 0 0 0 0 25 26 1 0 0 0 0 16 26 1 0 0 0 0 M CHG 3 1 2 11 -1 23 -1 M END " Fungitrol is Cu naphthenate fungicide normally used to protect fibrous substrates f 0 19 2 0 0 2 8 NA 4 0 InChI=1S/C11H20O2.C10H18O2.Cu/c1-2-9-3-5-10(6-4-9)7-8-11(12)13;1-2-8-3-4-9(7-8)5-6-10(11)12;/h9-10H,2-8H2,1H3,(H,12,13);8-9H,2-7H2,1H3,(H,11,12);/q;;+2/p-2 [Cu++].CCC1CCC(CCC([O-])=O)C1.CCC2CCC(CCC([O-])=O)CC2 13 SEVNKWFHTNVOLD-UHFFFAOYSA-L 3751 2956 6805-41-0 escin Pentacyclic triterpene saponins, biosynthesized from protoaescigenin and barringtogenol, occurring in the seeds of AESCULUS. It inhibits edema formation and decreases vascular fragility. f NA 6142 C30H42O10 562.656 5651 1.56 -3.32 943001-56-7 163.12 1 tigilanol tiglate " -INDIGO-07272214432D 42 46 0 0 1 0 0 0 0 0999 V2000 5.1809 -0.4210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5966 0.2916 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1042 0.9420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8796 0.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5633 1.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8512 -0.1643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5015 -0.6719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0582 -0.3921 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6346 -0.9824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8115 -1.1793 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4138 -1.7432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0422 -1.4773 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3968 -2.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9290 -2.9017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3259 -1.8866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3296 -1.0616 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2103 -0.2453 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9975 -0.4920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4068 -0.0581 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6033 0.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9123 0.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2795 -0.6296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1672 0.7314 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5650 1.2952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7522 2.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4289 2.5706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1499 2.6626 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3605 2.4229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3371 3.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7349 4.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7311 1.3336 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4914 2.1230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0553 2.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8588 2.5381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8157 3.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0122 3.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3795 4.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1399 4.9064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5345 1.1464 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0984 1.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7742 0.3570 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2914 0.9997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 6 0 0 0 8 10 1 0 0 0 0 10 11 1 6 0 0 0 10 12 1 0 0 0 0 12 13 1 6 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 16 15 1 1 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 6 0 0 0 17 19 1 0 0 0 0 19 20 1 6 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 19 23 1 0 0 0 0 23 24 1 1 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 1 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 23 31 1 0 0 0 0 31 32 1 6 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 37 38 1 0 0 0 0 31 39 1 0 0 0 0 39 40 1 1 0 0 0 39 41 1 0 0 0 0 2 41 1 0 0 0 0 17 41 1 0 0 0 0 41 42 1 1 0 0 0 M END " A protein kinase activator with antineoplastic activity; isolated from Fontainea picrosperma f 0 23 7 0 0 3 8 NA 10 4 InChI=1S/C30H42O10/c1-9-13(3)23(33)38-21-16(6)28(36)17-11-15(5)20(32)29(17,37)25(35)27(12-31)22(39-27)18(28)19-26(7,8)30(19,21)40-24(34)14(4)10-2/h9,11,14,16-19,21-22,25,31,35-37H,10,12H2,1-8H3/b13-9+/t14-,16+,17-,18+,19+,21+,22-,25+,27-,28-,29+,30+/m0/s1 [H][C@@]12C=C(C)C(=O)[C@@]1(O)[C@H](O)[C@@]3(CO)O[C@H]3[C@@]4([H])[C@@H]5C(C)(C)[C@]5(OC(=O)[C@@H](C)CC)[C@H](OC(=O)C(\C)=C\C)[C@@H](C)[C@]24O 25 YLQZMOUMDYVSQR-FOWZUWBHSA-N 6144 C18H12F6N6O 442.325 5653 3.57 -5 1392136-43-4 84.73 0 verdinexor " -INDIGO-07272214432D 31 33 0 0 0 0 0 0 0 0999 V2000 -1.3222 -0.8866 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0203 -2.0136 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1953 -0.5846 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 -1.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 -1.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 -2.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 -2.9491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 -2.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 -3.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4886 -4.2590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2337 -5.0437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4087 -5.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1537 -4.2590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7186 -5.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5391 -5.6249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8746 -4.8712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3897 -4.2037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 -4.7849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0307 -4.0313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8512 -3.9450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1867 -3.1914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0072 -3.1051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4921 -3.7726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1566 -4.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3361 -4.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2501 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9646 -0.8866 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6626 -2.0136 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8376 -0.5846 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 9 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 11 15 4 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 22 27 4 0 0 0 0 7 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 M END " A selective inhibitor of nuclear export f 13 2 3 0 6 1 7 NA 7 2 InChI=1S/C18H12F6N6O/c19-17(20,21)12-7-11(8-13(9-12)18(22,23)24)16-26-10-30(29-16)6-4-15(31)28-27-14-3-1-2-5-25-14/h1-10H,(H,25,27)(H,28,31)/b6-4- FC(F)(F)C1=CC(=CC(=C1)C2=NN(C=N2)\C=C/C(=O)NNC3=NC=CC=C3)C(F)(F)F 19 OPAKEJZFFCECPN-XQRVVYSFSA-N 6141 BrK 119.002 5650 -1.32 7758-02-03 0 potassium bromide " -INDIGO-07272214432D 2 0 0 0 0 0 0 0 0 0999 V2000 0.8250 0.0000 0.0000 K 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 M CHG 2 1 1 2 -1 M END " f 0 0 0 0 1 0 0 NA 0 0 InChI=1S/BrH.K/h1H;/q;+1/p-1 [K+].[Br-] 0 IOLCXVTUBQKXJR-UHFFFAOYSA-M 6145 C15H19N3OS 289.4 5654 1.7 -2.53 54400-59-8 44.7 0 butamisole " -INDIGO-07272214432D 20 22 0 0 1 0 0 0 0 0999 V2000 -3.7529 -2.3984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9279 -2.3984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5154 -3.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5154 -1.6839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9279 -0.9694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6904 -1.6839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2779 -0.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6904 -0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2779 0.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4529 0.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0404 -0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4529 -0.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7846 -0.2549 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2695 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 0.1576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8388 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3237 -0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8388 -0.9224 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2695 -0.9224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 13 11 1 1 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 15 19 1 0 0 0 0 19 20 2 0 0 0 0 13 20 1 0 0 0 0 M END " f 6 7 2 0 0 2 3 NA 4 1 InChI=1S/C15H19N3OS/c1-10(2)14(19)16-12-5-3-4-11(8-12)13-9-18-6-7-20-15(18)17-13/h3-5,8,10,13H,6-7,9H2,1-2H3,(H,16,19)/t13-/m1/s1 CC(C)C(=O)NC1=CC=CC(=C1)[C@H]2CN3CCSC3=N2 17 YWDWYOALXURQPZ-CYBMUJFWSA-N 6146 C14H14N4O2S 302.35 5655 3.17 -4.16 26097-80-3 79.9 0 cambendazole -bendazole " -INDIGO-07272214432D 21 23 0 0 0 0 0 0 0 0999 V2000 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3570 -0.9826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8419 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3570 -2.3174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6669 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1518 -0.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9364 -1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.9364 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1518 -2.3174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 11 15 4 0 0 0 0 15 16 4 0 0 0 0 8 16 4 0 0 0 0 13 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 17 21 4 0 0 0 0 M STY 1 1 DAT M SLB 1 1 1 M SAL 1 1 14 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DA ALL 1 1 M SED 1 IMPL_H1 M END " A nematocide effective against variety of gastrointestinal parasites in cattle, sheep, and horses f 10 3 1 0 0 1 4 NA 6 2 InChI=1S/C14H14N4O2S/c1-8(2)20-14(19)16-9-3-4-10-11(5-9)18-13(17-10)12-6-21-7-15-12/h3-8H,1-2H3,(H,16,19)(H,17,18) CC(C)OC(=O)NC1=CC=C2N=C(NC2=C1)C3=CSC=N3 16 QZWHWHNCPFEXLL-UHFFFAOYSA-N 6147 C28H35N5O4 505.619 5656 2.7 -4.4 193273-66-4 117.33 1 capromorelin -morelin " -INDIGO-07272214432D 37 40 0 0 1 0 0 0 0 0999 V2000 -2.1190 -1.1952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7065 -0.4807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0420 0.2730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0470 -0.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7066 0.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7929 1.0836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5164 1.3065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2140 0.9343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1278 0.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3741 -0.2218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8860 -0.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3340 -1.0076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4454 1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2704 0.1105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 6 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 11 16 4 0 0 0 0 9 17 1 0 0 0 0 2 17 1 0 0 0 0 17 18 2 0 0 0 0 7 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 25 30 4 0 0 0 0 21 31 1 1 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 M END " A growth hormone secretagogue f 12 12 4 0 0 4 9 NA 9 2 InChI=1S/C28H35N5O4/c1-27(2,29)25(35)30-22(18-37-17-21-12-8-5-9-13-21)24(34)33-15-14-23-28(19-33,26(36)32(3)31-23)16-20-10-6-4-7-11-20/h4-13,22H,14-19,29H2,1-3H3,(H,30,35)/t22-,28-/m1/s1 CN1N=C2CCN(C[C@@]2(CC3=CC=CC=C3)C1=O)C(=O)[C@@H](COCC4=CC=CC=C4)NC(=O)C(C)(C)N 26 KVLLHLWBPNCVNR-SKCUWOTOSA-N 6148 C11H10N4O4 262.225 5657 -1.84 -3.18 6804-07-05 104.57 0 carbadox -dox " -INDIGO-07272214432D 19 20 0 0 0 0 0 0 0 0999 V2000 -5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 6 5 1 4 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 9 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 11 16 4 0 0 0 0 12 17 4 0 0 0 0 17 18 1 0 0 0 0 17 19 4 0 0 0 0 8 19 4 0 0 0 0 M CHG 4 9 1 10 -1 17 1 18 -1 M END " An antibacterial agent that has been used in veterinary practice for treating swine dysentery and enteritis and for promoting growth. However, its use has been prohibited in the UK following reports of carcinogenicity and mutagenicity. (From Martindale, The Extra Pharmacopoeia, 30th ed, p125) f 8 1 2 0 0 2 3 NA 8 1 InChI=1S/C11H10N4O4/c1-19-11(16)13-12-6-8-7-14(17)9-4-2-3-5-10(9)15(8)18/h2-7H,1H3,(H,13,16) COC(=O)NN=CC1=[N+]([O-])C2=C(C=CC=C2)[N+]([O-])=C1 13 OVGGLBAWFMIPPY-UHFFFAOYSA-N 4160 4431 9005-35-0 calcium alginate Salts and esters of ALGINIC ACID that are used as HYDROGELS; DENTAL IMPRESSION MATERIALS, and as absorbent materials for surgical dressings (BANDAGES, HYDROCOLLOID). They are also used to manufacture MICROSPHERES and NANOPARTICLES for DIAGNOSTIC REAGENT KITS and DRUG DELIVERY SYSTEMS. f NA 6152 C57H104O9 933.45 5661 12 -7.41 8001-79-4 139.59 2 castor oil " -INDIGO-07272214432D 66 65 0 0 0 0 0 0 0 0999 V2000 7.3737 -3.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0882 -3.8447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0882 -4.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8026 -5.0822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8026 -5.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5171 -6.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2316 -5.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2316 -5.0822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9461 -6.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9461 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6605 -7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3750 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0895 -7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8039 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5184 -7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2329 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9474 -7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6618 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3763 -7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3763 -8.3822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0908 -7.1447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8052 -7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5197 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2342 -7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9487 -7.1447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.6631 -7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6631 -8.3822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3776 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0921 -7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8065 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5210 -7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2355 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9499 -7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6644 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3789 -7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0934 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0934 -6.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8078 -5.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8078 -5.0822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.5223 -6.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2368 -5.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9512 -6.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6657 -5.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3802 -6.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0947 -5.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5197 -6.3197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2342 -5.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9487 -6.3197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2342 -5.0822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9487 -4.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9487 -3.8447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6631 -3.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6631 -2.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3776 -2.1947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3776 -1.3697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0921 -0.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0921 -0.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3776 0.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3776 1.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0921 1.5178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.6631 1.5178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6631 2.3428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9487 2.7553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9487 3.5803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2342 3.9928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2342 4.8178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 23 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 59 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 M END " f 0 48 9 0 0 3 53 NA 9 3 InChI=1S/C57H104O9/c1-4-7-10-31-40-51(58)43-34-25-19-13-16-22-28-37-46-55(61)64-49-54(66-57(63)48-39-30-24-18-15-21-27-36-45-53(60)42-33-12-9-6-3)50-65-56(62)47-38-29-23-17-14-20-26-35-44-52(59)41-32-11-8-5-2/h25-27,34-36,51-54,58-60H,4-24,28-33,37-50H2,1-3H3/b34-25-,35-26-,36-27- CCCCCCC(O)C\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/CC(O)CCCCCC)OC(=O)CCCCCCC\C=C/CC(O)CCCCCC 6 ZEMPKEQAKRGZGQ-AAKVHIHISA-N 6153 C17H19N5O6S2 453.49 5662 -0.21 -3.4 234096-34-5 156.44 1 cefovecin cef- " -INDIGO-07272214432D 31 34 0 0 1 0 0 0 0 0999 V2000 1.4769 0.6459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6905 -0.1510 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4049 0.2615 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1194 -0.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1194 -0.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8339 -1.3885 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5875 -1.0529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1396 -1.6660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7271 -2.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9201 -2.2090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 -1.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6905 -0.9760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8655 -0.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2821 -1.5593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8655 -0.1510 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2821 0.4324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5148 0.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7283 -0.5780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0982 0.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8846 1.5991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0877 1.8126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1258 2.6095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8950 0.5887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1907 -0.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0146 -0.1383 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2281 0.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9983 0.9542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5362 1.1079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 -2.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6905 -2.6260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1194 -2.6260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 5 1 6 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 5 11 2 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 1 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 19 23 1 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 1 0 0 0 0 26 28 4 0 0 0 0 23 28 4 0 0 0 0 11 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 M END " f 3 8 6 0 0 4 6 NA 11 3 InChI=1S/C17H19N5O6S2/c1-27-21-10(8-6-30-17(18)19-8)13(23)20-11-14(24)22-12(16(25)26)7(5-29-15(11)22)9-3-2-4-28-9/h6,9,11,15H,2-5H2,1H3,(H2,18,19)(H,20,23)(H,25,26)/b21-10-/t9-,11+,15+/m0/s1 [H][C@]12SCC([C@@H]3CCCO3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C4=CSC(N)=N4)C(O)=O 24 ZJGQFXVQDVCVOK-QFKLAVHZSA-N 6154 C19H17N5O7S3 523.55 5663 1.19 -3.7 80370-57-6 177.42 2 ceftiofur cef- " -INDIGO-07272214432D 35 38 0 0 1 0 0 0 0 0999 V2000 1.4769 0.6459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6905 -0.1510 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4049 0.2615 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1194 -0.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1194 -0.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8339 -1.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8339 -2.2135 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5483 -2.6260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2628 -2.2135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5483 -3.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2158 -3.9359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9608 -4.7205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1358 -4.7205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8809 -3.9359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 -1.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6905 -0.9760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8655 -0.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2821 -1.5593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8655 -0.1510 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2821 0.4324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5148 0.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7283 -0.5780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0982 0.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8846 1.5991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0877 1.8126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1258 2.6095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8950 0.5887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1907 -0.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0146 -0.1383 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2281 0.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9983 0.9542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5362 1.1079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 -2.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6905 -2.6260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1194 -2.6260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 10 14 4 0 0 0 0 5 15 2 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 2 19 1 0 0 0 0 19 20 1 1 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 23 27 1 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 1 0 0 0 0 30 32 4 0 0 0 0 27 32 4 0 0 0 0 15 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 M END " f 7 5 7 0 0 5 9 NA 12 3 InChI=1S/C19H17N5O7S3/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28)/b23-11-/t12-,16-/m1/s1 [H][C@]12SCC(CSC(=O)C3=CC=CO3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C4=CSC(N)=N4)C(O)=O 25 ZBHXIWJRIFEVQY-IHMPYVIRSA-N 5806 C15H19Cl2N3O4 376.23 5496 2.54 -2.72 176161-24-3 99.77 0 maribavir -vir " -INDIGO-04012211542D 24 26 0 0 1 0 0 0 0 0999 V2000 -0.1712 0.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 -0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -2.1500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3687 -2.8174 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8838 -3.4849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0992 -3.2299 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0992 -2.4049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5683 -3.7149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3220 -3.3793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -4.2695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1937 -2.8174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 -1.5229 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 0.1271 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 12 13 4 0 0 0 0 5 13 4 0 0 0 0 14 13 1 6 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 14 18 1 0 0 0 0 17 19 1 6 0 0 0 19 20 1 0 0 0 0 16 21 1 1 0 0 0 15 22 1 1 0 0 0 10 23 1 0 0 0 0 9 24 1 0 0 0 0 M END " Livtencity is an antiviral drug against human cytomegalovirus. The antiviral activity of maribavir is mediated by competitive inhibition of the protein kinase activity of human CMV enzyme pUL97, which results in inhibition of the phosphorylation of proteins. Maribavir inhibited wildtype pUL97 protein kinase in a biochemical assay with an IC50 value of 0.003 microM. f 7 8 0 0 2 0 4 NA 7 4 InChI=1S/C15H19Cl2N3O4/c1-6(2)18-15-19-9-3-7(16)8(17)4-10(9)20(15)14-13(23)12(22)11(5-21)24-14/h3-4,6,11-14,21-23H,5H2,1-2H3,(H,18,19)/t11-,12-,13-,14-/m0/s1 CC(C)NC1=NC2=CC(=C(C=C2N1[C@@H]3[C@H]([C@H]([C@@H](O3)CO)O)O)Cl)Cl 15 KJFBVJALEQWJBS-XUXIUFHCSA-N ONP 5912 C14H21N5O2S 323.42 5504 2.54 -2.89 1622902-68-4 90.98 0 abrocitinib -citinib " -INDIGO-04012211542D 22 24 0 0 0 0 0 0 0 0999 V2000 -2.0183 2.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3038 3.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5894 2.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1251 3.0584 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5376 2.3439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2874 3.7728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8396 3.4709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5540 3.0584 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3509 3.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7676 2.2615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 1.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2949 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 -0.2549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 8 7 1 1 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 8 11 1 0 0 0 0 10 12 1 1 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 14 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 18 22 4 0 0 0 0 M STY 1 1 DAT M SLB 1 1 1 M SAL 1 1 22 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DA ALL 1 1 M SED 1 IMPL_H1 M END " Abrocitinib is a Janus kinase (JAK)1 inhibitor. JAKs phosphorylate and activate Signal Transducers and Activators of Transcription (STATs) which modulate intracellular activity including gene expression. Inhibition of JAK1 modulates the signalling pathways by preventing the phosphorylation and activation of STATs. It is used for treating adults with moderate to severe atopic dermatitis (also known as eczema, when the skin is itchy, red and dry). f 6 8 0 0 0 0 5 NA 7 2 InChI=1/C14H21N5O2S/c1-3-6-22(20,21)18-10-7-11(8-10)19(2)14-12-4-5-15-13(12)16-9-17-14/h4-5,9-11,18H,3,6-8H2,1-2H3,(H,15,16,17)/t10-,11+ CCCS(=O)(=O)N[C@H]1C[C@H](C1)N(C)C1=NC=NC2=C1C=CN2 16 IUEWXNHSKRWHDY-PHIMTYICNA-N ONP 4738 4965 615258-40-7 denosumab 2 -umab A humanized monoclonal antibody and an inhibitor of the RANK LIGAND, which regulates OSTEOCLAST differentiation and bone remodeling. It is used as a BONE DENSITY CONSERVATION AGENT in the treatment of OSTEOPOROSIS. f NA 2 4739 4966 815610-63-0 ustekinumab 3 -umab A humanized monoclonal antibody that binds to IL-12 and IL-23 and is used as a DERMATOLOGIC AGENT in the treatment of patients with plaque PSORIASIS who have not responded to other therapies. f NA 1 4740 4967 476181-74-5 golimumab 3 -umab Golimumab plus MTX effectively reduces the signs and symptoms of RA and is generally well tolerated in patients with an inadequate response to MTX. f NA 2 4748 4974 170277-31-3 infliximab 4 -ximab Infliximab products neutralize the biological activity of TNF-alpha by binding with high affinity to the soluble and transmembrane forms of TNF-alpha and inhibit binding of TNF-alpha with its receptors. Infliximab products do not neutralize TNF-beta (lymphotoxin-alpha), a related cytokine that utilizes the same receptors as TNF-alpha. Biological activities attributed to TNF-alpha include: induction of pro-inflammatory cytokines such as interleukins (IL) 1 and 6, enhancement of leukocyte migration by increasing endothelial layer permeability and expression of adhesion molecules by endothelial cells and leukocytes, activation of neutrophil and eosinophil functional activity, induction of acute phase reactants and other liver proteins, as well as tissue degrading enzymes produced by synoviocytes and/or chondrocytes. Cells expressing transmembrane TNF-alpha bound by infliximab products can be lysed in vitro or in vivo. Infliximab products inhibit the functional activity of TNF-alpha in a wide variety of in vitro bioassays utilizing human fibroblasts, endothelial cells, neutrophils, B and T-lymphocytes and epithelial cells. The relationship of these biological response markers to the mechanism(s) by which infliximab products exert their clinical effects is unknown. Anti-TNF-alpha antibodies reduce disease activity in the cotton-top tamarin colitis model, and decrease synovitis and joint erosions in a murine model of collagen-induced arthritis. Infliximab products prevent disease in transgenic mice that develop polyarthritis as a result of constitutive expression of human TNF-alpha, and when administered after disease onset, allow eroded joints to heal. f NA 4 4119 4391 54391-57-0 chondroitin sulfate-iron complex f NA 4625 4859 8001-59-0 creosote A greasy substance with a smoky odor and burned taste created by high temperature treatment of BEECH and other WOOD; COAL TAR; or resin of the CREOSOTE BUSH. It contains CRESOLS and POLYCYCLIC AROMATIC HYDROCARBONS which are CARCINOGENS. It has been widely used as wood preservative and in PESTICIDES and had former use medicinally in DISINFECTANTS; LAXATIVES; and DERMATOLOGIC AGENTS. f NA 4676 4905 222716-86-1 pegaptanib 1 -apt- a pegylated modified oligonucleotide that binds with high specificity and affinity to extracellular Vascular Endothelial Growth Factor (VEGF165) inhibiting its activity, VEGF is a secreted protein that induces angiogenesis, vascular permeability and inflammation, all of which are thought to contribute to the progression of the neovascular (wet) form of AMD f NA 1 4713 4940 179045-86-4 basiliximab 2 -ximab Basiliximab functions as an IL-2 receptor antagonist by binding with high affinity to the alpha chain of the high affinity IL-2 receptor complex and inhibiting IL-2 binding. Basiliximab is specifically targeted against IL-2Ralpha, which is selectively expressed on the surface of activated T-lymphocytes. This specific high affinity binding of basiliximab to IL-2Ralpha competitively inhibits IL-2-mediated activation of lymphocytes, a critical pathway in the cellular immune response involved in allograft rejection. f NA 1 4756 4982 943609-66-3 vedolizumab 1 -zumab a humanized monoclonal antibody that targets the 4beta7 integrin exclusively, and modulates inflammation in the gastrointestinal tract f NA 1 4757 4983 949142-50-1 obinutuzumab 1 -zumab anti-CD20 mAb for treating B-cell lymphoid cancers f NA 1 4768 4994 134774-45-1 rasburicase 2 -ase a recombinant form of enzyme that degrades uric acid to allantoin just downstream of xanthine oxidase; used to treat hyperuricaemia f NA 1 4775 5000 1256937-27-5 evolocumab 6 -umab Evolocumab is a human monoclonal IgG2 directed against human proprotein convertase subtilisin kexin 9 (PCSK9). Evolocumab binds to PCSK9 and inhibits circulating PCSK9 from binding to the low density lipoprotein (LDL) receptor (LDLR), preventing PCSK9-mediated LDLR degradation and permitting LDLR to recycle back to the liver cell surface. By inhibiting the binding of PCSK9 to LDLR, evolocumab increases the number of LDLRs available to clear LDL from the blood, thereby lowering LDL-C levels. f NA 2 4841 5061 196078-29-2 mepolizumab 2 -zumab Mepolizumab is an interleukin-5 antagonist (IgG1 kappa). IL-5 is the major cytokine responsible for the growth and differentiation, recruitment, activation, and survival of eosinophils. Mepolizumab binds to IL-5 with a dissociation constant of 100 pM, inhibiting the bioactivity of IL-5 by blocking its binding to the alpha chain of the IL-5 receptor complex expressed on the eosinophil cell surface. f NA 1 4843 5063 945721-28-8 daratumumab 2 -umab Daratumumab is an IgG1k human monoclonal antibody (mAb) that binds to CD38 and inhibits the growth of CD38 expressing tumor cells by inducing apoptosis directly through Fc mediated cross linking as well as by immune-mediated tumor cell lysis through complement dependent cytotoxicity (CDC), antibody dependent cell mediated cytotoxicity (ADCC) and antibody dependent cellular phagocytosis (ADCP). f NA 2 468 C2HBrClF3 197.38 1356 2.46 -1.71 151-67-7 0 halothane -flurane " -INDIGO-08151712092D 7 6 0 0 0 0 0 0 0 0999 V2000 1.6500 1.4289 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 1.1270 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 0.3020 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.7145 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 M END " A nonflammable, halogenated, hydrocarbon anesthetic that provides relatively rapid induction with little or no excitement. Analgesia may not be adequate. NITROUS OXIDE is often given concomitantly. Because halothane may not produce sufficient muscle relaxation, supplemental neuromuscular blocking agents may be required. (From AMA Drug Evaluations Annual, 1994, p178) f 0 2 0 0 5 0 1 NA 0 0 InChI=1S/C2HBrClF3/c3-1(4)2(5,6)7/h1H FC(F)(F)C(Cl)Br 0 BCQZXOMGPXTTIC-UHFFFAOYSA-N OFM 497 C12H30N2 202.385 1366 -9.09 -7.09 60-26-4 0 hexamethonium -ium " -INDIGO-08151712092D 14 13 0 0 0 0 0 0 0 0999 V2000 1.7883 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -1.5630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 M CHG 2 2 1 11 1 M END " A nicotinic cholinergic antagonist often referred to as the prototypical ganglionic blocker. It is poorly absorbed from the gastrointestinal tract and does not cross the blood-brain barrier. It has been used for a variety of therapeutic purposes including hypertension but, like the other ganglionic blockers, it has been replaced by more specific drugs for most purposes, although it is widely used a research tool. f 0 12 0 0 0 0 7 NA 2 0 InChI=1S/C12H30N2/c1-13(2,3)11-9-7-8-10-12-14(4,5)6/h7-12H2,1-6H3/q+2 C[N+](C)(C)CCCCCC[N+](C)(C)C 0 VZJFGSRCJCXDSG-UHFFFAOYSA-N 5781 5474 1326232-46-5 anifrolumab -lumab " Mrv2114 11052110080D 0 0 0 0 0 999 V3000 M V30 BEGIN CTAB M V30 COUNTS 0 0 0 0 0 M V30 BEGIN ATOM M V30 END ATOM M V30 END CTAB M END " Anifrolumab-fnia is a human IgG1kappa monoclonal antibody that binds to subunit 1 of the type I interferon receptor (IFNAR) with high specificity and affinity. This binding inhibits type I IFN signaling, thereby blocking the biologic activity of type I IFNs. Anifrolumab-fnia also induces the internalization of IFNAR1, thereby reducing the levels of cell surface IFNAR1 available for receptor assembly. Blockade of receptor mediated type I IFN signaling inhibits IFN responsive gene expression as well as downstream inflammatory and immunological processes. Inhibition of type I IFN blocks plasma cell differentiation and normalizes peripheral T-cell subsets. Type I IFNs play a role in the pathogenesis of SLE. Approximately 60-80% of adult patients with active SLE express elevated levels of type I IFN inducible genes. f NA 5782 5475 1802558-87-7 avalglucosidase alfa -ase " Mrv2114 11052110560D 0 0 0 0 0 999 V3000 M V30 BEGIN CTAB M V30 COUNTS 0 0 0 0 0 M V30 BEGIN ATOM M V30 END ATOM M V30 END CTAB M END " Avalglucosidase alfa-ngpt provides an exogenous source of GAA. The M6P on avalglucosidase alfa-ngpt mediates binding to M6P receptors on the cell surface with high affinity. After binding, it is internalized and transported into lysosomes where it undergoes proteolytic cleavage that results in increased GAA enzymatic activity. Avalglucosidase alfa-ngpt then exerts enzymatic activity in cleaving glycogen. f NA 5783 5476 1934255-39-6 lonapegsomatropin som- " Mrv2114 11052113260D 0 0 0 0 0 999 V3000 M V30 BEGIN CTAB M V30 COUNTS 0 0 0 0 0 M V30 BEGIN ATOM M V30 END ATOM M V30 END CTAB M END " Lonapegsomatropin is a pegylated human growth hormone (somatropin) for once-weekly subcutaneous injection. Somatropin binds to the growth hormone (GH) receptor in the cell membrane of target cells resulting in intracellular signal transduction and a host of pharmacodynamic effects. Somatropin has direct tissue and metabolic effects, and indirect effects mediated by insulin-like growth factor-1 (IGF-1), including stimulation of chondrocyte differentiation and proliferation, stimulation of hepatic glucose output, protein synthesis and lipolysis. Somatropin stimulates skeletal growth in pediatric patients with growth hormone deficiency (GHD) as a result of effects on the growth plates (epiphyses) of long bones. f NA 808 C4F10 238.028 3999 3.59 -3.69 355-25-9 0 perflubutane perflu- " -INDIGO-08151712092D 14 13 0 0 0 0 0 0 0 0999 V2000 0.3585 -1.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -1.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -1.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7702 -0.7374 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 -0.7374 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -1.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 -2.5790 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7702 -2.5790 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7883 -1.4524 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4851 -2.5790 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6596 -2.5790 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -1.8641 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4851 -0.7374 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6596 -0.7374 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 M END " component of the echo contrast agent, BR14, which consists of perfluorobutane gas microbubbles f 0 4 0 0 10 0 3 NA 0 0 InChI=1S/C4F10/c5-1(6,3(9,10)11)2(7,8)4(12,13)14 FC(F)(F)C(F)(F)C(F)(F)C(F)(F)F 0 KAVGMUDTWQVPDF-UHFFFAOYSA-N 4931 5148 129069-19-8 poractant alfa 1 Endogenous pulmonary surfactant (isolated from porcine lungs) reduces surface tension at the air-liquid interface of the alveoli during ventilation and stabilizes the alveoli against collapse at resting transpulmonary pressures. A deficiency of pulmonary surfactant in preterm infants results in Respiratory Distress Syndrome (RDS) characterized by poor lung expansion, inadequate gas exchange, and a gradual collapse of the lungs (atelectasis). f NA 1 5220 5316 1578199-75-3 galcanezumab 3 -umab Galcanezumab-gnlm is a humanized monoclonal antibody that binds to calcitonin gene-related peptide (CGRP) ligand and blocks its binding to the receptor. f NA 1 5760 5454 2423948-94-9 etesevimab -imab " Mrv2001 06072115020D 0 0 0 0 0 999 V3000 M V30 BEGIN CTAB M V30 COUNTS 0 0 0 0 0 M V30 BEGIN ATOM M V30 END ATOM M V30 END CTAB M END " FDA issued an Emergency Use Authorization (EUA) for etesevimab and bamlanivimab on February 9, 2021 that permits combined use of the drugs for the treatment of mild to moderate COVID-19. The EUA of bamlanivimab ALONE was revoked by FDA but the use of bamlanivimab in a combined regimen with etesevimab remains unchanged. Etesevimab is a recombinant neutralizing human IgG1kappa mAb to the spike protein of SARS-CoV-2, with amino acid substitutions in the Fc region (L234A, L235A) to reduce effector function. Etesevimab binds the spike protein and blocks spike protein attachment to the human ACE2 receptor with an IC50value of 0.32 nM (0.046 μg/mL). Bamlanivimab and etesevimab bind to different but overlapping epitopes in the receptor binding domain (RBD) of the S-protein. Using both antibodies together is expected to reduce the risk of viral resistance. f NA 5761 5455 casirivimab casirivimab -imab " Mrv2001 06072115310D 0 0 0 0 0 999 V3000 M V30 BEGIN CTAB M V30 COUNTS 0 0 0 0 0 M V30 BEGIN ATOM M V30 END ATOM M V30 END CTAB M END " Casirivimab with imdevimab to be administered together is authorized for use under an EUA for the treatment of mild to moderate COVID-19 in adults and pediatric patients (12 years of age and older weighing at least 40 kg) with positive results of direct SARS-CoV-2 viral testing, and who are at high risk for progressing to severe COVID-19 and/or hospitalization. Casirivimab(IgG1kappa) and imdevimab (IgG1lambda) are two recombinant human mAbs which are unmodified in the Fc regions. Casirivimab and imdevimab bind to non-overlapping epitopes of the spike protein receptor binding domain (RBD) of SARS-CoV-2. Casirivimab, imdevimab and casirivimab and imdevimab together blocked RBD binding to the human ACE2 receptor with IC50 values of 56.4 pM, 165 pM and 81.8 pM, respectively. f NA 5464 5363 1531589-13-5 brolucizumab 1 -zumab Brolucizumab-dbll is a humanized monoclonal single-chain Fv (scFv) antibody fragmentand a human VEGF inhibitor. Brolucizumab binds to the three major isoforms of VEGF-A (e.g., VEGF110, VEGF121, and VEGF165), thereby preventing interaction with receptors VEGFR-1 and VEGFR-2. By inhibiting VEGF-A, brolucizumab suppresses endothelial cell proliferation, neovascularization, and vascular permeability. f NA 1 5762 5456 2415933-40-1 imdevimab -imab " Mrv2001 06292112040D 0 0 0 0 0 999 V3000 M V30 BEGIN CTAB M V30 COUNTS 0 0 0 0 0 M V30 BEGIN ATOM M V30 END ATOM M V30 END CTAB M END " Imdevimab with casirivimab to be administered together is authorized for use under an EUA for the treatment of mild to moderate COVID-19 in adults and pediatric patients (12 years of age and older weighing at least 40 kg) with positive results of direct SARS-CoV-2 viral testing, and who are at high risk for progressing to severe COVID-19 and/or hospitalization. Casirivimab(IgG1kappa) and imdevimab (IgG1lambda) are two recombinant human mAbs which are unmodified in the Fc regions. Casirivimab and imdevimab bind to non-overlapping epitopes of the spike protein receptor binding domain (RBD) of SARS-CoV-2. Casirivimab, imdevimab and casirivimab and imdevimab together blocked RBD binding to the human ACE2 receptor with IC50 values of 56.4 pM, 165 pM and 81.8 pM, respectively. f NA 5763 5457 2019171-69-6 pegcetacoplan " Mrv2001 06292113190D 0 0 0 0 0 999 V3000 M V30 BEGIN CTAB M V30 COUNTS 0 0 0 0 0 M V30 BEGIN ATOM M V30 END ATOM M V30 END CTAB M END " Pegcetacoplan binds to complement protein C3 and its activation fragment C3b, thereby regulating the cleavage of C3 and the generation of downstream effectors of complement activation. In PNH, extravascular hemolysis (EVH) is facilitated by C3b opsonization while intravascular hemolysis (IVH) is mediated by the downstream membrane attack complex (MAC). Pegcetacoplan acts proximally in the complement cascade controlling both C3b-mediated EVH and terminal complement-mediated IVH. f NA 6140 5649 1708936-80-4 frunevetmab -vetmab " Mrv2114 07272211420D 0 0 0 0 0 999 V3000 M V30 BEGIN CTAB M V30 COUNTS 0 0 0 0 0 M V30 BEGIN ATOM M V30 END ATOM M V30 END CTAB M END " f NA 5913 5505 2423014-07-5 sotrovimab -vimab " Mrv2114 03142215330D 0 0 0 0 0 999 V3000 M V30 BEGIN CTAB M V30 COUNTS 0 0 0 0 0 M V30 BEGIN ATOM M V30 END ATOM M V30 END CTAB M END " Sotrovimab is a human IgG1 mAb that binds to a highly conserved epitope on the spike protein receptor binding domain of SARS-CoV-2. f NA 2375 C14H20Cl4N2 358.13 598 -1.93 -9.01 69-27-2 0 chlorisondamine " -INDIGO-08151712102D 20 21 0 0 0 0 0 0 0 0999 V2000 -1.7851 -4.0370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -3.2120 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -1.5620 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -0.7370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 M CHG 2 11 1 17 1 M END " A nicotinic antagonist used primarily as a ganglionic blocker in animal research. It has been used as an antihypertensive agent but has been supplanted by more specific drugs in most clinical applications. f 6 8 0 0 4 0 3 NA 2 0 InChI=1S/C14H20Cl4N2/c1-19(2,3)5-6-20(4)7-9-10(8-20)12(16)14(18)13(17)11(9)15/h5-8H2,1-4H3/q+2 C[N+](C)(C)CC[N+]1(C)CC2=C(C1)C(Cl)=C(Cl)C(Cl)=C2Cl 10 IXWDUZLHWJKVPX-UHFFFAOYSA-N 2405 C25H46N 360.649 3078 5.3 -8.07 122-18-9 1 cetalkonium chloride " -INDIGO-08151712102D 26 26 0 0 0 0 0 0 0 0999 V2000 -5.0064 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2915 -1.1492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7213 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5745 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2915 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5745 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4342 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7213 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1511 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4342 -2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1511 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5745 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2894 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0044 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7193 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4342 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1491 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M CHG 1 2 1 M END " f 6 19 0 0 0 0 17 NA 1 0 InChI=1S/C25H46N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25/h17-19,21-22H,4-16,20,23-24H2,1-3H3/q+1 CCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1 6 QDYLMAYUEZBUFO-UHFFFAOYSA-N 2661 C21H38N 304.541 3017 3.18 -7.85 139-07-1 0 benzalkonium 2288 " -INDIGO-08151712102D 22 22 0 0 0 0 0 0 0 0999 V2000 -3.5745 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -1.1492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2915 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0043 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2915 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7213 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0043 -2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7213 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5745 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2894 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0043 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7193 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 M CHG 1 2 1 M END " A mixture of alkylbenzyldimethylammonium compounds. It is a bactericidal quaternary ammonium detergent used topically in medicaments, deodorants, mouthwashes, as a surgical antiseptic, and as a as preservative and emulsifier in drugs and cosmetics. f 6 15 0 0 0 0 13 NA 1 0 InChI=1S/C21H38N/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21/h13-15,17-18H,4-12,16,19-20H2,1-3H3/q+1 CCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1 6 2094 CYDRXTMLKJDRQH-UHFFFAOYSA-N 3317 C36H42N2 502.745 1365 -1.19 -9.44 317-52-2 1 hexafluronium " -INDIGO-08151712112D 38 43 0 0 0 0 0 0 0 0999 V2000 -2.5016 -3.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6429 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6429 -1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.6234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -3.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -6.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -6.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6429 -4.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6429 -5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 21 2 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 28 32 2 0 0 0 0 29 31 1 0 0 0 0 29 33 1 0 0 0 0 30 34 2 0 0 0 0 31 35 2 0 0 0 0 32 36 1 0 0 0 0 33 37 2 0 0 0 0 34 37 1 0 0 0 0 35 38 1 0 0 0 0 36 38 2 0 0 0 0 M CHG 2 1 1 23 1 M END " curarimimetic agent for use with succinylcholine; muscle relaxant; structure; RN given refers to parent cpd f 24 12 0 0 0 0 9 NA 2 0 InChI=1S/C36H42N2/c1-37(2,35-31-21-11-7-17-27(31)28-18-8-12-22-32(28)35)25-15-5-6-16-26-38(3,4)36-33-23-13-9-19-29(33)30-20-10-14-24-34(30)36/h7-14,17-24,35-36H,5-6,15-16,25-26H2,1-4H3/q+2 C[N+](C)(CCCCCC[N+](C)(C)C1C2=CC=CC=C2C2=C1C=CC=C2)C1C2=CC=CC=C2C2=C1C=CC=C2 30 HDZAQYPYABGTCL-UHFFFAOYSA-N OFM 5342 5336 1262449-58-0 andexanet alfa 2 Andexanet alfa is a recombinant form of human FXa protein that has been modified to lack FXa enzymatic activity. The active site serine was substituted with alanine, rendering the molecule unable to cleave and activate prothrombin, and the gamma-carboxyglutamic acid (Gla) domain was removed to eliminate the ability of the protein to assemble into the prothrombinase complex, thus removing any anti-coagulant effects. Andexanet alfa is a specific reversal agent for FXa inhibitors. The predominant mechanism of action is the binding and sequestration of the FXa inhibitor, although there may be a minor contribution from the inhibition of tissue factor pathway inhibitor (TFPI) activity through binding to TFPI. The interaction between andexanet alfa and TFPI has not been fully characterized. Andexanet alfa binds direct FXa inhibitors with high affinity, making them unavailable to exert their anticoagulant effects f NA 1 5343 5337 1612838-76-2 risankizumab 1 -zumab Skyrizi is a medicine used to treat plaque psoriasis, a disease causing red, scaly patches on the skin. Indicated for the treatment of moderate-to-severe plaque psoriasis in adults who are candidates for systemic therapy or phototherapy f NA 1 3402 C40H56 536.888 345 12 -6.14 7235-40-7 2 betacarotene 17 -arotene " -INDIGO-08151712112D 40 41 0 0 0 0 0 0 0 0999 V2000 -6.0723 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3583 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7863 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6442 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5003 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7863 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9302 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6442 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7863 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9136 -1.2582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2144 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0723 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5003 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2141 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2144 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0721 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7840 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4981 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7840 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2121 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9261 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6401 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6401 -3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7822 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4983 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7822 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2123 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0871 -3.0975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2123 -1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4983 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2123 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 11 15 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 33 37 1 0 0 0 0 34 38 1 0 0 0 0 34 39 1 0 0 0 0 37 40 1 0 0 0 0 39 40 1 0 0 0 0 M END " A carotenoid that is a precursor of VITAMIN A. Beta carotene is administered to reduce the severity of photosensitivity reactions in patients with erythropoietic protoporphyria (PORPHYRIA, ERYTHROPOIETIC). f 0 18 22 0 0 0 10 NA 0 0 InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+ C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C 19 17 OENHQHLEOONYIE-JLTXGRSLSA-N OFM 3924 CHNaO3 84.006 4205 144-55-8 sodium bicarbonate 253 A white, crystalline powder that is commonly used as a pH buffering agent, an electrolyte replenisher, systemic alkalizer and in topical cleansing solutions. f NA 208 3982 He 4.003 4262 0.28 7440-59-7 helium 52 " -INDIGO-08151712122D 1 0 0 0 0 0 0 0 0 0999 V2000 -0.2946 -0.0295 0.0000 He 0 0 0 0 0 0 0 0 0 0 0 0 M END " A noble gas with the atomic symbol He, atomic number 2, and atomic weight 4.003. It is a colorless, odorless, tasteless gas that is not combustible and does not support combustion. It was first detected in the sun and is now obtained from natural gas. Medically it is used as a diluent for other gases, being especially useful with oxygen in the treatment of certain cases of respiratory obstruction, and as a vehicle for general anesthetics. f 0 0 0 0 0 0 0 NA 0 0 InChI=1S/He [He] 0 52 SWQJXJOGLNCZEY-UHFFFAOYSA-N 3980 S 32.06 4260 7704-34-9 sulfur 190 " -INDIGO-08151712122D 1 0 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 S 0 0 0 0 0 15 0 0 0 0 0 0 M END " An element that is a member of the chalcogen family. It has an atomic symbol S, atomic number 16, and atomic weight [32.059; 32.076]. It is found in the amino acids cysteine and methionine. f 0 0 0 0 0 0 0 NA 0 0 InChI=1S/S [S] 0 185 NINIDFKCEFEMDL-UHFFFAOYSA-N 3993 F2H2Sn 158.723 4273 -1.32 7783-47-3 stannous fluoride 130 " -INDIGO-08151712122D 3 2 0 0 0 0 0 0 0 0999 V2000 -2.1509 -1.0607 0.0000 Sn 0 0 0 0 0 0 0 0 0 0 0 0 -2.9759 -1.0607 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3259 -1.0607 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 M END " Inorganic fluorides of tin. They include both stannic fluoride (tin tetrafluoride) and stannous fluoride (tin difluoride). The latter is used in the prevention of dental caries. f 0 0 0 0 2 0 0 NA 0 0 InChI=1S/2FH.Sn/h2*1H;/q;;+2/p-2 F[SnH2]F 0 109 ANOBYBYXJXCGBS-UHFFFAOYSA-L 3994 S2Se 143.09 4274 0.54 7488-56-4 selenium sulfide 91 " -INDIGO-08151712122D 3 2 0 0 0 0 0 0 0 0999 V2000 -2.4455 -0.5009 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 -1.6205 -0.5009 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2705 -0.5009 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 M END " f 0 0 0 0 0 0 0 NA 0 0 InChI=1S/S2Se/c1-3-2 S=[Se]=S 2 86 JNMWHTHYDQTDQZ-UHFFFAOYSA-N OFP 3997 Fe 55.845 4277 -1.32 7439-89-6 iron 45 " -INDIGO-08151712122D 1 0 0 0 0 0 0 0 0 0999 V2000 -2.8286 0.1179 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 M END " A metallic element with atomic symbol Fe, atomic number 26, and atomic weight 55.85. It is an essential constituent of HEMOGLOBINS; CYTOCHROMES; and IRON-BINDING PROTEINS. It plays a role in cellular redox reactions and in the transport of OXYGEN. f 0 0 0 0 0 0 0 NA 0 0 InChI=1S/Fe [Fe] 0 45 XEEYBQQBJWHFJM-UHFFFAOYSA-N 4008 CMgO3 84.313 4288 546-93-0 magnesium carbonate 38 f NA 35 4010 MgO4S 120.36 4290 7487-88-9 magnesium sulfate 128 A small colorless crystal used as an anticonvulsant, a cathartic, and an electrolyte replenisher in the treatment of pre-eclampsia and eclampsia. It causes direct inhibition of action potentials in myometrial muscle cells. Excitation and contraction are uncoupled, which decreases the frequency and force of contractions. (From AMA Drug Evaluations Annual, 1992, p1083) f NA 122 4016 IK 166.003 4296 7681-11-0 potassium iodide 36 An inorganic compound that is used as a source of iodine in thyrotoxic crisis and in the preparation of thyrotoxic patients for thyroidectomy. (From Dorland, 27th ed) f NA 36 4095 Xe 131.293 4369 1.28 7440-63-3 xenon " -INDIGO-08151712122D 1 0 0 0 0 0 0 0 0 0999 V2000 -0.1768 -0.4420 0.0000 Xe 0 0 0 0 0 0 0 0 0 0 0 0 M END " A noble gas with the atomic symbol Xe, atomic number 54, and atomic weight 131.30. It is found in the earth's atmosphere and has been used as an anesthetic. f 0 0 0 0 0 0 0 NA 0 0 InChI=1S/Xe [Xe] 0 FHNFHKCVQCLJFQ-UHFFFAOYSA-N 4178 I2 253.809 4446 7553-56-2 iodine 54 " -INDIGO-08151712132D 2 1 0 0 0 0 0 0 0 0999 V2000 -3.2411 -0.9134 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -2.4161 -0.9134 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 M END " A nonmetallic element of the halogen group that is represented by the atomic symbol I, atomic number 53, and atomic weight of 126.90. It is a nutritionally essential element, especially important in thyroid hormone synthesis. In solution, it has anti-infective properties and is used topically. f 0 0 0 0 2 0 0 NA 0 0 InChI=1S/I2/c1-2 II 0 54 PNDPGZBMCMUPRI-UHFFFAOYSA-N 4235 FH 20.006 4499 7664-39-3 hydrofluoric acid 17 " -INDIGO-08151712132D 1 0 0 0 0 0 0 0 0 0999 V2000 -1.4732 0.0589 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 M END " Hydrofluoric acid. A solution of hydrogen fluoride in water. It is a colorless fuming liquid which can cause painful burns. f 0 0 0 0 1 0 0 NA 0 0 InChI=1S/FH/h1H F 0 17 KRHYYFGTRYWZRS-UHFFFAOYSA-N 4270 Cl2Cu 134.45 4530 -1.32 -0.48 7447-39-4 cupric chloride 1 " -INDIGO-08151712132D 3 2 0 0 0 0 0 0 0 0999 V2000 -1.7089 -0.0589 0.0000 Cu 0 0 0 0 0 0 0 0 0 0 0 0 -2.5339 -0.0589 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8839 -0.0589 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 M END " f 0 0 0 0 2 0 0 NA 0 0 InChI=1S/2ClH.Cu/h2*1H;/q;;+2/p-2 Cl[Cu]Cl 0 1 ORTQZVOHEJQUHG-UHFFFAOYSA-L OFP 4283 Cl2Fe 126.75 4543 -1.32 -0.58 7758-94-3 ferrous chloride " -INDIGO-08151712132D 3 2 0 0 0 0 0 0 0 0999 V2000 -4.2723 -0.0884 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 -3.4473 -0.0884 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.0973 -0.0884 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 M END " induces convulsions; RN given refers to parent cpd f 0 0 0 0 2 0 0 NA 0 0 InChI=1S/2ClH.Fe/h2*1H;/q;;+2/p-2 Cl[Fe]Cl 0 NMCUIPGRVMDVDB-UHFFFAOYSA-L 4901 Cl3Cr 158.35 5118 -1.32 -1.43 10025-73-7 chromic chloride 11 " -INDIGO-08151712132D 4 3 0 0 0 0 0 0 0 0999 V2000 -0.1768 -0.2062 0.0000 Cr 0 0 0 0 0 0 0 0 0 0 0 0 -1.0018 -0.2062 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2357 -0.9207 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2357 0.5082 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 M END " Trivalent chromium is part of glucose tolerance factor, an activator of insulin-mediated reactions. Chromium helps to maintain normal glucose metabolism and peripheral nerve function. f 0 0 0 0 3 0 0 NA 0 0 InChI=1S/3ClH.Cr/h3*1H;/q;;;+3/p-3 Cl[Cr](Cl)Cl 0 9 QSWDMMVNRMROPK-UHFFFAOYSA-K OFP 4324 CHI3 393.732 4579 3.54 -3.44 75-47-8 0 iodoform " -INDIGO-08151712132D 4 3 0 0 0 0 0 0 0 0999 V2000 -1.3259 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5009 -1.0312 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.7384 -0.3168 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.7384 -1.7457 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 M END " f 0 1 0 0 3 0 0 NA 0 0 InChI=1S/CHI3/c2-1(3)4/h1H IC(I)I 0 OKJPEAGHQZHRQV-UHFFFAOYSA-N 4362 C40H56 536.888 4617 12 -6.13 502-65-8 2 lycopene 2 " -INDIGO-08151712132D 40 39 0 0 0 0 0 0 0 0999 V2000 4.6459 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9309 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3608 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6459 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0757 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5011 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7906 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5055 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2204 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5055 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9353 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6502 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3651 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7903 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0820 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3651 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5052 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7903 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2201 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9350 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6500 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3649 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6500 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0798 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7947 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5096 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2245 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5096 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9394 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6543 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3692 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0841 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3692 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 13 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 M END " A carotenoid and red pigment produced by tomatoes, other red fruits and vegetables, and photosynthetic algae. It is a key intermediate in the biosynthesis of other carotenoids, and has antioxidant, anti-carcinogenic, radioprotective, and anti-inflammatory properties. f 0 14 26 0 0 0 16 NA 0 0 InChI=1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,32-18+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+ CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCC=C(C)C 13 2 OAIJSZIZWZSQBC-GYZMGTAESA-N 4382 HNaO 39.997 4636 1310-73-2 sodium hydroxide 1 A highly caustic substance that is used to neutralize acids and make sodium salts. (From Merck Index, 11th ed) f NA 1 5798 5488 2140211-48-7 pabinafusp alfa " Mrv2114 11212108460D 0 0 0 0 0 999 V3000 M V30 BEGIN CTAB M V30 COUNTS 0 0 0 0 0 M V30 BEGIN ATOM M V30 END ATOM M V30 END CTAB M END " Pabinafusp alfa is a fusion protein consisting of a humanized anti-hTfR antibody and hIDS. The humanized anti-hTfR antibody is considered to bind to TfRs expressed in the luminal cell membrane of brain microvascular endothelial cells composing the blood-brain barrier, being transported together with the TfR, passing through brain microvascular endothelial cells via transcytosis (which involves the mechanisms of uptake into the cell via endocytosis and release outside the cell via exocytosis) and further penetrating the basal lamina into neuronal cells in the brain parenchyma. In addition, after binding of pabinafusp alfa to M6PR on the cell membrane and cellular uptake via endocytosis, newly formed endosomes are thought to fuse with lysosomes and move into them. In patients with MPS, the type of accumulating GAG differs depending on the MPS phenotype, and CNS symptoms develops in patients with MPS phenotypes that are associated with the accumulation of HS. HS concentrations in CSF are high in patients with MPS-II who have intellectual disability, compared with those who do not have intellectual disability. These findings and other factors have suggested that HS plays a vital role in the development of CNS symptoms. The hIDS of pabinafusp alfa is considered to promote the degradation of HS in the brain parenchyma, thereby suppressing the development or progression of CNS symptoms. It has been demonstrated that pabinafusp alfa has binding affinity for M6PR and hTfR, and is taken up by human fibroblasts via the receptors. f NA 4434 C5F12 288.036 4685 3.83 -3.88 678-26-2 0 perflenapent perfl- " -INDIGO-08151712132D 17 16 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -1.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -1.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4138 -0.7374 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4117 -0.7374 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -1.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1287 -2.5790 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3032 -2.5790 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -1.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1266 -2.5790 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3011 -2.5790 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -1.8641 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8436 -0.7374 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0181 -0.7374 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -1.8641 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8436 -0.7374 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0181 -0.7374 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 M END " a phase shift contrast agent that uses dodecafluoropentane as the enhancing gas f 0 5 0 0 12 0 4 NA 0 0 InChI=1S/C5F12/c6-1(7,2(8,9)4(12,13)14)3(10,11)5(15,16)17 FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 0 NJCBUSHGCBERSK-UHFFFAOYSA-N 4545 HgI2 454.401 4789 1.5 7774-29-0 mercuric iodide -mer- " -INDIGO-08151712132D 3 2 0 0 0 0 0 0 0 0999 V2000 0.4420 -0.1768 0.0000 Hg 0 0 0 0 0 0 0 0 0 0 0 0 1.2670 -0.1768 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.3830 -0.1768 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 M END " f 0 0 0 0 2 0 0 NA 0 0 InChI=1S/Hg.2HI/h;2*1H/q+2;;/p-2 I[Hg]I 0 YFDLHELOZYVNJE-UHFFFAOYSA-L 5060 5263 1044511-01-4 benralizumab 2 -zumab " Mrv2001 12022013590D 0 0 0 0 0 999 V3000 M V30 BEGIN CTAB M V30 COUNTS 0 0 0 0 0 M V30 BEGIN ATOM M V30 END ATOM M V30 END CTAB M END " Benralizumab is a humanized afucosylated, monoclonal antibody (IgG1, kappa) that directly binds to the alpha subunit of the human interleukin-5 receptor (IL-5Ralpha) with a dissociation constant of 11 pM. The IL-5 receptor is expressed on the surface of eosinophils and basophils. In an in vitro setting, the absence of fucose in the Fc domain of benralizumab facilitates binding (45.5 nM) to FcɣRIII receptors on immune effectors cells, such as natural killer (NK) cells, leading to apoptosis of eosinophils and basophils through antibody-dependent cell-mediated cytotoxicity (ADCC). Inflammation is an important component in the pathogenesis of asthma. Multiple cell types (e.g., mast cells, eosinophils, neutrophils, macrophages, lymphocytes) and mediators (e.g., histamine, eicosanoids, leukotrienes, cytokines) are involved in inflammation. Benralizumab, by binding to the IL-5Ralpha chain, reduces eosinophils through ADCC; however, the mechanism of benralizumab action in asthma has not been definitively established. f NA 1 5076 5279 680188-33-4 ibalizumab 1 -zumab " Mrv2001 02032109360D 0 0 0 0 0 999 V3000 M V30 BEGIN CTAB M V30 COUNTS 0 0 0 0 0 M V30 BEGIN ATOM M V30 END ATOM M V30 END CTAB M END " Ibalizumab-uiyk, a recombinant humanized monoclonal antibody, blocks HIV-1 from infecting CD4+ T cells by binding to domain 2 of CD4 and interfering with post-attachment steps required for the entry of HIV-1 virus particles into host cells and preventing the viral transmission that occurs via cell-cell fusion f NA 1 5078 5281 1326244-10-3 tildrakizumab 1 -zumab " Mrv2001 01212116010D 0 0 0 0 0 999 V3000 M V30 BEGIN CTAB M V30 COUNTS 0 0 0 0 0 M V30 BEGIN ATOM M V30 END ATOM M V30 END CTAB M END " Tildrakizumab is a humanized IgG1/k monoclonal antibody that selectively binds to the p19 subunit of IL-23 and inhibits its interaction with the IL-23 receptor. IL-23 is a naturally occurring cytokine that is involved in inflammatory and immune responses. Tildrakizumab inhibits the release of proinflammatory cytokines and chemokines. f NA 1 5079 5282 1610833-03-8 burosumab 3 -umab " Mrv2001 12022013590D 0 0 0 0 0 999 V3000 M V30 BEGIN CTAB M V30 COUNTS 0 0 0 0 0 M V30 BEGIN ATOM M V30 END ATOM M V30 END CTAB M END " X-linked hypophosphatemia is caused by excess fibroblast growth factor 23 (FGF23) which suppresses renal tubular phosphate reabsorption and the renal production of 1,25 dihydroxy vitamin D. Burosumab-twza binds to and inhibits the biological activity of FGF23 restoring renal phosphate reabsorption and increasing the serum concentration of 1,25 dihydroxy vitamin D. f NA 1 4946 5161 53608-75-6 pancrelipase 2 -ase A standardized enzyme concentrate containing the pancreatic enzymes, lipase, protease and amylase used in enzyme substitution therapy. Lipase, protease and amylase break down fat, protein, and starches, respectively in the small intestine, thereby promoting digestion. Pancrelipase is used to reduce malabsorption when the pancreas is unable to secrete sufficient amounts of these enzymes. f NA 2 5081 5284 1582205-90-0 erenumab 4 -umab " Mrv2001 02032109360D 0 0 0 0 0 999 V3000 M V30 BEGIN CTAB M V30 COUNTS 0 0 0 0 0 M V30 BEGIN ATOM M V30 END ATOM M V30 END CTAB M END " Erenumab-aooe is a human monoclonal antibody that binds to the calcitonin gene-related peptide (CGRP) receptor and antagonizes CGRP receptor function. f NA 1 5436 5338 1335098-50-4 ropeginterferon alfa-2b Ropeginterferon alfa-2b is a recombinant interferon alfa-2b conjugated with a two-arm methoxypolyethylene glycol (mPEG). It belongs to the class of type I interferons which exhibit their cellular effects by binding to a transmembrane receptor termed interferon alfa receptor (IFNAR). Binding to IFNAR initiates a downstream signalling cascade through the activation of kinases, in particular Janus kinase 1 (JAK1) and tyrosine kinase 2 (TYK2) and activator of transcription (STAT) proteins. Nuclear translocation of STAT proteins controls distinct gene-expression programs and exhibit various cellular effects. Interferon alfa was shown to have an inhibitory effect on the proliferation of hematopoietic and bone marrow fibroblast progenitor cells and antagonised the action of growth factors and other cytokines that have a role in the development of myelofibrosis. These actions may be involved in the therapeutic effects of interferon alfa in polycythaemia vera.Further, it was demonstrated that interferon alfa is able to decrease the mutated JAK2V617F allele burden in patients with polycythaemia vera (a V617F point mutation in the JAK2 kinase is a hallmark of polycythaemia vera and is present in approximately 95% of patients) f NA 5908 5500 1572943-04-4 tezepelumab -umab " Mrv2114 03082215560D 0 0 0 0 0 999 V3000 M V30 BEGIN CTAB M V30 COUNTS 0 0 0 0 0 M V30 BEGIN ATOM M V30 END ATOM M V30 END CTAB M END " Tezepelumab-ekko is a thymic stromal lymphopoietin (TSLP) blocker, human monoclonal antibody IgG2lambda that binds to human TSLP with a dissociation constant of 15.8 pM and blocks its interaction with the heterodimeric TSLP receptor. TSLP is a cytokine mainly derived from epithelial cells and occupies an upstream position in the asthma inflammatory cascade. Airway inflammation is an important component in the pathogenesis of asthma. Multiple cell types (e.g., mast cells, eosinophils, neutrophils, macrophages, lymphocytes, ILC2 cells) and mediators (e.g., histamine, eicosanoids, leukotrienes, cytokines) are involved in airway inflammation. Blocking TSLP with tezepelumab-ekko reduces biomarkers and cytokines associated with inflammation including blood eosinophils, airway submucosal eosinophils, IgE, FeNO, IL-5, and IL-13; however, the mechanism of tezepelumab-ekko action in asthma has not been definitively established. f NA 5920 5512 2049079-64-1 sutimlimab -imab " Mrv2114 05202213080D 0 0 0 0 0 999 V3000 M V30 BEGIN CTAB M V30 COUNTS 0 0 0 0 0 M V30 BEGIN ATOM M V30 END ATOM M V30 END CTAB M END " Sutimlimab-jome is an immunoglobulin G (IgG), subclass 4 (IgG4) monoclonal antibody (mAb) that inhibits the classical complement pathway (CP) and specifically binds to complement protein component 1, s subcomponent (C1s), a serine protease which cleaves C4. Sutimlimab­-jome does not inhibit the lectin and alternative pathways. Inhibition of the classical complement pathway at the level of C1s prevents deposition of complement opsonins on the surface of RBCs, resulting in inhibition of hemolysis in patients with CAD. f NA 5921 5513 1874157-95-5 tebentafusp " Mrv2114 05202217180D 0 0 0 0 0 999 V3000 M V30 BEGIN CTAB M V30 COUNTS 0 0 0 0 0 M V30 BEGIN ATOM M V30 END ATOM M V30 END CTAB M END " Tebentafusp-tebn is a bispecific gp100 peptide-HLA-A02:01 directed T cell receptor CD3 T cell engager. The TCR arm binds to a gp100 peptide presented by human leukocyte antigen-A*02:01 (HLA¬ A02:01) on the cell surface of uveal melanoma tumor cells. In vitro, tebentafusp-tebn bound to HLA-A02:01-positive uveal melanoma cells and activated polyclonal T cells to release inflammatory cytokines and cytolytic proteins, which results in direct lysis of uveal melanoma tumor cells. f NA 5922 5514 1673516-98-7 relatlimab " Mrv2114 05202219430D 0 0 0 0 0 999 V3000 M V30 BEGIN CTAB M V30 COUNTS 0 0 0 0 0 M V30 BEGIN ATOM M V30 END ATOM M V30 END CTAB M END " Relatlimab is a human IgG4 monoclonal antibody that binds to the LAG-3 receptor, blocks interaction with its ligands, including MHC II, and reduces LAG-3 pathway-mediated inhibition of the immune response. Antagonism of this pathway promotes T cell proliferation and cytokine secretion. Binding of the PD-1 ligands, PD-L1 and PD-L2, to the PD-1 receptor found on T cells, inhibits T-cell proliferation and cytokine production. Upregulation of PD-1 ligands occurs in some tumors, and signaling through this pathway can contribute to inhibition of active T-cell immune surveillance of tumors. Nivolumab is a human IgG4 monoclonal antibody that binds to the PD-1 receptor, blocks interaction with its ligands PD-L1 and PD-L2, and reduces PD-1 pathwaymediated inhibition of the immune response, including the anti-tumor immune response. In syngeneic mouse tumor models, blocking PD-1 activity resulted in decreased tumor growth. The combination of nivolumab (anti-PD-1) and relatlimab (anti-LAG-3) results in increased T-cell activation compared to the activity of either antibody alone. In murine syngeneic tumor models, LAG-3 blockade potentiates the anti-tumor activity of PD-1 blockage, inhibiting tumor growth and promoting tumor regression. f NA 5923 5515 1607793-29-2 faricimab -imab " Mrv2114 05232217440D 0 0 0 0 0 999 V3000 M V30 BEGIN CTAB M V30 COUNTS 0 0 0 0 0 M V30 BEGIN ATOM M V30 END ATOM M V30 END CTAB M END " Faricimab is a humanized bispecific antibody that acts through inhibition of two pathways by binding to VEGF-A and Ang-2. By inhibiting VEGF-A, faricimab suppresses endothelial cell proliferation, neovascularization and vascular permeability. By inhibiting Ang-2, faricimab is thought to promote vascular stability and desensitize blood vessels to the effects of VEGF-A. Ang-2 levels are increased in some patients with nAMD and DME. The contribution of Ang-2 inhibition to the treatment effect and clinical response for nAMD and DME has yet to be established. f NA 5925 5517 1663481-09-1 somatrogon som- " Mrv2114 06062213460D 0 0 0 0 0 999 V3000 M V30 BEGIN CTAB M V30 COUNTS 0 0 0 0 0 M V30 BEGIN ATOM M V30 END ATOM M V30 END CTAB M END " Somatrogon is a glycoprotein comprised of the amino acid sequence of hGH with one copy of the of C-terminal peptide (CTP) from the beta chain of human chorionic gonadotropin (hCG) at the N-terminus and two copies of CTP (in tandem) at the C-terminus. The glycosylation and CTP domains account for the half-life of somatrogon, which allows for weekly dosing. Somatrogon binds to the GH receptor and initiates a signal transduction cascade culminating in changes in growth and metabolism. Consistent with GH signalling, somatrogon binding leads to activation of the STAT5b signalling pathway and increases the serum concentration of IGF-1. IGF-1 was found to increase in a dose-dependent manner during treatment with somatrogon partially mediating the clinical effect. As a result, GH and IGF-1 stimulate metabolic changes, linear growth and enhance growth velocity in paediatric patients with GHD. f NA 5957 5549 9000-70-8 gelatin " Mrv2114 07262214420D 0 0 0 0 0 999 V3000 M V30 BEGIN CTAB M V30 COUNTS 0 0 0 0 0 M V30 BEGIN ATOM M V30 END ATOM M V30 END CTAB M END " A product formed from skin, white connective tissue, or bone COLLAGEN. It is used as protein food adjuvant, plasma substitute, hemostatic, suspending agent in pharmaceutical preparations, and in the manufacturing of capsules and suppositories f NA 5963 5555 192230-37-8 hemoglobin glutamer-200 (bovine) " Mrv2114 07262215000D 0 0 0 0 0 999 V3000 M V30 BEGIN CTAB M V30 COUNTS 0 0 0 0 0 M V30 BEGIN ATOM M V30 END ATOM M V30 END CTAB M END " a hemoglobin-based oxygen carrier f NA 5969 5561 9005-97-4 iodinated casein " Mrv2114 07262215120D 0 0 0 0 0 999 V3000 M V30 BEGIN CTAB M V30 COUNTS 0 0 0 0 0 M V30 BEGIN ATOM M V30 END ATOM M V30 END CTAB M END " f NA 5970 5562 9004-66-4 iron dextran " Mrv2114 07262215180D 0 0 0 0 0 999 V3000 M V30 BEGIN CTAB M V30 COUNTS 0 0 0 0 0 M V30 BEGIN ATOM M V30 END ATOM M V30 END CTAB M END " A complex of ferric oxyhydroxide with dextrans of 5000 to 7000 daltons in viscous solution containing 50 mg/ml of iron. It is supplied as parenteral preparation and is used as hematinic. (Goodman and Gilmans The Pharmacological Basis of Therapeutics, 8th ed, p1292) f NA 6125 5638 102744-97-8 sometribove som- " Mrv2114 07272210570D 0 0 0 0 0 999 V3000 M V30 BEGIN CTAB M V30 COUNTS 0 0 0 0 0 M V30 BEGIN ATOM M V30 END ATOM M V30 END CTAB M END " f NA 6009 5601 9002-67-9 luteinizing hormone " Mrv2114 07262220500D 0 0 0 0 0 999 V3000 M V30 BEGIN CTAB M V30 COUNTS 0 0 0 0 0 M V30 BEGIN ATOM M V30 END ATOM M V30 END CTAB M END " A major gonadotropin secreted by the adenohypophysis (PITUITARY GLAND, ANTERIOR). Luteinizing hormone regulates steroid production by the interstitial cells of the TESTIS and the OVARY. The preovulatory LUTEINIZING HORMONE surge in females induces OVULATION, and subsequent LUTEINIZATION of the follicle. LUTEINIZING HORMONE consists of two noncovalently linked subunits, alpha and beta. Within species, the alpha subunit is common in the three pituitary glycoprotein hormones (TSH, LH and FSH), but the beta subunit is unique and confers its biological specificity f NA 5031 5237 1189541-98-7 sarilumab 4 -umab Sarilumab is a human recombinant monoclonal antibody of the IgG1 subclass. Sarilumab is produced by recombinant DNA technology in Chinese Hamster Ovary cell suspension culture. Sarilumab binds to both soluble and membrane-bound IL-6 receptors (sIL-6R and mIL-6R), and has been shown to inhibit IL-6-mediated signaling through these receptors. IL-6 is a pleiotropic pro-inflammatory cytokine produced by a variety of cell types including T- and B-cells, lymphocytes, monocytes, and fibroblasts. IL-6 has been shown to be involved in diverse physiological processes such as T-cell activation, induction of immunoglobulin secretion, initiation of hepatic acute phase protein synthesis, and stimulation of hematopoietic precursor cell proliferation and differentiation. IL-6 is also produced by synovial and endothelial cells leading to local production of IL-6 in joints affected by inflammatory processes such as rheumatoid arthritis. Based on encouraging results in China with a similar drug, tocilizumab, a phase 2/3 US study evaluating efficacy and safety of sarilumab in patients hospitalized with severe COVID-19 was performed. At the moment, there are insufficient data to recommend either for or against use of sarilumab for hospitalized patients with COVID-19. f NA 1 4869 5088 222535-22-0 alefacept -lefacept A recombinant human fusion protein of LFA-3 antigen and immunoglobulin IGG1 that binds to CD2 ANTIGENS on memory T-LYMPHOCYTES, preventing their activation and proliferation. It is used in the management of moderate to severe chronic plaque PSORIASIS. f NA 4870 5089 332348-12-6 abatacept 4 -tacept A fusion protein immunoconjugate of the extracellular domain of CTLA4 and the Fc domain of human IgG1. It functions as a T-cell co-stimulation blocker that inhibits TNF-ALPHA and prevents the activation of T-LYMPHOCYTES. It is used in the treatment of RHEUMATOID ARTHRITIS. f NA 1 5007 5216 1349719-22-7 crisantaspase 1 -ase Asparaginase Erwinia chrysanthemi catalyzes the deamidation of asparagine to aspartic acid and ammonia, resulting in a reduction in circulating levels of asparagine. The mechanism of action of ERWINAZE is thought to be based on the inability of leukemic cells to synthesize asparagine due to lack of asparagine synthetase activity, resulting in cytotoxicity specific for leukemic cells that depend on an exogenous source of amino acid asparagine for their protein metabolism and survival. f NA 1 5016 5224 1190264-60-8 dupilumab 3 -umab Dupilumab is a human monoclonal IgG4 antibody that inhibits interleukin-4 (IL-4) and interleukin-13 (IL-13) signaling by specifically binding to the IL-4Rα subunit shared by the IL-4 and IL-13 receptor complexes. Dupilumab inhibits IL-4 signaling via the Type I receptor and both IL-4 and IL-13 signaling through the Type II receptor. Blocking IL-4Rα with dupilumab inhibits IL-4 and IL-13 cytokine-induced responses, including the release of proinflammatory cytokines, chemokines and IgE. f NA 1 4893 5109 9039-53-6 urokinase -ase A proteolytic enzyme that converts PLASMINOGEN to FIBRINOLYSIN where the preferential cleavage is between ARGININE and VALINE. It was isolated originally from human URINE, but is found in most tissues of most VERTEBRATES. f NA 5737 5433 2375952-29-5 ansuvimab -vimab " Mrv2001 01132120390D 0 0 0 0 0 999 V3000 M V30 BEGIN CTAB M V30 COUNTS 0 0 0 0 0 M V30 BEGIN ATOM M V30 END ATOM M V30 END CTAB M END " EBANGA (ansuvimab-zykl) is a Zaire ebolavirus (EBOV) glycoprotein 1 (GP1)-directed recombinant, human IgG1kappa monoclonal antibody that binds to the glycan cap and inner chalice of the EBOV GP1 subunit. The epitope to which it binds is located within the receptor binding domain of EBOV consisting of amino acids LEIKKPDGS (GP residues 111–119). f NA 5738 5434 1350624-75-7 margetuximab -ximab " Mrv2001 01142115140D 0 0 0 0 0 999 V3000 M V30 BEGIN CTAB M V30 COUNTS 0 0 0 0 0 M V30 BEGIN ATOM M V30 END ATOM M V30 END CTAB M END " Margetuximab-cmkb, a HER2/neu receptor antagonist, is a chimeric Fc-engineered IgG1 kappa monoclonal antibody. It binds to the extracellular domain of the human epidermal growth factor receptor 2 protein (HER2). Upon binding to HER2-expressing tumor cells, margetuximab-cmkb inhibits tumor cell proliferation, reduces shedding of the HER2 extracellular domain and mediates antibody-dependent cellular cytotoxicity (ADCC). f NA 5739 5435 1879925-92-4 naxitamab -tamab " Mrv2001 01162117590D 0 0 0 0 0 999 V3000 M V30 BEGIN CTAB M V30 COUNTS 0 0 0 0 0 M V30 BEGIN ATOM M V30 END ATOM M V30 END CTAB M END " Naxitamab-gqgk is a glycolipid disialoganglioside (GD2)-binding recombinant humanized monoclonal IgG1 antibody, that contains human framework regions and murine complementarity-determining regions. Naxitamab-gqgk binds to the glycolipid GD2. GD2 is a disialoganglioside that is overexpressed on neuroblastoma cells and other cells of neuroectodermal origin, including the central nervous system and peripheral nerves. In vitro, naxitamab-gqgk was able to bind to cell surface GD2 and induce complement dependent cytotoxicity (CDC) and antibody dependent cell-mediated cytotoxicity (ADCC). f NA